Results from an EMSL Arrows Calculation
 |
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Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=39635
bylaska@archive.emsl.pnl.gov:chemdb2/27/24/dft-b3lyp-C5H6N2O2-66266.out-2016-12-14-5:55:30
argument 1 = /home/bylaska/SNWC/tntjob_66266/dft-C5H6N2O2-67196-2016-11-23-5:19:42.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/SNWC/tntjob_66266
title "swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961 "
#vtag= osmiles:CC1=CNC(=O)NC1=O:osmiles
echo
start dft-b3lyp-C5H6N2O2-66266
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 1.05568 0.05533 0.00300
C 2.54443 0.12389 -0.07719
C 3.25243 1.25963 -0.10760
N 4.61495 1.24609 -0.21051
H 5.13829 2.11305 -0.25837
C 5.35864 0.10070 -0.28019
O 6.57885 0.12540 -0.40684
N 4.65324 -1.06481 -0.20716
H 5.17627 -1.92386 -0.26320
C 3.29068 -1.16208 -0.14172
O 2.71451 -2.24417 -0.14294
H 0.60742 1.05214 0.07278
H 0.74076 -0.51345 0.88374
H 0.64826 -0.43042 -0.88979
H 2.78537 2.23894 -0.06637
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
N library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.635000 1.635000 2.126000 1.172000 2.096000 1.576000 2.126000 1.172000 2.096000 1.576000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-C5H6N2O2-66266.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
33
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C5H6N2O2-66266.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
34
gaussian
output lumo-restricted.cube
end
task dplot
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we20961
program = /home/bylaska/bin/nwchem
date = Tue Dec 13 12:56:17 2016
compiled = Wed_Oct_05_12:43:14_2016
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28246
ga revision = 10646
input = /home/bylaska/SNWC/tntjob_66266/dft-C5H6N2O2-67196-2016-11-23-5:19:42.nw
prefix = dft-b3lyp-C5H6N2O2-66266.
data base = /home/bylaska/SNWC/tntjob_66266/dft-b3lyp-C5H6N2O2-66266.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/SNWC/tntjob_66266
0 scratch = .
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.69177061 0.22017818 0.17671727
2 C 6.0000 -1.20302061 0.28873818 0.09652727
3 C 6.0000 -0.49502061 1.42447818 0.06611727
4 N 7.0000 0.86749939 1.41093818 -0.03679273
5 H 1.0000 1.39083939 2.27789818 -0.08465273
6 C 6.0000 1.61118939 0.26554818 -0.10647273
7 O 8.0000 2.83139939 0.29024818 -0.23312273
8 N 7.0000 0.90578939 -0.89996182 -0.03344273
9 H 1.0000 1.42881939 -1.75901182 -0.08948273
10 C 6.0000 -0.45677061 -0.99723182 0.03199727
11 O 8.0000 -1.03294061 -2.07932182 0.03077727
12 H 1.0000 -3.14003061 1.21698818 0.24649727
13 H 1.0000 -3.00669061 -0.34860182 1.05745727
14 H 1.0000 -3.09919061 -0.26557182 -0.71607273
15 H 1.0000 -0.96208061 2.40378818 0.10734727
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 441.5823514395
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 1.49248
2 Stretch 1 12 1.09519
3 Stretch 1 13 1.09471
4 Stretch 1 14 1.09500
5 Stretch 2 3 1.33869
6 Stretch 2 10 1.48821
7 Stretch 3 4 1.36647
8 Stretch 3 15 1.08577
9 Stretch 4 5 1.01380
10 Stretch 4 6 1.36742
11 Stretch 6 7 1.22701
12 Stretch 6 8 1.36431
13 Stretch 8 9 1.00731
14 Stretch 8 10 1.36759
15 Stretch 10 11 1.22593
16 Bend 1 2 3 124.59312
17 Bend 1 2 10 117.56936
18 Bend 2 1 12 111.70875
19 Bend 2 1 13 110.73522
20 Bend 2 1 14 110.34755
21 Bend 2 3 4 121.37593
22 Bend 2 3 15 122.46914
23 Bend 2 10 8 116.11732
24 Bend 2 10 11 121.80926
25 Bend 3 2 10 117.83444
26 Bend 3 4 5 120.65087
27 Bend 3 4 6 123.67134
28 Bend 4 3 15 116.14980
29 Bend 4 6 7 121.95442
30 Bend 4 6 8 115.57215
31 Bend 5 4 6 115.66740
32 Bend 6 8 9 117.20066
33 Bend 6 8 10 125.34215
34 Bend 7 6 8 122.47244
35 Bend 8 10 11 122.07239
36 Bend 9 8 10 117.34388
37 Bend 12 1 13 107.69160
38 Bend 12 1 14 107.66312
39 Bend 13 1 14 108.56918
40 Torsion 1 2 3 4 -178.57848
41 Torsion 1 2 3 15 0.56604
42 Torsion 1 2 10 8 -179.65917
43 Torsion 1 2 10 11 0.70285
44 Torsion 2 3 4 5 178.30111
45 Torsion 2 3 4 6 -0.47477
46 Torsion 2 10 8 6 -3.24261
47 Torsion 2 10 8 9 -179.25073
48 Torsion 3 2 1 12 -2.16573
49 Torsion 3 2 1 13 -122.19650
50 Torsion 3 2 1 14 117.56759
51 Torsion 3 2 10 8 0.94991
52 Torsion 3 2 10 11 -178.68806
53 Torsion 3 4 6 7 178.08309
54 Torsion 3 4 6 8 -1.56327
55 Torsion 4 3 2 10 0.76563
56 Torsion 4 6 8 9 179.54178
57 Torsion 4 6 8 10 3.52851
58 Torsion 5 4 3 15 -0.89484
59 Torsion 5 4 6 7 -0.74854
60 Torsion 5 4 6 8 179.60510
61 Torsion 6 4 3 15 -179.67073
62 Torsion 6 8 10 11 176.39433
63 Torsion 7 6 8 9 -0.10256
64 Torsion 7 6 8 10 -176.11583
65 Torsion 9 8 10 11 0.38621
66 Torsion 10 2 1 12 178.48856
67 Torsion 10 2 1 13 58.45779
68 Torsion 10 2 1 14 -61.77812
69 Torsion 10 2 3 15 179.91015
XYZ format geometry
-------------------
15
geometry
C -2.69177061 0.22017818 0.17671727
C -1.20302061 0.28873818 0.09652727
C -0.49502061 1.42447818 0.06611727
N 0.86749939 1.41093818 -0.03679273
H 1.39083939 2.27789818 -0.08465273
C 1.61118939 0.26554818 -0.10647273
O 2.83139939 0.29024818 -0.23312273
N 0.90578939 -0.89996182 -0.03344273
H 1.42881939 -1.75901182 -0.08948273
C -0.45677061 -0.99723182 0.03199727
O -1.03294061 -2.07932182 0.03077727
H -3.14003061 1.21698818 0.24649727
H -3.00669061 -0.34860182 1.05745727
H -3.09919061 -0.26557182 -0.71607273
H -0.96208061 2.40378818 0.10734727
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.82039 | 1.49248
3 C | 2 C | 2.52976 | 1.33869
4 N | 3 C | 2.58225 | 1.36647
5 H | 4 N | 1.91581 | 1.01380
6 C | 4 N | 2.58406 | 1.36742
7 O | 6 C | 2.31872 | 1.22701
8 N | 6 C | 2.57817 | 1.36431
9 H | 8 N | 1.90353 | 1.00731
10 C | 2 C | 2.81231 | 1.48821
10 C | 8 N | 2.58438 | 1.36759
11 O | 10 C | 2.31666 | 1.22593
12 H | 1 C | 2.06960 | 1.09519
13 H | 1 C | 2.06870 | 1.09471
14 H | 1 C | 2.06924 | 1.09500
15 H | 3 C | 2.05180 | 1.08577
------------------------------------------------------------------------------
number of included internuclear distances: 15
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 12 H | 111.71
2 C | 1 C | 13 H | 110.74
2 C | 1 C | 14 H | 110.35
12 H | 1 C | 13 H | 107.69
12 H | 1 C | 14 H | 107.66
13 H | 1 C | 14 H | 108.57
1 C | 2 C | 3 C | 124.59
1 C | 2 C | 10 C | 117.57
3 C | 2 C | 10 C | 117.83
2 C | 3 C | 4 N | 121.38
2 C | 3 C | 15 H | 122.47
4 N | 3 C | 15 H | 116.15
3 C | 4 N | 5 H | 120.65
3 C | 4 N | 6 C | 123.67
5 H | 4 N | 6 C | 115.67
4 N | 6 C | 7 O | 121.95
4 N | 6 C | 8 N | 115.57
7 O | 6 C | 8 N | 122.47
6 C | 8 N | 9 H | 117.20
6 C | 8 N | 10 C | 125.34
9 H | 8 N | 10 C | 117.34
2 C | 10 C | 8 N | 116.12
2 C | 10 C | 11 O | 121.81
8 N | 10 C | 11 O | 122.07
------------------------------------------------------------------------------
number of included internuclear angles: 24
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69
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 -2.69177061 0.22017818 0.17671727
2 C 6.0000 -1.20302061 0.28873818 0.09652727
3 C 6.0000 -0.49502061 1.42447818 0.06611727
4 N 7.0000 0.86749939 1.41093818 -0.03679273
5 H 1.0000 1.39083939 2.27789818 -0.08465273
6 C 6.0000 1.61118939 0.26554818 -0.10647273
7 O 8.0000 2.83139939 0.29024818 -0.23312273
8 N 7.0000 0.90578939 -0.89996182 -0.03344273
9 H 1.0000 1.42881939 -1.75901182 -0.08948273
10 C 6.0000 -0.45677061 -0.99723182 0.03199727
11 O 8.0000 -1.03294061 -2.07932182 0.03077727
12 H 1.0000 -3.14003061 1.21698818 0.24649727
13 H 1.0000 -3.00669061 -0.34860182 1.05745727
14 H 1.0000 -3.09919061 -0.26557182 -0.71607273
15 H 1.0000 -0.96208061 2.40378818 0.10734727
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 441.5823514395
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.47631E-06
Largest S eigenvalue : 8.48345E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.48D-06 8.48D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -449.51600583
Non-variational initial energy
------------------------------
Total energy = -455.295204
1-e energy = -1486.494030
2-e energy = 589.616475
HOMO = -0.263556
LUMO = -0.016815
Time after variat. SCF: 65.5
Time prior to 1st pass: 65.5
Grid integrated density: 65.998767029912
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251494
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -453.8619989694 -8.95D+02 5.16D+01 3.41D+00 147.3
Grid integrated density: 65.999874957520
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -448.5405693925 5.32D+00 9.00D+00 3.14D+01 241.3
Grid integrated density: 65.999915445578
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -451.5623345757 -3.02D+00 2.60D+00 8.92D+00 335.4
d= 0,ls=0.0,diis 4 -451.7818554481 -2.20D-01 5.80D+01 7.66D+00 429.4
d= 0,ls=0.0,diis 5 -454.1609467208 -2.38D+00 1.29D-01 1.23D+00 511.6
d= 0,ls=0.0,diis 6 -454.2584503955 -9.75D-02 4.05D-03 2.88D-01 593.6
d= 0,ls=0.0,diis 7 -454.2852242162 -2.68D-02 7.71D-04 5.86D-02 675.6
Resetting Diis
d= 0,ls=0.0,diis 8 -454.2909352059 -5.71D-03 2.97D-04 5.85D-03 758.0
d= 0,ls=0.0,diis 9 -454.2915107580 -5.76D-04 2.03D-04 2.02D-03 840.4
d= 0,ls=0.0,diis 10 -454.2909387809 5.72D-04 1.36D-04 7.18D-03 923.0
d= 0,ls=0.0,diis 11 -454.2917260805 -7.87D-04 1.41D-05 6.02D-05 1005.5
d= 0,ls=0.0,diis 12 -454.2917327927 -6.71D-06 2.94D-06 1.15D-06 1088.0
d= 0,ls=0.0,diis 13 -454.2917328835 -9.08D-08 1.27D-06 4.55D-07 1170.6
Total DFT energy = -454.291732883468
One electron energy = -1492.413347395629
Coulomb energy = 657.040747954229
Exchange-Corr. energy = -60.501484881618
Nuclear repulsion energy = 441.582351439550
Numeric. integr. density = 65.999967972201
Total iterative time = 1105.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911344D+01
MO Center= 2.8D+00, 2.9D-01, -2.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552685 7 O s 157 0.463311 7 O s
165 0.043370 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911299D+01
MO Center= -1.0D+00, -2.1D+00, 3.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552692 11 O s 254 0.463264 11 O s
262 0.046495 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439666D+01
MO Center= 8.7D-01, 1.4D+00, -3.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559194 4 N s 89 0.457094 4 N s
97 0.059332 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438761D+01
MO Center= 9.1D-01, -9.0D-01, -3.3D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559175 8 N s 186 0.457041 8 N s
194 0.069461 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033483D+01
MO Center= 1.6D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565316 6 C s 128 0.452831 6 C s
136 0.076690 6 C s 132 0.027242 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030147D+01
MO Center= -4.6D-01, -1.0D+00, 3.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565294 10 C s 225 0.452848 10 C s
233 0.065477 10 C s 229 0.028987 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025540D+01
MO Center= -4.9D-01, 1.4D+00, 6.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565177 3 C s 60 0.452658 3 C s
68 0.057294 3 C s 64 0.033486 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020857D+01
MO Center= -1.2D+00, 2.9D-01, 9.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565157 2 C s 31 0.452638 2 C s
39 0.059019 2 C s 43 -0.055717 2 C s
14 0.046883 1 C s 35 0.033520 2 C s
237 0.025970 10 C s
Vector 9 Occ=2.000000D+00 E=-1.018568D+01
MO Center= -2.7D+00, 2.2D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565218 1 C s 2 0.452816 1 C s
10 0.056845 1 C s 6 0.037363 1 C s
43 -0.034742 2 C s 14 0.032311 1 C s
Vector 10 Occ=2.000000D+00 E=-1.093382D+00
MO Center= 1.4D+00, 2.7D-02, -9.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.289747 7 O s 132 0.245853 6 C s
190 0.231801 8 N s 93 0.204042 4 N s
165 0.191739 7 O s 258 0.133202 11 O s
229 0.121965 10 C s 136 0.109333 6 C s
128 -0.105642 6 C s 157 -0.100132 7 O s
Vector 11 Occ=2.000000D+00 E=-1.054651D+00
MO Center= -1.1D-01, -1.2D+00, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.395255 11 O s 262 0.291525 11 O s
229 0.209427 10 C s 161 -0.200632 7 O s
165 -0.160999 7 O s 254 -0.136917 11 O s
233 0.105903 10 C s 132 -0.097195 6 C s
225 -0.094678 10 C s 190 0.092494 8 N s
Vector 12 Occ=2.000000D+00 E=-9.929143D-01
MO Center= 1.1D+00, 6.9D-01, -7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.351634 4 N s 161 -0.309263 7 O s
165 -0.216120 7 O s 64 0.160886 3 C s
97 0.138537 4 N s 133 -0.123767 6 C px
258 -0.124359 11 O s 89 -0.118399 4 N s
157 0.105106 7 O s 129 -0.099230 6 C px
Vector 13 Occ=2.000000D+00 E=-9.529895D-01
MO Center= 6.6D-01, -4.1D-01, -3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.407342 8 N s 93 -0.224639 4 N s
258 -0.202311 11 O s 194 0.186302 8 N s
186 -0.139951 8 N s 262 -0.134599 11 O s
97 -0.123664 4 N s 134 -0.097201 6 C py
161 -0.097060 7 O s 230 0.094645 10 C px
Vector 14 Occ=2.000000D+00 E=-8.282198D-01
MO Center= -9.1D-01, 5.1D-01, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.334420 2 C s 64 0.230366 3 C s
6 0.195309 1 C s 93 -0.142149 4 N s
39 0.136200 2 C s 14 0.133907 1 C s
43 -0.131081 2 C s 31 -0.127081 2 C s
229 0.096956 10 C s 161 0.089504 7 O s
Vector 15 Occ=2.000000D+00 E=-7.287999D-01
MO Center= -8.3D-01, 6.1D-01, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.290626 1 C s 64 -0.261578 3 C s
132 0.180233 6 C s 94 0.144867 4 N px
10 0.109875 1 C s 161 -0.110413 7 O s
2 -0.107490 1 C s 68 -0.099271 3 C s
90 0.097875 4 N px 60 0.092221 3 C s
Vector 16 Occ=2.000000D+00 E=-6.940789D-01
MO Center= -3.4D-01, 1.2D-01, 3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.223397 1 C s 229 -0.191945 10 C s
95 0.125977 4 N py 215 0.119096 9 H s
190 0.116546 8 N s 191 0.111864 8 N px
35 -0.108645 2 C s 132 -0.101031 6 C s
192 -0.096951 8 N py 36 -0.094184 2 C px
Vector 17 Occ=2.000000D+00 E=-6.828544D-01
MO Center= 5.8D-01, -1.2D-01, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.227210 10 C s 132 0.215153 6 C s
191 0.191734 8 N px 258 0.152796 11 O s
64 0.137880 3 C s 192 0.137153 8 N py
262 0.133483 11 O s 187 0.128330 8 N px
118 -0.109388 5 H s 134 -0.108971 6 C py
Vector 18 Occ=2.000000D+00 E=-5.872688D-01
MO Center= -7.1D-02, 5.6D-01, 2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218163 4 N px 35 0.191606 2 C s
65 -0.189114 3 C px 90 0.147819 4 N px
61 -0.134075 3 C px 6 -0.133050 1 C s
192 -0.123889 8 N py 215 0.113120 9 H s
98 0.101112 4 N px 37 0.091821 2 C py
Vector 19 Occ=2.000000D+00 E=-5.802783D-01
MO Center= -7.3D-02, 2.2D-01, 1.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185527 4 N py 230 -0.158422 10 C px
134 -0.150827 6 C py 37 -0.146410 2 C py
191 0.138457 8 N px 91 0.127475 4 N py
35 0.123364 2 C s 118 0.123517 5 H s
64 -0.120924 3 C s 226 -0.108487 10 C px
Vector 20 Occ=2.000000D+00 E=-5.441608D-01
MO Center= 3.4D-01, 4.6D-01, 1.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.203179 8 N py 215 -0.167650 9 H s
313 0.140614 15 H s 188 0.139371 8 N py
66 0.135978 3 C py 65 -0.129495 3 C px
95 0.127230 4 N py 214 -0.122507 9 H s
118 0.118794 5 H s 94 0.110134 4 N px
Vector 21 Occ=2.000000D+00 E=-5.009008D-01
MO Center= 7.3D-01, 8.5D-02, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198127 6 C pz 193 0.186876 8 N pz
96 0.173968 4 N pz 197 0.150131 8 N pz
100 0.139500 4 N pz 131 0.131380 6 C pz
232 0.128192 10 C pz 189 0.122472 8 N pz
92 0.114191 4 N pz 164 0.112733 7 O pz
Vector 22 Occ=2.000000D+00 E=-4.841609D-01
MO Center= -2.4D-01, 2.2D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.185326 3 C py 258 -0.178436 11 O s
262 -0.178769 11 O s 260 0.163294 11 O py
229 0.151157 10 C s 313 0.148665 15 H s
62 0.135429 3 C py 264 0.118075 11 O py
132 0.117204 6 C s 256 0.116567 11 O py
Vector 23 Occ=2.000000D+00 E=-4.503183D-01
MO Center= 1.8D+00, 3.9D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.290832 7 O px 165 0.284958 7 O s
161 0.221123 7 O s 158 0.208380 7 O px
133 -0.202496 6 C px 166 0.191091 7 O px
14 0.140028 1 C s 129 -0.137968 6 C px
132 -0.130069 6 C s 43 -0.123627 2 C s
Vector 24 Occ=2.000000D+00 E=-4.384942D-01
MO Center= -1.4D+00, -3.4D-01, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.190043 1 C pz 293 0.157159 13 H s
5 0.135467 1 C pz 262 0.129620 11 O s
260 -0.124011 11 O py 13 0.118900 1 C pz
292 0.110349 13 H s 303 -0.107810 14 H s
135 -0.107146 6 C pz 38 0.098162 2 C pz
Vector 25 Occ=2.000000D+00 E=-4.377275D-01
MO Center= -1.2D+00, -7.4D-01, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.200916 11 O s 260 0.189633 11 O py
231 -0.151697 10 C py 258 -0.144836 11 O s
256 0.135626 11 O py 259 0.134176 11 O px
303 -0.128822 14 H s 9 0.127378 1 C pz
264 0.123314 11 O py 8 0.104625 1 C py
Vector 26 Occ=2.000000D+00 E=-4.174259D-01
MO Center= -1.5D+00, 1.8D-01, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248286 1 C px 36 -0.239154 2 C px
3 0.170988 1 C px 32 -0.162335 2 C px
40 -0.142690 2 C px 11 0.137090 1 C px
35 0.110490 2 C s 94 -0.103109 4 N px
43 0.095384 2 C s 230 0.092702 10 C px
Vector 27 Occ=2.000000D+00 E=-4.128082D-01
MO Center= -4.5D-01, -4.5D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 0.198469 10 C pz 261 0.196685 11 O pz
96 -0.176563 4 N pz 265 0.164046 11 O pz
193 0.158316 8 N pz 100 -0.142487 4 N pz
257 0.134103 11 O pz 228 0.133072 10 C pz
197 0.129494 8 N pz 9 -0.120647 1 C pz
Vector 28 Occ=2.000000D+00 E=-3.949084D-01
MO Center= -2.3D+00, 1.8D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.247974 1 C py 283 0.215575 12 H s
4 0.177986 1 C py 12 0.153701 1 C py
282 0.150891 12 H s 231 0.131488 10 C py
284 0.123851 12 H s 293 -0.116039 13 H s
37 -0.106801 2 C py 259 -0.105415 11 O px
Vector 29 Occ=2.000000D+00 E=-3.713568D-01
MO Center= 3.4D-01, 5.2D-01, -2.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -0.199223 7 O pz 67 0.186802 3 C pz
96 0.187184 4 N pz 168 -0.167769 7 O pz
100 0.161143 4 N pz 160 -0.136050 7 O pz
71 0.134035 3 C pz 135 -0.127039 6 C pz
63 0.124192 3 C pz 92 0.122962 4 N pz
Vector 30 Occ=2.000000D+00 E=-3.039163D-01
MO Center= 1.7D+00, -2.0D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.329641 7 O py 167 0.297736 7 O py
159 0.229240 7 O py 151 0.133812 6 C dxy
193 0.121760 8 N pz 190 0.113433 8 N s
259 -0.112308 11 O px 197 0.111692 8 N pz
260 0.102422 11 O py 261 -0.102019 11 O pz
Vector 31 Occ=2.000000D+00 E=-3.010216D-01
MO Center= 9.8D-01, -7.6D-01, -9.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.259501 8 N pz 197 0.237766 8 N pz
261 -0.230878 11 O pz 265 -0.203070 11 O pz
164 -0.200506 7 O pz 168 -0.175334 7 O pz
189 0.170737 8 N pz 163 -0.164776 7 O py
257 -0.157902 11 O pz 167 -0.149879 7 O py
Vector 32 Occ=2.000000D+00 E=-2.782137D-01
MO Center= -2.8D-01, -1.4D+00, -9.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.320788 11 O px 263 0.301048 11 O px
255 0.223653 11 O px 163 0.176185 7 O py
260 -0.176792 11 O py 167 0.165714 7 O py
264 -0.162430 11 O py 256 -0.122671 11 O py
159 0.122022 7 O py 191 0.118559 8 N px
Vector 33 Occ=2.000000D+00 E=-2.542149D-01
MO Center= -1.6D-01, 5.0D-01, 1.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.242315 2 C pz 100 -0.228375 4 N pz
96 -0.226850 4 N pz 42 0.208340 2 C pz
164 0.167860 7 O pz 71 0.165587 3 C pz
67 0.161669 3 C pz 34 0.159844 2 C pz
168 0.155110 7 O pz 92 -0.150401 4 N pz
Vector 34 Occ=0.000000D+00 E=-5.390339D-02
MO Center= -4.9D-01, 2.4D-01, 5.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.613868 2 C pz 75 -0.575921 3 C pz
71 -0.406324 3 C pz 236 0.287312 10 C pz
67 -0.260923 3 C pz 42 0.250311 2 C pz
104 0.219849 4 N pz 232 0.206777 10 C pz
17 -0.201321 1 C pz 265 -0.184439 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.521964D-02
MO Center= 6.4D-02, 2.9D+00, 1.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 2.340395 15 H s 14 -2.019129 1 C s
237 -1.648118 10 C s 74 -1.470289 3 C py
43 1.111743 2 C s 120 1.066408 5 H s
44 -0.803007 2 C px 72 -0.643143 3 C s
239 -0.594454 10 C py 73 0.539283 3 C px
Vector 36 Occ=0.000000D+00 E=-9.119464D-03
MO Center= 8.6D-01, 7.5D-03, -6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.607382 2 C pz 139 0.524659 6 C pz
135 0.330203 6 C pz 75 -0.309868 3 C pz
236 -0.307524 10 C pz 240 -0.304837 10 C pz
14 -0.255486 1 C s 168 -0.245676 7 O pz
43 0.225975 2 C s 131 0.217796 6 C pz
Vector 37 Occ=0.000000D+00 E=-3.171392D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.012150 1 C s 43 -4.567981 2 C s
237 2.872915 10 C s 285 -1.589730 12 H s
295 -1.198055 13 H s 305 -1.197777 14 H s
120 1.136513 5 H s 72 -0.968875 3 C s
239 0.964811 10 C py 10 0.788455 1 C s
Vector 38 Occ=0.000000D+00 E= 3.201741D-03
MO Center= 6.9D-01, -8.5D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.955671 2 C s 217 -1.701037 9 H s
315 1.544173 15 H s 101 1.459872 4 N s
140 -1.338227 6 C s 14 -1.302099 1 C s
237 -1.229722 10 C s 44 -1.194628 2 C px
285 1.039491 12 H s 238 0.869861 10 C px
Vector 39 Occ=0.000000D+00 E= 2.506891D-02
MO Center= -3.3D-01, 3.4D-01, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.341568 2 C s 14 3.224339 1 C s
315 3.226814 15 H s 217 1.982114 9 H s
120 -1.745323 5 H s 72 -1.680534 3 C s
305 -1.687660 14 H s 74 -1.610445 3 C py
140 -1.372974 6 C s 198 1.313381 8 N s
Vector 40 Occ=0.000000D+00 E= 2.800496D-02
MO Center= -1.5D+00, 2.7D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.995374 13 H s 305 -1.817420 14 H s
75 1.126621 3 C pz 46 -0.962974 2 C pz
143 0.560354 6 C pz 240 0.536841 10 C pz
104 -0.432167 4 N pz 315 -0.384453 15 H s
43 0.378720 2 C s 201 -0.338900 8 N pz
Vector 41 Occ=0.000000D+00 E= 3.664954D-02
MO Center= -1.3D+00, 8.5D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.865334 1 C s 43 -10.441069 2 C s
237 5.922956 10 C s 315 3.302394 15 H s
285 -2.876601 12 H s 44 2.808055 2 C px
45 2.675760 2 C py 15 2.386948 1 C px
72 -2.173675 3 C s 101 -2.139511 4 N s
Vector 42 Occ=0.000000D+00 E= 4.646099D-02
MO Center= -7.7D-01, 3.8D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.571911 1 C s 43 -4.619663 2 C s
285 4.110024 12 H s 237 3.741669 10 C s
44 2.358266 2 C px 315 -2.303000 15 H s
295 -1.877485 13 H s 15 1.816096 1 C px
198 -1.718803 8 N s 239 1.610823 10 C py
Vector 43 Occ=0.000000D+00 E= 5.344096D-02
MO Center= -1.2D+00, 1.6D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.262940 14 H s 295 2.996738 13 H s
17 -1.715507 1 C pz 46 1.684974 2 C pz
75 -1.307471 3 C pz 14 1.006778 1 C s
143 -1.004142 6 C pz 240 -0.976505 10 C pz
43 -0.730191 2 C s 201 0.574556 8 N pz
Vector 44 Occ=0.000000D+00 E= 6.745720D-02
MO Center= -4.3D-01, 2.7D-01, -7.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.476831 1 C pz 75 1.279823 3 C pz
295 -1.268871 13 H s 305 1.107981 14 H s
143 -0.932705 6 C pz 240 -0.847751 10 C pz
46 -0.765623 2 C pz 43 0.390168 2 C s
200 0.353666 8 N py 294 -0.340449 13 H s
Vector 45 Occ=0.000000D+00 E= 7.168116D-02
MO Center= 6.3D-01, 4.4D-01, 9.2D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.433779 2 C s 315 -5.873290 15 H s
285 4.130028 12 H s 72 3.766338 3 C s
14 -3.734202 1 C s 74 3.403003 3 C py
101 -3.101528 4 N s 141 -3.018064 6 C px
44 -2.249787 2 C px 238 1.862858 10 C px
Vector 46 Occ=0.000000D+00 E= 7.457045D-02
MO Center= -6.7D-01, 6.5D-01, 8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.351539 2 C s 14 -15.576596 1 C s
237 -9.343731 10 C s 44 -6.701770 2 C px
72 5.687666 3 C s 15 -4.335069 1 C px
45 -3.220104 2 C py 73 3.008751 3 C px
140 2.886808 6 C s 101 -2.813611 4 N s
Vector 47 Occ=0.000000D+00 E= 8.163561D-02
MO Center= -1.2D+00, 7.8D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.442482 1 C s 43 -16.502498 2 C s
237 10.526173 10 C s 44 7.134820 2 C px
315 -6.962539 15 H s 74 6.609866 3 C py
140 -5.750804 6 C s 239 5.537090 10 C py
15 5.460904 1 C px 45 2.861762 2 C py
Vector 48 Occ=0.000000D+00 E= 9.270888D-02
MO Center= -4.7D-01, 1.9D+00, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.613798 6 C s 315 -4.864153 15 H s
74 4.615415 3 C py 73 -3.006209 3 C px
120 -2.872990 5 H s 101 -2.298391 4 N s
72 2.166167 3 C s 237 1.934072 10 C s
238 -1.819864 10 C px 142 1.743199 6 C py
Vector 49 Occ=0.000000D+00 E= 9.897288D-02
MO Center= -8.0D-01, 3.1D-01, 5.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.959698 1 C pz 46 -1.115358 2 C pz
140 1.063289 6 C s 294 -1.035444 13 H s
295 -1.004219 13 H s 304 0.954668 14 H s
73 -0.878886 3 C px 305 0.638677 14 H s
198 -0.530452 8 N s 101 0.527326 4 N s
Vector 50 Occ=0.000000D+00 E= 1.080184D-01
MO Center= 4.8D-01, -7.8D-01, -6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.309265 8 N s 101 -7.245823 4 N s
73 6.477313 3 C px 140 -4.803154 6 C s
45 4.737135 2 C py 237 -4.097375 10 C s
120 -3.852397 5 H s 217 3.852480 9 H s
142 3.321657 6 C py 238 -3.111258 10 C px
Vector 51 Occ=0.000000D+00 E= 1.128766D-01
MO Center= 7.1D-02, -4.9D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.154855 14 H s 240 2.660941 10 C pz
295 -2.616595 13 H s 43 2.045046 2 C s
14 -2.024903 1 C s 17 1.875660 1 C pz
143 -1.745306 6 C pz 46 -1.651311 2 C pz
238 1.099778 10 C px 75 0.952063 3 C pz
Vector 52 Occ=0.000000D+00 E= 1.140180D-01
MO Center= -2.2D+00, 5.4D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.757702 1 C s 43 -9.155225 2 C s
238 -6.264261 10 C px 237 4.760972 10 C s
285 -4.087867 12 H s 217 3.328425 9 H s
45 2.832178 2 C py 295 -2.830991 13 H s
140 2.704181 6 C s 239 2.618987 10 C py
Vector 53 Occ=0.000000D+00 E= 1.195338D-01
MO Center= 3.1D-01, 3.7D-01, 3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.648572 1 C s 140 -7.581358 6 C s
73 5.900412 3 C px 237 4.945688 10 C s
142 -4.386290 6 C py 141 4.115039 6 C px
74 3.389572 3 C py 315 -2.601203 15 H s
72 2.326546 3 C s 15 2.161253 1 C px
Vector 54 Occ=0.000000D+00 E= 1.217777D-01
MO Center= -1.1D+00, 5.7D-01, -7.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.541954 1 C pz 295 -4.325499 13 H s
43 -3.999670 2 C s 305 3.972825 14 H s
14 2.204148 1 C s 45 1.582381 2 C py
46 -1.361913 2 C pz 238 -1.334064 10 C px
44 1.292991 2 C px 143 1.251804 6 C pz
Vector 55 Occ=0.000000D+00 E= 1.277456D-01
MO Center= -4.9D-01, -4.9D-01, 7.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.691203 2 C s 14 -13.722939 1 C s
45 -10.242351 2 C py 238 9.784131 10 C px
44 -6.997940 2 C px 142 5.536148 6 C py
237 -5.123192 10 C s 72 4.871447 3 C s
15 -4.325826 1 C px 285 -3.922227 12 H s
Vector 56 Occ=0.000000D+00 E= 1.321229D-01
MO Center= 2.9D-01, -3.5D-01, -4.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.312931 1 C s 140 -8.495078 6 C s
141 5.061250 6 C px 73 4.981274 3 C px
237 4.903084 10 C s 315 3.814415 15 H s
120 -3.528402 5 H s 238 3.259382 10 C px
295 -3.084831 13 H s 305 -2.870587 14 H s
Vector 57 Occ=0.000000D+00 E= 1.409166D-01
MO Center= -1.1D-01, 1.0D+00, -3.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.502336 2 C s 14 -10.403927 1 C s
315 -9.105017 15 H s 72 8.528698 3 C s
74 5.869646 3 C py 103 -5.248207 4 N py
142 -4.083583 6 C py 217 -4.022354 9 H s
237 -3.861324 10 C s 68 -3.771668 3 C s
Vector 58 Occ=0.000000D+00 E= 1.437602D-01
MO Center= -9.7D-01, 3.2D-03, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.541084 2 C pz 240 -3.417668 10 C pz
75 -3.165249 3 C pz 17 -2.453182 1 C pz
43 -1.724995 2 C s 14 1.515983 1 C s
315 1.328002 15 H s 74 -1.012399 3 C py
44 0.972903 2 C px 72 -0.816114 3 C s
Vector 59 Occ=0.000000D+00 E= 1.532040D-01
MO Center= -1.6D+00, 5.7D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.717906 2 C s 14 -9.815118 1 C s
140 -8.141202 6 C s 285 7.175016 12 H s
16 -4.978505 1 C py 73 -4.665192 3 C px
315 -4.479484 15 H s 72 4.389142 3 C s
101 3.017324 4 N s 237 -2.937777 10 C s
Vector 60 Occ=0.000000D+00 E= 1.623556D-01
MO Center= -8.9D-01, 7.5D-01, 6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.147831 2 C s 140 -6.941251 6 C s
285 -6.371138 12 H s 74 -6.097109 3 C py
315 5.857284 15 H s 14 -5.369309 1 C s
15 -4.691646 1 C px 142 -4.251049 6 C py
101 3.975644 4 N s 102 3.834490 4 N px
Vector 61 Occ=0.000000D+00 E= 1.717741D-01
MO Center= -6.7D-01, -3.2D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.004436 2 C s 14 -21.723376 1 C s
237 -13.200740 10 C s 44 -11.045870 2 C px
239 -7.449001 10 C py 140 6.420945 6 C s
15 -6.165428 1 C px 72 6.127487 3 C s
142 -5.776372 6 C py 74 -4.194887 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738252D-01
MO Center= -1.4D+00, 1.4D-01, 9.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.458638 2 C s 305 -5.235602 14 H s
14 -4.894918 1 C s 295 4.799821 13 H s
17 -4.046624 1 C pz 237 -3.251878 10 C s
44 -3.220199 2 C px 104 -2.065467 4 N pz
46 1.955382 2 C pz 239 -1.934188 10 C py
Vector 63 Occ=0.000000D+00 E= 1.824197D-01
MO Center= -5.4D-01, -1.6D-01, 4.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.717849 1 C s 43 -13.298008 2 C s
238 9.020373 10 C px 45 8.029199 2 C py
198 -7.121856 8 N s 237 7.015693 10 C s
15 6.687830 1 C px 16 -5.821793 1 C py
285 4.894856 12 H s 142 -3.575853 6 C py
Vector 64 Occ=0.000000D+00 E= 1.960121D-01
MO Center= -3.2D-01, 3.2D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -43.443561 2 C s 14 40.739487 1 C s
237 25.236918 10 C s 44 19.373324 2 C px
45 9.913299 2 C py 101 -9.646287 4 N s
15 8.675593 1 C px 72 -6.572076 3 C s
239 6.336759 10 C py 238 -5.379317 10 C px
Vector 65 Occ=0.000000D+00 E= 1.999299D-01
MO Center= -5.4D-01, 2.7D-01, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.090194 4 N s 140 -5.894809 6 C s
198 5.046651 8 N s 136 -3.633137 6 C s
74 3.186420 3 C py 315 -2.767026 15 H s
73 -2.692025 3 C px 39 2.096290 2 C s
75 1.829096 3 C pz 294 1.830135 13 H s
Vector 66 Occ=0.000000D+00 E= 2.011219D-01
MO Center= -3.3D-01, 4.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.047095 1 C s 43 -31.025391 2 C s
237 19.374173 10 C s 44 14.431804 2 C px
140 -13.320118 6 C s 15 8.419463 1 C px
74 6.906404 3 C py 45 6.077608 2 C py
315 -5.137990 15 H s 239 4.990916 10 C py
Vector 67 Occ=0.000000D+00 E= 2.088165D-01
MO Center= -5.1D-01, -1.3D-01, 8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.608067 1 C s 43 -42.552644 2 C s
237 26.480798 10 C s 44 16.530804 2 C px
140 -13.923778 6 C s 45 11.184197 2 C py
15 10.818994 1 C px 72 -7.415093 3 C s
198 -5.178504 8 N s 199 4.985580 8 N px
Vector 68 Occ=0.000000D+00 E= 2.119380D-01
MO Center= 3.0D-01, -1.0D-02, 6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.273844 2 C s 14 -27.090277 1 C s
237 -15.996315 10 C s 44 -11.602255 2 C px
72 8.287522 3 C s 45 -6.737518 2 C py
15 -5.282486 1 C px 238 3.382870 10 C px
46 3.058162 2 C pz 239 -2.992890 10 C py
Vector 69 Occ=0.000000D+00 E= 2.123265D-01
MO Center= -3.1D-01, 2.7D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.183529 2 C s 238 11.548916 10 C px
72 10.521277 3 C s 140 -8.846435 6 C s
14 -8.677250 1 C s 73 8.677724 3 C px
44 -7.367047 2 C px 198 -5.793467 8 N s
237 -5.732444 10 C s 285 5.378820 12 H s
Vector 70 Occ=0.000000D+00 E= 2.344267D-01
MO Center= -5.9D-02, 7.3D-01, 8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.392172 1 C s 43 -23.725184 2 C s
140 -19.237827 6 C s 73 10.045327 3 C px
237 9.608767 10 C s 45 8.934528 2 C py
15 7.453401 1 C px 44 7.372881 2 C px
141 6.418594 6 C px 72 -6.176969 3 C s
Vector 71 Occ=0.000000D+00 E= 2.404300D-01
MO Center= -5.7D-01, 3.3D-02, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.066787 1 C s 43 -24.299743 2 C s
237 10.182892 10 C s 45 9.882987 2 C py
73 9.610094 3 C px 140 -8.133489 6 C s
44 7.752992 2 C px 15 6.573118 1 C px
238 -6.015710 10 C px 200 -5.949076 8 N py
Vector 72 Occ=0.000000D+00 E= 2.549281D-01
MO Center= 5.2D-01, 1.1D-02, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.348672 2 C s 101 -10.207072 4 N s
14 -7.909509 1 C s 237 -6.886710 10 C s
44 -6.825927 2 C px 74 -5.921076 3 C py
238 5.304580 10 C px 315 5.185049 15 H s
73 4.038163 3 C px 233 3.203392 10 C s
Vector 73 Occ=0.000000D+00 E= 2.606814D-01
MO Center= -2.3D-01, 2.3D-01, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.618533 2 C s 14 -11.781344 1 C s
140 -8.114202 6 C s 198 -7.239306 8 N s
238 7.191306 10 C px 101 6.267380 4 N s
237 -5.826858 10 C s 74 -4.940342 3 C py
10 -4.099067 1 C s 239 -4.038327 10 C py
Vector 74 Occ=0.000000D+00 E= 2.636594D-01
MO Center= 1.4D+00, -4.0D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.706556 2 C s 14 -6.890433 1 C s
237 -3.491494 10 C s 44 -2.777260 2 C px
45 -2.501407 2 C py 46 -2.120916 2 C pz
172 -1.859651 7 O pz 240 1.866176 10 C pz
143 1.796458 6 C pz 72 1.765138 3 C s
Vector 75 Occ=0.000000D+00 E= 2.737328D-01
MO Center= 5.1D-01, -1.5D-01, 1.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.668938 2 C s 14 -10.553595 1 C s
44 -9.690835 2 C px 237 -8.803524 10 C s
198 8.292095 8 N s 238 7.342693 10 C px
45 -7.267645 2 C py 140 -6.882166 6 C s
136 -5.895865 6 C s 102 -4.686258 4 N px
Vector 76 Occ=0.000000D+00 E= 2.877104D-01
MO Center= 6.6D-01, 9.3D-01, -9.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.287067 4 N s 74 -9.100370 3 C py
315 7.858384 15 H s 72 -7.664113 3 C s
43 -7.023550 2 C s 198 -6.648856 8 N s
103 5.679801 4 N py 73 -5.647845 3 C px
238 4.333304 10 C px 119 -4.116405 5 H s
Vector 77 Occ=0.000000D+00 E= 2.968825D-01
MO Center= 4.6D-01, 5.4D-01, -2.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.161653 8 N s 14 -14.560572 1 C s
74 -12.123487 3 C py 237 -10.193718 10 C s
315 9.670155 15 H s 238 -8.864922 10 C px
103 7.628796 4 N py 101 -5.746334 4 N s
216 -5.115006 9 H s 142 4.788123 6 C py
Vector 78 Occ=0.000000D+00 E= 3.026949D-01
MO Center= -3.3D-01, -3.9D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.908730 1 C s 238 7.282492 10 C px
44 -6.433953 2 C px 200 4.968153 8 N py
199 -4.932166 8 N px 216 4.604418 9 H s
140 -4.131463 6 C s 73 4.075073 3 C px
16 -4.045114 1 C py 304 -3.888729 14 H s
Vector 79 Occ=0.000000D+00 E= 3.039075D-01
MO Center= -2.4D-01, -1.5D+00, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -8.959817 6 C s 73 8.472042 3 C px
45 8.274566 2 C py 14 8.223656 1 C s
101 -6.716808 4 N s 233 -6.325737 10 C s
239 -6.340736 10 C py 198 5.354233 8 N s
136 -5.155512 6 C s 141 5.038692 6 C px
Vector 80 Occ=0.000000D+00 E= 3.182957D-01
MO Center= 1.8D-01, -1.2D+00, -5.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 4.774874 10 C pz 46 -3.225695 2 C pz
269 -2.525025 11 O pz 143 -2.487114 6 C pz
172 1.776451 7 O pz 101 1.688049 4 N s
10 1.445240 1 C s 75 1.347901 3 C pz
295 -1.079513 13 H s 201 -0.814815 8 N pz
Vector 81 Occ=0.000000D+00 E= 3.213842D-01
MO Center= -1.1D-01, 2.8D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.884711 2 C s 44 -11.349146 2 C px
14 -10.200714 1 C s 101 7.408868 4 N s
237 -7.287080 10 C s 140 7.057922 6 C s
103 5.962029 4 N py 15 -5.740349 1 C px
10 5.614752 1 C s 119 -5.373191 5 H s
Vector 82 Occ=0.000000D+00 E= 3.313570D-01
MO Center= 3.7D-01, 1.5D-01, 2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.322570 1 C s 43 -11.699671 2 C s
142 8.509617 6 C py 237 7.611595 10 C s
199 6.513894 8 N px 102 -5.699724 4 N px
103 -4.767134 4 N py 72 -4.586451 3 C s
45 -4.308818 2 C py 39 -4.101694 2 C s
Vector 83 Occ=0.000000D+00 E= 3.422494D-01
MO Center= 9.6D-01, -1.9D-01, -7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.531753 1 C s 140 -28.376815 6 C s
43 -21.073673 2 C s 237 21.158082 10 C s
44 18.625774 2 C px 141 11.535901 6 C px
15 6.304099 1 C px 238 5.877014 10 C px
45 5.596815 2 C py 199 4.567196 8 N px
Vector 84 Occ=0.000000D+00 E= 3.568918D-01
MO Center= 2.7D-01, -1.1D-01, 6.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.640092 2 C s 14 -12.575375 1 C s
238 11.290385 10 C px 200 6.893820 8 N py
72 6.569368 3 C s 102 5.638188 4 N px
140 -5.044790 6 C s 169 -4.796728 7 O s
216 4.678413 9 H s 74 4.341607 3 C py
Vector 85 Occ=0.000000D+00 E= 3.674096D-01
MO Center= -4.1D-01, -3.1D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -8.253758 11 O s 74 8.016849 3 C py
14 6.685293 1 C s 200 -6.475163 8 N py
237 5.629837 10 C s 45 -5.238502 2 C py
103 -5.185192 4 N py 142 4.930812 6 C py
198 4.796037 8 N s 315 -4.789935 15 H s
Vector 86 Occ=0.000000D+00 E= 3.723988D-01
MO Center= 8.0D-04, -5.7D-01, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.482034 2 C s 14 -16.251378 1 C s
237 -10.232398 10 C s 103 -8.533953 4 N py
44 -8.024519 2 C px 200 -7.707564 8 N py
45 -6.943830 2 C py 238 6.869071 10 C px
72 6.811320 3 C s 101 5.163340 4 N s
Vector 87 Occ=0.000000D+00 E= 3.976884D-01
MO Center= 3.8D-01, -2.1D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 6.641932 3 C py 169 6.026780 7 O s
73 -5.662203 3 C px 315 -5.339305 15 H s
239 4.726321 10 C py 43 -4.583514 2 C s
39 4.516538 2 C s 266 4.167350 11 O s
198 -3.680543 8 N s 136 -3.581450 6 C s
Vector 88 Occ=0.000000D+00 E= 4.210316D-01
MO Center= 8.8D-02, -2.4D-01, -1.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.828478 2 C s 14 -33.819381 1 C s
237 -19.084907 10 C s 44 -15.565604 2 C px
169 -10.417439 7 O s 72 10.327867 3 C s
45 -7.777261 2 C py 140 7.572081 6 C s
15 -7.127883 1 C px 266 5.361993 11 O s
Vector 89 Occ=0.000000D+00 E= 4.250323D-01
MO Center= -1.5D+00, 3.7D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.842993 2 C s 14 13.324045 1 C s
237 7.350458 10 C s 44 5.705014 2 C px
140 -4.055038 6 C s 45 3.637709 2 C py
169 3.555929 7 O s 72 -3.245962 3 C s
17 -3.187495 1 C pz 15 3.135153 1 C px
Vector 90 Occ=0.000000D+00 E= 4.451093D-01
MO Center= -6.3D-01, 3.4D-01, 8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.343916 2 C s 14 -25.361149 1 C s
237 -14.580205 10 C s 44 -10.867157 2 C px
233 9.038815 10 C s 72 8.780496 3 C s
101 6.812867 4 N s 239 -5.314914 10 C py
45 -5.237172 2 C py 10 -5.188290 1 C s
Vector 91 Occ=0.000000D+00 E= 4.527391D-01
MO Center= -1.0D+00, -2.1D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.662544 1 C s 43 -38.073593 2 C s
237 23.401608 10 C s 44 14.343138 2 C px
140 -13.247823 6 C s 45 10.756628 2 C py
39 10.466852 2 C s 15 9.843706 1 C px
68 -9.086286 3 C s 198 -8.020992 8 N s
Vector 92 Occ=0.000000D+00 E= 4.583579D-01
MO Center= 1.8D-01, 4.3D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.547527 3 C s 199 6.669621 8 N px
233 6.565395 10 C s 10 -4.990046 1 C s
73 4.295880 3 C px 40 -4.002527 2 C px
102 4.019403 4 N px 266 3.796969 11 O s
119 -3.679433 5 H s 70 -3.490044 3 C py
Vector 93 Occ=0.000000D+00 E= 4.707318D-01
MO Center= -1.0D+00, 4.3D-01, 2.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.166587 2 C s 14 -9.473841 1 C s
237 -5.929393 10 C s 44 -4.996800 2 C px
68 3.995567 3 C s 45 -3.204483 2 C py
198 2.979575 8 N s 136 -2.672154 6 C s
10 -2.535515 1 C s 72 2.086137 3 C s
Vector 94 Occ=0.000000D+00 E= 4.912630D-01
MO Center= -2.0D+00, -7.3D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.098037 1 C s 43 -10.544366 2 C s
136 -7.067930 6 C s 238 -7.000243 10 C px
266 -6.231375 11 O s 237 5.229740 10 C s
233 4.933549 10 C s 16 4.410376 1 C py
103 -4.003684 4 N py 285 -4.006100 12 H s
Vector 95 Occ=0.000000D+00 E= 5.130773D-01
MO Center= -7.5D-01, 2.5D-01, 8.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.926186 2 C s 14 4.877925 1 C s
101 -4.600536 4 N s 136 3.721035 6 C s
73 3.469989 3 C px 102 3.451430 4 N px
69 3.382845 3 C px 140 -2.886981 6 C s
97 -2.766136 4 N s 45 2.561563 2 C py
Vector 96 Occ=0.000000D+00 E= 5.180140D-01
MO Center= -1.1D+00, 4.2D-01, -4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.557877 2 C s 14 -4.556380 1 C s
44 -4.049707 2 C px 233 -3.886971 10 C s
140 -3.733271 6 C s 237 -3.696073 10 C s
39 2.986497 2 C s 73 2.913044 3 C px
238 2.890454 10 C px 72 2.499357 3 C s
Vector 97 Occ=0.000000D+00 E= 5.239364D-01
MO Center= -1.4D+00, 8.9D-01, 2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.659795 2 C s 14 -3.151903 1 C s
304 1.943470 14 H s 294 -1.673795 13 H s
13 1.592051 1 C pz 71 1.582875 3 C pz
237 -1.532125 10 C s 45 -1.436887 2 C py
101 1.321380 4 N s 68 -1.274964 3 C s
Vector 98 Occ=0.000000D+00 E= 5.287139D-01
MO Center= -5.2D-01, 3.6D-01, 1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.227420 2 C s 14 -22.415920 1 C s
237 -12.433889 10 C s 44 -11.832778 2 C px
45 -9.579602 2 C py 101 7.450786 4 N s
136 -6.826066 6 C s 68 -6.473011 3 C s
238 6.427806 10 C px 200 6.296140 8 N py
Vector 99 Occ=0.000000D+00 E= 5.372098D-01
MO Center= -5.8D-01, 4.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.406852 10 C s 198 -9.290251 8 N s
140 8.674082 6 C s 73 -7.931702 3 C px
136 7.887468 6 C s 101 5.417760 4 N s
68 -5.183765 3 C s 103 4.620602 4 N py
314 -4.203480 15 H s 45 -3.997738 2 C py
Vector 100 Occ=0.000000D+00 E= 5.549442D-01
MO Center= -1.7D+00, 8.5D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.616099 2 C s 10 -17.559761 1 C s
14 -17.378564 1 C s 237 -11.510380 10 C s
101 -7.846083 4 N s 44 -7.579642 2 C px
72 6.742744 3 C s 68 6.109380 3 C s
238 5.696375 10 C px 239 -5.449814 10 C py
Vector 101 Occ=0.000000D+00 E= 5.602530D-01
MO Center= -6.3D-01, 6.9D-02, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.456656 2 C s 101 -9.628039 4 N s
198 -8.031006 8 N s 10 6.807514 1 C s
68 6.469817 3 C s 44 -5.592480 2 C px
238 5.257424 10 C px 119 5.165406 5 H s
233 4.891969 10 C s 39 -4.668018 2 C s
Vector 102 Occ=0.000000D+00 E= 5.747965D-01
MO Center= -1.4D+00, -3.2D-01, 8.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.017222 2 C s 13 2.670180 1 C pz
305 -2.362374 14 H s 101 -2.221783 4 N s
294 -2.142477 13 H s 295 2.026155 13 H s
44 -1.988773 2 C px 68 1.960324 3 C s
198 -1.920405 8 N s 14 -1.836557 1 C s
Vector 103 Occ=0.000000D+00 E= 5.874821D-01
MO Center= 8.4D-02, -5.0D-02, -4.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.746713 2 C s 14 -4.680426 1 C s
44 -3.609540 2 C px 237 -3.161761 10 C s
39 -2.558834 2 C s 198 -2.234701 8 N s
238 2.229056 10 C px 72 2.133524 3 C s
13 -1.808585 1 C pz 200 1.780127 8 N py
Vector 104 Occ=0.000000D+00 E= 5.970280D-01
MO Center= -1.3D+00, -4.3D-02, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.244521 10 C s 198 -8.430430 8 N s
39 -7.898934 2 C s 136 5.503234 6 C s
101 -3.973374 4 N s 237 3.675431 10 C s
140 3.565401 6 C s 68 3.473478 3 C s
12 3.177511 1 C py 14 2.586407 1 C s
Vector 105 Occ=0.000000D+00 E= 6.000923D-01
MO Center= -7.0D-01, 1.6D+00, 6.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.020025 3 C s 74 10.935505 3 C py
101 -7.289919 4 N s 237 7.316622 10 C s
314 -6.956963 15 H s 140 6.602522 6 C s
315 -6.539417 15 H s 43 -6.257249 2 C s
14 6.048322 1 C s 64 -4.903455 3 C s
Vector 106 Occ=0.000000D+00 E= 6.094684D-01
MO Center= 3.3D-02, 1.7D-01, -2.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.377786 2 C s 136 -3.997925 6 C s
14 -3.697823 1 C s 237 -2.668186 10 C s
74 2.150386 3 C py 103 -1.995039 4 N py
72 1.869187 3 C s 44 -1.743820 2 C px
199 -1.725431 8 N px 102 1.712449 4 N px
Vector 107 Occ=0.000000D+00 E= 6.129465D-01
MO Center= 5.2D-02, -3.0D-03, 6.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 16.330199 6 C s 43 -11.060317 2 C s
14 9.579169 1 C s 198 -7.998963 8 N s
39 -7.685804 2 C s 68 6.424330 3 C s
237 6.092033 10 C s 45 5.856031 2 C py
140 5.857605 6 C s 102 5.381966 4 N px
Vector 108 Occ=0.000000D+00 E= 6.226408D-01
MO Center= -7.2D-01, 3.3D-01, -4.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.659357 2 C s 14 -4.974277 1 C s
237 -3.322918 10 C s 199 -2.221974 8 N px
101 2.104555 4 N s 103 -2.048913 4 N py
72 1.947209 3 C s 136 -1.941576 6 C s
44 -1.909948 2 C px 142 -1.847374 6 C py
Vector 109 Occ=0.000000D+00 E= 6.313647D-01
MO Center= 6.4D-01, 4.8D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.737236 2 C s 14 -12.469466 1 C s
136 -10.422676 6 C s 237 -8.503115 10 C s
199 -7.508050 8 N px 102 7.010273 4 N px
72 6.769373 3 C s 142 -6.343068 6 C py
44 -5.979511 2 C px 216 5.318623 9 H s
Vector 110 Occ=0.000000D+00 E= 6.386519D-01
MO Center= 4.8D-01, 1.3D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 16.402310 6 C s 39 10.420922 2 C s
10 -9.527449 1 C s 14 -9.168706 1 C s
140 8.488072 6 C s 169 -4.941874 7 O s
132 -4.863753 6 C s 238 -4.829157 10 C px
304 3.787141 14 H s 137 3.718431 6 C px
Vector 111 Occ=0.000000D+00 E= 6.556821D-01
MO Center= 3.7D-02, 2.7D-01, -1.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 16.294268 10 C s 43 14.416906 2 C s
68 8.907034 3 C s 101 -8.372194 4 N s
238 6.890768 10 C px 14 -6.150316 1 C s
72 5.677196 3 C s 169 -4.703474 7 O s
198 -4.547310 8 N s 45 -4.428098 2 C py
Vector 112 Occ=0.000000D+00 E= 6.703276D-01
MO Center= -4.8D-01, -1.8D-01, 8.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.574623 2 C s 10 9.901642 1 C s
266 -6.236682 11 O s 74 6.100498 3 C py
233 6.087529 10 C s 45 -4.325807 2 C py
68 4.232415 3 C s 40 4.163293 2 C px
103 -3.977439 4 N py 136 -3.723895 6 C s
Vector 113 Occ=0.000000D+00 E= 6.817649D-01
MO Center= -3.2D-01, -1.9D-01, 2.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.946219 10 C s 39 -8.880560 2 C s
200 -7.443030 8 N py 216 -6.327376 9 H s
14 5.908841 1 C s 103 -5.845909 4 N py
119 5.526210 5 H s 44 -5.451663 2 C px
40 -5.112704 2 C px 140 4.825196 6 C s
Vector 114 Occ=0.000000D+00 E= 6.900211D-01
MO Center= 4.3D-03, 6.4D-01, -3.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.256347 2 C px 68 -4.131275 3 C s
137 -2.848555 6 C px 304 2.658220 14 H s
14 -2.621703 1 C s 238 -2.457744 10 C px
233 -2.433672 10 C s 39 2.389815 2 C s
169 2.068554 7 O s 10 2.032371 1 C s
Vector 115 Occ=0.000000D+00 E= 6.963790D-01
MO Center= -2.0D-01, 3.4D-01, 1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 8.623411 8 N py 216 7.174810 9 H s
68 7.057528 3 C s 198 -6.789013 8 N s
238 6.676605 10 C px 10 -6.345726 1 C s
103 6.289184 4 N py 119 -5.885026 5 H s
101 5.794468 4 N s 41 -4.902336 2 C py
Vector 116 Occ=0.000000D+00 E= 7.067013D-01
MO Center= 2.7D-01, -4.2D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.684557 8 N s 140 -4.068243 6 C s
39 3.372698 2 C s 101 -3.254007 4 N s
97 -3.039289 4 N s 41 2.880387 2 C py
68 -2.886683 3 C s 14 2.718747 1 C s
138 2.521684 6 C py 70 2.388404 3 C py
Vector 117 Occ=0.000000D+00 E= 7.100468D-01
MO Center= 3.5D-01, -1.3D-01, -5.0D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.471145 8 N s 39 7.928537 2 C s
101 -5.205263 4 N s 140 -5.070895 6 C s
97 -4.846913 4 N s 10 -4.714756 1 C s
138 4.045410 6 C py 41 3.997922 2 C py
68 -3.365309 3 C s 70 3.273856 3 C py
Vector 118 Occ=0.000000D+00 E= 7.348009D-01
MO Center= 1.0D+00, 1.5D-01, -3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.410918 1 C s 43 -15.521081 2 C s
140 -15.158135 6 C s 237 14.364543 10 C s
44 10.347442 2 C px 198 -8.737448 8 N s
101 7.928377 4 N s 233 7.443096 10 C s
136 5.743026 6 C s 15 4.809393 1 C px
Vector 119 Occ=0.000000D+00 E= 7.536438D-01
MO Center= -2.2D-01, 4.9D-02, 7.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.442397 2 C s 43 16.465621 2 C s
68 -13.944631 3 C s 14 -10.224384 1 C s
97 7.224172 4 N s 40 6.926177 2 C px
103 -6.263193 4 N py 72 6.145482 3 C s
70 5.523776 3 C py 235 -5.539862 10 C py
Vector 120 Occ=0.000000D+00 E= 7.697634D-01
MO Center= 2.4D-01, 1.1D-01, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.862710 3 C s 198 3.535197 8 N s
39 -3.282366 2 C s 101 -2.625275 4 N s
103 2.280709 4 N py 70 -1.666424 3 C py
43 -1.463388 2 C s 45 1.377771 2 C py
46 -1.314900 2 C pz 74 -1.284592 3 C py
Vector 121 Occ=0.000000D+00 E= 7.773609D-01
MO Center= 4.3D-01, 1.2D+00, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.820111 4 N s 198 -2.339552 8 N s
104 -2.011170 4 N pz 97 -1.943185 4 N s
68 -1.818991 3 C s 43 1.458714 2 C s
39 1.399571 2 C s 45 -1.391042 2 C py
100 1.209531 4 N pz 14 -1.187111 1 C s
Vector 122 Occ=0.000000D+00 E= 7.883330D-01
MO Center= 4.6D-01, 7.2D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.746872 4 N s 198 -13.724272 8 N s
68 -9.713667 3 C s 103 -8.293053 4 N py
97 -7.970719 4 N s 233 6.033215 10 C s
45 -5.826502 2 C py 70 5.390753 3 C py
200 -5.131487 8 N py 119 5.028299 5 H s
Vector 123 Occ=0.000000D+00 E= 8.095286D-01
MO Center= 3.1D-01, -4.4D-01, 1.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 1.632416 8 N pz 197 -1.461997 8 N pz
198 1.254165 8 N s 39 -1.237052 2 C s
14 -1.209308 1 C s 240 -0.911218 10 C pz
237 -0.881099 10 C s 40 -0.808095 2 C px
68 0.784340 3 C s 193 0.741748 8 N pz
Vector 124 Occ=0.000000D+00 E= 8.145438D-01
MO Center= -2.9D-01, 6.2D-01, 9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.460461 1 C s 43 -16.759470 2 C s
39 10.994233 2 C s 237 10.094986 10 C s
10 -9.455022 1 C s 44 7.821948 2 C px
101 -7.343525 4 N s 233 -6.964918 10 C s
140 -6.913981 6 C s 97 6.796651 4 N s
Vector 125 Occ=0.000000D+00 E= 8.350347D-01
MO Center= -1.7D+00, 2.0D-01, 1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.587286 10 C s 97 -2.335164 4 N s
198 -2.196576 8 N s 101 2.134732 4 N s
140 1.835145 6 C s 41 1.792817 2 C py
200 -1.757138 8 N py 45 -1.324910 2 C py
73 -1.269758 3 C px 39 -1.250010 2 C s
Vector 126 Occ=0.000000D+00 E= 8.435419D-01
MO Center= -2.2D-01, 8.6D-02, 1.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.757965 2 C s 233 -8.907786 10 C s
14 6.164826 1 C s 140 -5.561154 6 C s
10 -4.438704 1 C s 97 4.192859 4 N s
73 3.962563 3 C px 169 -3.687083 7 O s
137 3.430223 6 C px 235 -3.168217 10 C py
Vector 127 Occ=0.000000D+00 E= 8.616651D-01
MO Center= -3.2D-01, 5.0D-01, 5.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.143056 1 C s 69 -6.447755 3 C px
39 -6.317666 2 C s 43 6.259019 2 C s
198 5.824590 8 N s 138 5.741147 6 C py
234 5.431362 10 C px 40 4.771072 2 C px
41 -4.567059 2 C py 14 -4.527335 1 C s
Vector 128 Occ=0.000000D+00 E= 8.980659D-01
MO Center= -3.3D-01, 5.6D-02, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.694710 4 N s 194 -4.238295 8 N s
235 4.194738 10 C py 10 3.918740 1 C s
266 3.775531 11 O s 262 3.626434 11 O s
138 -3.351200 6 C py 39 -2.936195 2 C s
233 -2.643703 10 C s 68 1.919217 3 C s
Vector 129 Occ=0.000000D+00 E= 9.074830D-01
MO Center= 4.0D-02, 5.5D-02, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.705094 8 N s 97 -7.318365 4 N s
10 -6.513654 1 C s 14 5.250460 1 C s
234 -4.880318 10 C px 138 4.297111 6 C py
266 -4.274694 11 O s 43 -3.683062 2 C s
262 -3.620979 11 O s 235 -3.263275 10 C py
Vector 130 Occ=0.000000D+00 E= 9.213868D-01
MO Center= -4.7D-01, -9.9D-02, 3.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.201185 8 N s 233 -5.654418 10 C s
14 4.682667 1 C s 138 4.452787 6 C py
40 4.067995 2 C px 237 3.855237 10 C s
97 -3.257971 4 N s 199 3.096791 8 N px
262 2.972709 11 O s 190 -2.913945 8 N s
Vector 131 Occ=0.000000D+00 E= 9.419893D-01
MO Center= 7.4D-03, -2.4D-01, -2.2D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.362855 1 C s 43 -14.056759 2 C s
194 12.596667 8 N s 39 -10.536139 2 C s
234 -8.850407 10 C px 237 8.425458 10 C s
10 8.166556 1 C s 137 7.432151 6 C px
140 -7.383493 6 C s 136 -7.333582 6 C s
Vector 132 Occ=0.000000D+00 E= 9.701935D-01
MO Center= -1.1D+00, 5.1D-01, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.780508 2 C pz 71 -1.411433 3 C pz
86 1.363755 3 C dyz 100 1.070175 4 N pz
194 1.057379 8 N s 236 -0.768926 10 C pz
13 -0.658579 1 C pz 197 0.661215 8 N pz
40 0.630193 2 C px 17 0.533278 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.935211D-01
MO Center= -2.0D-01, 2.9D-01, -1.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.958762 1 C s 197 -1.963064 8 N pz
43 -1.808568 2 C s 194 1.439264 8 N s
71 -1.430424 3 C pz 154 -1.302057 6 C dyz
13 -1.044706 1 C pz 100 1.037175 4 N pz
41 0.989040 2 C py 234 -0.975482 10 C px
Vector 134 Occ=0.000000D+00 E= 1.002198D+00
MO Center= -7.4D-01, 6.1D-01, 3.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.294982 3 C s 97 -9.766331 4 N s
40 -8.421310 2 C px 39 -6.801410 2 C s
41 -6.390808 2 C py 234 6.291299 10 C px
43 4.980790 2 C s 70 -4.692277 3 C py
138 4.060625 6 C py 266 4.039977 11 O s
Vector 135 Occ=0.000000D+00 E= 1.017177D+00
MO Center= -4.7D-01, 4.9D-01, 2.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.606893 10 C s 10 -8.799062 1 C s
68 8.542892 3 C s 97 -8.570869 4 N s
40 -8.480119 2 C px 69 6.991882 3 C px
136 6.542556 6 C s 41 5.094575 2 C py
235 4.558068 10 C py 70 -3.822715 3 C py
Vector 136 Occ=0.000000D+00 E= 1.043181D+00
MO Center= -6.4D-01, 1.1D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.743626 1 C s 40 3.185806 2 C px
233 -2.554415 10 C s 194 2.309480 8 N s
43 -1.854594 2 C s 251 -1.617963 10 C dyz
14 1.493815 1 C s 68 -1.425725 3 C s
70 1.415517 3 C py 237 1.339475 10 C s
Vector 137 Occ=0.000000D+00 E= 1.048401D+00
MO Center= -1.1D+00, -5.1D-02, 7.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.885844 2 C px 10 9.682542 1 C s
68 -7.137354 3 C s 194 6.835786 8 N s
233 -6.523523 10 C s 70 4.777665 3 C py
43 -4.373423 2 C s 235 -4.097308 10 C py
234 -3.867251 10 C px 39 3.493143 2 C s
Vector 138 Occ=0.000000D+00 E= 1.065416D+00
MO Center= 1.4D-01, -2.3D-01, -5.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.942316 1 C pz 100 -1.479951 4 N pz
42 -1.294414 2 C pz 197 -1.232003 8 N pz
43 -1.031408 2 C s 68 -1.003435 3 C s
233 -0.975054 10 C s 265 0.958297 11 O pz
71 0.924154 3 C pz 139 0.917749 6 C pz
Vector 139 Occ=0.000000D+00 E= 1.098273D+00
MO Center= 3.0D-01, 3.1D-01, -6.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.841701 3 C s 266 6.575215 11 O s
40 -6.054506 2 C px 39 -5.669242 2 C s
140 -5.597216 6 C s 10 -5.450857 1 C s
70 -5.328158 3 C py 238 5.203153 10 C px
235 5.063747 10 C py 169 -5.030473 7 O s
Vector 140 Occ=0.000000D+00 E= 1.108692D+00
MO Center= -7.2D-01, 2.2D-01, 5.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.300888 1 C pz 233 1.879194 10 C s
100 1.501513 4 N pz 303 1.439602 14 H s
293 -1.389522 13 H s 28 -1.141397 1 C dyz
41 1.132428 2 C py 17 -1.054015 1 C pz
140 0.962908 6 C s 152 0.941170 6 C dxz
Vector 141 Occ=0.000000D+00 E= 1.110959D+00
MO Center= 2.6D-01, -4.7D-01, -5.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.879791 2 C s 136 -7.498226 6 C s
235 -5.304086 10 C py 233 -5.067862 10 C s
41 -4.240698 2 C py 266 -3.160997 11 O s
196 3.041167 8 N py 165 -2.846820 7 O s
10 2.581666 1 C s 137 2.541435 6 C px
Vector 142 Occ=0.000000D+00 E= 1.115879D+00
MO Center= 6.8D-01, 1.4D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 9.777913 10 C s 39 -4.632083 2 C s
41 3.839159 2 C py 43 -3.852795 2 C s
262 -3.362394 11 O s 140 3.200396 6 C s
40 -3.056542 2 C px 97 2.693859 4 N s
235 2.676891 10 C py 141 -2.652016 6 C px
Vector 143 Occ=0.000000D+00 E= 1.126454D+00
MO Center= -1.9D-01, 4.7D-01, 3.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.281415 2 C s 69 1.949524 3 C px
70 1.629140 3 C py 97 -1.526466 4 N s
68 -1.469353 3 C s 165 -1.450135 7 O s
262 1.450471 11 O s 233 1.197907 10 C s
238 -1.103544 10 C px 41 1.089428 2 C py
Vector 144 Occ=0.000000D+00 E= 1.136999D+00
MO Center= -4.5D-01, -1.0D-01, 7.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.762470 10 C s 68 -6.653623 3 C s
41 5.982867 2 C py 235 5.445834 10 C py
39 4.444418 2 C s 70 4.441927 3 C py
43 -4.037582 2 C s 140 3.858466 6 C s
238 -3.749037 10 C px 69 3.415825 3 C px
Vector 145 Occ=0.000000D+00 E= 1.143091D+00
MO Center= 9.6D-02, -1.1D+00, -2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.282768 10 C s 136 9.607115 6 C s
194 -8.911923 8 N s 97 -8.713433 4 N s
39 -6.657821 2 C s 43 5.670965 2 C s
266 -5.265580 11 O s 137 -5.232181 6 C px
165 3.469470 7 O s 14 -3.438325 1 C s
Vector 146 Occ=0.000000D+00 E= 1.169834D+00
MO Center= 1.4D+00, 5.2D-02, -3.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.032008 2 C s 39 1.965503 2 C s
168 1.468694 7 O pz 169 -1.429670 7 O s
262 1.391097 11 O s 197 1.362083 8 N pz
165 1.334143 7 O s 41 1.324197 2 C py
140 -1.271490 6 C s 68 -1.223269 3 C s
Vector 147 Occ=0.000000D+00 E= 1.182397D+00
MO Center= 9.4D-01, 2.5D-02, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.581063 2 C s 233 -5.969844 10 C s
194 5.309387 8 N s 136 -4.460908 6 C s
41 4.299027 2 C py 169 -4.001125 7 O s
40 3.855147 2 C px 73 3.665197 3 C px
69 3.387222 3 C px 102 3.260436 4 N px
Vector 148 Occ=0.000000D+00 E= 1.192028D+00
MO Center= -7.8D-01, -6.3D-02, 5.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.091966 2 C s 14 16.701604 1 C s
237 9.323505 10 C s 136 -7.195657 6 C s
44 6.336809 2 C px 10 6.010142 1 C s
97 6.038068 4 N s 39 5.413231 2 C s
165 5.350947 7 O s 40 4.504601 2 C px
Vector 149 Occ=0.000000D+00 E= 1.193840D+00
MO Center= -1.0D+00, -6.8D-01, 2.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.754995 2 C s 14 13.214649 1 C s
237 7.601895 10 C s 44 5.334663 2 C px
10 5.192010 1 C s 136 -4.328551 6 C s
39 4.296468 2 C s 97 3.936622 4 N s
40 3.866769 2 C px 194 3.580719 8 N s
Vector 150 Occ=0.000000D+00 E= 1.215708D+00
MO Center= 5.9D-02, 4.1D-01, -7.4D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.714767 2 C s 14 13.989792 1 C s
136 10.273861 6 C s 237 8.836796 10 C s
233 8.779500 10 C s 97 -8.071378 4 N s
194 -7.704645 8 N s 41 6.115073 2 C py
44 5.939988 2 C px 262 -5.285604 11 O s
Vector 151 Occ=0.000000D+00 E= 1.232945D+00
MO Center= -1.1D+00, -5.2D-01, 6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.867324 2 C s 233 13.122479 10 C s
14 -12.665244 1 C s 10 -8.573848 1 C s
237 -8.286931 10 C s 235 7.368207 10 C py
44 -6.450765 2 C px 39 -6.070410 2 C s
41 5.798872 2 C py 40 -5.377757 2 C px
Vector 152 Occ=0.000000D+00 E= 1.238354D+00
MO Center= -7.9D-01, 1.5D-01, -5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.879935 2 C s 14 -10.155943 1 C s
39 9.549034 2 C s 136 -7.819998 6 C s
237 -6.506876 10 C s 68 -6.101718 3 C s
233 -6.066578 10 C s 97 5.854685 4 N s
44 -4.912526 2 C px 10 -3.922434 1 C s
Vector 153 Occ=0.000000D+00 E= 1.243522D+00
MO Center= -1.9D-01, 2.4D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.683025 2 C s 14 -14.718506 1 C s
39 13.966435 2 C s 233 -12.796115 10 C s
136 -12.575323 6 C s 237 -9.482799 10 C s
97 9.336099 4 N s 44 -7.554415 2 C px
45 -5.444650 2 C py 99 -5.233253 4 N py
Vector 154 Occ=0.000000D+00 E= 1.260354D+00
MO Center= -8.2D-01, 2.5D-01, 4.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.473633 2 C s 233 -11.913969 10 C s
68 -11.177445 3 C s 235 -5.463587 10 C py
194 4.572773 8 N s 196 3.891219 8 N py
64 3.634404 3 C s 70 3.634372 3 C py
41 -3.517584 2 C py 262 -3.133421 11 O s
Vector 155 Occ=0.000000D+00 E= 1.271797D+00
MO Center= -4.1D-01, 4.6D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 28.232107 3 C s 97 -11.717086 4 N s
194 -11.429732 8 N s 70 -9.190331 3 C py
40 -9.117947 2 C px 101 -8.628916 4 N s
41 -8.569078 2 C py 39 -8.108829 2 C s
234 7.875241 10 C px 98 7.626181 4 N px
Vector 156 Occ=0.000000D+00 E= 1.288084D+00
MO Center= -9.4D-01, -1.2D-01, 8.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.071599 3 C s 39 -11.350196 2 C s
43 -8.847978 2 C s 136 7.984428 6 C s
233 -7.447552 10 C s 41 -7.074501 2 C py
70 -6.417100 3 C py 238 -6.171472 10 C px
140 5.082919 6 C s 262 4.948313 11 O s
Vector 157 Occ=0.000000D+00 E= 1.307603D+00
MO Center= -1.0D+00, -8.1D-02, 7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.794358 8 N s 136 -4.639355 6 C s
39 4.413636 2 C s 14 -4.009634 1 C s
43 3.665710 2 C s 233 3.467548 10 C s
68 -3.346403 3 C s 237 -2.754135 10 C s
97 2.572607 4 N s 234 -2.354837 10 C px
Vector 158 Occ=0.000000D+00 E= 1.310649D+00
MO Center= -7.0D-01, -1.9D-01, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.911051 2 C s 136 -9.426356 6 C s
233 8.735327 10 C s 194 6.572557 8 N s
196 4.746564 8 N py 235 -4.342802 10 C py
262 -4.185362 11 O s 43 3.902960 2 C s
138 3.259943 6 C py 14 -3.157156 1 C s
Vector 159 Occ=0.000000D+00 E= 1.335524D+00
MO Center= -5.4D-01, 4.6D-01, 3.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.107220 2 C s 233 10.971700 10 C s
41 7.215665 2 C py 68 -6.058395 3 C s
136 -5.499457 6 C s 14 -5.313233 1 C s
69 5.282108 3 C px 237 -5.267093 10 C s
165 4.965467 7 O s 72 4.611531 3 C s
Vector 160 Occ=0.000000D+00 E= 1.348308D+00
MO Center= 1.2D-01, 2.2D-01, -2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.386364 2 C s 233 -7.376314 10 C s
138 -5.531767 6 C py 99 -4.659506 4 N py
199 -4.575975 8 N px 69 4.202907 3 C px
137 4.179897 6 C px 98 4.143465 4 N px
10 -3.777277 1 C s 102 3.668481 4 N px
Vector 161 Occ=0.000000D+00 E= 1.374415D+00
MO Center= -1.8D-01, -8.4D-02, 3.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 3.082899 11 O s 235 3.030075 10 C py
136 2.735583 6 C s 233 2.745226 10 C s
40 -2.215973 2 C px 68 -2.154016 3 C s
234 2.145384 10 C px 28 -1.961048 1 C dyz
195 1.949560 8 N px 138 1.730518 6 C py
Vector 162 Occ=0.000000D+00 E= 1.380683D+00
MO Center= -2.2D-01, 5.7D-01, 7.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.087397 6 C s 43 -9.329213 2 C s
262 7.373282 11 O s 233 6.950897 10 C s
235 6.020652 10 C py 39 5.713728 2 C s
14 4.902687 1 C s 165 -4.910021 7 O s
68 -4.459743 3 C s 40 -4.024775 2 C px
Vector 163 Occ=0.000000D+00 E= 1.394322D+00
MO Center= -9.1D-02, 8.8D-01, 3.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.759872 3 C s 233 -7.542869 10 C s
119 -5.642282 5 H s 102 5.231063 4 N px
64 -3.816229 3 C s 216 3.751218 9 H s
195 -3.513987 8 N px 103 3.366849 4 N py
40 3.317745 2 C px 98 3.232894 4 N px
Vector 164 Occ=0.000000D+00 E= 1.411262D+00
MO Center= -3.0D-01, -2.6D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.846112 6 C s 39 6.551787 2 C s
68 -5.855100 3 C s 43 -5.160566 2 C s
262 -4.925791 11 O s 137 -4.632936 6 C px
235 -4.611300 10 C py 216 -4.449591 9 H s
234 -3.680139 10 C px 200 -3.401020 8 N py
Vector 165 Occ=0.000000D+00 E= 1.428106D+00
MO Center= -1.2D+00, -3.4D-02, -4.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 -2.803403 6 C px 101 2.655010 4 N s
216 -2.486717 9 H s 165 2.385386 7 O s
303 -2.301896 14 H s 13 -2.265533 1 C pz
28 2.183550 1 C dyz 14 -2.163801 1 C s
293 2.131979 13 H s 198 2.038760 8 N s
Vector 166 Occ=0.000000D+00 E= 1.445686D+00
MO Center= -8.3D-01, 5.1D-02, 3.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.472062 2 C s 68 4.933612 3 C s
14 -4.745242 1 C s 233 4.707061 10 C s
39 -4.390133 2 C s 136 -4.316837 6 C s
45 -4.012475 2 C py 198 3.920235 8 N s
216 -3.939231 9 H s 137 3.677721 6 C px
Vector 167 Occ=0.000000D+00 E= 1.456669D+00
MO Center= 1.3D-01, 3.3D-01, 1.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.293877 6 C s 40 11.037664 2 C px
97 7.973295 4 N s 39 7.872782 2 C s
233 7.649330 10 C s 235 -7.455653 10 C py
194 7.137606 8 N s 70 6.670596 3 C py
10 6.172344 1 C s 266 -6.040097 11 O s
Vector 168 Occ=0.000000D+00 E= 1.469633D+00
MO Center= -1.0D+00, 1.2D-01, 8.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 21.771835 3 C s 39 -11.624867 2 C s
136 8.425866 6 C s 101 -8.182644 4 N s
97 -7.808401 4 N s 70 -7.073111 3 C py
41 -5.838436 2 C py 40 -4.167537 2 C px
103 4.132535 4 N py 99 3.811292 4 N py
Vector 169 Occ=0.000000D+00 E= 1.485169D+00
MO Center= -4.2D-01, 3.9D-01, 6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.115649 2 C s 14 -3.399741 1 C s
39 -3.174629 2 C s 10 -3.140358 1 C s
74 -2.348796 3 C py 103 2.337217 4 N py
237 -2.217602 10 C s 119 -2.152345 5 H s
44 -2.066337 2 C px 57 -2.012554 2 C dyz
Vector 170 Occ=0.000000D+00 E= 1.485555D+00
MO Center= -4.5D-01, 5.2D-01, -5.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.189476 2 C s 14 6.102299 1 C s
39 5.348562 2 C s 136 -5.306665 6 C s
233 -4.967110 10 C s 10 4.540856 1 C s
97 -4.453366 4 N s 74 4.125396 3 C py
103 -3.930502 4 N py 235 3.670630 10 C py
Vector 171 Occ=0.000000D+00 E= 1.495308D+00
MO Center= -7.0D-01, 2.3D-01, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.835201 3 C s 10 8.409809 1 C s
39 -7.731921 2 C s 14 4.353852 1 C s
233 3.751240 10 C s 43 -3.658761 2 C s
101 -3.485858 4 N s 6 -3.347485 1 C s
237 3.246012 10 C s 97 -3.079027 4 N s
Vector 172 Occ=0.000000D+00 E= 1.514157D+00
MO Center= -7.5D-01, 1.4D-01, -2.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.622476 2 C s 233 -11.451515 10 C s
68 -11.020436 3 C s 10 -9.609655 1 C s
195 -5.769308 8 N px 40 4.721620 2 C px
198 3.713013 8 N s 29 3.289493 1 C dzz
6 3.148656 1 C s 70 3.113103 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519140D+00
MO Center= -1.4D-01, -2.5D-01, -3.5D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.685154 8 N s 233 -9.146190 10 C s
194 7.429546 8 N s 39 -7.065560 2 C s
14 -5.949616 1 C s 237 -5.345375 10 C s
97 -5.237079 4 N s 101 -4.800081 4 N s
136 -4.585227 6 C s 234 -4.451641 10 C px
Vector 174 Occ=0.000000D+00 E= 1.526080D+00
MO Center= 1.3D-01, 7.6D-02, 8.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.298845 2 C s 68 -7.368999 3 C s
198 -5.241186 8 N s 101 4.479944 4 N s
194 -3.876726 8 N s 97 3.828436 4 N s
138 -3.834300 6 C py 40 3.525716 2 C px
196 -3.005863 8 N py 14 2.895592 1 C s
Vector 175 Occ=0.000000D+00 E= 1.535150D+00
MO Center= 4.8D-01, 3.3D-01, -5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.437646 6 C s 137 -12.228120 6 C px
165 10.896352 7 O s 97 -10.813812 4 N s
101 -8.930903 4 N s 194 -7.549753 8 N s
10 -7.270833 1 C s 99 6.479418 4 N py
195 6.434716 8 N px 68 6.305205 3 C s
Vector 176 Occ=0.000000D+00 E= 1.567851D+00
MO Center= -4.0D-01, 3.6D-01, 3.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.018912 2 C py 233 7.868852 10 C s
98 7.461450 4 N px 69 7.214972 3 C px
138 -5.977238 6 C py 235 5.604972 10 C py
234 -4.383820 10 C px 99 -4.353552 4 N py
39 -4.118231 2 C s 40 -3.331279 2 C px
Vector 177 Occ=0.000000D+00 E= 1.591893D+00
MO Center= -6.8D-01, 6.9D-01, 6.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.932644 8 N s 98 -7.740145 4 N px
234 -6.609512 10 C px 140 -5.654997 6 C s
40 5.542375 2 C px 195 -4.955877 8 N px
41 4.857253 2 C py 198 4.634557 8 N s
165 -4.385088 7 O s 64 -4.205659 3 C s
Vector 178 Occ=0.000000D+00 E= 1.619033D+00
MO Center= -4.3D-01, 4.4D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.982895 2 C s 68 -2.875623 3 C s
194 2.698797 8 N s 26 -2.678436 1 C dxz
55 -2.636941 2 C dxz 234 -1.981417 10 C px
6 1.922782 1 C s 86 -1.891653 3 C dyz
97 1.667528 4 N s 293 -1.639325 13 H s
Vector 179 Occ=0.000000D+00 E= 1.621248D+00
MO Center= -1.2D+00, 1.1D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -6.135938 10 C s 10 5.791360 1 C s
14 -5.193373 1 C s 40 5.206030 2 C px
235 -4.713641 10 C py 68 -4.474195 3 C s
39 4.054406 2 C s 262 -4.013694 11 O s
6 -3.167392 1 C s 27 -3.151489 1 C dyy
Vector 180 Occ=0.000000D+00 E= 1.634837D+00
MO Center= -1.2D+00, -2.3D-01, 6.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.348211 2 C s 233 -16.518010 10 C s
68 -16.149010 3 C s 40 12.845449 2 C px
235 -12.400433 10 C py 194 11.523196 8 N s
262 -11.278054 11 O s 198 8.339911 8 N s
234 -8.184597 10 C px 196 6.336458 8 N py
Vector 181 Occ=0.000000D+00 E= 1.684176D+00
MO Center= -2.7D-01, 2.6D-01, 2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.930317 1 C s 43 -12.667471 2 C s
237 8.590389 10 C s 140 -7.108552 6 C s
99 5.536357 4 N py 137 -4.515372 6 C px
44 4.302345 2 C px 45 4.091394 2 C py
196 -3.753860 8 N py 6 3.553353 1 C s
Vector 182 Occ=0.000000D+00 E= 1.744164D+00
MO Center= 6.4D-01, 5.1D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.387452 6 C s 137 -5.312819 6 C px
99 4.869178 4 N py 97 -4.836655 4 N s
140 4.518264 6 C s 118 -4.221260 5 H s
165 3.965963 7 O s 68 3.944196 3 C s
98 3.800995 4 N px 194 -3.813818 8 N s
Vector 183 Occ=0.000000D+00 E= 1.771894D+00
MO Center= 5.6D-01, -5.0D-01, -1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 9.404328 10 C s 196 -8.044085 8 N py
194 -5.958013 8 N s 136 5.884291 6 C s
215 -5.892747 9 H s 235 5.791503 10 C py
137 -4.869046 6 C px 195 4.350538 8 N px
216 -4.268991 9 H s 200 -3.809992 8 N py
Vector 184 Occ=0.000000D+00 E= 1.778276D+00
MO Center= 4.3D-01, -7.3D-01, -4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.019118 8 N s 39 1.615676 2 C s
249 1.323925 10 C dxz 154 -1.291538 6 C dyz
68 -1.270836 3 C s 278 -1.146781 11 O dxz
10 -1.099619 1 C s 183 1.055647 7 O dyz
14 1.019158 1 C s 57 -0.986579 2 C dyz
Vector 185 Occ=0.000000D+00 E= 1.789314D+00
MO Center= -9.4D-02, -5.0D-01, 4.1D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.214099 2 C s 10 -6.593076 1 C s
68 -3.766421 3 C s 41 3.274120 2 C py
69 3.214036 3 C px 64 2.933905 3 C s
70 2.923169 3 C py 25 -2.697393 1 C dxy
165 2.691147 7 O s 98 2.639276 4 N px
Vector 186 Occ=0.000000D+00 E= 1.837360D+00
MO Center= 2.2D-02, -3.3D-01, -6.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 5.719978 10 C px 138 5.595310 6 C py
195 5.275427 8 N px 41 -5.193209 2 C py
196 4.903377 8 N py 235 -4.334167 10 C py
54 -3.990387 2 C dxy 43 3.967679 2 C s
233 -3.866741 10 C s 14 -3.721571 1 C s
Vector 187 Occ=0.000000D+00 E= 1.860575D+00
MO Center= 5.7D-01, -3.2D-02, -4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.556366 8 N s 97 -6.058506 4 N s
43 -4.686213 2 C s 14 3.871263 1 C s
101 3.200394 4 N s 233 -2.340948 10 C s
56 -2.206415 2 C dyy 98 2.212830 4 N px
200 -2.206974 8 N py 190 -2.178815 8 N s
Vector 188 Occ=0.000000D+00 E= 1.933102D+00
MO Center= -5.8D-01, 6.9D-01, 7.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.059861 1 C s 97 -6.460218 4 N s
194 6.314574 8 N s 41 5.130051 2 C py
14 4.104439 1 C s 56 3.933826 2 C dyy
69 3.845337 3 C px 82 -3.584157 3 C dxx
234 -3.576697 10 C px 93 3.137064 4 N s
Vector 189 Occ=0.000000D+00 E= 1.992823D+00
MO Center= 7.8D-01, -2.3D-01, -7.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.253401 6 C dyz 249 1.985767 10 C dxz
194 1.704902 8 N s 210 1.691809 8 N dxz
57 -1.671948 2 C dyz 113 -1.430769 4 N dxz
84 -1.272338 3 C dxz 14 1.128026 1 C s
183 -1.076171 7 O dyz 212 0.945291 8 N dyz
Vector 190 Occ=0.000000D+00 E= 2.021353D+00
MO Center= 7.6D-01, 7.0D-01, -1.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 26.255350 4 N s 68 -10.170267 3 C s
194 10.151259 8 N s 39 7.989253 2 C s
233 -6.961879 10 C s 136 -6.850135 6 C s
137 5.438796 6 C px 40 5.110598 2 C px
234 -4.904302 10 C px 93 -4.563299 4 N s
Vector 191 Occ=0.000000D+00 E= 2.043090D+00
MO Center= 4.6D-01, 4.0D-03, -2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 22.377050 8 N s 14 9.374691 1 C s
43 -8.556331 2 C s 237 5.146329 10 C s
233 -5.091278 10 C s 39 4.915339 2 C s
68 -4.807984 3 C s 198 -4.122129 8 N s
136 -3.507812 6 C s 213 -3.457751 8 N dzz
Vector 192 Occ=0.000000D+00 E= 2.068881D+00
MO Center= 9.0D-01, 1.9D-01, -9.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.026811 8 N s 97 9.364800 4 N s
68 -9.132923 3 C s 40 6.143486 2 C px
136 -6.059263 6 C s 39 5.400840 2 C s
70 4.553002 3 C py 43 4.375727 2 C s
137 4.254800 6 C px 98 -4.177606 4 N px
Vector 193 Occ=0.000000D+00 E= 2.098015D+00
MO Center= 1.3D+00, 2.7D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.507553 8 N s 68 -8.582026 3 C s
97 7.469217 4 N s 136 -5.849953 6 C s
40 5.696905 2 C px 39 5.133868 2 C s
70 4.260069 3 C py 137 3.856938 6 C px
98 -3.583215 4 N px 43 3.550705 2 C s
Vector 194 Occ=0.000000D+00 E= 2.112821D+00
MO Center= -6.3D-01, -1.4D+00, -2.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.365088 4 N s 251 -2.592543 10 C dyz
280 -1.841097 11 O dyz 233 -1.815214 10 C s
194 1.616434 8 N s 55 1.581638 2 C dxz
26 1.344428 1 C dxz 136 -1.285184 6 C s
265 -1.289648 11 O pz 249 -1.188758 10 C dxz
Vector 195 Occ=0.000000D+00 E= 2.139931D+00
MO Center= 8.6D-02, 6.8D-01, 1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.480782 4 N s 198 5.975320 8 N s
97 5.898132 4 N s 233 -5.747364 10 C s
83 5.493830 3 C dxy 68 5.219854 3 C s
313 5.139024 15 H s 85 -3.996744 3 C dyy
53 3.677917 2 C dxx 64 -3.613340 3 C s
Vector 196 Occ=0.000000D+00 E= 2.302373D+00
MO Center= 8.9D-01, 1.9D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.391775 2 C s 136 -5.749960 6 C s
118 5.298753 5 H s 215 5.075345 9 H s
194 4.840285 8 N s 14 -4.376124 1 C s
137 4.236770 6 C px 211 -3.841558 8 N dyy
101 3.685360 4 N s 196 3.641797 8 N py
Vector 197 Occ=0.000000D+00 E= 2.325487D+00
MO Center= 6.9D-02, -5.9D-01, 6.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.673020 9 H s 248 6.217420 10 C dxy
209 4.544352 8 N dxy 137 4.490213 6 C px
165 -3.820554 7 O s 195 -3.560699 8 N px
56 3.349069 2 C dyy 53 -3.185985 2 C dxx
198 2.968815 8 N s 140 -2.875776 6 C s
Vector 198 Occ=0.000000D+00 E= 2.357496D+00
MO Center= 7.0D-01, 3.1D-02, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.468352 8 N s 233 -5.194687 10 C s
190 -4.916821 8 N s 118 -4.716360 5 H s
313 4.162522 15 H s 215 4.099617 9 H s
208 -4.071814 8 N dxx 211 -4.083772 8 N dyy
40 3.575124 2 C px 85 -3.573230 3 C dyy
Vector 199 Occ=0.000000D+00 E= 2.402224D+00
MO Center= 4.4D-01, 3.3D-01, -1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.057366 3 C s 118 3.944720 5 H s
111 -3.730449 4 N dxx 85 3.681007 3 C dyy
153 3.398316 6 C dyy 68 -3.150683 3 C s
53 -3.072037 2 C dxx 93 -3.038934 4 N s
313 -2.936055 15 H s 114 -2.918111 4 N dyy
Vector 200 Occ=0.000000D+00 E= 2.556086D+00
MO Center= -2.3D+00, 2.0D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.355106 13 H s 303 -2.341580 14 H s
13 -1.547453 1 C pz 17 1.257082 1 C pz
305 0.978252 14 H s 302 0.945929 14 H s
292 -0.931706 13 H s 295 -0.915139 13 H s
9 -0.716911 1 C pz 39 0.654936 2 C s
Vector 201 Occ=0.000000D+00 E= 2.602012D+00
MO Center= 4.0D-01, -6.0D-01, -5.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.185458 7 O s 39 5.983605 2 C s
262 -5.577956 11 O s 43 -4.362400 2 C s
14 4.133134 1 C s 235 -3.505580 10 C py
194 3.442171 8 N s 68 -3.350649 3 C s
166 -3.168078 7 O px 250 3.164407 10 C dyy
Vector 202 Occ=0.000000D+00 E= 2.612730D+00
MO Center= -3.1D-02, -9.1D-01, -9.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.573355 11 O s 264 3.874838 11 O py
235 3.399215 10 C py 247 -3.165497 10 C dxx
43 -2.784891 2 C s 233 -2.796922 10 C s
151 -2.572195 6 C dxy 229 -2.530937 10 C s
248 -2.409015 10 C dxy 165 2.389764 7 O s
Vector 203 Occ=0.000000D+00 E= 2.640721D+00
MO Center= 9.1D-01, -3.0D-01, -7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.073400 11 O s 165 -5.401111 7 O s
235 4.973671 10 C py 194 -3.889653 8 N s
151 3.758637 6 C dxy 137 3.728456 6 C px
43 -3.438266 2 C s 40 -3.134237 2 C px
264 2.880647 11 O py 234 2.694550 10 C px
Vector 204 Occ=0.000000D+00 E= 2.717086D+00
MO Center= 1.3D+00, -3.0D-01, -6.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.863474 7 O s 14 -7.632386 1 C s
43 6.453507 2 C s 132 -4.866282 6 C s
166 -4.724483 7 O px 237 -4.508167 10 C s
137 -4.458878 6 C px 153 -3.740286 6 C dyy
262 3.495751 11 O s 44 -3.450001 2 C px
Vector 205 Occ=0.000000D+00 E= 2.747756D+00
MO Center= -2.4D-01, 7.9D-02, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.940400 7 O s 194 -1.597488 8 N s
46 -1.144618 2 C pz 262 1.083183 11 O s
137 -1.067554 6 C px 38 -1.053184 2 C pz
132 -0.955719 6 C s 26 0.936048 1 C dxz
293 0.892265 13 H s 135 -0.836294 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.785931D+00
MO Center= -2.3D+00, 5.1D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.793331 11 O s 283 -4.430143 12 H s
194 3.984828 8 N s 43 3.567159 2 C s
39 -3.502027 2 C s 97 3.147194 4 N s
238 2.871526 10 C px 12 2.817772 1 C py
233 -2.751442 10 C s 165 -2.636128 7 O s
Vector 207 Occ=0.000000D+00 E= 2.836990D+00
MO Center= 2.0D-01, 7.1D-01, -2.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.302343 6 C pz 293 1.261400 13 H s
303 -1.197879 14 H s 67 -1.157836 3 C pz
13 -0.977758 1 C pz 131 -0.853107 6 C pz
63 0.813110 3 C pz 139 -0.621630 6 C pz
181 0.562380 7 O dxz 113 -0.541146 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.908685D+00
MO Center= -5.4D-01, -5.6D-01, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.591508 10 C pz 293 1.415105 13 H s
303 -1.267824 14 H s 13 -1.205434 1 C pz
228 -1.036700 10 C pz 236 -0.826572 10 C pz
135 -0.749127 6 C pz 42 0.704011 2 C pz
9 -0.601646 1 C pz 57 0.597816 2 C dyz
Vector 209 Occ=0.000000D+00 E= 2.951298D+00
MO Center= -3.9D-01, 5.7D-01, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.398237 2 C pz 86 0.982992 3 C dyz
67 -0.913577 3 C pz 34 -0.905939 2 C pz
135 -0.842570 6 C pz 14 0.641480 1 C s
63 0.608665 3 C pz 139 0.590664 6 C pz
313 -0.569462 15 H s 131 0.537787 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.975156D+00
MO Center= -6.1D-01, 7.1D-01, 3.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.692359 1 C s 43 -5.086811 2 C s
313 -3.751638 15 H s 140 -3.695902 6 C s
237 3.413883 10 C s 97 3.002531 4 N s
198 -2.919264 8 N s 165 -2.877364 7 O s
101 -2.792387 4 N s 136 -2.692217 6 C s
Vector 211 Occ=0.000000D+00 E= 3.046518D+00
MO Center= 4.8D-03, 2.1D-03, 1.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -4.046196 8 N s 68 3.849184 3 C s
215 -3.732312 9 H s 196 -3.269022 8 N py
118 3.016859 5 H s 97 -2.714399 4 N s
266 2.661823 11 O s 283 2.579412 12 H s
40 -2.541926 2 C px 216 2.108419 9 H s
Vector 212 Occ=0.000000D+00 E= 3.066528D+00
MO Center= -1.6D-01, 8.4D-01, 2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.806814 2 C s 68 -8.232608 3 C s
70 5.401780 3 C py 40 5.008997 2 C px
262 -4.924145 11 O s 97 4.740496 4 N s
101 4.551344 4 N s 99 -4.325960 4 N py
14 -3.954746 1 C s 233 -3.962823 10 C s
Vector 213 Occ=0.000000D+00 E= 3.109372D+00
MO Center= -4.7D-01, -4.3D-01, 3.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.271334 8 N s 215 3.118653 9 H s
196 2.985518 8 N py 283 2.804524 12 H s
10 -2.550799 1 C s 6 -2.327000 1 C s
195 -2.228920 8 N px 303 2.091967 14 H s
293 2.043355 13 H s 165 1.943687 7 O s
Vector 214 Occ=0.000000D+00 E= 3.134382D+00
MO Center= -1.4D+00, 1.6D-01, 8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 1.477878 14 H s 293 -1.249854 13 H s
28 -0.947684 1 C dyz 13 0.932571 1 C pz
80 -0.776069 3 C dyz 22 0.719530 1 C dyz
243 0.718704 10 C dxz 194 0.537574 8 N s
51 0.534708 2 C dyz 9 0.494299 1 C pz
Vector 215 Occ=0.000000D+00 E= 3.174722D+00
MO Center= -1.3D+00, 3.6D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.480769 13 H s 26 1.404762 1 C dxz
303 -1.257718 14 H s 13 -1.116647 1 C pz
28 0.934326 1 C dyz 20 -0.864291 1 C dxz
80 -0.767487 3 C dyz 39 0.681759 2 C s
9 -0.661023 1 C pz 17 0.623500 1 C pz
Vector 216 Occ=0.000000D+00 E= 3.192330D+00
MO Center= -1.8D+00, 3.1D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.546041 3 C s 14 3.594518 1 C s
233 3.371561 10 C s 64 -3.034457 3 C s
6 -2.491479 1 C s 85 -2.462979 3 C dyy
97 -2.456338 4 N s 194 -2.235874 8 N s
303 2.240824 14 H s 293 2.163408 13 H s
Vector 217 Occ=0.000000D+00 E= 3.206746D+00
MO Center= 6.9D-01, 2.5D-01, -5.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.902739 7 O s 97 -3.520128 4 N s
68 2.850850 3 C s 99 2.799796 4 N py
101 -2.744213 4 N s 233 2.670659 10 C s
262 -2.669395 11 O s 169 -2.398005 7 O s
137 -2.310496 6 C px 293 2.031304 13 H s
Vector 218 Occ=0.000000D+00 E= 3.234282D+00
MO Center= -4.4D-02, 2.3D-01, 2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.400985 7 O s 43 1.660450 2 C s
137 -1.243249 6 C px 10 -1.116420 1 C s
169 -1.048342 7 O s 39 1.035502 2 C s
194 -0.926237 8 N s 148 -0.917493 6 C dyz
179 -0.898508 7 O dxx 182 -0.878434 7 O dyy
Vector 219 Occ=0.000000D+00 E= 3.251058D+00
MO Center= 5.3D-01, 2.6D-01, -4.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.012141 7 O s 43 5.486684 2 C s
68 -5.154828 3 C s 137 -3.505000 6 C px
14 -2.874042 1 C s 140 -2.738748 6 C s
238 2.731701 10 C px 39 2.462476 2 C s
194 -2.418705 8 N s 64 2.275751 3 C s
Vector 220 Occ=0.000000D+00 E= 3.259176D+00
MO Center= -7.5D-01, -7.7D-02, 4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.045096 11 O s 43 -3.213536 2 C s
14 2.816948 1 C s 194 -2.495686 8 N s
136 2.445775 6 C s 68 2.392629 3 C s
41 -2.276902 2 C py 196 -2.129601 8 N py
266 -2.079466 11 O s 237 1.943994 10 C s
Vector 221 Occ=0.000000D+00 E= 3.293084D+00
MO Center= 7.8D-01, 3.5D-01, -6.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.435532 6 C dyz 262 1.333398 11 O s
154 -1.229752 6 C dyz 233 -0.937429 10 C s
43 -0.770765 2 C s 97 0.645683 4 N s
146 -0.626995 6 C dxz 69 -0.571611 3 C px
303 -0.561824 14 H s 51 -0.558014 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.317141D+00
MO Center= -4.3D-01, 3.2D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 5.699241 11 O s 43 3.917412 2 C s
14 -3.369489 1 C s 68 -2.948601 3 C s
101 2.649974 4 N s 266 -2.100123 11 O s
39 -2.007527 2 C s 10 1.879408 1 C s
53 1.610005 2 C dxx 85 -1.538000 3 C dyy
Vector 223 Occ=0.000000D+00 E= 3.326997D+00
MO Center= -5.4D-01, 6.6D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 3.835287 11 O s 136 -3.318890 6 C s
97 3.069839 4 N s 313 -3.055298 15 H s
39 2.741012 2 C s 10 -2.463521 1 C s
233 -2.345637 10 C s 99 -2.279666 4 N py
85 2.170672 3 C dyy 69 -2.077613 3 C px
Vector 224 Occ=0.000000D+00 E= 3.342219D+00
MO Center= -1.1D+00, -9.1D-02, 6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -7.965617 11 O s 40 7.915204 2 C px
10 6.441165 1 C s 39 5.451954 2 C s
235 -5.302059 10 C py 165 4.482241 7 O s
233 -2.916548 10 C s 68 -2.842759 3 C s
70 2.627377 3 C py 293 -2.589375 13 H s
Vector 225 Occ=0.000000D+00 E= 3.364821D+00
MO Center= -3.9D-02, 4.4D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.153494 3 C dxz 146 0.976526 6 C dxz
39 -0.959830 2 C s 245 -0.950861 10 C dyz
68 0.792612 3 C s 165 -0.777717 7 O s
84 -0.761589 3 C dxz 262 0.762099 11 O s
152 -0.713205 6 C dxz 97 -0.629136 4 N s
Vector 226 Occ=0.000000D+00 E= 3.384609D+00
MO Center= -3.3D-02, -2.8D-01, 1.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.664123 11 O s 245 1.333771 10 C dyz
165 -1.130253 7 O s 146 1.118083 6 C dxz
251 -1.008611 10 C dyz 152 -0.878882 6 C dxz
68 0.826480 3 C s 235 0.735387 10 C py
40 -0.729599 2 C px 233 -0.604394 10 C s
Vector 227 Occ=0.000000D+00 E= 3.404948D+00
MO Center= -3.6D-01, -3.0D-01, 3.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.726880 10 C dxz 243 1.598573 10 C dxz
68 -0.962187 3 C s 39 0.936333 2 C s
80 0.899843 3 C dyz 42 -0.876388 2 C pz
40 0.864956 2 C px 154 0.782140 6 C dyz
97 0.615248 4 N s 303 -0.595755 14 H s
Vector 228 Occ=0.000000D+00 E= 3.436433D+00
MO Center= -8.6D-01, 3.8D-01, 7.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -4.903001 10 C s 39 4.480731 2 C s
98 3.557270 4 N px 97 -3.174188 4 N s
235 -3.009369 10 C py 40 2.681980 2 C px
313 -2.433335 15 H s 262 -2.288272 11 O s
137 -2.194276 6 C px 64 1.674080 3 C s
Vector 229 Occ=0.000000D+00 E= 3.453763D+00
MO Center= -2.3D-01, -1.7D-01, 2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.038046 1 C s 40 6.147020 2 C px
43 -4.487176 2 C s 69 -4.338583 3 C px
233 -4.099571 10 C s 98 -3.702859 4 N px
68 -3.638820 3 C s 237 3.441786 10 C s
14 3.414590 1 C s 235 -3.399164 10 C py
Vector 230 Occ=0.000000D+00 E= 3.474645D+00
MO Center= -1.3D+00, 4.6D-01, 7.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.351535 3 C s 10 -5.454125 1 C s
41 -5.184474 2 C py 43 4.604723 2 C s
40 -4.299768 2 C px 70 -3.492716 3 C py
14 -3.381565 1 C s 233 -3.336866 10 C s
11 -3.086735 1 C px 234 2.806074 10 C px
Vector 231 Occ=0.000000D+00 E= 3.507356D+00
MO Center= -1.8D+00, 6.8D-02, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.721579 1 C dxz 9 -1.485609 1 C pz
233 -1.310889 10 C s 303 -1.137694 14 H s
42 -0.958439 2 C pz 20 -0.893713 1 C dxz
41 -0.876513 2 C py 22 0.846983 1 C dyz
39 0.821066 2 C s 235 -0.814783 10 C py
Vector 232 Occ=0.000000D+00 E= 3.558696D+00
MO Center= -5.3D-01, 1.5D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.629984 4 N s 68 3.463521 3 C s
138 3.363453 6 C py 101 -2.951386 4 N s
151 -2.922888 6 C dxy 99 2.711366 4 N py
198 2.693997 8 N s 10 -2.482287 1 C s
293 2.483622 13 H s 196 2.437750 8 N py
Vector 233 Occ=0.000000D+00 E= 3.561789D+00
MO Center= -1.4D+00, 2.5D-01, 7.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.680456 14 H s 97 -2.435315 4 N s
68 2.211575 3 C s 13 2.131954 1 C pz
40 -2.120134 2 C px 10 -2.034174 1 C s
9 1.888347 1 C pz 198 1.896123 8 N s
28 -1.840126 1 C dyz 138 1.837420 6 C py
Vector 234 Occ=0.000000D+00 E= 3.569614D+00
MO Center= 9.1D-02, 5.8D-01, 4.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.544953 6 C s 233 3.737779 10 C s
14 -3.120592 1 C s 43 3.115625 2 C s
39 2.610767 2 C s 198 -2.286243 8 N s
132 -2.149410 6 C s 153 -2.085237 6 C dyy
229 -1.838753 10 C s 250 -1.643115 10 C dyy
Vector 235 Occ=0.000000D+00 E= 3.592447D+00
MO Center= -3.7D-01, -1.7D-01, 2.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.818288 10 C s 235 6.466098 10 C py
41 6.326851 2 C py 40 -5.049281 2 C px
262 4.614842 11 O s 43 -4.177020 2 C s
10 -3.938283 1 C s 165 -2.959453 7 O s
68 -2.920448 3 C s 136 2.924205 6 C s
Vector 236 Occ=0.000000D+00 E= 3.617369D+00
MO Center= -1.3D+00, 6.2D-02, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.641872 2 C s 10 4.566565 1 C s
14 4.481648 1 C s 39 -3.652416 2 C s
194 3.495162 8 N s 293 -2.713173 13 H s
11 2.656333 1 C px 40 2.664642 2 C px
237 2.622696 10 C s 262 -2.600502 11 O s
Vector 237 Occ=0.000000D+00 E= 3.618069D+00
MO Center= -1.2D+00, 2.0D-01, 4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.921413 1 C s 303 -2.788593 14 H s
194 2.370665 8 N s 39 -2.256324 2 C s
14 2.205141 1 C s 43 -2.027603 2 C s
262 -1.977274 11 O s 40 1.894068 2 C px
9 -1.873068 1 C pz 234 -1.659304 10 C px
Vector 238 Occ=0.000000D+00 E= 3.642069D+00
MO Center= 2.4D-01, 1.0D+00, -6.0D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.381476 2 C dyz 233 1.293543 10 C s
235 1.079011 10 C py 51 -1.024799 2 C dyz
262 1.014312 11 O s 198 -0.909996 8 N s
10 -0.896421 1 C s 28 -0.871589 1 C dyz
41 0.865641 2 C py 99 -0.861166 4 N py
Vector 239 Occ=0.000000D+00 E= 3.673728D+00
MO Center= -1.1D-01, 2.1D-01, 1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.149115 2 C s 233 5.470129 10 C s
68 -4.724475 3 C s 136 -4.327814 6 C s
39 4.040140 2 C s 14 -4.010259 1 C s
194 3.511990 8 N s 41 3.459933 2 C py
195 3.320508 8 N px 237 -2.937251 10 C s
Vector 240 Occ=0.000000D+00 E= 3.700582D+00
MO Center= 1.6D-02, -4.0D-02, 7.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.127322 6 C s 57 -1.640435 2 C dyz
97 -1.523441 4 N s 99 1.227298 4 N py
28 1.145727 1 C dyz 51 1.045776 2 C dyz
313 0.970964 15 H s 137 -0.961237 6 C px
101 -0.904277 4 N s 196 -0.889594 8 N py
Vector 241 Occ=0.000000D+00 E= 3.704350D+00
MO Center= 1.6D-01, 2.5D-01, 1.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.933409 6 C s 97 -5.724194 4 N s
99 4.646034 4 N py 101 -3.763245 4 N s
137 -3.505705 6 C px 68 3.242357 3 C s
313 2.679821 15 H s 70 -2.573873 3 C py
262 -2.484724 11 O s 39 -2.422810 2 C s
Vector 242 Occ=0.000000D+00 E= 3.745202D+00
MO Center= 4.0D-01, 4.6D-01, -1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.260141 4 N s 196 3.958734 8 N py
137 3.732690 6 C px 198 3.625965 8 N s
194 3.450533 8 N s 136 -3.350813 6 C s
165 -3.324414 7 O s 215 3.114838 9 H s
248 -2.393153 10 C dxy 313 2.402491 15 H s
Vector 243 Occ=0.000000D+00 E= 3.763084D+00
MO Center= -1.3D+00, 4.7D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.285952 2 C s 40 4.259049 2 C px
14 -3.581277 1 C s 165 3.340216 7 O s
39 3.257856 2 C s 98 2.993993 4 N px
10 2.635455 1 C s 70 2.566325 3 C py
313 -2.506337 15 H s 136 -2.249319 6 C s
Vector 244 Occ=0.000000D+00 E= 3.807485D+00
MO Center= -2.5D+00, 2.6D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.054654 2 C s 68 -1.315956 3 C s
233 -1.122707 10 C s 55 -0.814734 2 C dxz
40 0.732989 2 C px 288 -0.713882 12 H pz
235 -0.667224 10 C py 195 -0.631990 8 N px
70 0.617490 3 C py 307 -0.573536 14 H py
Vector 245 Occ=0.000000D+00 E= 3.813105D+00
MO Center= -3.9D-01, 4.6D-01, 5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.774284 2 C s 68 -7.448808 3 C s
233 -4.701388 10 C s 195 -3.661265 8 N px
194 3.521482 8 N s 40 3.472809 2 C px
70 3.201392 3 C py 235 -2.862032 10 C py
97 2.691640 4 N s 98 -2.188724 4 N px
Vector 246 Occ=0.000000D+00 E= 3.817317D+00
MO Center= -4.9D-01, 2.7D-01, 3.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.074159 2 C s 68 -2.356845 3 C s
55 -1.741992 2 C dxz 195 -1.125412 8 N px
70 1.102683 3 C py 233 -1.083958 10 C s
26 -0.981959 1 C dxz 41 0.934337 2 C py
86 -0.884526 3 C dyz 49 0.852849 2 C dxz
Vector 247 Occ=0.000000D+00 E= 3.841559D+00
MO Center= -9.3D-01, 1.9D-01, 7.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.027491 2 C dxy 41 3.446815 2 C py
233 -3.371584 10 C s 234 -3.224394 10 C px
198 3.187576 8 N s 64 -2.742895 3 C s
238 -2.579014 10 C px 40 2.513006 2 C px
85 -2.444866 3 C dyy 195 -2.271799 8 N px
Vector 248 Occ=0.000000D+00 E= 3.910397D+00
MO Center= 3.6D-01, -4.3D-01, -2.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.844139 8 N s 97 8.032023 4 N s
233 -7.224400 10 C s 40 6.944763 2 C px
39 6.456340 2 C s 235 -6.481555 10 C py
262 -5.631258 11 O s 68 -5.543944 3 C s
137 5.464993 6 C px 10 5.106001 1 C s
Vector 249 Occ=0.000000D+00 E= 3.923894D+00
MO Center= -1.4D+00, 1.4D+00, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.973215 8 N s 318 0.943654 15 H pz
321 -0.809452 15 H pz 97 0.727458 4 N s
80 -0.686955 3 C dyz 40 0.680520 2 C px
86 0.653448 3 C dyz 235 -0.633495 10 C py
10 0.551368 1 C s 233 -0.529796 10 C s
Vector 250 Occ=0.000000D+00 E= 3.956701D+00
MO Center= -9.5D-01, 1.3D-01, 6.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.252975 2 C s 14 2.970876 1 C s
101 2.558608 4 N s 10 2.470521 1 C s
234 -2.383254 10 C px 40 2.130984 2 C px
82 2.127823 3 C dxx 83 1.961308 3 C dxy
68 -1.847152 3 C s 262 -1.614193 11 O s
Vector 251 Occ=0.000000D+00 E= 3.973200D+00
MO Center= -3.9D-01, 2.5D-01, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.696358 6 C s 68 3.317186 3 C s
56 2.770624 2 C dyy 165 -2.581634 7 O s
53 -2.422083 2 C dxx 6 2.294374 1 C s
64 -2.145448 3 C s 153 -2.081360 6 C dyy
247 -2.024695 10 C dxx 101 -1.879274 4 N s
Vector 252 Occ=0.000000D+00 E= 3.984538D+00
MO Center= -1.4D+00, 4.7D-01, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.044047 6 C s 68 1.463115 3 C s
233 1.438518 10 C s 198 -1.261666 8 N s
56 1.049822 2 C dyy 153 -1.014876 6 C dyy
247 -1.017831 10 C dxx 6 0.940138 1 C s
97 -0.936047 4 N s 165 -0.863681 7 O s
Vector 253 Occ=0.000000D+00 E= 4.000395D+00
MO Center= -5.4D-01, 5.2D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.802059 2 C s 233 -2.540207 10 C s
14 -1.677808 1 C s 68 -1.267752 3 C s
43 1.070137 2 C s 198 0.833190 8 N s
136 -0.818739 6 C s 283 0.817950 12 H s
100 0.778153 4 N pz 140 -0.767614 6 C s
Vector 254 Occ=0.000000D+00 E= 4.005246D+00
MO Center= -1.1D+00, 5.0D-01, 9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.938364 2 C s 44 1.379059 2 C px
40 1.344059 2 C px 11 1.336590 1 C px
136 1.296301 6 C s 14 -1.219642 1 C s
53 -1.104458 2 C dxx 7 1.082440 1 C px
304 1.034600 14 H s 294 0.999464 13 H s
Vector 255 Occ=0.000000D+00 E= 4.031827D+00
MO Center= -1.5D-01, 6.7D-01, 1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.558127 10 C s 39 3.467850 2 C s
83 3.139872 3 C dxy 313 2.757344 15 H s
248 -2.710700 10 C dxy 53 2.248378 2 C dxx
43 -2.060352 2 C s 56 -1.825590 2 C dyy
85 -1.666159 3 C dyy 6 -1.651714 1 C s
Vector 256 Occ=0.000000D+00 E= 4.071001D+00
MO Center= 4.9D-01, 1.0D-01, -1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.163454 8 N pz 136 1.112332 6 C s
68 1.100364 3 C s 100 1.029048 4 N pz
193 -0.853115 8 N pz 198 -0.843705 8 N s
233 0.836925 10 C s 194 -0.750907 8 N s
97 -0.715769 4 N s 139 -0.712933 6 C pz
Vector 257 Occ=0.000000D+00 E= 4.090130D+00
MO Center= -3.8D-01, 5.8D-02, 4.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.853504 2 C s 14 4.520939 1 C s
68 -3.671932 3 C s 39 3.390387 2 C s
237 2.795261 10 C s 195 2.739543 8 N px
83 2.410171 3 C dxy 313 2.342897 15 H s
138 2.055119 6 C py 142 1.903525 6 C py
Vector 258 Occ=0.000000D+00 E= 4.107683D+00
MO Center= -2.5D+00, 5.1D-01, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.053955 1 C pz 288 0.890212 12 H pz
291 -0.886064 12 H pz 28 0.873783 1 C dyz
42 -0.619348 2 C pz 22 -0.563003 1 C dyz
9 -0.556932 1 C pz 233 -0.538587 10 C s
26 -0.523941 1 C dxz 197 -0.526105 8 N pz
Vector 259 Occ=0.000000D+00 E= 4.145676D+00
MO Center= -3.4D-01, 9.3D-02, 2.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.223406 15 H s 233 2.940391 10 C s
85 -2.802746 3 C dyy 64 -2.232541 3 C s
119 2.070630 5 H s 103 -1.812984 4 N py
101 -1.768353 4 N s 200 -1.735597 8 N py
248 1.727692 10 C dxy 196 -1.643989 8 N py
Vector 260 Occ=0.000000D+00 E= 4.168032D+00
MO Center= -2.5D+00, -1.2D-02, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.046217 2 C py 68 -3.686603 3 C s
234 -2.118295 10 C px 194 2.004540 8 N s
70 1.916640 3 C py 12 -1.894108 1 C py
39 1.821023 2 C s 14 1.561358 1 C s
40 1.503642 2 C px 262 -1.457129 11 O s
Vector 261 Occ=0.000000D+00 E= 4.183732D+00
MO Center= -1.2D+00, 6.8D-01, 9.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.731889 1 C s 97 2.475979 4 N s
54 -2.339538 2 C dxy 82 -2.336679 3 C dxx
56 2.141425 2 C dyy 195 -2.063375 8 N px
39 -1.989429 2 C s 43 -1.924905 2 C s
70 -1.857378 3 C py 229 -1.772811 10 C s
Vector 262 Occ=0.000000D+00 E= 4.237750D+00
MO Center= -2.9D-01, 1.2D-01, 3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.468054 2 C s 68 -5.856328 3 C s
233 -5.691860 10 C s 194 5.591125 8 N s
97 3.948709 4 N s 70 3.502260 3 C py
40 2.837240 2 C px 150 -2.594728 6 C dxx
195 -2.443836 8 N px 136 -2.218030 6 C s
Vector 263 Occ=0.000000D+00 E= 4.269040D+00
MO Center= 1.2D-01, 1.7D+00, 1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.284791 3 C px 41 4.311511 2 C py
97 -3.790291 4 N s 39 3.362628 2 C s
98 3.303184 4 N px 233 2.928003 10 C s
68 -2.240335 3 C s 140 -2.060402 6 C s
102 2.027760 4 N px 10 -1.813961 1 C s
Vector 264 Occ=0.000000D+00 E= 4.347287D+00
MO Center= -2.0D+00, -3.5D-02, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -5.058674 10 C s 14 4.608655 1 C s
43 -4.478501 2 C s 68 3.627255 3 C s
97 -3.237342 4 N s 54 2.886578 2 C dxy
237 2.577875 10 C s 10 2.419193 1 C s
41 -2.373089 2 C py 98 2.200031 4 N px
Vector 265 Occ=0.000000D+00 E= 4.372555D+00
MO Center= 3.2D-01, 1.1D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.240172 3 C s 39 4.033666 2 C s
43 -3.859962 2 C s 10 -2.855368 1 C s
85 2.698782 3 C dyy 35 -2.675648 2 C s
64 2.585571 3 C s 53 -2.501018 2 C dxx
194 -2.497223 8 N s 150 2.303422 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.421083D+00
MO Center= -1.2D-01, 1.2D-01, 2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.663341 10 C dxy 53 4.418865 2 C dxx
83 4.433856 3 C dxy 140 3.901943 6 C s
10 3.770872 1 C s 56 -3.652601 2 C dyy
98 2.942898 4 N px 39 2.866775 2 C s
6 -2.828362 1 C s 313 2.797589 15 H s
Vector 267 Occ=0.000000D+00 E= 4.624863D+00
MO Center= -7.0D-01, 5.4D-01, 6.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.275007 3 C s 97 -5.106704 4 N s
40 -4.080084 2 C px 313 -3.647868 15 H s
39 -3.348710 2 C s 83 -3.256856 3 C dxy
10 -3.075546 1 C s 262 2.911229 11 O s
235 2.574649 10 C py 85 2.383625 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.764012D+00
MO Center= -1.9D+00, 5.0D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.534354 3 C s 53 -3.921337 2 C dxx
313 -3.621681 15 H s 10 -3.530510 1 C s
97 -3.419999 4 N s 85 3.148436 3 C dyy
6 3.108076 1 C s 83 -2.986530 3 C dxy
194 -2.910343 8 N s 7 2.225232 1 C px
Vector 269 Occ=0.000000D+00 E= 4.929237D+00
MO Center= 9.5D-01, 3.9D-01, -4.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.253376 4 N dxz 204 1.142972 8 N dxz
113 -1.009880 4 N dxz 210 -0.906215 8 N dxz
109 -0.782163 4 N dyz 206 0.642471 8 N dyz
115 0.610977 4 N dyz 195 0.514300 8 N px
212 -0.508858 8 N dyz 97 -0.434521 4 N s
Vector 270 Occ=0.000000D+00 E= 4.981737D+00
MO Center= 7.2D-01, 3.8D-02, -2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.310829 8 N dyz 109 1.181701 4 N dyz
212 -1.019271 8 N dyz 115 -0.905619 4 N dyz
107 0.576297 4 N dxz 204 -0.558204 8 N dxz
113 -0.474342 4 N dxz 251 0.473941 10 C dyz
210 0.459989 8 N dxz 194 0.444601 8 N s
Vector 271 Occ=0.000000D+00 E= 4.991050D+00
MO Center= 1.0D+00, 1.9D-01, -5.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.096728 6 C s 97 -4.048175 4 N s
194 -2.766708 8 N s 39 -1.980792 2 C s
132 -1.738905 6 C s 165 -1.457657 7 O s
43 -1.432275 2 C s 192 1.414353 8 N py
68 1.377399 3 C s 209 1.272475 8 N dxy
Vector 272 Occ=0.000000D+00 E= 4.999749D+00
MO Center= 1.1D+00, 1.2D-01, -8.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.083725 4 N dyz 115 -0.985549 4 N dyz
164 0.888227 7 O pz 168 -0.781545 7 O pz
206 -0.748528 8 N dyz 160 -0.732428 7 O pz
212 0.725560 8 N dyz 152 0.712116 6 C dxz
261 0.570543 11 O pz 257 -0.469952 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.048653D+00
MO Center= -1.1D+00, 1.2D+00, 9.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.120762 8 N s 40 2.726293 2 C px
97 2.424506 4 N s 66 2.142138 3 C py
233 -2.142469 10 C s 136 -1.849790 6 C s
64 -1.762818 3 C s 37 1.672856 2 C py
234 -1.641898 10 C px 137 1.621004 6 C px
Vector 274 Occ=0.000000D+00 E= 5.054732D+00
MO Center= -2.0D+00, -7.1D-02, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.294207 1 C pz 22 -1.022731 1 C dyz
194 -1.009851 8 N s 303 0.873954 14 H s
20 -0.799302 1 C dxz 293 -0.782263 13 H s
40 -0.681899 2 C px 298 0.646672 13 H pz
308 0.636604 14 H pz 204 -0.590197 8 N dxz
Vector 275 Occ=0.000000D+00 E= 5.075345D+00
MO Center= 3.9D-01, -5.1D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.968922 11 O pz 107 0.888411 4 N dxz
113 -0.866103 4 N dxz 257 -0.774602 11 O pz
164 -0.757759 7 O pz 210 0.744855 8 N dxz
204 -0.712332 8 N dxz 240 -0.673069 10 C pz
265 -0.664247 11 O pz 160 0.607164 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.092247D+00
MO Center= 1.6D+00, 7.8D-02, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.832413 4 N s 194 -2.255295 8 N s
138 -2.180465 6 C py 43 1.402167 2 C s
198 -1.189832 8 N s 163 -1.059926 7 O py
167 0.997825 7 O py 101 0.924371 4 N s
64 -0.901433 3 C s 199 -0.885240 8 N px
Vector 277 Occ=0.000000D+00 E= 5.099984D+00
MO Center= 8.5D-01, -3.2D-01, -7.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.618694 4 N s 43 1.061796 2 C s
210 -1.030850 8 N dxz 204 1.002457 8 N dxz
194 -0.973064 8 N s 138 -0.749510 6 C py
154 -0.734067 6 C dyz 261 0.634505 11 O pz
113 0.619436 4 N dxz 14 -0.611307 1 C s
Vector 278 Occ=0.000000D+00 E= 5.129490D+00
MO Center= 8.4D-01, -2.4D-01, -6.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.121143 8 N dyz 206 1.041825 8 N dyz
152 -0.813187 6 C dxz 115 0.786792 4 N dyz
164 0.781742 7 O pz 113 0.737492 4 N dxz
107 -0.725307 4 N dxz 109 -0.694399 4 N dyz
261 0.695901 11 O pz 55 -0.643648 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.153056D+00
MO Center= -2.0D+00, 1.6D-01, 1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.024839 8 N s 233 -3.081973 10 C s
43 3.022172 2 C s 54 2.709657 2 C dxy
14 -2.129667 1 C s 237 -1.920109 10 C s
44 -1.827836 2 C px 8 1.527558 1 C py
39 -1.480470 2 C s 136 -1.266846 6 C s
Vector 280 Occ=0.000000D+00 E= 5.225617D+00
MO Center= -5.9D-01, -8.0D-01, 3.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.017131 8 N s 56 2.182128 2 C dyy
248 2.013162 10 C dxy 43 1.918815 2 C s
14 -1.720590 1 C s 39 -1.629955 2 C s
53 -1.580357 2 C dxx 234 -1.579244 10 C px
209 1.538453 8 N dxy 237 -1.305265 10 C s
Vector 281 Occ=0.000000D+00 E= 5.351390D+00
MO Center= 7.2D-01, 1.3D+00, -2.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.777344 1 C s 112 2.918648 4 N dxy
97 -2.739478 4 N s 43 -2.719657 2 C s
140 -2.513121 6 C s 237 1.956077 10 C s
83 1.918574 3 C dxy 136 -1.778273 6 C s
132 1.667526 6 C s 44 1.510120 2 C px
Vector 282 Occ=0.000000D+00 E= 5.422355D+00
MO Center= 5.1D-01, -6.4D-01, -1.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.429020 3 C s 194 -2.554919 8 N s
14 -2.376782 1 C s 209 2.379792 8 N dxy
40 -2.020816 2 C px 136 1.771429 6 C s
39 -1.618469 2 C s 54 1.610250 2 C dxy
101 -1.559044 4 N s 191 -1.490791 8 N px
Vector 283 Occ=0.000000D+00 E= 5.469591D+00
MO Center= 4.8D-01, 3.7D-01, -1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.883420 10 C s 14 3.299599 1 C s
97 -3.161370 4 N s 43 -2.987506 2 C s
68 2.624510 3 C s 40 -2.495326 2 C px
65 -1.890305 3 C px 208 1.800820 8 N dxx
39 -1.777403 2 C s 94 -1.771266 4 N px
Vector 284 Occ=0.000000D+00 E= 5.506035D+00
MO Center= 9.5D-01, 2.7D-01, -6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.015980 3 C s 64 -2.073385 3 C s
111 1.854187 4 N dxx 140 -1.846010 6 C s
82 -1.824370 3 C dxx 200 1.685321 8 N py
99 1.570283 4 N py 119 -1.522259 5 H s
39 -1.481648 2 C s 216 1.463400 9 H s
Vector 285 Occ=0.000000D+00 E= 5.542126D+00
MO Center= 9.3D-01, -2.4D-02, -4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.792088 4 N s 194 3.536407 8 N s
153 -3.033876 6 C dyy 233 2.645346 10 C s
132 -2.346050 6 C s 64 -2.205967 3 C s
229 -2.127768 10 C s 209 1.966847 8 N dxy
43 -1.898114 2 C s 208 1.817692 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.610750D+00
MO Center= 5.3D-01, 3.8D-02, -1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.602574 4 N s 198 3.482177 8 N s
101 -2.786496 4 N s 215 2.293918 9 H s
234 -2.287876 10 C px 54 2.202555 2 C dxy
118 -2.024024 5 H s 41 2.011482 2 C py
85 -2.002324 3 C dyy 195 -1.892029 8 N px
Vector 287 Occ=0.000000D+00 E= 5.779415D+00
MO Center= 7.2D-01, 9.6D-02, -3.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.321059 6 C dxy 41 2.985379 2 C py
68 -2.759719 3 C s 138 -2.622178 6 C py
101 2.561117 4 N s 233 2.379817 10 C s
234 -2.344864 10 C px 134 -2.147522 6 C py
112 -2.076634 4 N dxy 195 -2.027522 8 N px
Vector 288 Occ=0.000000D+00 E= 5.924786D+00
MO Center= 1.2D+00, 4.0D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.678914 4 N s 151 2.442448 6 C dxy
138 -1.903898 6 C py 83 1.810094 3 C dxy
119 -1.375793 5 H s 112 1.359990 4 N dxy
313 1.320719 15 H s 216 1.294306 9 H s
195 -1.212792 8 N px 106 -1.197501 4 N dxy
Vector 289 Occ=0.000000D+00 E= 6.050327D+00
MO Center= 8.9D-01, 2.6D-03, -3.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.418412 8 N dxy 248 2.985803 10 C dxy
83 -2.848398 3 C dxy 112 -2.827589 4 N dxy
150 2.028380 6 C dxx 153 -2.013243 6 C dyy
53 -1.900877 2 C dxx 313 -1.723701 15 H s
56 1.652226 2 C dyy 165 -1.590121 7 O s
Vector 290 Occ=0.000000D+00 E= 6.351934D+00
MO Center= 4.9D-01, -9.1D-01, -5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.375281 8 N s 150 -2.560121 6 C dxx
248 -2.557696 10 C dxy 97 2.507832 4 N s
39 2.360587 2 C s 40 2.302203 2 C px
250 -2.098422 10 C dyy 68 -1.734616 3 C s
229 -1.689706 10 C s 132 -1.659516 6 C s
Vector 291 Occ=0.000000D+00 E= 6.450053D+00
MO Center= 1.1D+00, -5.3D-01, -9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.603561 6 C px 150 2.204205 6 C dxx
97 -2.152311 4 N s 162 1.909957 7 O px
231 1.819089 10 C py 248 -1.756935 10 C dxy
43 1.619937 2 C s 230 1.444652 10 C px
179 -1.428647 7 O dxx 250 -1.414661 10 C dyy
Vector 292 Occ=0.000000D+00 E= 6.823905D+00
MO Center= 8.5D-01, -9.2D-01, -9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.364833 7 O dyz 272 -1.264662 11 O dxz
183 -0.720105 7 O dyz 278 0.665496 11 O dxz
274 0.600287 11 O dyz 154 0.391079 6 C dyz
249 -0.356277 10 C dxz 280 -0.317053 11 O dyz
197 0.218323 8 N pz 57 0.206607 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.841420D+00
MO Center= 9.4D-01, -8.6D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.397506 7 O dyz 272 1.192696 11 O dxz
183 -0.756475 7 O dyz 274 -0.664152 11 O dyz
278 -0.646472 11 O dxz 154 0.497309 6 C dyz
249 0.422214 10 C dxz 280 0.356403 11 O dyz
210 0.343520 8 N dxz 57 -0.334655 2 C dyz
Vector 294 Occ=0.000000D+00 E= 6.903936D+00
MO Center= 1.7D+00, -3.9D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.674050 2 C s 68 -1.122915 3 C s
10 -0.972003 1 C s 150 -0.967056 6 C dxx
153 0.892878 6 C dyy 165 0.896570 7 O s
176 0.855400 7 O dyy 178 -0.781898 7 O dzz
140 -0.749255 6 C s 194 0.711923 8 N s
Vector 295 Occ=0.000000D+00 E= 6.942847D+00
MO Center= 6.9D-02, -1.4D+00, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.846114 10 C dxy 10 -1.559840 1 C s
43 1.335540 2 C s 209 1.300536 8 N dxy
56 1.169933 2 C dyy 14 -1.157207 1 C s
233 0.985650 10 C s 153 -0.975300 6 C dyy
247 -0.937582 10 C dxx 41 0.886540 2 C py
Vector 296 Occ=0.000000D+00 E= 7.052736D+00
MO Center= 2.1D+00, -1.6D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.774867 7 O dxz 181 -1.286426 7 O dxz
152 -0.764303 6 C dxz 274 0.748234 11 O dyz
280 -0.541559 11 O dyz 272 0.459688 11 O dxz
168 0.443561 7 O pz 251 -0.330827 10 C dyz
278 -0.329082 11 O dxz 265 -0.217308 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.061275D+00
MO Center= -3.0D-01, -1.6D+00, -1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.628670 11 O dyz 280 -1.187597 11 O dyz
175 -0.862069 7 O dxz 272 0.802653 11 O dxz
251 -0.750221 10 C dyz 181 0.627580 7 O dxz
278 -0.589780 11 O dxz 55 0.460934 2 C dxz
265 -0.462498 11 O pz 152 0.455101 6 C dxz
Vector 298 Occ=0.000000D+00 E= 7.320293D+00
MO Center= 1.8D+00, -3.0D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.631640 6 C dxy 174 -1.732992 7 O dxy
180 1.708431 7 O dxy 194 1.495407 8 N s
250 -1.037797 10 C dyy 68 -1.008406 3 C s
165 1.008456 7 O s 14 -0.994056 1 C s
167 -0.942418 7 O py 262 0.846151 11 O s
Vector 299 Occ=0.000000D+00 E= 7.332105D+00
MO Center= 6.8D-01, -1.0D+00, -8.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.612680 11 O s 165 2.092669 7 O s
250 -2.045129 10 C dyy 151 -1.857566 6 C dxy
97 1.407851 4 N s 277 1.358390 11 O dxy
271 -1.313730 11 O dxy 14 -1.262285 1 C s
263 1.187740 11 O px 43 1.145328 2 C s
Vector 300 Occ=0.000000D+00 E= 7.348127D+00
MO Center= -2.5D-01, -1.6D+00, -2.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 3.609549 11 O s 247 -2.428289 10 C dxx
39 2.148290 2 C s 165 2.018742 7 O s
264 1.889719 11 O py 97 1.717918 4 N s
10 -1.515539 1 C s 248 -1.314252 10 C dxy
140 1.264658 6 C s 153 -1.180743 6 C dyy
Vector 301 Occ=0.000000D+00 E= 7.393823D+00
MO Center= 1.3D+00, -6.4D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.194263 7 O s 262 -5.533909 11 O s
39 4.481245 2 C s 235 -3.503653 10 C py
137 -3.034514 6 C px 166 -2.759890 7 O px
150 -2.645145 6 C dxx 68 -2.215546 3 C s
250 2.056440 10 C dyy 140 2.042292 6 C s
Vector 302 Occ=0.000000D+00 E= 8.658378D+00
MO Center= -8.2D-01, 8.4D-01, 8.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.154695 3 C s 35 4.918888 2 C s
43 -4.608096 2 C s 64 4.408121 3 C s
14 4.377500 1 C s 39 3.907968 2 C s
237 2.700354 10 C s 81 -2.265605 3 C dzz
76 -2.249347 3 C dxx 52 -2.227624 2 C dzz
Vector 303 Occ=0.000000D+00 E= 8.815666D+00
MO Center= 1.3D+00, 1.6D-01, -8.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.545047 6 C s 132 5.266735 6 C s
150 -3.029556 6 C dxx 144 -2.941221 6 C dxx
149 -2.922428 6 C dzz 147 -2.894230 6 C dyy
155 -2.745885 6 C dzz 153 -2.704837 6 C dyy
68 2.162700 3 C s 229 -1.991651 10 C s
Vector 304 Occ=0.000000D+00 E= 8.822968D+00
MO Center= -2.4D+00, 1.2D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.901401 1 C s 6 6.165812 1 C s
43 -4.811178 2 C s 14 4.120146 1 C s
21 -3.009763 1 C dyy 23 -3.019229 1 C dzz
18 -2.970443 1 C dxx 27 -2.519138 1 C dyy
29 -2.424387 1 C dzz 237 2.404212 10 C s
Vector 305 Occ=0.000000D+00 E= 8.846770D+00
MO Center= -3.4D-01, -5.3D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.619216 10 C s 229 4.851560 10 C s
136 4.363875 6 C s 43 -3.575115 2 C s
14 3.339483 1 C s 198 -2.790068 8 N s
244 -2.636065 10 C dyy 241 -2.598187 10 C dxx
246 -2.604791 10 C dzz 247 -2.446392 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.964961D+00
MO Center= -9.7D-01, 5.7D-01, 8.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.943318 2 C s 68 -6.870201 3 C s
233 -4.683924 10 C s 35 3.932992 2 C s
64 -3.392332 3 C s 10 -3.359514 1 C s
43 -3.232701 2 C s 52 -2.214150 2 C dzz
50 -2.191268 2 C dyy 47 -2.174827 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.286947D+01
MO Center= 8.7D-01, 1.3D+00, -3.6D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.659392 4 N s 93 5.911496 4 N s
110 -3.205580 4 N dzz 111 -3.167512 4 N dxx
105 -3.134565 4 N dxx 108 -3.143796 4 N dyy
114 -3.121866 4 N dyy 116 -2.900992 4 N dzz
194 2.841728 8 N s 136 -2.349342 6 C s
Vector 308 Occ=0.000000D+00 E= 1.289455D+01
MO Center= 9.0D-01, -7.8D-01, -3.3D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.237728 8 N s 190 5.831611 8 N s
207 -3.206850 8 N dzz 208 -3.194354 8 N dxx
211 -3.210012 8 N dyy 202 -3.146010 8 N dxx
205 -3.135107 8 N dyy 213 -2.963725 8 N dzz
68 -2.051979 3 C s 101 1.814996 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784229D+01
MO Center= 2.5D+00, 7.1D-02, -2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.324990 7 O s 161 7.179220 7 O s
173 -3.170294 7 O dxx 176 -3.155993 7 O dyy
178 -3.168043 7 O dzz 43 2.782907 2 C s
182 -2.749946 7 O dyy 184 -2.714302 7 O dzz
179 -2.627118 7 O dxx 258 2.343100 11 O s
Vector 310 Occ=0.000000D+00 E= 1.789660D+01
MO Center= -6.8D-01, -1.9D+00, 6.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.008948 11 O s 258 7.049457 11 O s
270 -3.162486 11 O dxx 273 -3.178021 11 O dyy
275 -3.165285 11 O dzz 276 -2.808478 11 O dxx
281 -2.813304 11 O dzz 165 -2.750041 7 O s
279 -2.711310 11 O dyy 235 2.676412 10 C py
Vector 311 Occ=0.000000D+00 E= 3.549132D+01
MO Center= -1.0D+00, 5.7D-01, 8.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.234807 2 C s 14 6.691651 1 C s
68 5.324849 3 C s 39 4.824537 2 C s
35 4.730717 2 C s 237 4.165567 10 C s
64 3.532891 3 C s 31 -3.377548 2 C s
233 3.281734 10 C s 136 3.157012 6 C s
Vector 312 Occ=0.000000D+00 E= 3.565411D+01
MO Center= -2.2D+00, 2.3D-01, 1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.786050 1 C s 39 -5.427391 2 C s
6 5.273367 1 C s 2 -4.181839 1 C s
136 -4.192972 6 C s 27 -2.855351 1 C dyy
29 -2.628990 1 C dzz 21 -2.569311 1 C dyy
23 -2.581359 1 C dzz 24 -2.572722 1 C dxx
Vector 313 Occ=0.000000D+00 E= 3.600184D+01
MO Center= -2.9D-01, -5.4D-01, 2.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.869194 10 C s 229 4.658240 10 C s
225 -4.036404 10 C s 247 -3.179189 10 C dxx
250 -3.184183 10 C dyy 68 -2.856934 3 C s
252 -2.812317 10 C dzz 246 -2.569439 10 C dzz
136 -2.507754 6 C s 241 -2.422864 10 C dxx
Vector 314 Occ=0.000000D+00 E= 3.601768D+01
MO Center= 4.7D-01, 6.0D-01, -2.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.571358 6 C s 43 -5.439906 2 C s
68 -3.804878 3 C s 132 3.820938 6 C s
14 3.507005 1 C s 128 -3.492941 6 C s
150 -2.887155 6 C dxx 153 -2.664628 6 C dyy
85 2.618727 3 C dyy 155 -2.613280 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.639858D+01
MO Center= -2.1D-01, 3.4D-01, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.490639 2 C s 233 -6.463645 10 C s
68 -6.180883 3 C s 136 -5.568264 6 C s
35 3.485450 2 C s 64 -2.908560 3 C s
43 -2.888139 2 C s 132 -2.783801 6 C s
31 -2.679798 2 C s 60 2.349334 3 C s
Vector 316 Occ=0.000000D+00 E= 5.156200D+01
MO Center= 8.8D-01, 6.0D-01, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.433708 4 N s 194 6.877538 8 N s
89 -3.659732 4 N s 93 3.380737 4 N s
136 -3.248124 6 C s 111 -3.082760 4 N dxx
68 -3.018698 3 C s 114 -3.032375 4 N dyy
233 -2.802019 10 C s 116 -2.673418 4 N dzz
Vector 317 Occ=0.000000D+00 E= 5.203731D+01
MO Center= 8.9D-01, -8.8D-02, -3.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.861085 8 N s 97 -5.006647 4 N s
186 -3.693346 8 N s 190 3.620777 8 N s
93 -3.049969 4 N s 208 -2.985202 8 N dxx
211 -2.932629 8 N dyy 89 2.712993 4 N s
213 -2.684580 8 N dzz 101 2.660045 4 N s
Vector 318 Occ=0.000000D+00 E= 6.755187D+01
MO Center= 2.5D+00, 9.4D-02, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.476577 7 O s 161 4.943263 7 O s
157 -4.187649 7 O s 43 3.152332 2 C s
156 2.604999 7 O s 182 -2.539214 7 O dyy
184 -2.505319 7 O dzz 179 -2.457730 7 O dxx
137 -2.293385 6 C px 173 -2.286278 7 O dxx
Vector 319 Occ=0.000000D+00 E= 6.780779D+01
MO Center= -7.2D-01, -1.9D+00, 9.2D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.274686 11 O s 258 4.836971 11 O s
254 -4.207735 11 O s 235 2.989087 10 C py
39 -2.752103 2 C s 165 -2.699018 7 O s
276 -2.629138 11 O dxx 281 -2.627004 11 O dzz
253 2.609574 11 O s 279 -2.556822 11 O dyy
center of mass
--------------
x = 0.10984880 y = -0.05228302 z = -0.00773927
moments of inertia (a.u.)
------------------
598.258734473195 -145.157387346789 84.759368054043
-145.157387346789 1231.337085908546 3.104844917704
84.759368054043 3.104844917704 1805.768704362260
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.670686 -0.335343 -0.335343 -0.000000
1 0 1 0 1.583584 0.791792 0.791792 -0.000000
1 0 0 1 0.098444 0.049222 0.049222 -0.000000
2 2 0 0 -46.229568 -357.978700 -357.978700 669.727832
2 1 1 0 -4.491107 -35.170457 -35.170457 65.849808
2 1 0 1 0.614200 23.371855 23.371855 -46.129510
2 0 2 0 -36.613368 -178.928556 -178.928556 321.243744
2 0 1 1 0.219471 0.568909 0.568909 -0.918347
2 0 0 2 -39.109760 -24.057556 -24.057556 9.005352
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.086709 0.416076 0.333947 0.005033 -0.002830 -0.000566
2 C -2.273379 0.545636 0.182410 -0.003957 0.010433 -0.000400
3 C -0.935453 2.691873 0.124944 0.009881 -0.004172 0.000109
4 N 1.639336 2.666287 -0.069528 -0.005130 -0.013613 -0.000698
5 H 2.628305 4.304603 -0.159970 0.001581 0.007307 -0.000150
6 C 3.044706 0.501813 -0.201204 -0.038609 -0.004475 0.004585
7 O 5.350569 0.548490 -0.440538 0.011202 0.000320 -0.002167
8 N 1.711694 -1.700681 -0.063198 -0.000986 0.001405 -0.000168
9 H 2.700077 -3.324050 -0.169098 -0.002679 0.000984 0.000442
10 C -0.863171 -1.884495 0.060466 0.039084 0.002974 -0.001061
11 O -1.951975 -3.929348 0.058161 -0.009882 -0.004855 -0.000453
12 H -5.933797 2.299774 0.465812 -0.003202 0.002130 0.000364
13 H -5.681821 -0.658762 1.998304 0.000039 0.000635 0.004381
14 H -5.856621 -0.501858 -1.353181 -0.000010 0.001095 -0.004383
15 H -1.818069 4.542501 0.202857 -0.002364 0.002663 0.000163
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 189.97 |
----------------------------------------
| WALL | 0.21 | 189.94 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -454.29173288 0.0D+00 0.02081 0.00460 0.00000 0.00000 1394.1
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 1.49248 -0.00191
2 Stretch 1 12 1.09519 0.00327
3 Stretch 1 13 1.09471 0.00318
4 Stretch 1 14 1.09500 0.00309
5 Stretch 2 3 1.33869 -0.01000
6 Stretch 2 10 1.48821 0.00746
7 Stretch 3 4 1.36647 -0.01386
8 Stretch 3 15 1.08577 0.00342
9 Stretch 4 5 1.01380 0.00707
10 Stretch 4 6 1.36742 -0.00575
11 Stretch 6 7 1.22701 0.01137
12 Stretch 6 8 1.36431 -0.01245
13 Stretch 8 9 1.00731 -0.00225
14 Stretch 8 10 1.36759 -0.02081
15 Stretch 10 11 1.22593 0.00893
16 Bend 1 2 3 124.59312 0.00125
17 Bend 1 2 10 117.56936 0.00103
18 Bend 2 1 12 111.70875 0.00148
19 Bend 2 1 13 110.73522 -0.00066
20 Bend 2 1 14 110.34755 -0.00104
21 Bend 2 3 4 121.37593 -0.00395
22 Bend 2 3 15 122.46914 0.00144
23 Bend 2 10 8 116.11732 0.00063
24 Bend 2 10 11 121.80926 -0.00424
25 Bend 3 2 10 117.83444 -0.00229
26 Bend 3 4 5 120.65087 -0.00159
27 Bend 3 4 6 123.67134 0.00072
28 Bend 4 3 15 116.14980 0.00251
29 Bend 4 6 7 121.95442 -0.00397
30 Bend 4 6 8 115.57215 0.00781
31 Bend 5 4 6 115.66740 0.00088
32 Bend 6 8 9 117.20066 0.00237
33 Bend 6 8 10 125.34215 -0.00293
34 Bend 7 6 8 122.47244 -0.00385
35 Bend 8 10 11 122.07239 0.00361
36 Bend 9 8 10 117.34388 0.00055
37 Bend 12 1 13 107.69160 -0.00080
38 Bend 12 1 14 107.66312 -0.00067
39 Bend 13 1 14 108.56918 0.00172
40 Torsion 1 2 3 4 -178.57848 0.00035
41 Torsion 1 2 3 15 0.56604 0.00004
42 Torsion 1 2 10 8 -179.65917 -0.00012
43 Torsion 1 2 10 11 0.70285 0.00017
44 Torsion 2 3 4 5 178.30111 -0.00024
45 Torsion 2 3 4 6 -0.47477 -0.00028
46 Torsion 2 10 8 6 -3.24261 0.00003
47 Torsion 2 10 8 9 -179.25073 0.00020
48 Torsion 3 2 1 12 -2.16573 -0.00004
49 Torsion 3 2 1 13 -122.19650 0.00043
50 Torsion 3 2 1 14 117.56759 -0.00061
51 Torsion 3 2 10 8 0.94991 -0.00005
52 Torsion 3 2 10 11 -178.68806 0.00024
53 Torsion 3 4 6 7 178.08309 -0.00020
54 Torsion 3 4 6 8 -1.56327 -0.00002
55 Torsion 4 3 2 10 0.76563 0.00027
56 Torsion 4 6 8 9 179.54178 0.00001
57 Torsion 4 6 8 10 3.52851 0.00025
58 Torsion 5 4 3 15 -0.89484 0.00005
59 Torsion 5 4 6 7 -0.74854 -0.00020
60 Torsion 5 4 6 8 179.60510 -0.00003
61 Torsion 6 4 3 15 -179.67073 0.00002
62 Torsion 6 8 10 11 176.39433 -0.00029
63 Torsion 7 6 8 9 -0.10256 0.00019
64 Torsion 7 6 8 10 -176.11583 0.00043
65 Torsion 9 8 10 11 0.38621 -0.00012
66 Torsion 10 2 1 12 178.48856 0.00005
67 Torsion 10 2 1 13 58.45779 0.00053
68 Torsion 10 2 1 14 -61.77812 -0.00052
69 Torsion 10 2 3 15 179.91015 -0.00003
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.56682E-06
Largest S eigenvalue : 8.35684E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.57D-06 8.36D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 1395.7
Time prior to 1st pass: 1395.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2925150339 -8.94D+02 4.87D-04 1.63D-02 1477.8
d= 0,ls=0.0,diis 2 -454.2944291051 -1.91D-03 1.56D-04 2.04D-03 1559.8
d= 0,ls=0.0,diis 3 -454.2938542872 5.75D-04 1.31D-04 7.89D-03 1641.7
d= 0,ls=0.0,diis 4 -454.2945970328 -7.43D-04 2.43D-05 1.77D-04 1723.7
d= 0,ls=0.0,diis 5 -454.2946119793 -1.49D-05 7.12D-06 1.78D-05 1805.6
d= 0,ls=0.0,diis 6 -454.2946136177 -1.64D-06 2.08D-06 7.95D-07 1887.6
d= 0,ls=0.0,diis 7 -454.2946136756 -5.79D-08 8.68D-07 2.33D-07 1969.5
Total DFT energy = -454.294613675551
One electron energy = -1488.844540178688
Coulomb energy = 655.258713685426
Exchange-Corr. energy = -60.487921342278
Nuclear repulsion energy = 439.779134159989
Numeric. integr. density = 65.999964393922
Total iterative time = 573.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911739D+01
MO Center= 2.9D+00, 2.9D-01, -2.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552683 7 O s 157 0.463301 7 O s
165 0.044029 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911488D+01
MO Center= -1.0D+00, -2.1D+00, 3.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463257 11 O s
262 0.046996 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439509D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559198 4 N s 89 0.457118 4 N s
97 0.058678 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438183D+01
MO Center= 9.0D-01, -8.9D-01, -3.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559187 8 N s 186 0.457096 8 N s
194 0.066937 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033493D+01
MO Center= 1.6D+00, 2.8D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565322 6 C s 128 0.452876 6 C s
136 0.076023 6 C s 132 0.026907 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030164D+01
MO Center= -4.8D-01, -1.0D+00, 3.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565294 10 C s 225 0.452866 10 C s
233 0.064152 10 C s 229 0.028883 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025843D+01
MO Center= -5.0D-01, 1.4D+00, 6.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565197 3 C s 60 0.452717 3 C s
68 0.056403 3 C s 64 0.032938 3 C s
Vector 8 Occ=2.000000D+00 E=-1.021053D+01
MO Center= -1.2D+00, 2.8D-01, 9.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565166 2 C s 31 0.452647 2 C s
39 0.057760 2 C s 43 -0.053546 2 C s
14 0.046595 1 C s 35 0.033596 2 C s
Vector 9 Occ=2.000000D+00 E=-1.018603D+01
MO Center= -2.7D+00, 2.2D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565212 1 C s 2 0.452810 1 C s
10 0.056949 1 C s 6 0.037681 1 C s
43 -0.035140 2 C s 14 0.033837 1 C s
Vector 10 Occ=2.000000D+00 E=-1.091656D+00
MO Center= 1.6D+00, 7.5D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.324576 7 O s 132 0.246264 6 C s
165 0.214937 7 O s 190 0.201720 8 N s
93 0.189622 4 N s 258 0.133346 11 O s
157 -0.112108 7 O s 136 0.111432 6 C s
229 0.110480 10 C s 128 -0.106873 6 C s
Vector 11 Occ=2.000000D+00 E=-1.059424D+00
MO Center= -2.0D-01, -1.3D+00, -8.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.406394 11 O s 262 0.296360 11 O s
229 0.211852 10 C s 161 -0.189912 7 O s
165 -0.150475 7 O s 254 -0.140791 11 O s
233 0.105407 10 C s 225 -0.096057 10 C s
253 -0.091418 11 O s 260 0.090516 11 O py
Vector 12 Occ=2.000000D+00 E=-9.917094D-01
MO Center= 1.1D+00, 7.1D-01, -6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.362811 4 N s 161 -0.287315 7 O s
165 -0.200065 7 O s 64 0.159413 3 C s
97 0.147524 4 N s 258 -0.123614 11 O s
133 -0.122709 6 C px 89 -0.122071 4 N s
190 0.122507 8 N s 129 -0.098724 6 C px
Vector 13 Occ=2.000000D+00 E=-9.420891D-01
MO Center= 7.2D-01, -3.7D-01, -3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.417457 8 N s 93 -0.229896 4 N s
194 0.194060 8 N s 258 -0.179695 11 O s
186 -0.142888 8 N s 97 -0.126180 4 N s
262 -0.118942 11 O s 134 -0.095780 6 C py
185 -0.093710 8 N s 230 0.089144 10 C px
Vector 14 Occ=2.000000D+00 E=-8.301771D-01
MO Center= -9.4D-01, 4.9D-01, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335226 2 C s 64 0.229829 3 C s
6 0.196040 1 C s 39 0.137249 2 C s
93 -0.137064 4 N s 14 0.136070 1 C s
43 -0.131066 2 C s 31 -0.127477 2 C s
229 0.102029 10 C s 68 0.086754 3 C s
Vector 15 Occ=2.000000D+00 E=-7.284281D-01
MO Center= -1.0D+00, 6.1D-01, 7.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.310131 1 C s 64 -0.264016 3 C s
132 0.162159 6 C s 94 0.139748 4 N px
10 0.118206 1 C s 2 -0.114441 1 C s
161 -0.101307 7 O s 68 -0.100712 3 C s
36 -0.095033 2 C px 90 0.094254 4 N px
Vector 16 Occ=2.000000D+00 E=-6.907455D-01
MO Center= -3.0D-01, 1.5D-01, 3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.205361 10 C s 6 0.200908 1 C s
35 -0.120434 2 C s 95 0.118739 4 N py
190 0.114260 8 N s 215 0.112700 9 H s
191 0.110894 8 N px 64 0.107885 3 C s
132 -0.099309 6 C s 231 -0.097569 10 C py
Vector 17 Occ=2.000000D+00 E=-6.770420D-01
MO Center= 6.0D-01, -2.3D-02, -2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.231823 6 C s 229 -0.217249 10 C s
191 0.175061 8 N px 258 0.147668 11 O s
192 0.139858 8 N py 95 -0.130770 4 N py
64 0.129171 3 C s 262 0.128581 11 O s
118 -0.120476 5 H s 187 0.116255 8 N px
Vector 18 Occ=2.000000D+00 E=-5.847978D-01
MO Center= -1.0D-01, 6.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.215741 4 N px 35 0.204415 2 C s
65 -0.182503 3 C px 90 0.146119 4 N px
6 -0.139779 1 C s 61 -0.128053 3 C px
118 0.124965 5 H s 191 0.105825 8 N px
215 0.102462 9 H s 98 0.099081 4 N px
Vector 19 Occ=2.000000D+00 E=-5.776350D-01
MO Center= -5.0D-02, 1.7D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165609 6 C py 95 -0.163390 4 N py
37 0.161395 2 C py 230 0.160924 10 C px
191 -0.137170 8 N px 64 0.114457 3 C s
130 0.114211 6 C py 91 -0.111980 4 N py
33 0.110873 2 C py 226 0.109390 10 C px
Vector 20 Occ=2.000000D+00 E=-5.345800D-01
MO Center= 4.0D-01, 3.7D-01, -5.9D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215202 8 N py 215 -0.174284 9 H s
66 0.147845 3 C py 188 0.147394 8 N py
313 0.137286 15 H s 95 0.127257 4 N py
214 -0.127827 9 H s 65 -0.112177 3 C px
118 0.112089 5 H s 312 0.109248 15 H s
Vector 21 Occ=2.000000D+00 E=-4.955494D-01
MO Center= 7.3D-01, 1.1D-01, -4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198091 6 C pz 193 0.176069 8 N pz
96 0.172878 4 N pz 197 0.143343 8 N pz
100 0.139470 4 N pz 131 0.131555 6 C pz
232 0.127594 10 C pz 164 0.121391 7 O pz
189 0.115629 8 N pz 92 0.113557 4 N pz
Vector 22 Occ=2.000000D+00 E=-4.853901D-01
MO Center= -1.5D-01, 1.2D-01, 8.3D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.180452 11 O s 262 -0.180330 11 O s
66 0.174779 3 C py 260 0.166259 11 O py
229 0.148192 10 C s 313 0.140900 15 H s
62 0.128014 3 C py 165 -0.119725 7 O s
264 0.119710 11 O py 256 0.118903 11 O py
Vector 23 Occ=2.000000D+00 E=-4.543904D-01
MO Center= 1.9D+00, 4.0D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.297682 7 O px 165 0.291025 7 O s
161 0.226943 7 O s 158 0.213830 7 O px
133 -0.204687 6 C px 166 0.194281 7 O px
129 -0.139973 6 C px 14 0.135168 1 C s
132 -0.131351 6 C s 43 -0.119517 2 C s
Vector 24 Occ=2.000000D+00 E=-4.409089D-01
MO Center= -1.1D+00, -9.9D-01, 9.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.238251 11 O s 260 0.227422 11 O py
231 -0.176256 10 C py 258 -0.170154 11 O s
256 0.162931 11 O py 259 0.146364 11 O px
264 0.146828 11 O py 8 0.128432 1 C py
227 -0.119598 10 C py 255 0.104199 11 O px
Vector 25 Occ=2.000000D+00 E=-4.393151D-01
MO Center= -1.4D+00, -7.3D-02, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219153 1 C pz 303 -0.163778 14 H s
5 0.156577 1 C pz 13 0.137608 1 C pz
293 0.134807 13 H s 135 -0.123105 6 C pz
302 -0.115993 14 H s 38 0.115326 2 C pz
164 -0.111277 7 O pz 232 0.096270 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.190939D-01
MO Center= -1.5D+00, 1.5D-01, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.246990 1 C px 36 -0.238364 2 C px
3 0.170051 1 C px 32 -0.161785 2 C px
40 -0.139153 2 C px 11 0.136979 1 C px
35 0.109322 2 C s 94 -0.103465 4 N px
43 0.093192 2 C s 230 0.092818 10 C px
Vector 27 Occ=2.000000D+00 E=-4.110962D-01
MO Center= -6.7D-01, -6.0D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.211789 11 O pz 232 0.202445 10 C pz
265 0.176301 11 O pz 96 -0.150003 4 N pz
257 0.144336 11 O pz 193 0.139739 8 N pz
9 -0.138273 1 C pz 228 0.135878 10 C pz
236 0.123081 10 C pz 100 -0.121218 4 N pz
Vector 28 Occ=2.000000D+00 E=-3.990291D-01
MO Center= -2.2D+00, 1.9D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.244277 1 C py 283 0.218120 12 H s
4 0.175531 1 C py 282 0.154666 12 H s
12 0.151455 1 C py 231 0.133275 10 C py
284 0.123224 12 H s 259 -0.109034 11 O px
37 -0.107438 2 C py 293 -0.107514 13 H s
Vector 29 Occ=2.000000D+00 E=-3.708213D-01
MO Center= 4.6D-01, 6.7D-01, -2.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.207049 4 N pz 164 -0.201323 7 O pz
67 0.195313 3 C pz 100 0.178703 4 N pz
168 -0.169120 7 O pz 71 0.140005 3 C pz
160 -0.137399 7 O pz 92 0.136149 4 N pz
63 0.129543 3 C pz 135 -0.118612 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.084354D-01
MO Center= 1.9D+00, -4.7D-02, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.359827 7 O py 167 0.323105 7 O py
159 0.249999 7 O py 151 0.148173 6 C dxy
190 0.127166 8 N s 259 -0.124464 11 O px
263 -0.111049 11 O px 260 0.105331 11 O py
264 0.089980 11 O py 255 -0.086847 11 O px
Vector 31 Occ=2.000000D+00 E=-3.009716D-01
MO Center= 8.0D-01, -9.1D-01, -6.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.299068 8 N pz 197 0.275467 8 N pz
261 -0.241362 11 O pz 164 -0.212296 7 O pz
265 -0.211546 11 O pz 189 0.197353 8 N pz
168 -0.184820 7 O pz 257 -0.164884 11 O pz
160 -0.145212 7 O pz 201 0.074056 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.803026D-01
MO Center= -2.5D-01, -1.4D+00, -9.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.326460 11 O px 263 0.305158 11 O px
255 0.227423 11 O px 163 0.177841 7 O py
167 0.166855 7 O py 260 -0.160902 11 O py
264 -0.149055 11 O py 191 0.125667 8 N px
159 0.123062 7 O py 256 -0.111416 11 O py
Vector 33 Occ=2.000000D+00 E=-2.562214D-01
MO Center= -1.9D-01, 4.9D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.242481 2 C pz 96 -0.227337 4 N pz
100 -0.228070 4 N pz 42 0.207429 2 C pz
71 0.164834 3 C pz 67 0.162164 3 C pz
164 0.161673 7 O pz 34 0.159843 2 C pz
92 -0.150975 4 N pz 168 0.148827 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.624832D-02
MO Center= -5.1D-01, 2.4D-01, 5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.594108 2 C pz 75 -0.556023 3 C pz
71 -0.407147 3 C pz 236 0.280234 10 C pz
67 -0.263955 3 C pz 42 0.249383 2 C pz
104 0.218236 4 N pz 232 0.205729 10 C pz
17 -0.197265 1 C pz 265 -0.184990 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.426209D-02
MO Center= -2.6D-02, 2.9D+00, 2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -2.397182 15 H s 14 2.308492 1 C s
237 1.702194 10 C s 74 1.516654 3 C py
43 -1.331656 2 C s 120 -1.054638 5 H s
44 0.889946 2 C px 72 0.622531 3 C s
239 0.619741 10 C py 73 -0.543385 3 C px
Vector 36 Occ=0.000000D+00 E=-6.375893D-03
MO Center= 8.7D-01, 1.6D-02, -7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.612437 2 C pz 139 0.527972 6 C pz
135 0.331379 6 C pz 14 -0.322966 1 C s
75 -0.316822 3 C pz 240 -0.313021 10 C pz
236 -0.308332 10 C pz 43 0.284254 2 C s
168 -0.249375 7 O pz 131 0.218578 6 C pz
Vector 37 Occ=0.000000D+00 E=-3.163714D-03
MO Center= -2.4D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.415497 1 C s 43 -4.867450 2 C s
237 2.837581 10 C s 285 -1.603020 12 H s
295 -1.204415 13 H s 305 -1.203645 14 H s
120 1.169103 5 H s 72 -1.023242 3 C s
239 0.932456 10 C py 10 0.800264 1 C s
Vector 38 Occ=0.000000D+00 E= 4.328880D-03
MO Center= 6.0D-01, -7.5D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.888425 2 C s 217 -1.657214 9 H s
315 1.643982 15 H s 101 1.477798 4 N s
140 -1.357591 6 C s 14 -1.301775 1 C s
44 -1.287457 2 C px 237 -1.185227 10 C s
285 1.072117 12 H s 238 0.852823 10 C px
Vector 39 Occ=0.000000D+00 E= 2.549978D-02
MO Center= -3.3D-01, 3.4D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.727198 2 C s 14 3.708155 1 C s
315 3.247240 15 H s 217 1.976282 9 H s
120 -1.870743 5 H s 72 -1.696067 3 C s
305 -1.687327 14 H s 74 -1.615906 3 C py
295 -1.291230 13 H s 198 1.197601 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830936D-02
MO Center= -1.6D+00, 2.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.049791 13 H s 305 -1.860400 14 H s
75 1.110813 3 C pz 46 -0.951336 2 C pz
43 0.547669 2 C s 143 0.547095 6 C pz
240 0.528715 10 C pz 315 -0.437684 15 H s
104 -0.425007 4 N pz 14 -0.393383 1 C s
Vector 41 Occ=0.000000D+00 E= 3.728358D-02
MO Center= -1.2D+00, 7.9D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.844156 1 C s 43 -10.216370 2 C s
237 5.467948 10 C s 315 3.148984 15 H s
285 -3.097857 12 H s 44 2.998563 2 C px
45 2.444452 2 C py 15 2.429712 1 C px
72 -2.086241 3 C s 101 -2.072036 4 N s
Vector 42 Occ=0.000000D+00 E= 4.658996D-02
MO Center= -7.5D-01, 3.6D-01, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.652399 1 C s 43 -4.428990 2 C s
285 4.046236 12 H s 237 3.567261 10 C s
315 -2.395845 15 H s 44 2.363426 2 C px
15 1.854865 1 C px 198 -1.861759 8 N s
295 -1.796704 13 H s 239 1.539912 10 C py
Vector 43 Occ=0.000000D+00 E= 5.329109D-02
MO Center= -1.2D+00, 1.9D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.264020 14 H s 295 3.035575 13 H s
17 -1.741178 1 C pz 46 1.722278 2 C pz
75 -1.316845 3 C pz 143 -1.007754 6 C pz
240 -1.004044 10 C pz 14 0.735322 1 C s
201 0.582100 8 N pz 43 -0.432601 2 C s
Vector 44 Occ=0.000000D+00 E= 6.802598D-02
MO Center= -4.7D-01, 2.9D-01, -9.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.554786 1 C pz 295 -1.370109 13 H s
75 1.291066 3 C pz 305 1.143230 14 H s
143 -0.945917 6 C pz 240 -0.833586 10 C pz
46 -0.821567 2 C pz 43 0.516422 2 C s
294 -0.364809 13 H s 239 -0.354436 10 C py
Vector 45 Occ=0.000000D+00 E= 7.219110D-02
MO Center= 5.2D-01, 2.2D-01, 1.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.611833 15 H s 43 5.469707 2 C s
285 4.084186 12 H s 72 3.065672 3 C s
74 3.015731 3 C py 141 -2.780492 6 C px
101 -2.688183 4 N s 14 -2.430482 1 C s
44 -1.603554 2 C px 198 -1.537306 8 N s
Vector 46 Occ=0.000000D+00 E= 7.409283D-02
MO Center= -5.7D-01, 8.0D-01, 6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.159080 2 C s 14 -17.496435 1 C s
237 -9.346593 10 C s 44 -7.766383 2 C px
72 6.075189 3 C s 15 -4.736091 1 C px
45 -3.374677 2 C py 101 -3.130266 4 N s
140 3.044688 6 C s 73 3.027543 3 C px
Vector 47 Occ=0.000000D+00 E= 8.249704D-02
MO Center= -1.1D+00, 7.8D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.986159 1 C s 43 -15.472863 2 C s
237 9.434120 10 C s 315 -7.334511 15 H s
44 7.057091 2 C px 74 6.858324 3 C py
140 -5.473212 6 C s 15 5.357953 1 C px
239 5.326128 10 C py 45 2.405330 2 C py
Vector 48 Occ=0.000000D+00 E= 9.337864D-02
MO Center= -5.3D-01, 2.0D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.636052 6 C s 315 -5.228180 15 H s
74 4.827789 3 C py 73 -2.992636 3 C px
120 -2.844335 5 H s 101 -2.411755 4 N s
72 2.219000 3 C s 237 2.210740 10 C s
238 -1.940287 10 C px 44 1.895665 2 C px
Vector 49 Occ=0.000000D+00 E= 9.769955D-02
MO Center= -7.6D-01, 2.8D-01, -5.3D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.876450 1 C pz 46 -1.056935 2 C pz
140 1.044609 6 C s 294 -1.023622 13 H s
295 -0.990533 13 H s 304 0.945584 14 H s
73 -0.823298 3 C px 305 0.609022 14 H s
236 -0.444996 10 C pz 315 -0.440693 15 H s
Vector 50 Occ=0.000000D+00 E= 1.084162D-01
MO Center= 5.6D-02, -4.2D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.815726 8 N s 101 -6.955253 4 N s
73 6.891780 3 C px 140 -5.110530 6 C s
43 5.072634 2 C s 237 -5.053052 10 C s
14 -4.755729 1 C s 120 -4.100931 5 H s
45 4.056669 2 C py 217 3.183230 9 H s
Vector 51 Occ=0.000000D+00 E= 1.126792D-01
MO Center= 8.5D-02, -5.0D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.891499 14 H s 240 2.633079 10 C pz
295 -2.645025 13 H s 143 -1.695101 6 C pz
17 1.681808 1 C pz 46 -1.543298 2 C pz
14 -1.274204 1 C s 43 1.261946 2 C s
75 0.945960 3 C pz 238 0.844791 10 C px
Vector 52 Occ=0.000000D+00 E= 1.140579D-01
MO Center= -1.9D+00, 1.9D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.607575 1 C s 43 -9.240059 2 C s
238 -6.385075 10 C px 237 4.200486 10 C s
285 -3.966452 12 H s 198 3.742000 8 N s
217 3.760129 9 H s 45 3.685924 2 C py
295 -2.692725 13 H s 305 -2.469150 14 H s
Vector 53 Occ=0.000000D+00 E= 1.197513D-01
MO Center= 2.8D-01, 3.6D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.859709 1 C s 140 -7.341092 6 C s
73 5.923973 3 C px 237 4.870515 10 C s
142 -4.284734 6 C py 141 4.188592 6 C px
74 3.486995 3 C py 315 -2.759735 15 H s
72 2.702681 3 C s 266 -2.136097 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222016D-01
MO Center= -1.1D+00, 5.6D-01, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.572200 1 C pz 295 -4.471079 13 H s
43 -4.167750 2 C s 305 4.026397 14 H s
14 2.427114 1 C s 45 1.618300 2 C py
46 -1.489922 2 C pz 238 -1.410030 10 C px
44 1.386106 2 C px 143 1.151330 6 C pz
Vector 55 Occ=0.000000D+00 E= 1.269682D-01
MO Center= -3.5D-01, -4.1D-01, 7.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.650683 2 C s 14 -13.338622 1 C s
45 -9.497036 2 C py 238 9.485495 10 C px
44 -7.163361 2 C px 142 5.425407 6 C py
72 4.637077 3 C s 15 -4.201992 1 C px
237 -4.103176 10 C s 285 -3.743222 12 H s
Vector 56 Occ=0.000000D+00 E= 1.333068D-01
MO Center= 1.6D-01, -2.3D-01, -3.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.032811 1 C s 140 -7.893837 6 C s
73 4.526183 3 C px 141 4.515588 6 C px
237 4.333068 10 C s 315 4.232456 15 H s
120 -3.547819 5 H s 238 3.293739 10 C px
16 -3.150319 1 C py 295 -3.004061 13 H s
Vector 57 Occ=0.000000D+00 E= 1.415463D-01
MO Center= 3.1D-02, 8.9D-01, -3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.115906 2 C s 14 -11.000907 1 C s
315 -8.703623 15 H s 72 8.619741 3 C s
74 5.386300 3 C py 103 -5.179650 4 N py
217 -4.124813 9 H s 68 -3.868224 3 C s
142 -3.793541 6 C py 237 -3.705426 10 C s
Vector 58 Occ=0.000000D+00 E= 1.441784D-01
MO Center= -9.7D-01, -8.9D-03, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.647895 2 C pz 240 -3.494085 10 C pz
75 -3.201304 3 C pz 17 -2.524450 1 C pz
43 -1.929629 2 C s 14 1.631582 1 C s
315 1.367718 15 H s 74 -0.990990 3 C py
44 0.955021 2 C px 72 -0.929394 3 C s
Vector 59 Occ=0.000000D+00 E= 1.534027D-01
MO Center= -1.4D+00, 4.3D-01, 9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.617841 2 C s 14 -10.552735 1 C s
140 -7.883155 6 C s 285 6.719473 12 H s
16 -4.774210 1 C py 73 -4.721370 3 C px
72 4.222039 3 C s 315 -4.037718 15 H s
101 3.123489 4 N s 237 -2.853920 10 C s
Vector 60 Occ=0.000000D+00 E= 1.614814D-01
MO Center= -9.8D-01, 8.0D-01, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.936693 12 H s 43 6.614504 2 C s
315 6.304098 15 H s 74 -6.126149 3 C py
140 -5.944110 6 C s 14 -5.051231 1 C s
15 -4.743462 1 C px 101 3.961975 4 N s
142 -3.970936 6 C py 102 3.533318 4 N px
Vector 61 Occ=0.000000D+00 E= 1.723364D-01
MO Center= -7.2D-01, -1.8D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.591530 2 C s 14 -20.492461 1 C s
237 -11.200509 10 C s 44 -10.279226 2 C px
239 -6.767705 10 C py 15 -5.645316 1 C px
142 -5.530597 6 C py 72 5.396489 3 C s
140 5.423159 6 C s 74 -4.174360 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738436D-01
MO Center= -1.3D+00, 1.1D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.416077 2 C s 14 -6.809858 1 C s
305 -5.163627 14 H s 295 4.613617 13 H s
44 -3.990700 2 C px 237 -3.917178 10 C s
17 -3.832698 1 C pz 239 -2.490845 10 C py
142 -2.034591 6 C py 104 -2.004201 4 N pz
Vector 63 Occ=0.000000D+00 E= 1.812215D-01
MO Center= -5.5D-01, -1.0D-01, 5.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.242989 1 C s 43 -14.922245 2 C s
238 8.424920 10 C px 45 7.893436 2 C py
237 7.497574 10 C s 15 6.999034 1 C px
198 -6.792635 8 N s 16 -5.522724 1 C py
285 4.667645 12 H s 44 4.393074 2 C px
Vector 64 Occ=0.000000D+00 E= 1.944874D-01
MO Center= -4.7D-01, 3.1D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.916505 2 C s 14 -33.422082 1 C s
237 -19.553644 10 C s 44 -18.724591 2 C px
238 7.691839 10 C px 15 -6.972550 1 C px
45 -6.758513 2 C py 239 -6.399991 10 C py
72 6.092481 3 C s 101 5.949804 4 N s
Vector 65 Occ=0.000000D+00 E= 1.984113D-01
MO Center= 4.2D-01, 4.0D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.928922 4 N s 198 7.484190 8 N s
140 -7.164005 6 C s 14 -5.287094 1 C s
74 4.875775 3 C py 136 -4.852621 6 C s
73 -4.488835 3 C px 315 -4.198150 15 H s
43 3.565596 2 C s 39 2.847377 2 C s
Vector 66 Occ=0.000000D+00 E= 2.004807D-01
MO Center= -1.2D+00, 1.3D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.329053 2 C s 14 -3.889411 1 C s
44 -2.888386 2 C px 237 -2.569853 10 C s
304 -2.232242 14 H s 294 2.179225 13 H s
75 2.010808 3 C pz 240 -1.786420 10 C pz
101 1.616106 4 N s 104 -1.523960 4 N pz
Vector 67 Occ=0.000000D+00 E= 2.057763D-01
MO Center= -1.2D+00, 4.4D-02, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.830529 1 C s 43 -67.461188 2 C s
237 36.193838 10 C s 44 27.859070 2 C px
15 15.499496 1 C px 140 -15.091567 6 C s
45 14.822528 2 C py 72 -12.684847 3 C s
199 5.990727 8 N px 239 6.005538 10 C py
Vector 68 Occ=0.000000D+00 E= 2.123976D-01
MO Center= 2.0D-01, 2.3D-01, 5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.948707 2 C s 140 -9.402774 6 C s
238 9.247157 10 C px 72 8.677631 3 C s
73 7.600600 3 C px 14 -5.210624 1 C s
44 -5.151790 2 C px 102 4.558894 4 N px
74 4.286217 3 C py 285 4.250600 12 H s
Vector 69 Occ=0.000000D+00 E= 2.129740D-01
MO Center= 4.9D-01, 8.1D-02, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.673558 1 C s 140 -9.199595 6 C s
238 6.902307 10 C px 73 6.069401 3 C px
237 5.167940 10 C s 198 -4.086927 8 N s
72 4.019392 3 C s 15 3.938136 1 C px
74 3.753621 3 C py 285 3.441220 12 H s
Vector 70 Occ=0.000000D+00 E= 2.340405D-01
MO Center= 3.7D-02, 7.3D-01, 6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.656818 1 C s 43 -20.713947 2 C s
140 -17.661007 6 C s 73 8.503051 3 C px
45 7.161781 2 C py 237 6.686309 10 C s
15 6.594229 1 C px 44 6.331228 2 C px
72 -6.124669 3 C s 198 6.036265 8 N s
Vector 71 Occ=0.000000D+00 E= 2.421102D-01
MO Center= -3.6D-01, 7.4D-02, 5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.248579 1 C s 43 -20.443763 2 C s
73 10.256411 3 C px 45 9.159777 2 C py
237 7.549621 10 C s 140 -6.992430 6 C s
101 -6.701947 4 N s 15 5.905735 1 C px
44 5.906554 2 C px 200 -4.834442 8 N py
Vector 72 Occ=0.000000D+00 E= 2.448447D-01
MO Center= 6.2D-02, -2.0D-02, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.275946 2 C s 14 -9.123085 1 C s
74 -6.819828 3 C py 101 -6.655516 4 N s
315 5.896329 15 H s 44 -5.743917 2 C px
238 5.589591 10 C px 237 -5.045623 10 C s
103 4.413801 4 N py 200 4.300564 8 N py
Vector 73 Occ=0.000000D+00 E= 2.602939D-01
MO Center= -1.3D-01, 2.9D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.523637 2 C s 14 -12.569644 1 C s
140 -8.805853 6 C s 238 7.186141 10 C px
237 -6.265269 10 C s 198 -6.104449 8 N s
74 -5.243103 3 C py 285 4.303056 12 H s
44 -4.208974 2 C px 239 -3.942432 10 C py
Vector 74 Occ=0.000000D+00 E= 2.630711D-01
MO Center= 1.5D+00, -4.0D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.222986 2 C s 14 -6.039337 1 C s
237 -3.012907 10 C s 44 -2.978989 2 C px
46 -2.119643 2 C pz 45 -2.020611 2 C py
240 1.915144 10 C pz 172 -1.875991 7 O pz
143 1.839208 6 C pz 72 1.607086 3 C s
Vector 75 Occ=0.000000D+00 E= 2.716367D-01
MO Center= 6.6D-01, -2.2D-01, -5.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.865524 2 C s 14 -13.240455 1 C s
44 -11.216888 2 C px 198 9.801835 8 N s
237 -9.762872 10 C s 238 6.884588 10 C px
45 -6.586290 2 C py 101 -6.196092 4 N s
140 -5.865595 6 C s 73 5.150330 3 C px
Vector 76 Occ=0.000000D+00 E= 2.880479D-01
MO Center= 8.9D-01, 7.0D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.052985 4 N s 198 -9.350229 8 N s
238 6.664142 10 C px 74 -6.432622 3 C py
72 -6.141008 3 C s 315 5.550787 15 H s
43 -5.264627 2 C s 73 -4.975698 3 C px
14 3.981355 1 C s 103 3.711399 4 N py
Vector 77 Occ=0.000000D+00 E= 2.976284D-01
MO Center= 4.8D-01, 8.1D-01, 6.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.144340 8 N s 74 -13.011610 3 C py
315 10.872296 15 H s 14 -10.269144 1 C s
103 8.610830 4 N py 237 -8.330580 10 C s
238 -6.301252 10 C px 119 -4.397551 5 H s
142 4.414862 6 C py 216 -4.395575 9 H s
Vector 78 Occ=0.000000D+00 E= 3.024475D-01
MO Center= -4.7D-01, -6.7D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.919294 1 C s 238 8.931997 10 C px
198 -6.650518 8 N s 216 5.425212 9 H s
44 -5.132326 2 C px 200 5.024961 8 N py
74 4.973832 3 C py 199 -4.748699 8 N px
15 4.464501 1 C px 237 4.474049 10 C s
Vector 79 Occ=0.000000D+00 E= 3.040860D-01
MO Center= -2.3D-01, -1.4D+00, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.580700 3 C px 140 -9.182142 6 C s
45 8.383926 2 C py 101 -8.215629 4 N s
14 8.073424 1 C s 233 -6.457667 10 C s
239 -6.285429 10 C py 198 6.140126 8 N s
136 -5.313233 6 C s 141 5.055539 6 C px
Vector 80 Occ=0.000000D+00 E= 3.177733D-01
MO Center= 7.4D-02, -1.0D+00, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 4.489219 10 C pz 101 3.650388 4 N s
44 -3.527488 2 C px 10 3.075088 1 C s
46 -2.997759 2 C pz 140 2.402187 6 C s
269 -2.344189 11 O pz 143 -2.161058 6 C pz
43 1.905216 2 C s 15 -1.858783 1 C px
Vector 81 Occ=0.000000D+00 E= 3.189634D-01
MO Center= -2.2D-01, 6.0D-02, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.273339 2 C px 43 -9.252865 2 C s
101 -7.151775 4 N s 140 -6.381081 6 C s
14 6.193775 1 C s 10 -5.575436 1 C s
103 -5.017304 4 N py 119 4.730487 5 H s
15 4.648925 1 C px 237 4.455731 10 C s
Vector 82 Occ=0.000000D+00 E= 3.291932D-01
MO Center= 2.9D-01, 1.5D-01, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.556367 1 C s 43 -15.502973 2 C s
237 9.385783 10 C s 142 8.243542 6 C py
199 6.555658 8 N px 102 -5.433008 4 N px
72 -5.066502 3 C s 39 -4.172633 2 C s
103 -4.159722 4 N py 119 3.666488 5 H s
Vector 83 Occ=0.000000D+00 E= 3.417038D-01
MO Center= 1.1D+00, -1.0D-01, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.082101 1 C s 140 -26.250703 6 C s
43 -23.237584 2 C s 237 20.042871 10 C s
44 19.176646 2 C px 141 11.112039 6 C px
15 6.521855 1 C px 45 6.118207 2 C py
39 -4.400898 2 C s 199 4.235637 8 N px
Vector 84 Occ=0.000000D+00 E= 3.568433D-01
MO Center= 3.8D-01, 2.6D-02, -6.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.744111 2 C s 14 -12.859428 1 C s
238 11.642315 10 C px 72 7.454104 3 C s
140 -6.431483 6 C s 102 5.972242 4 N px
200 5.901284 8 N py 74 5.285241 3 C py
169 -5.175890 7 O s 45 -4.538678 2 C py
Vector 85 Occ=0.000000D+00 E= 3.650460D-01
MO Center= -6.4D-01, -4.9D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.100996 1 C s 266 -7.856346 11 O s
74 7.570680 3 C py 200 -6.426813 8 N py
198 5.927929 8 N s 237 5.846014 10 C s
142 4.997883 6 C py 216 -4.917072 9 H s
239 4.847909 10 C py 103 -4.719873 4 N py
Vector 86 Occ=0.000000D+00 E= 3.699887D-01
MO Center= 1.9D-01, -3.9D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.637399 2 C s 14 -14.508298 1 C s
103 -9.769018 4 N py 44 -8.595152 2 C px
200 -8.446425 8 N py 237 -8.366527 10 C s
45 -7.328464 2 C py 238 6.565742 10 C px
72 6.416886 3 C s 101 5.276519 4 N s
Vector 87 Occ=0.000000D+00 E= 3.958827D-01
MO Center= 3.0D-01, -2.1D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.627147 2 C s 74 -6.968634 3 C py
169 -6.178007 7 O s 73 5.629141 3 C px
315 5.547541 15 H s 44 -5.187021 2 C px
239 -5.151570 10 C py 266 -4.377121 11 O s
198 3.971532 8 N s 39 -3.899682 2 C s
Vector 88 Occ=0.000000D+00 E= 4.200204D-01
MO Center= 2.9D-01, -4.1D-01, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.661036 2 C s 14 -35.077616 1 C s
237 -17.884635 10 C s 44 -16.333140 2 C px
169 -10.720365 7 O s 72 9.907307 3 C s
15 -7.594338 1 C px 140 7.395539 6 C s
45 -7.341496 2 C py 266 5.937000 11 O s
Vector 89 Occ=0.000000D+00 E= 4.248569D-01
MO Center= -1.9D+00, 4.8D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.658620 1 C s 43 -4.966866 2 C s
17 -3.309546 1 C pz 237 2.825348 10 C s
44 2.252819 2 C px 140 -2.117176 6 C s
305 -2.099671 14 H s 295 2.010468 13 H s
304 -1.875493 14 H s 294 1.805126 13 H s
Vector 90 Occ=0.000000D+00 E= 4.474901D-01
MO Center= -7.4D-01, 4.8D-01, 7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.348993 2 C s 14 -17.186860 1 C s
237 -8.942085 10 C s 233 8.637693 10 C s
44 -7.762209 2 C px 68 -7.740802 3 C s
72 7.634244 3 C s 101 6.836630 4 N s
266 -5.109292 11 O s 239 -4.403604 10 C py
Vector 91 Occ=0.000000D+00 E= 4.521844D-01
MO Center= -1.1D+00, -1.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 49.461697 1 C s 43 -44.300717 2 C s
237 24.222620 10 C s 44 17.757518 2 C px
140 -12.178358 6 C s 45 11.126931 2 C py
15 10.460417 1 C px 39 9.755271 2 C s
68 -9.136101 3 C s 198 -7.412900 8 N s
Vector 92 Occ=0.000000D+00 E= 4.606807D-01
MO Center= 3.8D-01, 1.7D-01, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.799602 3 C s 199 7.896315 8 N px
233 7.374726 10 C s 14 5.847765 1 C s
140 -4.828931 6 C s 10 -4.544631 1 C s
73 4.374945 3 C px 102 4.392687 4 N px
266 4.130983 11 O s 238 3.846536 10 C px
Vector 93 Occ=0.000000D+00 E= 4.723597D-01
MO Center= -8.5D-01, 4.2D-01, 6.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.740486 2 C s 14 -6.822170 1 C s
44 -4.106423 2 C px 237 -4.115552 10 C s
136 -3.620203 6 C s 68 3.478527 3 C s
198 2.716120 8 N s 45 -2.474820 2 C py
10 -2.390831 1 C s 17 -1.776056 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.882799D-01
MO Center= -2.0D+00, -6.6D-03, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.362679 1 C s 43 -13.488255 2 C s
238 -6.919789 10 C px 136 -6.514082 6 C s
237 6.261923 10 C s 266 -5.797883 11 O s
233 4.889977 10 C s 44 4.680447 2 C px
16 4.515668 1 C py 285 -4.257941 12 H s
Vector 95 Occ=0.000000D+00 E= 5.069070D-01
MO Center= -6.5D-01, 2.2D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.093691 2 C s 43 5.387151 2 C s
140 -3.941400 6 C s 102 3.627963 4 N px
238 3.383068 10 C px 69 3.351735 3 C px
73 3.234163 3 C px 136 3.056013 6 C s
101 -2.888265 4 N s 41 2.712533 2 C py
Vector 96 Occ=0.000000D+00 E= 5.174713D-01
MO Center= -1.6D+00, 1.9D-01, -6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.048383 2 C s 14 -6.363341 1 C s
44 -4.544577 2 C px 237 -3.947170 10 C s
46 -2.897877 2 C pz 136 -2.736082 6 C s
140 -2.712261 6 C s 233 -2.555561 10 C s
238 2.423810 10 C px 17 2.340418 1 C pz
Vector 97 Occ=0.000000D+00 E= 5.241429D-01
MO Center= -1.1D+00, 1.1D+00, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.570078 2 C s 14 -3.648903 1 C s
237 -1.818218 10 C s 44 -1.806674 2 C px
71 1.716751 3 C pz 304 1.593700 14 H s
294 -1.493735 13 H s 45 -1.375744 2 C py
101 1.278774 4 N s 238 1.240724 10 C px
Vector 98 Occ=0.000000D+00 E= 5.301240D-01
MO Center= -4.6D-01, 2.7D-01, 1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.471590 2 C s 14 -18.704997 1 C s
44 -10.514200 2 C px 237 -9.533024 10 C s
136 -8.094382 6 C s 45 -7.786262 2 C py
101 7.487800 4 N s 68 -6.684057 3 C s
200 5.954909 8 N py 238 5.237241 10 C px
Vector 99 Occ=0.000000D+00 E= 5.363576D-01
MO Center= -5.2D-01, 6.6D-01, 9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.998386 10 C s 73 -8.460302 3 C px
198 -8.215220 8 N s 140 8.093632 6 C s
101 7.207886 4 N s 136 7.114248 6 C s
68 -6.588684 3 C s 103 4.539539 4 N py
314 -4.461595 15 H s 45 -3.957441 2 C py
Vector 100 Occ=0.000000D+00 E= 5.566918D-01
MO Center= -2.2D+00, 8.1D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.881658 2 C s 10 -18.929638 1 C s
14 -18.299486 1 C s 237 -11.068993 10 C s
44 -7.715138 2 C px 72 6.149155 3 C s
101 -6.059466 4 N s 6 5.913035 1 C s
239 -5.074421 10 C py 68 4.972720 3 C s
Vector 101 Occ=0.000000D+00 E= 5.631664D-01
MO Center= -2.0D-01, -8.0D-02, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.491893 2 C s 101 -9.980430 4 N s
14 -9.394248 1 C s 198 -8.158221 8 N s
44 -7.854653 2 C px 238 6.966903 10 C px
68 6.457143 3 C s 72 5.517989 3 C s
119 5.085401 5 H s 233 5.025250 10 C s
Vector 102 Occ=0.000000D+00 E= 5.748535D-01
MO Center= -1.4D+00, -3.3D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.880109 2 C s 13 2.602284 1 C pz
14 -2.429426 1 C s 44 -2.385754 2 C px
101 -2.377685 4 N s 305 -2.308886 14 H s
294 -2.198672 13 H s 198 -2.142292 8 N s
295 2.023078 13 H s 68 1.889120 3 C s
Vector 103 Occ=0.000000D+00 E= 5.858604D-01
MO Center= -1.6D-02, -7.3D-02, -9.9D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.844860 2 C s 14 -4.665617 1 C s
44 -3.600573 2 C px 198 -2.825176 8 N s
39 -2.757677 2 C s 237 -2.706092 10 C s
238 2.583201 10 C px 72 2.285541 3 C s
233 2.219019 10 C s 200 1.950844 8 N py
Vector 104 Occ=0.000000D+00 E= 5.925040D-01
MO Center= -1.3D+00, -1.5D-01, 4.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.793799 10 C s 198 -8.177356 8 N s
39 -7.199816 2 C s 136 3.739620 6 C s
12 3.359222 1 C py 229 -2.761514 10 C s
238 2.710334 10 C px 140 2.680030 6 C s
194 -2.553556 8 N s 101 -2.415790 4 N s
Vector 105 Occ=0.000000D+00 E= 5.997427D-01
MO Center= -7.4D-01, 1.7D+00, 7.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.914554 3 C s 74 10.605618 3 C py
101 -8.209181 4 N s 237 7.341144 10 C s
140 7.267305 6 C s 314 -7.006839 15 H s
315 -6.387772 15 H s 14 6.067681 1 C s
43 -5.714073 2 C s 136 5.068495 6 C s
Vector 106 Occ=0.000000D+00 E= 6.094790D-01
MO Center= 7.8D-02, 2.6D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.550040 2 C s 136 -4.818785 6 C s
14 -4.431981 1 C s 237 -2.714025 10 C s
74 2.560038 3 C py 103 -2.236125 4 N py
101 2.220049 4 N s 39 2.155330 2 C s
44 -1.961337 2 C px 315 -1.958915 15 H s
Vector 107 Occ=0.000000D+00 E= 6.148207D-01
MO Center= -2.7D-01, 7.7D-02, 9.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.561641 6 C s 43 -14.753107 2 C s
14 14.082446 1 C s 39 -8.864495 2 C s
198 -7.998562 8 N s 237 8.030923 10 C s
10 6.643883 1 C s 45 6.346823 2 C py
101 -5.411867 4 N s 68 5.311103 3 C s
Vector 108 Occ=0.000000D+00 E= 6.231679D-01
MO Center= -8.2D-01, 3.1D-01, -5.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.628231 2 C s 14 3.311168 1 C s
237 1.996397 10 C s 46 1.945379 2 C pz
42 -1.917177 2 C pz 199 1.441743 8 N px
44 1.418514 2 C px 103 1.388035 4 N py
72 -1.272266 3 C s 101 -1.255912 4 N s
Vector 109 Occ=0.000000D+00 E= 6.338403D-01
MO Center= 8.1D-01, 4.6D-01, 6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.733823 2 C s 14 -12.565485 1 C s
136 -8.726097 6 C s 199 -8.166761 8 N px
237 -7.672458 10 C s 102 7.258765 4 N px
142 -6.839334 6 C py 72 6.551576 3 C s
44 -6.412424 2 C px 101 5.374785 4 N s
Vector 110 Occ=0.000000D+00 E= 6.406199D-01
MO Center= 6.4D-01, 2.2D-01, -7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 18.723096 6 C s 10 -10.120406 1 C s
39 10.099093 2 C s 14 -8.965138 1 C s
140 7.737361 6 C s 169 -5.578647 7 O s
132 -5.437646 6 C s 238 -3.998535 10 C px
304 3.509627 14 H s 294 3.467831 13 H s
Vector 111 Occ=0.000000D+00 E= 6.559560D-01
MO Center= 1.7D-01, 1.8D-01, -2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.376629 10 C s 43 13.682446 2 C s
68 8.596469 3 C s 101 -7.596683 4 N s
238 7.008980 10 C px 72 5.157186 3 C s
14 -4.643184 1 C s 198 -4.503031 8 N s
44 -4.439129 2 C px 229 -4.399069 10 C s
Vector 112 Occ=0.000000D+00 E= 6.693132D-01
MO Center= -6.0D-01, -2.8D-01, 8.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.428645 1 C s 39 -9.385859 2 C s
266 -6.456429 11 O s 233 6.186026 10 C s
74 5.871232 3 C py 40 4.689000 2 C px
68 4.118241 3 C s 45 -4.060906 2 C py
234 -3.709950 10 C px 314 -3.651033 15 H s
Vector 113 Occ=0.000000D+00 E= 6.824197D-01
MO Center= -3.4D-01, -1.5D-02, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.167232 10 C s 39 -10.145519 2 C s
200 -7.161781 8 N py 14 6.958483 1 C s
103 -5.936881 4 N py 119 5.775406 5 H s
216 -5.571051 9 H s 44 -5.391498 2 C px
140 4.871340 6 C s 40 -4.805842 2 C px
Vector 114 Occ=0.000000D+00 E= 6.915268D-01
MO Center= -8.6D-02, 6.8D-01, -7.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.293926 2 C px 68 -4.577044 3 C s
137 -3.013981 6 C px 238 -2.976287 10 C px
304 2.683550 14 H s 41 2.515314 2 C py
101 -2.477474 4 N s 14 -2.374484 1 C s
216 -2.305526 9 H s 169 2.250621 7 O s
Vector 115 Occ=0.000000D+00 E= 6.969897D-01
MO Center= -1.0D-01, 4.2D-01, 9.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 8.895936 8 N py 216 7.202905 9 H s
103 6.697624 4 N py 68 6.327360 3 C s
119 -6.282416 5 H s 238 6.092504 10 C px
10 -5.625355 1 C s 233 -5.378989 10 C s
101 5.048038 4 N s 198 -4.835332 8 N s
Vector 116 Occ=0.000000D+00 E= 7.095536D-01
MO Center= 3.6D-01, -5.7D-01, -8.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.275944 8 N s 140 -2.696665 6 C s
14 2.611771 1 C s 97 -1.927354 4 N s
68 -1.884917 3 C s 41 1.741920 2 C py
46 -1.733483 2 C pz 201 -1.720541 8 N pz
39 1.593549 2 C s 101 -1.549984 4 N s
Vector 117 Occ=0.000000D+00 E= 7.118008D-01
MO Center= 3.5D-01, -1.6D-01, 8.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.689326 8 N s 39 7.928114 2 C s
101 -5.716359 4 N s 68 -5.303670 3 C s
140 -5.301115 6 C s 41 5.142372 2 C py
97 -4.551723 4 N s 70 4.319101 3 C py
10 -3.935529 1 C s 138 3.886457 6 C py
Vector 118 Occ=0.000000D+00 E= 7.345251D-01
MO Center= 8.8D-01, 2.4D-01, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.774474 1 C s 43 -17.483725 2 C s
140 -14.467772 6 C s 237 13.695107 10 C s
44 10.686217 2 C px 198 -6.975010 8 N s
101 6.612584 4 N s 233 6.575182 10 C s
15 5.192522 1 C px 136 4.762133 6 C s
Vector 119 Occ=0.000000D+00 E= 7.506335D-01
MO Center= -1.6D-02, -3.1D-02, 5.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.305739 2 C s 43 13.391308 2 C s
68 -13.180413 3 C s 40 7.299063 2 C px
103 -7.078340 4 N py 198 -6.948511 8 N s
97 6.890543 4 N s 14 -6.389189 1 C s
235 -6.348709 10 C py 72 5.910790 3 C s
Vector 120 Occ=0.000000D+00 E= 7.705685D-01
MO Center= 3.5D-01, 1.6D-02, -7.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.103800 8 N s 68 2.812231 3 C s
39 -2.385382 2 C s 101 -2.291172 4 N s
103 1.782754 4 N py 70 -1.257505 3 C py
46 -1.244389 2 C pz 240 1.145063 10 C pz
201 -1.126641 8 N pz 45 1.107396 2 C py
Vector 121 Occ=0.000000D+00 E= 7.770719D-01
MO Center= 3.7D-01, 1.2D+00, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.073273 4 N pz 101 1.885739 4 N s
97 -1.380045 4 N s 198 -1.348893 8 N s
100 1.151977 4 N pz 75 1.084444 3 C pz
42 -1.058358 2 C pz 43 1.062967 2 C s
71 0.973846 3 C pz 14 -0.957994 1 C s
Vector 122 Occ=0.000000D+00 E= 7.912434D-01
MO Center= 4.8D-01, 6.7D-01, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.633016 8 N s 101 14.014804 4 N s
68 -9.561282 3 C s 103 -8.382447 4 N py
97 -8.125403 4 N s 233 5.673882 10 C s
45 -5.594454 2 C py 199 5.260270 8 N px
119 5.192199 5 H s 70 5.115273 3 C py
Vector 123 Occ=0.000000D+00 E= 8.101332D-01
MO Center= -1.3D-01, 2.1D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.413157 1 C s 43 -12.914438 2 C s
10 -7.851400 1 C s 39 7.317602 2 C s
237 6.746182 10 C s 101 -6.428733 4 N s
44 6.052785 2 C px 233 -4.939908 10 C s
136 -4.866324 6 C s 40 -4.766239 2 C px
Vector 124 Occ=0.000000D+00 E= 8.118607D-01
MO Center= 8.8D-02, -5.8D-02, 2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.823530 1 C s 43 -10.575326 2 C s
39 7.078106 2 C s 237 6.278331 10 C s
10 -5.681645 1 C s 44 5.187702 2 C px
101 -4.428833 4 N s 97 4.207667 4 N s
140 -4.014965 6 C s 233 -3.913668 10 C s
Vector 125 Occ=0.000000D+00 E= 8.337583D-01
MO Center= -1.5D+00, 2.1D-01, 1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.147056 10 C s 101 2.266021 4 N s
198 -2.138288 8 N s 97 -2.049667 4 N s
200 -1.637621 8 N py 41 1.608684 2 C py
140 1.542774 6 C s 194 1.278221 8 N s
45 -1.230277 2 C py 266 -1.123041 11 O s
Vector 126 Occ=0.000000D+00 E= 8.419402D-01
MO Center= -2.4D-01, 9.5D-02, 2.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.025466 2 C s 233 -10.020547 10 C s
14 6.369957 1 C s 140 -6.075142 6 C s
10 -4.979888 1 C s 97 4.566380 4 N s
73 4.264714 3 C px 169 -3.708915 7 O s
137 3.631127 6 C px 200 3.515031 8 N py
Vector 127 Occ=0.000000D+00 E= 8.586292D-01
MO Center= -3.5D-01, 5.7D-01, 4.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.358622 1 C s 69 -6.666420 3 C px
39 -6.599174 2 C s 138 5.728289 6 C py
198 5.658320 8 N s 234 5.386683 10 C px
43 4.778239 2 C s 40 4.607640 2 C px
41 -4.629470 2 C py 98 -4.402336 4 N px
Vector 128 Occ=0.000000D+00 E= 8.938285D-01
MO Center= -6.1D-01, 1.9D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.690862 10 C py 262 2.133492 11 O s
266 1.976736 11 O s 97 1.963032 4 N s
39 -1.888439 2 C s 43 -1.882790 2 C s
138 -1.672225 6 C py 14 1.516216 1 C s
10 1.496659 1 C s 237 1.256256 10 C s
Vector 129 Occ=0.000000D+00 E= 9.050409D-01
MO Center= 1.4D-01, -4.8D-02, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.325852 8 N s 10 -8.055872 1 C s
97 -7.903420 4 N s 266 -5.579844 11 O s
262 -5.017191 11 O s 235 -4.960038 10 C py
138 4.584733 6 C py 233 4.522553 10 C s
234 -4.296719 10 C px 39 3.846157 2 C s
Vector 130 Occ=0.000000D+00 E= 9.182909D-01
MO Center= -4.6D-01, -9.7D-02, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.054232 8 N s 14 5.761695 1 C s
138 4.393367 6 C py 237 4.224249 10 C s
233 -4.179062 10 C s 43 -3.998197 2 C s
40 3.742456 2 C px 97 -3.380087 4 N s
234 -3.296570 10 C px 199 3.105669 8 N px
Vector 131 Occ=0.000000D+00 E= 9.450030D-01
MO Center= 5.1D-02, -2.5D-01, -2.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.838746 1 C s 43 -13.271817 2 C s
194 12.495541 8 N s 39 -9.987035 2 C s
234 -8.785866 10 C px 136 -7.548183 6 C s
137 7.433480 6 C px 237 7.253767 10 C s
10 7.092348 1 C s 140 -6.837174 6 C s
Vector 132 Occ=0.000000D+00 E= 9.663259D-01
MO Center= -1.2D+00, 5.2D-01, 9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.902800 2 C pz 71 -1.517563 3 C pz
86 1.302650 3 C dyz 100 1.125877 4 N pz
194 0.929809 8 N s 13 -0.816709 1 C pz
236 -0.782327 10 C pz 40 0.619750 2 C px
293 0.590545 13 H s 303 -0.571989 14 H s
Vector 133 Occ=0.000000D+00 E= 9.926752D-01
MO Center= -1.2D-01, 2.4D-01, -1.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.000343 8 N pz 14 -1.787088 1 C s
43 1.596245 2 C s 71 1.312332 3 C pz
154 1.294329 6 C dyz 194 -1.250915 8 N s
100 -1.055435 4 N pz 13 0.941732 1 C pz
41 -0.927363 2 C py 234 0.913056 10 C px
Vector 134 Occ=0.000000D+00 E= 9.992567D-01
MO Center= -6.3D-01, 6.8D-01, 3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.773463 3 C s 97 -10.331844 4 N s
40 -9.135687 2 C px 39 -6.579906 2 C s
234 5.989643 10 C px 41 -5.781523 2 C py
43 5.112565 2 C s 70 -5.003597 3 C py
266 4.039997 11 O s 138 3.964064 6 C py
Vector 135 Occ=0.000000D+00 E= 1.019016D+00
MO Center= -5.7D-01, 4.2D-01, 3.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.376820 10 C s 10 -8.650767 1 C s
40 -7.362280 2 C px 97 -7.357302 4 N s
136 6.655637 6 C s 69 6.610144 3 C px
68 6.534909 3 C s 41 6.009722 2 C py
235 4.494818 10 C py 102 3.475505 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046385D+00
MO Center= -6.7D-01, 8.8D-02, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.987037 1 C s 40 3.646142 2 C px
233 -3.069790 10 C s 194 2.493152 8 N s
43 -1.922575 2 C s 251 -1.643697 10 C dyz
68 -1.627862 3 C s 14 1.581945 1 C s
235 -1.563143 10 C py 70 1.526104 3 C py
Vector 137 Occ=0.000000D+00 E= 1.049074D+00
MO Center= -1.2D+00, -9.8D-02, 5.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.427201 2 C px 10 8.881480 1 C s
233 -7.005383 10 C s 194 6.345818 8 N s
68 -5.921645 3 C s 235 -4.589619 10 C py
70 4.123013 3 C py 39 4.025670 2 C s
43 -3.560020 2 C s 169 3.405224 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066686D+00
MO Center= 2.4D-01, -2.2D-01, -5.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.816390 1 C pz 100 -1.434908 4 N pz
42 -1.197651 2 C pz 197 -1.117350 8 N pz
168 0.996667 7 O pz 265 0.977350 11 O pz
71 0.862758 3 C pz 139 0.838736 6 C pz
43 -0.833688 2 C s 152 -0.822905 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.095623D+00
MO Center= 4.1D-01, 3.3D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.226345 3 C s 40 -6.222078 2 C px
266 6.217745 11 O s 10 -5.492173 1 C s
39 -5.466843 2 C s 70 -5.394988 3 C py
169 -5.222262 7 O s 238 5.139227 10 C px
140 -5.053374 6 C s 235 4.872323 10 C py
Vector 140 Occ=0.000000D+00 E= 1.107139D+00
MO Center= 2.6D-01, -5.4D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.369490 6 C s 39 -5.554737 2 C s
235 3.823782 10 C py 266 3.091008 11 O s
169 -2.910340 7 O s 141 2.594257 6 C px
140 -2.287973 6 C s 196 -2.173034 8 N py
41 2.145965 2 C py 239 2.086972 10 C py
Vector 141 Occ=0.000000D+00 E= 1.108796D+00
MO Center= -7.7D-01, 1.4D-01, -1.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.221333 1 C pz 233 1.704635 10 C s
293 -1.555629 13 H s 136 1.516270 6 C s
100 1.463617 4 N pz 41 1.440606 2 C py
235 1.440557 10 C py 303 1.392684 14 H s
39 -1.365679 2 C s 28 -1.303330 1 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116785D+00
MO Center= 6.2D-01, 2.9D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 9.986540 10 C s 39 -7.379173 2 C s
41 4.187343 2 C py 235 4.056284 10 C py
43 -3.702217 2 C s 40 -3.645919 2 C px
262 -3.202296 11 O s 10 -2.660196 1 C s
165 2.630455 7 O s 198 -2.355096 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123623D+00
MO Center= -1.2D-01, 5.4D-01, 3.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.046151 2 C s 69 2.005130 3 C px
70 1.776608 3 C py 165 -1.615589 7 O s
262 1.615702 11 O s 68 -1.562371 3 C s
97 -1.381990 4 N s 137 1.135899 6 C px
103 -1.089107 4 N py 238 -1.078869 10 C px
Vector 144 Occ=0.000000D+00 E= 1.136097D+00
MO Center= -7.8D-03, -1.5D-01, 5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.271697 3 C s 41 -5.759655 2 C py
43 5.641790 2 C s 233 -5.370482 10 C s
39 -5.203426 2 C s 235 -5.122320 10 C py
70 -4.580880 3 C py 136 4.497667 6 C s
99 4.117249 4 N py 137 -3.602230 6 C px
Vector 145 Occ=0.000000D+00 E= 1.140985D+00
MO Center= -1.7D-01, -1.1D+00, -9.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.766631 10 C s 136 9.381230 6 C s
194 -8.638799 8 N s 97 -8.207686 4 N s
39 -5.396333 2 C s 266 -4.924354 11 O s
137 -4.629860 6 C px 43 3.762436 2 C s
196 -3.754741 8 N py 41 3.459787 2 C py
Vector 146 Occ=0.000000D+00 E= 1.171251D+00
MO Center= 1.2D+00, 5.7D-02, 5.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.592706 2 C s 43 2.389449 2 C s
41 1.580295 2 C py 169 -1.459012 7 O s
168 1.376356 7 O pz 68 -1.362348 3 C s
70 1.351293 3 C py 262 1.335522 11 O s
197 1.259195 8 N pz 240 -1.229259 10 C pz
Vector 147 Occ=0.000000D+00 E= 1.180944D+00
MO Center= 1.0D+00, 1.0D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.276306 2 C s 41 4.800517 2 C py
233 -4.617144 10 C s 194 4.258725 8 N s
43 4.064214 2 C s 69 4.031522 3 C px
169 -3.558870 7 O s 73 3.444621 3 C px
102 3.203027 4 N px 142 -3.144228 6 C py
Vector 148 Occ=0.000000D+00 E= 1.190132D+00
MO Center= -7.0D-01, 3.3D-02, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.715216 2 C s 14 17.297324 1 C s
237 8.644558 10 C s 136 -8.534144 6 C s
39 7.337762 2 C s 44 6.726109 2 C px
97 6.663531 4 N s 10 6.526944 1 C s
165 6.303768 7 O s 40 5.291998 2 C px
Vector 149 Occ=0.000000D+00 E= 1.192184D+00
MO Center= -9.6D-01, -8.0D-01, -3.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.100060 1 C s 43 -11.067587 2 C s
237 5.691981 10 C s 39 4.696465 2 C s
44 4.540331 2 C px 10 4.490163 1 C s
233 -4.324695 10 C s 136 -4.248465 6 C s
40 3.498892 2 C px 97 3.507170 4 N s
Vector 150 Occ=0.000000D+00 E= 1.213880D+00
MO Center= -4.3D-02, 3.7D-01, 6.5D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.026946 2 C s 14 17.915847 1 C s
136 10.563364 6 C s 237 10.117591 10 C s
233 8.353722 10 C s 97 -7.876562 4 N s
44 7.816924 2 C px 194 -7.275998 8 N s
41 5.751895 2 C py 262 -5.238061 11 O s
Vector 151 Occ=0.000000D+00 E= 1.230009D+00
MO Center= -1.1D+00, -3.2D-01, 2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.201858 2 C s 14 -17.017040 1 C s
10 -10.170163 1 C s 233 10.208873 10 C s
237 -10.023558 10 C s 44 -8.902182 2 C px
136 -5.748431 6 C s 238 5.727257 10 C px
41 5.627660 2 C py 235 5.632248 10 C py
Vector 152 Occ=0.000000D+00 E= 1.233632D+00
MO Center= -8.7D-01, 3.7D-02, -1.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.895692 2 C s 233 -8.957694 10 C s
43 7.461157 2 C s 14 -6.098961 1 C s
136 -5.730575 6 C s 97 4.753773 4 N s
68 -4.478979 3 C s 235 -4.161235 10 C py
237 -3.514199 10 C s 70 3.125195 3 C py
Vector 153 Occ=0.000000D+00 E= 1.239138D+00
MO Center= -4.0D-01, 7.3D-02, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.261166 2 C s 39 16.831293 2 C s
233 -15.245814 10 C s 14 -13.360405 1 C s
136 -11.229011 6 C s 97 8.712580 4 N s
237 -7.735531 10 C s 44 -6.775378 2 C px
235 -6.005591 10 C py 70 5.589539 3 C py
Vector 154 Occ=0.000000D+00 E= 1.255889D+00
MO Center= -7.6D-01, 2.1D-01, 3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.549320 2 C s 233 -10.535458 10 C s
68 -6.934767 3 C s 43 -6.077510 2 C s
14 4.862603 1 C s 41 -4.884086 2 C py
235 -4.566400 10 C py 64 3.443014 3 C s
44 3.247706 2 C px 196 3.044831 8 N py
Vector 155 Occ=0.000000D+00 E= 1.273588D+00
MO Center= -3.8D-01, 5.5D-01, 1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 28.787922 3 C s 194 -11.084602 8 N s
97 -10.519320 4 N s 40 -9.145619 2 C px
70 -8.939011 3 C py 101 -8.640549 4 N s
39 -8.299490 2 C s 41 -8.066499 2 C py
98 7.537026 4 N px 234 7.567797 10 C px
Vector 156 Occ=0.000000D+00 E= 1.282397D+00
MO Center= -9.9D-01, -4.0D-02, 8.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.769229 3 C s 39 -11.537563 2 C s
43 -7.144754 2 C s 136 6.698898 6 C s
70 -6.212775 3 C py 41 -5.991869 2 C py
233 -5.817594 10 C s 238 -5.764356 10 C px
262 5.442996 11 O s 140 5.187945 6 C s
Vector 157 Occ=0.000000D+00 E= 1.304167D+00
MO Center= -1.0D+00, -4.3D-02, 6.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.033011 3 C s 194 -2.525684 8 N s
97 -2.405637 4 N s 13 -2.172005 1 C pz
14 2.070088 1 C s 234 1.670617 10 C px
55 -1.590005 2 C dxz 101 -1.467721 4 N s
140 -1.361846 6 C s 57 1.259477 2 C dyz
Vector 158 Occ=0.000000D+00 E= 1.312971D+00
MO Center= -6.4D-01, -2.3D-01, 4.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.866168 2 C s 136 -10.140659 6 C s
233 9.140380 10 C s 194 7.426814 8 N s
196 5.163836 8 N py 68 -4.929614 3 C s
235 -4.933592 10 C py 262 -4.502384 11 O s
43 3.576139 2 C s 40 3.506970 2 C px
Vector 159 Occ=0.000000D+00 E= 1.338814D+00
MO Center= -5.6D-01, 3.7D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.762476 10 C s 43 10.997366 2 C s
68 -7.567196 3 C s 41 7.040744 2 C py
136 -6.016404 6 C s 165 5.422575 7 O s
14 -4.807464 1 C s 103 -4.527003 4 N py
69 4.410391 3 C px 237 -4.411667 10 C s
Vector 160 Occ=0.000000D+00 E= 1.352435D+00
MO Center= 4.9D-02, 2.0D-01, -1.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.309139 2 C s 138 -5.422827 6 C py
69 5.025011 3 C px 41 4.675410 2 C py
99 -4.681753 4 N py 98 4.297820 4 N px
137 4.175003 6 C px 199 -4.153078 8 N px
233 -3.761556 10 C s 10 -3.726494 1 C s
Vector 161 Occ=0.000000D+00 E= 1.374161D+00
MO Center= -2.1D-01, -8.0D-02, 3.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.954834 2 C s 235 -2.268127 10 C py
262 -2.215477 11 O s 233 -2.172068 10 C s
28 2.057201 1 C dyz 195 -1.899154 8 N px
234 -1.908476 10 C px 138 -1.739794 6 C py
68 1.585439 3 C s 40 1.493407 2 C px
Vector 162 Occ=0.000000D+00 E= 1.380108D+00
MO Center= -2.6D-01, 5.5D-01, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.173508 6 C s 43 -9.045847 2 C s
262 7.781346 11 O s 233 6.818214 10 C s
235 6.453404 10 C py 68 -5.710078 3 C s
39 5.244694 2 C s 14 4.672224 1 C s
165 -4.667801 7 O s 40 -4.049388 2 C px
Vector 163 Occ=0.000000D+00 E= 1.396998D+00
MO Center= 2.2D-01, 9.5D-01, 2.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.166098 3 C s 233 -8.571909 10 C s
119 -5.965019 5 H s 102 5.475457 4 N px
195 -5.036095 8 N px 234 -3.757488 10 C px
199 -3.481479 8 N px 64 -3.421809 3 C s
98 3.417380 4 N px 103 3.298390 4 N py
Vector 164 Occ=0.000000D+00 E= 1.408674D+00
MO Center= -4.5D-01, -2.9D-01, 9.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.875085 3 C s 39 7.561424 2 C s
136 7.467555 6 C s 43 -6.230612 2 C s
262 -4.824284 11 O s 216 -4.599417 9 H s
137 -4.556353 6 C px 235 -4.451372 10 C py
69 -3.733828 3 C px 200 -3.652365 8 N py
Vector 165 Occ=0.000000D+00 E= 1.427389D+00
MO Center= -1.5D+00, -1.4D-02, -1.5D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.548255 6 C px 13 2.398050 1 C pz
293 -2.376891 13 H s 303 2.373808 14 H s
28 -2.328871 1 C dyz 101 -2.192550 4 N s
165 -2.128719 7 O s 304 1.789176 14 H s
119 1.732524 5 H s 9 1.623798 1 C pz
Vector 166 Occ=0.000000D+00 E= 1.447015D+00
MO Center= -5.4D-01, -2.4D-02, 3.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.305792 10 C s 43 5.234491 2 C s
216 -4.677631 9 H s 40 4.176512 2 C px
14 -4.117494 1 C s 45 -4.101625 2 C py
198 3.437651 8 N s 314 -3.433510 15 H s
195 3.222225 8 N px 137 3.087261 6 C px
Vector 167 Occ=0.000000D+00 E= 1.454923D+00
MO Center= -3.0D-01, 3.2D-01, 4.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.394319 2 C px 136 11.261515 6 C s
39 8.833971 2 C s 97 8.328429 4 N s
68 -7.224789 3 C s 235 -7.204595 10 C py
70 6.825638 3 C py 10 6.073478 1 C s
194 6.042307 8 N s 233 6.070775 10 C s
Vector 168 Occ=0.000000D+00 E= 1.467876D+00
MO Center= -8.1D-01, 3.7D-02, 5.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.389959 3 C s 136 9.337389 6 C s
101 -8.009977 4 N s 39 -7.929311 2 C s
97 -5.735273 4 N s 70 -4.533370 3 C py
233 4.331989 10 C s 41 -4.301363 2 C py
10 4.264361 1 C s 195 -3.767733 8 N px
Vector 169 Occ=0.000000D+00 E= 1.482281D+00
MO Center= -2.8D-01, 3.7D-01, 3.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.346543 3 C s 39 -3.750655 2 C s
43 2.747512 2 C s 70 -2.133938 3 C py
26 -1.993487 1 C dxz 14 -1.917513 1 C s
57 -1.867431 2 C dyz 103 1.860248 4 N py
200 1.748028 8 N py 41 -1.667863 2 C py
Vector 170 Occ=0.000000D+00 E= 1.486327D+00
MO Center= -5.7D-01, 6.9D-01, -3.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.201596 1 C s 43 -7.119073 2 C s
136 -6.504685 6 C s 10 6.282691 1 C s
39 5.828656 2 C s 74 5.159746 3 C py
103 -4.968927 4 N py 119 4.395135 5 H s
68 -4.187141 3 C s 70 4.192910 3 C py
Vector 171 Occ=0.000000D+00 E= 1.493192D+00
MO Center= -5.3D-01, 8.6D-02, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.113456 1 C s 68 6.243356 3 C s
39 -5.416785 2 C s 233 4.007434 10 C s
14 3.943448 1 C s 43 -3.389840 2 C s
237 2.896967 10 C s 6 -2.750601 1 C s
24 -2.335544 1 C dxx 303 2.228821 14 H s
Vector 172 Occ=0.000000D+00 E= 1.511267D+00
MO Center= -8.2D-01, 1.5D-01, 4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.506607 2 C s 68 -13.333398 3 C s
233 -10.492136 10 C s 10 -10.336719 1 C s
40 5.797405 2 C px 195 -5.592197 8 N px
70 4.229188 3 C py 6 3.738749 1 C s
29 3.655214 1 C dzz 24 3.150671 1 C dxx
Vector 173 Occ=0.000000D+00 E= 1.518462D+00
MO Center= -3.8D-03, -4.4D-02, -3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.911204 8 N s 233 -9.636786 10 C s
194 5.863360 8 N s 97 -5.351441 4 N s
14 -4.626793 1 C s 237 -4.110866 10 C s
101 -4.049555 4 N s 10 -3.960313 1 C s
234 -3.953091 10 C px 69 3.175932 3 C px
Vector 174 Occ=0.000000D+00 E= 1.525175D+00
MO Center= 1.3D-01, -4.3D-02, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.010253 2 C s 68 -9.778835 3 C s
198 -7.811354 8 N s 97 5.819098 4 N s
101 5.570529 4 N s 40 5.131194 2 C px
194 -5.096311 8 N s 138 -4.778492 6 C py
70 4.341514 3 C py 14 3.428412 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533222D+00
MO Center= 6.2D-01, 3.4D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.524140 6 C s 137 -12.328503 6 C px
165 11.266099 7 O s 97 -10.205022 4 N s
101 -8.630087 4 N s 194 -7.987736 8 N s
68 6.497542 3 C s 195 6.367461 8 N px
99 6.272171 4 N py 10 -6.183495 1 C s
Vector 176 Occ=0.000000D+00 E= 1.565154D+00
MO Center= -2.3D-01, 4.0D-01, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.262017 2 C py 98 8.052996 4 N px
233 7.974445 10 C s 69 7.711856 3 C px
235 5.802927 10 C py 138 -5.576783 6 C py
99 -4.088523 4 N py 14 -4.041374 1 C s
140 3.904026 6 C s 40 -3.679133 2 C px
Vector 177 Occ=0.000000D+00 E= 1.590267D+00
MO Center= -9.6D-01, 6.9D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.923207 8 N s 98 -6.529089 4 N px
234 -6.450664 10 C px 41 5.373950 2 C py
40 4.818986 2 C px 140 -4.473613 6 C s
195 -4.481627 8 N px 262 -4.104471 11 O s
198 4.062766 8 N s 165 -3.993572 7 O s
Vector 178 Occ=0.000000D+00 E= 1.617639D+00
MO Center= -1.2D+00, 1.8D-01, 9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.151342 10 C s 10 -5.422771 1 C s
14 4.788711 1 C s 40 -4.737217 2 C px
235 4.364637 10 C py 262 3.742490 11 O s
6 3.463638 1 C s 39 -3.459749 2 C s
27 3.332546 1 C dyy 68 3.299107 3 C s
Vector 179 Occ=0.000000D+00 E= 1.620911D+00
MO Center= -4.4D-01, 4.6D-01, 4.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.035935 2 C s 68 -3.975296 3 C s
233 -3.672561 10 C s 40 3.190844 2 C px
235 -3.131879 10 C py 26 -2.841057 1 C dxz
55 -2.737744 2 C dxz 262 -2.560227 11 O s
194 2.090025 8 N s 86 -1.916708 3 C dyz
Vector 180 Occ=0.000000D+00 E= 1.636878D+00
MO Center= -1.1D+00, -2.5D-01, 5.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.157091 2 C s 233 -16.523679 10 C s
68 -15.933191 3 C s 40 12.902645 2 C px
235 -12.951327 10 C py 262 -11.586727 11 O s
194 10.512385 8 N s 198 8.069584 8 N s
234 -7.298363 10 C px 196 6.380497 8 N py
Vector 181 Occ=0.000000D+00 E= 1.677773D+00
MO Center= -2.8D-01, 3.0D-01, 2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.033682 1 C s 43 -12.592224 2 C s
237 8.114060 10 C s 140 -6.407868 6 C s
99 6.355332 4 N py 137 -5.551464 6 C px
44 4.448442 2 C px 196 -3.920379 8 N py
45 3.841656 2 C py 6 3.711450 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739501D+00
MO Center= 1.0D+00, 3.9D-01, -7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.068661 6 C s 137 -6.740277 6 C px
194 -6.562191 8 N s 97 -6.409316 4 N s
68 5.640382 3 C s 99 5.615084 4 N py
140 4.654724 6 C s 165 4.224483 7 O s
196 -4.224925 8 N py 118 -4.164387 5 H s
Vector 183 Occ=0.000000D+00 E= 1.774704D+00
MO Center= 4.9D-01, -6.9D-01, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.077910 2 C s 194 3.148305 8 N s
233 -3.000207 10 C s 235 -2.099406 10 C py
196 2.064312 8 N py 136 -1.436710 6 C s
10 -1.384291 1 C s 64 1.281257 3 C s
98 1.263815 4 N px 249 1.256710 10 C dxz
Vector 184 Occ=0.000000D+00 E= 1.780363D+00
MO Center= 4.0D-02, -6.5D-01, 2.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.095507 10 C s 196 -6.032644 8 N py
215 -5.044299 9 H s 195 4.778665 8 N px
235 4.574630 10 C py 137 -4.383036 6 C px
41 4.263680 2 C py 136 4.127728 6 C s
10 -4.079817 1 C s 194 -3.959925 8 N s
Vector 185 Occ=0.000000D+00 E= 1.784620D+00
MO Center= -6.3D-02, -2.9D-01, -8.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.818082 2 C s 10 -5.624765 1 C s
98 4.123083 4 N px 196 3.969804 8 N py
64 3.852754 3 C s 233 -3.790297 10 C s
235 -3.724348 10 C py 85 3.298821 3 C dyy
54 -2.921047 2 C dxy 25 -2.859087 1 C dxy
Vector 186 Occ=0.000000D+00 E= 1.835410D+00
MO Center= 3.1D-01, -1.3D-01, -2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.463858 10 C px 195 5.783707 8 N px
138 5.743936 6 C py 41 -5.575181 2 C py
43 5.443596 2 C s 14 -5.214586 1 C s
196 4.709915 8 N py 235 -3.920693 10 C py
98 -3.777360 4 N px 69 -3.684524 3 C px
Vector 187 Occ=0.000000D+00 E= 1.852632D+00
MO Center= 4.0D-01, -3.1D-01, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.259784 8 N s 97 -5.641769 4 N s
43 -3.873795 2 C s 14 3.155302 1 C s
233 -3.072289 10 C s 41 -2.389836 2 C py
216 -2.238545 9 H s 190 -2.154047 8 N s
56 -2.095746 2 C dyy 200 -2.089761 8 N py
Vector 188 Occ=0.000000D+00 E= 1.924952D+00
MO Center= -6.8D-01, 7.1D-01, 7.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.918494 1 C s 194 6.698665 8 N s
97 -5.070882 4 N s 41 4.776961 2 C py
14 4.432012 1 C s 56 3.842012 2 C dyy
82 -3.727602 3 C dxx 69 3.572717 3 C px
43 -3.366994 2 C s 6 -3.119594 1 C s
Vector 189 Occ=0.000000D+00 E= 1.986763D+00
MO Center= 7.8D-01, -2.4D-01, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.145537 6 C dyz 249 1.951077 10 C dxz
57 -1.693513 2 C dyz 194 1.664246 8 N s
210 1.658237 8 N dxz 113 -1.419432 4 N dxz
84 -1.274316 3 C dxz 97 1.153214 4 N s
14 1.086073 1 C s 183 -1.078649 7 O dyz
Vector 190 Occ=0.000000D+00 E= 2.011329D+00
MO Center= 8.1D-01, 5.5D-01, -2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.919369 4 N s 194 10.613702 8 N s
68 -7.940324 3 C s 39 7.188315 2 C s
233 -7.105719 10 C s 136 -5.430818 6 C s
14 4.945810 1 C s 137 4.690838 6 C px
234 -4.172634 10 C px 43 -4.123440 2 C s
Vector 191 Occ=0.000000D+00 E= 2.035780D+00
MO Center= 3.2D-01, 4.9D-01, 9.3D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 12.886982 8 N s 14 9.298797 1 C s
43 -9.062861 2 C s 97 -7.901503 4 N s
237 5.017557 10 C s 198 -4.865111 8 N s
85 3.529668 3 C dyy 41 -3.109170 2 C py
44 3.047958 2 C px 138 2.913094 6 C py
Vector 192 Occ=0.000000D+00 E= 2.062554D+00
MO Center= 4.5D-01, -1.0D-01, -1.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 21.790848 8 N s 97 14.012555 4 N s
68 -12.327566 3 C s 136 -8.708838 6 C s
40 8.587284 2 C px 39 8.493794 2 C s
137 6.455568 6 C px 70 5.663867 3 C py
233 -5.540291 10 C s 98 -5.227368 4 N px
Vector 193 Occ=0.000000D+00 E= 2.093105D+00
MO Center= 1.3D+00, -9.1D-02, -1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.331736 8 N s 68 -5.710482 3 C s
97 4.856478 4 N s 40 3.925672 2 C px
136 -3.855206 6 C s 39 3.673230 2 C s
70 2.751901 3 C py 137 2.647751 6 C px
235 -2.490893 10 C py 101 2.370553 4 N s
Vector 194 Occ=0.000000D+00 E= 2.124642D+00
MO Center= -2.0D-01, -1.1D+00, 1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.027619 8 N s 97 4.269614 4 N s
68 -3.769487 3 C s 136 -2.890755 6 C s
39 2.756496 2 C s 251 -2.534912 10 C dyz
137 2.293173 6 C px 40 2.219236 2 C px
233 -2.063416 10 C s 280 -1.740044 11 O dyz
Vector 195 Occ=0.000000D+00 E= 2.132785D+00
MO Center= 1.7D-01, 8.1D-01, 9.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.023515 4 N s 97 6.854653 4 N s
198 6.668831 8 N s 233 -6.201162 10 C s
68 5.403341 3 C s 83 5.237434 3 C dxy
313 4.727289 15 H s 118 -3.589267 5 H s
85 -3.547327 3 C dyy 112 3.532226 4 N dxy
Vector 196 Occ=0.000000D+00 E= 2.288005D+00
MO Center= 9.4D-01, 1.1D-01, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.605163 2 C s 136 -5.390908 6 C s
118 5.330514 5 H s 215 5.277279 9 H s
194 4.444860 8 N s 137 4.175029 6 C px
211 -4.043774 8 N dyy 101 3.852559 4 N s
14 -3.743167 1 C s 150 3.742171 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.326799D+00
MO Center= -2.9D-02, -5.7D-01, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.398224 9 H s 248 6.060122 10 C dxy
209 4.245652 8 N dxy 137 3.976117 6 C px
53 -3.600962 2 C dxx 165 -3.545908 7 O s
195 -3.539985 8 N px 56 3.235636 2 C dyy
198 2.735254 8 N s 196 2.578958 8 N py
Vector 198 Occ=0.000000D+00 E= 2.357441D+00
MO Center= 6.4D-01, 2.3D-02, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.683981 8 N s 233 -4.981476 10 C s
118 -4.924080 5 H s 190 -4.412342 8 N s
208 -3.893888 8 N dxx 313 3.760634 15 H s
211 -3.530109 8 N dyy 40 3.216224 2 C px
83 3.070394 3 C dxy 85 -3.029060 3 C dyy
Vector 199 Occ=0.000000D+00 E= 2.406086D+00
MO Center= 4.6D-01, 3.8D-01, -1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.040813 3 C s 118 3.905410 5 H s
111 -3.679628 4 N dxx 85 3.575425 3 C dyy
68 -3.276120 3 C s 39 3.117542 2 C s
153 2.972665 6 C dyy 93 -2.928067 4 N s
53 -2.894005 2 C dxx 114 -2.837212 4 N dyy
Vector 200 Occ=0.000000D+00 E= 2.553275D+00
MO Center= -2.3D+00, 1.9D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.344818 13 H s 303 -2.313672 14 H s
13 -1.519086 1 C pz 17 1.240914 1 C pz
305 0.963836 14 H s 302 0.941606 14 H s
292 -0.936783 13 H s 295 -0.916341 13 H s
9 -0.702267 1 C pz 67 0.612582 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.596885D+00
MO Center= 4.7D-01, -5.9D-01, -5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.870801 2 C s 165 5.838070 7 O s
43 -4.877736 2 C s 14 4.500181 1 C s
262 -4.184483 11 O s 194 3.242468 8 N s
68 -3.196569 3 C s 250 3.087079 10 C dyy
166 -3.035649 7 O px 151 2.833944 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615362D+00
MO Center= 2.3D-01, -8.0D-01, -2.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.559505 11 O s 264 3.811409 11 O py
235 3.565665 10 C py 151 -3.056628 6 C dxy
43 -2.658619 2 C s 247 -2.621300 10 C dxx
248 -2.502032 10 C dxy 229 -2.469076 10 C s
233 -2.353654 10 C s 165 2.255336 7 O s
Vector 203 Occ=0.000000D+00 E= 2.637920D+00
MO Center= 7.3D-01, -4.4D-01, -6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.065254 11 O s 165 -5.821873 7 O s
235 5.716579 10 C py 194 -3.974508 8 N s
137 3.785908 6 C px 40 -3.328916 2 C px
264 3.280598 11 O py 43 -3.230150 2 C s
151 3.204198 6 C dxy 234 2.894851 10 C px
Vector 204 Occ=0.000000D+00 E= 2.713145D+00
MO Center= 1.2D+00, -3.0D-01, -4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.534517 7 O s 14 -7.421615 1 C s
43 6.256955 2 C s 166 -4.606579 7 O px
132 -4.495435 6 C s 137 -4.429109 6 C px
262 4.021603 11 O s 237 -3.958844 10 C s
194 -3.715342 8 N s 44 -3.347442 2 C px
Vector 205 Occ=0.000000D+00 E= 2.738502D+00
MO Center= -1.7D-01, 6.4D-02, -1.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.967761 7 O s 194 -2.159984 8 N s
262 1.690292 11 O s 137 -1.588923 6 C px
14 -1.468224 1 C s 132 -1.353751 6 C s
166 -1.220374 7 O px 46 -1.114947 2 C pz
153 -1.037120 6 C dyy 38 -1.004614 2 C pz
Vector 206 Occ=0.000000D+00 E= 2.778901D+00
MO Center= -2.3D+00, 4.8D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.788595 11 O s 283 -4.360067 12 H s
194 4.251484 8 N s 39 -3.658058 2 C s
43 3.346087 2 C s 97 3.197164 4 N s
165 -2.909315 7 O s 12 2.782831 1 C py
238 2.763139 10 C px 233 -2.663925 10 C s
Vector 207 Occ=0.000000D+00 E= 2.833006D+00
MO Center= 1.8D-01, 7.4D-01, 6.4D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.278799 6 C pz 293 -1.259289 13 H s
303 1.197491 14 H s 67 1.172705 3 C pz
13 0.962844 1 C pz 131 0.840195 6 C pz
63 -0.828537 3 C pz 139 0.614491 6 C pz
181 -0.553524 7 O dxz 113 0.522770 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909289D+00
MO Center= -4.8D-01, -5.5D-01, 3.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593206 10 C pz 293 1.358913 13 H s
303 -1.226404 14 H s 13 -1.161328 1 C pz
228 -1.035772 10 C pz 236 -0.816147 10 C pz
135 -0.804654 6 C pz 42 0.678309 2 C pz
57 0.603348 2 C dyz 280 -0.592603 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.947252D+00
MO Center= -4.4D-01, 5.3D-01, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.428716 2 C pz 86 0.952443 3 C dyz
34 -0.929730 2 C pz 67 -0.872887 3 C pz
135 -0.814378 6 C pz 14 0.658549 1 C s
303 0.625096 14 H s 313 -0.597411 15 H s
63 0.585411 3 C pz 139 0.582636 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965223D+00
MO Center= -7.5D-01, 6.0D-01, 4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.367966 1 C s 43 -4.656535 2 C s
313 -3.759903 15 H s 140 -3.526123 6 C s
97 3.128432 4 N s 198 -2.954880 8 N s
237 2.948587 10 C s 165 -2.912994 7 O s
266 2.881061 11 O s 70 2.846530 3 C py
Vector 211 Occ=0.000000D+00 E= 3.036388D+00
MO Center= 2.8D-01, -6.2D-03, -2.1D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.059157 8 N s 215 3.837334 9 H s
68 -3.483327 3 C s 196 3.265134 8 N py
118 -3.211598 5 H s 97 2.687486 4 N s
266 -2.479060 11 O s 40 2.295798 2 C px
283 -2.260593 12 H s 216 -2.227771 9 H s
Vector 212 Occ=0.000000D+00 E= 3.070109D+00
MO Center= -1.2D-01, 8.2D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.676003 2 C s 68 -8.325373 3 C s
70 5.202897 3 C py 40 4.888133 2 C px
262 -4.815707 11 O s 101 4.649019 4 N s
99 -4.340475 4 N py 14 -4.238545 1 C s
97 4.206693 4 N s 118 3.912930 5 H s
Vector 213 Occ=0.000000D+00 E= 3.106964D+00
MO Center= -6.5D-01, -2.9D-01, 4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.260961 12 H s 198 3.012769 8 N s
215 2.925782 9 H s 196 2.844071 8 N py
10 -2.795692 1 C s 6 -2.754367 1 C s
165 2.538705 7 O s 303 2.412769 14 H s
293 2.311964 13 H s 68 2.105497 3 C s
Vector 214 Occ=0.000000D+00 E= 3.133558D+00
MO Center= -1.4D+00, 1.4D-01, 8.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 1.537091 14 H s 293 -1.342881 13 H s
13 0.993489 1 C pz 28 -0.985163 1 C dyz
80 -0.756343 3 C dyz 243 0.731105 10 C dxz
22 0.715672 1 C dyz 9 0.561365 1 C pz
51 0.541846 2 C dyz 194 0.540211 8 N s
Vector 215 Occ=0.000000D+00 E= 3.174494D+00
MO Center= -1.4D+00, 3.7D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.620830 13 H s 26 1.456885 1 C dxz
303 -1.171009 14 H s 13 -1.101177 1 C pz
28 0.912638 1 C dyz 20 -0.904976 1 C dxz
80 -0.807296 3 C dyz 39 0.802961 2 C s
9 -0.705064 1 C pz 17 0.632669 1 C pz
Vector 216 Occ=0.000000D+00 E= 3.194293D+00
MO Center= 3.4D-01, 2.1D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.813987 7 O s 68 5.165980 3 C s
97 -4.144055 4 N s 233 3.780896 10 C s
101 -3.033836 4 N s 99 2.758478 4 N py
40 -2.740858 2 C px 64 -2.700669 3 C s
14 2.574131 1 C s 82 -2.414263 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.198923D+00
MO Center= -1.5D+00, 3.0D-01, 9.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.847292 1 C s 68 2.759775 3 C s
64 -2.425926 3 C s 233 2.039753 10 C s
85 -1.985269 3 C dyy 10 1.879912 1 C s
43 -1.883505 2 C s 262 1.876910 11 O s
6 -1.858585 1 C s 29 -1.683276 1 C dzz
Vector 218 Occ=0.000000D+00 E= 3.230689D+00
MO Center= 1.6D-02, 2.8D-01, 7.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.748066 7 O s 43 1.825287 2 C s
137 -1.490764 6 C px 194 -1.404797 8 N s
39 1.270819 2 C s 169 -1.037502 7 O s
10 -0.996838 1 C s 179 -1.000918 7 O dxx
182 -0.957292 7 O dyy 148 -0.946728 6 C dyz
Vector 219 Occ=0.000000D+00 E= 3.239397D+00
MO Center= 7.1D-01, 2.1D-01, -5.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.947569 7 O s 43 4.932082 2 C s
68 -3.845753 3 C s 137 -3.605301 6 C px
194 -2.717843 8 N s 238 2.587227 10 C px
140 -2.505119 6 C s 14 -2.316348 1 C s
262 -2.311206 11 O s 39 2.213692 2 C s
Vector 220 Occ=0.000000D+00 E= 3.257086D+00
MO Center= -7.0D-01, -6.1D-02, 4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.517113 11 O s 43 -3.261015 2 C s
14 2.975293 1 C s 136 2.626663 6 C s
194 -2.611736 8 N s 68 2.400477 3 C s
196 -2.350551 8 N py 235 2.293850 10 C py
266 -1.954776 11 O s 237 1.925166 10 C s
Vector 221 Occ=0.000000D+00 E= 3.291625D+00
MO Center= 8.1D-01, 3.3D-01, -6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.438787 6 C dyz 154 -1.225657 6 C dyz
262 1.092156 11 O s 233 -0.808993 10 C s
43 -0.707781 2 C s 146 -0.608404 6 C dxz
165 -0.611080 7 O s 51 -0.584085 2 C dyz
97 0.533969 4 N s 84 -0.524026 3 C dxz
Vector 222 Occ=0.000000D+00 E= 3.313154D+00
MO Center= -3.6D-01, 3.3D-01, 3.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 5.571710 11 O s 43 3.945755 2 C s
68 -3.629985 3 C s 14 -3.381229 1 C s
101 2.899643 4 N s 266 -2.066651 11 O s
233 -2.023799 10 C s 10 1.909103 1 C s
40 1.851885 2 C px 70 1.529835 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324171D+00
MO Center= -4.2D-01, 8.3D-01, 4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.648294 2 C s 313 -3.506306 15 H s
97 3.389756 4 N s 136 -3.379253 6 C s
233 -2.804961 10 C s 165 2.557744 7 O s
85 2.411875 3 C dyy 69 -2.383452 3 C px
53 -2.329140 2 C dxx 35 -2.118696 2 C s
Vector 224 Occ=0.000000D+00 E= 3.341493D+00
MO Center= -1.3D+00, -2.6D-01, 8.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.529662 11 O s 40 -7.322438 2 C px
10 -5.984502 1 C s 235 5.420154 10 C py
39 -4.955087 2 C s 165 -3.907519 7 O s
293 2.443973 13 H s 303 2.413189 14 H s
14 -2.357117 1 C s 194 -2.257542 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364598D+00
MO Center= 4.6D-01, 5.1D-01, -2.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.525118 11 O s 146 1.369455 6 C dxz
39 -1.175325 2 C s 165 -1.030589 7 O s
78 1.012250 3 C dxz 152 -0.979205 6 C dxz
235 0.911819 10 C py 40 -0.833226 2 C px
68 0.813552 3 C s 97 -0.600603 4 N s
Vector 226 Occ=0.000000D+00 E= 3.377286D+00
MO Center= -4.4D-01, -3.6D-01, 3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.555811 10 C dyz 251 -1.076489 10 C dyz
262 0.808546 11 O s 146 0.688265 6 C dxz
233 -0.683244 10 C s 165 -0.621492 7 O s
84 0.597257 3 C dxz 26 0.525527 1 C dxz
152 -0.509238 6 C dxz 78 -0.487674 3 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404593D+00
MO Center= -3.7D-01, -2.6D-01, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.693275 10 C dxz 243 1.560401 10 C dxz
68 -1.129192 3 C s 40 1.021210 2 C px
42 -0.923716 2 C pz 39 0.906094 2 C s
80 0.898604 3 C dyz 97 0.779390 4 N s
154 0.667865 6 C dyz 262 -0.629052 11 O s
Vector 228 Occ=0.000000D+00 E= 3.430168D+00
MO Center= -9.8D-01, 5.5D-01, 8.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.330835 4 N px 39 4.227874 2 C s
97 -3.153018 4 N s 69 2.881293 3 C px
233 -2.759873 10 C s 234 -2.170293 10 C px
262 -2.148127 11 O s 40 2.102604 2 C px
235 -2.011218 10 C py 138 -1.983720 6 C py
Vector 229 Occ=0.000000D+00 E= 3.437989D+00
MO Center= 2.6D-02, -4.1D-01, -1.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -6.454429 10 C s 10 6.151884 1 C s
40 5.856263 2 C px 235 -4.568671 10 C py
41 -4.321171 2 C py 69 -3.989845 3 C px
43 -3.407685 2 C s 14 3.001529 1 C s
237 2.715860 10 C s 195 2.569078 8 N px
Vector 230 Occ=0.000000D+00 E= 3.471245D+00
MO Center= -1.6D+00, 4.8D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.906306 3 C s 10 -7.452082 1 C s
40 -5.826983 2 C px 43 5.846643 2 C s
14 -4.597932 1 C s 41 -4.187303 2 C py
11 -3.743491 1 C px 70 -3.511702 3 C py
237 -3.238878 10 C s 44 -3.027851 2 C px
Vector 231 Occ=0.000000D+00 E= 3.498721D+00
MO Center= -1.9D+00, 5.6D-02, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.654577 1 C dxz 9 -1.309934 1 C pz
233 -1.116649 10 C s 42 -0.970369 2 C pz
22 0.907800 1 C dyz 303 -0.904725 14 H s
20 -0.882777 1 C dxz 41 -0.837993 2 C py
68 0.830408 3 C s 28 -0.738594 1 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558305D+00
MO Center= -1.7D+00, 3.6D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.630739 13 H s 13 -2.291900 1 C pz
9 -2.182379 1 C pz 28 2.104364 1 C dyz
303 -1.852415 14 H s 55 -1.464603 2 C dxz
136 1.211271 6 C s 138 0.925713 6 C py
5 0.843351 1 C pz 151 -0.843115 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559418D+00
MO Center= -5.4D-02, 3.0D-02, 4.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.115044 4 N s 40 4.045910 2 C px
43 3.423211 2 C s 39 3.348946 2 C s
198 -3.180543 8 N s 70 3.145143 3 C py
10 3.013544 1 C s 138 -2.758703 6 C py
151 2.496530 6 C dxy 99 -2.422573 4 N py
Vector 234 Occ=0.000000D+00 E= 3.564545D+00
MO Center= -7.6D-02, 6.9D-01, 9.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.144954 6 C s 233 3.043317 10 C s
68 2.808393 3 C s 138 2.028525 6 C py
101 -1.978742 4 N s 151 -1.783692 6 C dxy
14 -1.773927 1 C s 10 -1.744822 1 C s
303 1.736087 14 H s 99 1.689394 4 N py
Vector 235 Occ=0.000000D+00 E= 3.594400D+00
MO Center= -2.3D-01, -8.3D-03, 1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.609580 10 C s 235 6.478543 10 C py
41 6.270830 2 C py 262 4.917462 11 O s
40 -4.643959 2 C px 43 -3.849372 2 C s
10 -3.568851 1 C s 136 3.518286 6 C s
196 -3.233344 8 N py 165 -3.162702 7 O s
Vector 236 Occ=0.000000D+00 E= 3.616732D+00
MO Center= -1.3D+00, 2.3D-01, 8.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.383328 14 H s 293 -2.163208 13 H s
9 2.132456 1 C pz 28 -1.660572 1 C dyz
26 -1.517510 1 C dxz 55 -1.432124 2 C dxz
13 1.405561 1 C pz 49 1.327795 2 C dxz
311 0.857042 14 H pz 5 -0.810685 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.620886D+00
MO Center= -1.3D+00, 3.3D-02, 9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.542593 1 C s 43 -5.505624 2 C s
10 4.929353 1 C s 39 -3.965102 2 C s
194 3.715415 8 N s 11 2.946155 1 C px
40 2.868775 2 C px 237 2.841295 10 C s
262 -2.755318 11 O s 234 -2.733215 10 C px
Vector 238 Occ=0.000000D+00 E= 3.637664D+00
MO Center= 2.3D-01, 8.5D-01, -1.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.484596 2 C dyz 233 1.367869 10 C s
235 1.180079 10 C py 28 -1.103103 1 C dyz
262 1.106462 11 O s 51 -1.070134 2 C dyz
41 0.957763 2 C py 198 -0.935125 8 N s
10 -0.921535 1 C s 194 -0.875657 8 N s
Vector 239 Occ=0.000000D+00 E= 3.675428D+00
MO Center= -1.7D-01, 2.3D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.055860 2 C s 233 5.686776 10 C s
68 -5.417313 3 C s 39 4.770849 2 C s
14 -3.998891 1 C s 136 -3.734761 6 C s
41 3.633519 2 C py 195 3.185921 8 N px
194 3.163777 8 N s 70 2.849897 3 C py
Vector 240 Occ=0.000000D+00 E= 3.697134D+00
MO Center= -8.2D-02, -3.4D-02, 1.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.792308 2 C dyz 28 -1.267967 1 C dyz
51 -1.125495 2 C dyz 84 0.825949 3 C dxz
136 -0.792131 6 C s 251 0.652194 10 C dyz
86 0.643318 3 C dyz 293 -0.641512 13 H s
249 -0.618461 10 C dxz 193 -0.613627 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.707693D+00
MO Center= 9.6D-03, 2.4D-01, 8.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.976028 6 C s 97 -5.191252 4 N s
99 4.731084 4 N py 101 -3.838520 4 N s
68 3.556256 3 C s 137 -3.426785 6 C px
262 -3.120080 11 O s 313 3.064694 15 H s
39 -2.775805 2 C s 118 -2.717844 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752104D+00
MO Center= 3.2D-01, 3.7D-01, -1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.736318 6 C s 97 -4.182897 4 N s
196 -4.007886 8 N py 198 -3.454100 8 N s
137 -3.371102 6 C px 215 -2.979446 9 H s
194 -2.733093 8 N s 248 2.726841 10 C dxy
165 2.246177 7 O s 283 -1.870818 12 H s
Vector 243 Occ=0.000000D+00 E= 3.765704D+00
MO Center= -1.2D+00, 5.3D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.400686 2 C s 165 4.489833 7 O s
40 4.401916 2 C px 39 3.748079 2 C s
14 -3.666301 1 C s 313 -3.035541 15 H s
194 -2.993452 8 N s 137 -2.964764 6 C px
98 2.866052 4 N px 70 2.667223 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801941D+00
MO Center= -2.6D+00, 2.7D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.894351 2 C s 55 -0.793825 2 C dxz
288 -0.727057 12 H pz 307 -0.573305 14 H py
165 0.567435 7 O s 233 -0.551968 10 C s
26 -0.534500 1 C dxz 297 0.527374 13 H py
291 0.508788 12 H pz 310 0.485997 14 H py
Vector 245 Occ=0.000000D+00 E= 3.810588D+00
MO Center= -3.1D-01, 3.5D-01, 2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.956752 2 C s 68 -5.957370 3 C s
233 -4.246260 10 C s 195 -3.239103 8 N px
40 2.984949 2 C px 194 2.863533 8 N s
235 -2.540201 10 C py 70 2.444422 3 C py
97 2.282968 4 N s 98 -1.897301 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811997D+00
MO Center= -4.7D-01, 3.1D-01, 3.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.128842 2 C s 68 -3.914502 3 C s
233 -2.189887 10 C s 195 -2.080324 8 N px
194 1.675371 8 N s 55 -1.599622 2 C dxz
70 1.591395 3 C py 98 -1.395087 4 N px
97 1.369579 4 N s 40 1.345460 2 C px
Vector 247 Occ=0.000000D+00 E= 3.840770D+00
MO Center= -9.3D-01, 9.1D-02, 8.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.914838 2 C dxy 233 -3.932960 10 C s
198 3.462907 8 N s 41 3.308705 2 C py
234 -3.258617 10 C px 64 -2.953716 3 C s
40 2.724510 2 C px 238 -2.693976 10 C px
194 2.678145 8 N s 85 -2.577339 3 C dyy
Vector 248 Occ=0.000000D+00 E= 3.911148D+00
MO Center= 2.8D-01, -3.1D-01, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.373106 8 N s 97 7.765535 4 N s
40 7.209580 2 C px 233 -7.199078 10 C s
39 6.672920 2 C s 235 -6.675968 10 C py
262 -5.691492 11 O s 68 -5.638444 3 C s
137 5.511325 6 C px 10 5.441430 1 C s
Vector 249 Occ=0.000000D+00 E= 3.926561D+00
MO Center= -1.5D+00, 1.3D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909661 15 H pz 321 -0.781879 15 H pz
80 -0.668019 3 C dyz 86 0.620245 3 C dyz
26 0.576243 1 C dxz 194 0.564372 8 N s
40 0.467751 2 C px 136 -0.455506 6 C s
296 0.435837 13 H px 306 -0.435381 14 H px
Vector 250 Occ=0.000000D+00 E= 3.945645D+00
MO Center= -7.5D-01, 1.5D-01, 7.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.132026 6 C s 68 2.779255 3 C s
165 -2.787989 7 O s 101 -2.609175 4 N s
82 -2.409478 3 C dxx 56 2.122166 2 C dyy
153 -2.011385 6 C dyy 234 2.017859 10 C px
137 1.975323 6 C px 43 1.950824 2 C s
Vector 251 Occ=0.000000D+00 E= 3.963302D+00
MO Center= -3.3D-01, 2.0D-01, 3.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -2.784497 6 C s 68 -2.731753 3 C s
39 2.706787 2 C s 233 -2.635995 10 C s
198 2.573498 8 N s 97 2.458953 4 N s
6 -1.896258 1 C s 98 -1.887210 4 N px
247 1.856311 10 C dxx 83 -1.785056 3 C dxy
Vector 252 Occ=0.000000D+00 E= 3.982322D+00
MO Center= -1.2D+00, 5.4D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.764568 10 C s 39 -1.398613 2 C s
198 -1.287405 8 N s 136 1.171205 6 C s
194 -1.078100 8 N s 97 -0.992983 4 N s
68 0.939153 3 C s 55 0.710607 2 C dxz
83 0.711695 3 C dxy 196 -0.711549 8 N py
Vector 253 Occ=0.000000D+00 E= 4.001080D+00
MO Center= -6.5D-01, 4.7D-01, -5.9D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.716336 2 C s 233 -2.146151 10 C s
14 -1.593463 1 C s 43 1.065334 2 C s
40 1.015002 2 C px 11 0.866796 1 C px
194 0.843864 8 N s 7 0.812025 1 C px
68 -0.800349 3 C s 57 0.751334 2 C dyz
Vector 254 Occ=0.000000D+00 E= 4.007898D+00
MO Center= -1.1D+00, 5.2D-01, 9.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.804253 2 C s 136 1.916057 6 C s
53 -1.459435 2 C dxx 11 1.413521 1 C px
14 -1.389335 1 C s 40 1.371153 2 C px
198 -1.324635 8 N s 44 1.168505 2 C px
7 1.147376 1 C px 215 -1.080360 9 H s
Vector 255 Occ=0.000000D+00 E= 4.029254D+00
MO Center= -2.0D-01, 6.7D-01, 2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.378952 2 C s 233 -3.302189 10 C s
83 2.916518 3 C dxy 248 -2.607792 10 C dxy
53 2.521516 2 C dxx 56 -2.343274 2 C dyy
313 2.214048 15 H s 6 -2.092116 1 C s
101 1.887870 4 N s 165 1.746430 7 O s
Vector 256 Occ=0.000000D+00 E= 4.068772D+00
MO Center= 6.3D-01, 1.3D-01, -2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.153710 8 N pz 136 1.090890 6 C s
100 1.076844 4 N pz 68 1.015861 3 C s
233 0.939311 10 C s 198 -0.904854 8 N s
194 -0.899255 8 N s 193 -0.838668 8 N pz
97 -0.793232 4 N s 96 -0.727451 4 N pz
Vector 257 Occ=0.000000D+00 E= 4.096226D+00
MO Center= -2.0D-01, -7.8D-02, 2.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.199812 2 C s 14 3.977563 1 C s
68 -3.300624 3 C s 195 2.927181 8 N px
39 2.866173 2 C s 83 2.305800 3 C dxy
237 2.308114 10 C s 313 2.011842 15 H s
138 1.945301 6 C py 142 1.867719 6 C py
Vector 258 Occ=0.000000D+00 E= 4.111895D+00
MO Center= -2.6D+00, 5.4D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.023729 1 C pz 28 0.945487 1 C dyz
288 0.901771 12 H pz 291 -0.904325 12 H pz
42 -0.596677 2 C pz 9 -0.590683 1 C pz
22 -0.593506 1 C dyz 26 -0.528919 1 C dxz
20 0.520592 1 C dxz 100 -0.465889 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.137609D+00
MO Center= -1.7D-01, 1.1D-01, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.533712 15 H s 233 3.344646 10 C s
85 -2.822134 3 C dyy 64 -2.269677 3 C s
119 2.018614 5 H s 200 -1.840699 8 N py
103 -1.707315 4 N py 196 -1.701391 8 N py
216 -1.690140 9 H s 101 -1.658115 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174931D+00
MO Center= -2.2D+00, 1.4D-01, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.148435 2 C py 68 -3.446804 3 C s
39 2.964865 2 C s 70 2.748202 3 C py
54 1.862529 2 C dxy 234 -1.661337 10 C px
262 -1.659567 11 O s 12 -1.531422 1 C py
40 1.484621 2 C px 313 -1.470495 15 H s
Vector 261 Occ=0.000000D+00 E= 4.181914D+00
MO Center= -1.8D+00, 6.1D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.080262 1 C s 43 -2.137565 2 C s
54 -1.871021 2 C dxy 82 -1.839480 3 C dxx
97 1.825890 4 N s 10 1.767994 1 C s
140 -1.588292 6 C s 39 -1.544470 2 C s
56 1.550454 2 C dyy 194 1.536785 8 N s
Vector 262 Occ=0.000000D+00 E= 4.223819D+00
MO Center= -8.0D-02, 4.7D-02, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.497282 2 C s 233 -6.267655 10 C s
194 5.950177 8 N s 68 -5.374633 3 C s
97 4.909444 4 N s 40 3.189093 2 C px
70 2.886410 3 C py 150 -2.781180 6 C dxx
136 -2.761395 6 C s 195 -2.528355 8 N px
Vector 263 Occ=0.000000D+00 E= 4.266965D+00
MO Center= -1.0D-01, 1.7D+00, 2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.415534 2 C s 69 5.432500 3 C px
41 4.853199 2 C py 68 -3.874967 3 C s
97 -3.211707 4 N s 98 3.172268 4 N px
70 2.345150 3 C py 10 -2.115658 1 C s
102 2.060260 4 N px 233 1.876191 10 C s
Vector 264 Occ=0.000000D+00 E= 4.351369D+00
MO Center= -2.1D+00, -9.2D-02, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -4.785487 10 C s 14 4.677918 1 C s
68 4.497324 3 C s 43 -4.269687 2 C s
97 -3.015529 4 N s 54 2.873076 2 C dxy
10 2.658681 1 C s 41 -2.645720 2 C py
237 2.555276 10 C s 98 1.976288 4 N px
Vector 265 Occ=0.000000D+00 E= 4.371624D+00
MO Center= 3.2D-01, 3.0D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.027416 2 C s 39 -3.832112 2 C s
14 -3.564066 1 C s 68 3.481608 3 C s
35 2.816454 2 C s 53 2.618902 2 C dxx
136 -2.617478 6 C s 194 2.574322 8 N s
10 2.474333 1 C s 196 2.434409 8 N py
Vector 266 Occ=0.000000D+00 E= 4.423379D+00
MO Center= -1.6D-01, 1.2D-01, 2.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.542250 10 C dxy 53 4.148229 2 C dxx
83 3.841050 3 C dxy 56 -3.798681 2 C dyy
140 3.601170 6 C s 10 3.348341 1 C s
98 3.076205 4 N px 39 2.873333 2 C s
6 -2.746236 1 C s 247 2.315493 10 C dxx
Vector 267 Occ=0.000000D+00 E= 4.632265D+00
MO Center= -7.2D-01, 4.4D-01, 6.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.684889 3 C s 97 -4.854595 4 N s
40 -4.052392 2 C px 313 -3.613282 15 H s
10 -3.270999 1 C s 83 -3.229345 3 C dxy
39 -3.101517 2 C s 262 3.095806 11 O s
235 2.744174 10 C py 85 2.403320 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.769436D+00
MO Center= -1.9D+00, 5.1D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.393040 3 C s 53 -3.981467 2 C dxx
10 -3.740296 1 C s 313 -3.750692 15 H s
97 -3.294500 4 N s 85 3.199789 3 C dyy
6 3.132291 1 C s 83 -3.072615 3 C dxy
194 -2.765169 8 N s 7 2.248446 1 C px
Vector 269 Occ=0.000000D+00 E= 4.934347D+00
MO Center= 9.4D-01, 4.6D-01, -4.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.288397 4 N dxz 204 1.122457 8 N dxz
113 -1.036133 4 N dxz 210 -0.874193 8 N dxz
109 -0.815417 4 N dyz 115 0.638981 4 N dyz
206 0.596258 8 N dyz 212 -0.468426 8 N dyz
195 0.439465 8 N px 97 -0.398979 4 N s
Vector 270 Occ=0.000000D+00 E= 4.967081D+00
MO Center= 1.1D+00, 1.7D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.849597 6 C s 97 -3.721775 4 N s
194 -2.618110 8 N s 43 -1.754358 2 C s
132 -1.655682 6 C s 39 -1.611393 2 C s
192 1.444721 8 N py 165 -1.361050 7 O s
95 -1.273886 4 N py 112 -1.218036 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.986343D+00
MO Center= 7.7D-01, -6.3D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.533445 8 N dyz 212 -1.228175 8 N dyz
109 0.665552 4 N dyz 204 -0.594090 8 N dxz
251 0.582559 10 C dyz 194 0.559746 8 N s
265 0.531748 11 O pz 261 -0.521337 11 O pz
210 0.480185 8 N dxz 115 -0.455048 4 N dyz
Vector 272 Occ=0.000000D+00 E= 4.995349D+00
MO Center= 1.1D+00, 8.2D-01, -7.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.462161 4 N dyz 115 -1.260274 4 N dyz
164 0.784966 7 O pz 168 -0.712381 7 O pz
152 0.665822 6 C dxz 160 -0.647181 7 O pz
107 0.612438 4 N dxz 86 0.512753 3 C dyz
113 -0.502216 4 N dxz 261 0.359744 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045076D+00
MO Center= -1.0D+00, 1.3D+00, 9.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.783539 8 N s 40 2.681580 2 C px
233 -2.227919 10 C s 66 2.169426 3 C py
97 2.040946 4 N s 37 1.663679 2 C py
64 -1.597232 3 C s 198 1.601596 8 N s
137 1.534360 6 C px 234 -1.514120 10 C px
Vector 274 Occ=0.000000D+00 E= 5.060883D+00
MO Center= -1.8D+00, -1.4D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.231072 1 C pz 22 -1.012452 1 C dyz
303 0.814794 14 H s 20 -0.808712 1 C dxz
293 -0.779390 13 H s 204 -0.750887 8 N dxz
210 0.678380 8 N dxz 308 0.620561 14 H pz
113 -0.615267 4 N dxz 298 0.613971 13 H pz
Vector 275 Occ=0.000000D+00 E= 5.074812D+00
MO Center= 3.2D-01, -5.5D-01, -4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.970487 11 O pz 107 0.826565 4 N dxz
113 -0.792607 4 N dxz 164 -0.793695 7 O pz
257 -0.776043 11 O pz 240 -0.685500 10 C pz
210 0.669572 8 N dxz 265 -0.666862 11 O pz
204 -0.654767 8 N dxz 160 0.635503 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.090749D+00
MO Center= 1.8D+00, 2.0D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.964821 4 N s 138 -2.269083 6 C py
194 -2.231771 8 N s 43 1.198053 2 C s
163 -1.157941 7 O py 198 -1.117637 8 N s
167 1.089358 7 O py 103 -1.011780 4 N py
64 -0.949834 3 C s 99 -0.941086 4 N py
Vector 277 Occ=0.000000D+00 E= 5.097784D+00
MO Center= 6.5D-01, -3.5D-01, -5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.127705 4 N s 204 1.091752 8 N dxz
210 -1.091839 8 N dxz 43 0.754183 2 C s
154 -0.707741 6 C dyz 194 -0.705779 8 N s
115 -0.645675 4 N dyz 261 0.626066 11 O pz
109 0.622176 4 N dyz 249 -0.607020 10 C dxz
Vector 278 Occ=0.000000D+00 E= 5.125008D+00
MO Center= 7.4D-01, -3.1D-01, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.092536 8 N dyz 206 1.037057 8 N dyz
152 -0.780302 6 C dxz 164 0.768150 7 O pz
261 0.770341 11 O pz 107 -0.739931 4 N dxz
113 0.742236 4 N dxz 115 0.736659 4 N dyz
109 -0.654938 4 N dyz 55 -0.651040 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.165014D+00
MO Center= -1.7D+00, -1.1D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.496177 8 N s 43 3.197942 2 C s
233 -2.957147 10 C s 54 2.440347 2 C dxy
14 -2.320442 1 C s 44 -1.933314 2 C px
237 -1.887010 10 C s 39 -1.577651 2 C s
8 1.442872 1 C py 234 -1.284979 10 C px
Vector 280 Occ=0.000000D+00 E= 5.218053D+00
MO Center= -9.2D-01, -5.5D-01, 6.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.406524 8 N s 56 2.105063 2 C dyy
248 1.713687 10 C dxy 234 -1.615746 10 C px
53 -1.501594 2 C dxx 209 1.362738 8 N dxy
43 1.314788 2 C s 39 -1.299711 2 C s
14 -1.229454 1 C s 195 -1.164820 8 N px
Vector 281 Occ=0.000000D+00 E= 5.352126D+00
MO Center= 5.7D-01, 1.0D+00, -1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.054455 1 C s 97 -2.880149 4 N s
112 2.710561 4 N dxy 43 -2.151479 2 C s
140 -2.077534 6 C s 68 1.892315 3 C s
54 1.812620 2 C dxy 83 1.773301 3 C dxy
132 1.474796 6 C s 136 -1.473904 6 C s
Vector 282 Occ=0.000000D+00 E= 5.389439D+00
MO Center= 4.6D-01, -1.5D-01, -1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.541336 3 C s 40 -2.715862 2 C px
39 -2.327554 2 C s 14 -2.093575 1 C s
209 2.077137 8 N dxy 112 -1.982943 4 N dxy
136 1.946837 6 C s 194 -1.931963 8 N s
233 1.686706 10 C s 235 1.606627 10 C py
Vector 283 Occ=0.000000D+00 E= 5.439632D+00
MO Center= 5.9D-01, 5.1D-01, -2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.937309 4 N s 14 3.599253 1 C s
233 3.251218 10 C s 43 -3.101349 2 C s
40 -2.058651 2 C px 85 1.963613 3 C dyy
65 -1.911991 3 C px 140 -1.793282 6 C s
94 -1.729173 4 N px 237 1.613055 10 C s
Vector 284 Occ=0.000000D+00 E= 5.509976D+00
MO Center= 9.0D-01, 2.0D-01, -5.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.660221 3 C s 140 -1.966906 6 C s
111 1.865913 4 N dxx 209 -1.792251 8 N dxy
82 -1.646267 3 C dxx 64 -1.565858 3 C s
200 1.568285 8 N py 119 -1.469569 5 H s
216 1.464271 9 H s 112 -1.426854 4 N dxy
Vector 285 Occ=0.000000D+00 E= 5.546767D+00
MO Center= 1.0D+00, -4.2D-02, -4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.469289 4 N s 194 3.458272 8 N s
233 3.148005 10 C s 153 -2.853377 6 C dyy
14 2.595484 1 C s 43 -2.465863 2 C s
64 -2.378862 3 C s 229 -2.224227 10 C s
208 2.046006 8 N dxx 247 -1.959093 10 C dxx
Vector 286 Occ=0.000000D+00 E= 5.605551D+00
MO Center= 5.7D-01, -1.4D-01, -2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.921535 4 N s 198 3.723152 8 N s
101 -2.894167 4 N s 215 2.382511 9 H s
194 -2.273438 8 N s 234 -2.199203 10 C px
118 -2.061949 5 H s 54 2.037928 2 C dxy
41 1.896529 2 C py 85 -1.810917 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.760436D+00
MO Center= 8.2D-01, 2.6D-02, -4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.544207 6 C dxy 41 3.051500 2 C py
68 -2.881976 3 C s 138 -2.852731 6 C py
101 2.606288 4 N s 234 -2.500661 10 C px
195 -2.274264 8 N px 233 2.215835 10 C s
209 -2.048432 8 N dxy 134 -1.966091 6 C py
Vector 288 Occ=0.000000D+00 E= 5.914730D+00
MO Center= 1.1D+00, 2.0D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.724810 4 N s 151 1.825363 6 C dxy
83 1.533527 3 C dxy 209 1.424224 8 N dxy
216 1.427569 9 H s 119 -1.414955 5 H s
138 -1.405975 6 C py 194 -1.363352 8 N s
248 1.334039 10 C dxy 112 1.222905 4 N dxy
Vector 289 Occ=0.000000D+00 E= 6.038224D+00
MO Center= 9.1D-01, 2.6D-01, -4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.094431 8 N dxy 83 2.897786 3 C dxy
248 -2.787801 10 C dxy 112 2.711253 4 N dxy
150 -1.994600 6 C dxx 53 1.919298 2 C dxx
153 1.828771 6 C dyy 313 1.794045 15 H s
165 1.638757 7 O s 56 -1.611331 2 C dyy
Vector 290 Occ=0.000000D+00 E= 6.382939D+00
MO Center= 2.6D-01, -1.1D+00, -4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.252404 8 N s 248 -2.760376 10 C dxy
39 2.591358 2 C s 150 -2.559948 6 C dxx
97 2.505608 4 N s 40 2.453108 2 C px
250 -2.343766 10 C dyy 231 1.934900 10 C py
260 1.835253 11 O py 68 -1.798955 3 C s
Vector 291 Occ=0.000000D+00 E= 6.452591D+00
MO Center= 1.4D+00, -3.8D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.750348 6 C px 150 2.417633 6 C dxx
97 -2.269112 4 N s 162 2.048975 7 O px
231 1.765073 10 C py 179 -1.537484 7 O dxx
43 1.439167 2 C s 132 1.393800 6 C s
260 1.263653 11 O py 250 -1.242052 10 C dyy
Vector 292 Occ=0.000000D+00 E= 6.820903D+00
MO Center= 1.0D+00, -8.3D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.421266 7 O dyz 272 -1.227618 11 O dxz
183 -0.751365 7 O dyz 278 0.646068 11 O dxz
274 0.545616 11 O dyz 154 0.401243 6 C dyz
249 -0.337081 10 C dxz 280 -0.288036 11 O dyz
197 0.207285 8 N pz 57 0.199396 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838875D+00
MO Center= 8.1D-01, -9.6D-01, -9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.342837 7 O dyz 272 1.260349 11 O dxz
183 -0.728506 7 O dyz 278 -0.683738 11 O dxz
274 -0.653997 11 O dyz 154 0.467223 6 C dyz
249 0.438353 10 C dxz 57 -0.349350 2 C dyz
280 0.350660 11 O dyz 210 0.340871 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.900724D+00
MO Center= 1.5D+00, -5.3D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.665480 2 C s 68 -1.056438 3 C s
10 -0.982740 1 C s 150 -0.972860 6 C dxx
165 0.862084 7 O s 153 0.819075 6 C dyy
176 0.820455 7 O dyy 178 -0.748575 7 O dzz
235 -0.718628 10 C py 140 -0.714224 6 C s
Vector 295 Occ=0.000000D+00 E= 6.937093D+00
MO Center= 3.1D-01, -1.3D+00, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.787054 10 C dxy 10 -1.429515 1 C s
43 1.360016 2 C s 209 1.280834 8 N dxy
14 -1.215185 1 C s 56 1.160179 2 C dyy
150 1.017314 6 C dxx 233 0.977440 10 C s
153 -0.947327 6 C dyy 165 -0.920076 7 O s
Vector 296 Occ=0.000000D+00 E= 7.049814D+00
MO Center= 1.6D+00, -5.0D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.613933 7 O dxz 181 -1.174028 7 O dxz
274 1.022937 11 O dyz 280 -0.741620 11 O dyz
152 -0.691051 6 C dxz 272 0.561651 11 O dxz
251 -0.452133 10 C dyz 168 0.408106 7 O pz
278 -0.403334 11 O dxz 265 -0.291482 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.066331D+00
MO Center= 2.8D-01, -1.3D+00, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.500827 11 O dyz 175 -1.148077 7 O dxz
280 -1.106079 11 O dyz 181 0.847357 7 O dxz
251 -0.730766 10 C dyz 272 0.677401 11 O dxz
152 0.609291 6 C dxz 278 -0.503378 11 O dxz
55 0.445569 2 C dxz 265 -0.433807 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.320000D+00
MO Center= 1.3D+00, -6.6D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.043541 6 C dxy 165 1.949090 7 O s
262 1.856539 11 O s 194 1.620388 8 N s
250 -1.597737 10 C dyy 174 -1.399141 7 O dxy
180 1.383016 7 O dxy 14 -1.332836 1 C s
68 -1.138213 3 C s 271 -1.135782 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329518D+00
MO Center= 1.6D+00, -4.4D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.961248 11 O s 165 2.406417 7 O s
151 -2.319116 6 C dxy 97 1.712618 4 N s
250 -1.667725 10 C dyy 174 1.395408 7 O dxy
180 -1.389610 7 O dxy 166 -1.241970 7 O px
264 1.238243 11 O py 153 -1.231617 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.342640D+00
MO Center= -4.9D-01, -1.8D+00, -3.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.911164 11 O s 247 -2.148227 10 C dxx
39 1.983877 2 C s 248 -1.642641 10 C dxy
10 -1.625072 1 C s 264 1.616465 11 O py
43 -1.175495 2 C s 97 1.180496 4 N s
165 1.165959 7 O s 235 1.114803 10 C py
Vector 301 Occ=0.000000D+00 E= 7.379232D+00
MO Center= 1.2D+00, -6.9D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.050306 7 O s 262 -5.593434 11 O s
39 4.616245 2 C s 235 -3.537078 10 C py
137 -2.851848 6 C px 166 -2.678169 7 O px
150 -2.556484 6 C dxx 250 2.139421 10 C dyy
68 -2.070148 3 C s 264 -2.030574 11 O py
Vector 302 Occ=0.000000D+00 E= 8.655436D+00
MO Center= -8.4D-01, 8.0D-01, 7.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.104062 3 C s 35 4.969894 2 C s
43 -4.619353 2 C s 14 4.536708 1 C s
64 4.335829 3 C s 39 3.873688 2 C s
237 2.561766 10 C s 52 -2.241185 2 C dzz
47 -2.225788 2 C dxx 81 -2.233833 3 C dzz
Vector 303 Occ=0.000000D+00 E= 8.823156D+00
MO Center= 9.6D-01, -2.3D-02, -6.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.370240 6 C s 132 4.730164 6 C s
233 -3.300925 10 C s 229 -3.018047 10 C s
150 -2.737480 6 C dxx 144 -2.625730 6 C dxx
149 -2.604744 6 C dzz 147 -2.574882 6 C dyy
155 -2.412494 6 C dzz 153 -2.361857 6 C dyy
Vector 304 Occ=0.000000D+00 E= 8.825401D+00
MO Center= -2.4D+00, 2.4D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.234261 1 C s 6 6.248768 1 C s
43 -4.928405 2 C s 14 4.742021 1 C s
21 -3.056439 1 C dyy 23 -3.064590 1 C dzz
18 -3.018838 1 C dxx 27 -2.551395 1 C dyy
29 -2.456404 1 C dzz 136 -2.431500 6 C s
Vector 305 Occ=0.000000D+00 E= 8.852055D+00
MO Center= 2.0D-02, -3.2D-01, 7.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.709554 10 C s 136 5.655535 6 C s
229 4.383182 10 C s 43 -3.497787 2 C s
14 3.029788 1 C s 132 2.818165 6 C s
198 -2.600464 8 N s 244 -2.374182 10 C dyy
241 -2.330235 10 C dxx 246 -2.335039 10 C dzz
Vector 306 Occ=0.000000D+00 E= 8.966457D+00
MO Center= -9.5D-01, 4.5D-01, 7.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.780692 2 C s 68 -6.615498 3 C s
233 -5.470020 10 C s 35 3.818231 2 C s
10 -3.305903 1 C s 64 -3.222848 3 C s
43 -2.738519 2 C s 52 -2.157044 2 C dzz
47 -2.115949 2 C dxx 50 -2.125793 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286911D+01
MO Center= 8.8D-01, 1.3D+00, -3.8D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.523449 4 N s 93 5.915292 4 N s
110 -3.196557 4 N dzz 111 -3.149811 4 N dxx
105 -3.127132 4 N dxx 108 -3.135114 4 N dyy
114 -3.102579 4 N dyy 116 -2.881728 4 N dzz
194 2.846869 8 N s 233 -2.390868 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289636D+01
MO Center= 9.0D-01, -7.6D-01, -3.6D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.823719 8 N s 190 5.910632 8 N s
207 -3.196723 8 N dzz 202 -3.138021 8 N dxx
211 -3.148149 8 N dyy 205 -3.125989 8 N dyy
208 -3.132254 8 N dxx 213 -2.905935 8 N dzz
68 -2.005577 3 C s 101 1.886115 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784548D+01
MO Center= 2.6D+00, 1.5D-01, -2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.587890 7 O s 161 7.283639 7 O s
173 -3.226412 7 O dxx 176 -3.211614 7 O dyy
178 -3.223799 7 O dzz 182 -2.811029 7 O dyy
184 -2.775846 7 O dzz 179 -2.675110 7 O dxx
43 2.630004 2 C s 137 -2.235799 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789431D+01
MO Center= -7.9D-01, -2.0D+00, 1.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.170122 11 O s 258 7.173532 11 O s
273 -3.233488 11 O dyy 270 -3.217314 11 O dxx
275 -3.221057 11 O dzz 276 -2.860300 11 O dxx
281 -2.861626 11 O dzz 235 2.810282 10 C py
279 -2.750372 11 O dyy 39 -2.506163 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546348D+01
MO Center= -9.3D-01, 5.7D-01, 7.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.974727 2 C s 14 6.590480 1 C s
68 5.295549 3 C s 39 5.047671 2 C s
35 4.702962 2 C s 237 3.782966 10 C s
136 3.734369 6 C s 64 3.570868 3 C s
31 -3.383889 2 C s 233 3.344697 10 C s
Vector 312 Occ=0.000000D+00 E= 3.564336D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.743629 1 C s 6 5.430845 1 C s
39 -4.949933 2 C s 2 -4.238964 1 C s
136 -4.032605 6 C s 14 2.897654 1 C s
27 -2.830227 1 C dyy 29 -2.632581 1 C dzz
21 -2.602949 1 C dyy 23 -2.614566 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598287D+01
MO Center= -4.7D-01, 1.1D-01, 4.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.381117 10 C s 68 -4.723467 3 C s
229 3.900695 10 C s 43 -3.514998 2 C s
14 3.457281 1 C s 64 -3.473411 3 C s
225 -3.246491 10 C s 60 2.952594 3 C s
136 2.898985 6 C s 198 -2.693330 8 N s
Vector 314 Occ=0.000000D+00 E= 3.599972D+01
MO Center= 6.6D-01, 6.2D-04, -4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.435781 6 C s 43 -4.165480 2 C s
233 -4.112644 10 C s 132 4.002711 6 C s
128 -3.676103 6 C s 150 -2.980500 6 C dxx
153 -2.884573 6 C dyy 155 -2.731244 6 C dzz
229 -2.414826 10 C s 149 -2.340277 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.637193D+01
MO Center= -3.0D-01, 2.8D-01, 3.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.571533 2 C s 233 -6.563079 10 C s
68 -5.697628 3 C s 136 -5.180741 6 C s
35 3.627207 2 C s 31 -2.812602 2 C s
43 -2.820855 2 C s 64 -2.642127 3 C s
132 -2.614033 6 C s 14 2.237088 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151895D+01
MO Center= 8.9D-01, 5.2D-01, -3.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.131523 4 N s 194 6.994640 8 N s
89 -3.544088 4 N s 93 3.278684 4 N s
136 -3.177505 6 C s 68 -3.058922 3 C s
111 -2.990492 4 N dxx 114 -2.914026 4 N dyy
186 -2.829442 8 N s 233 -2.805405 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198672D+01
MO Center= 8.9D-01, 1.3D-02, -3.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.215074 8 N s 97 -5.263002 4 N s
186 -3.576011 8 N s 190 3.576362 8 N s
93 -3.160071 4 N s 89 2.857490 4 N s
208 -2.845736 8 N dxx 101 2.796377 4 N s
211 -2.801007 8 N dyy 198 -2.752135 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758364D+01
MO Center= 2.7D+00, 1.7D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.756565 7 O s 161 5.004008 7 O s
157 -4.258705 7 O s 43 2.968001 2 C s
156 2.648015 7 O s 182 -2.597964 7 O dyy
184 -2.565409 7 O dzz 179 -2.502616 7 O dxx
137 -2.487999 6 C px 194 -2.350479 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781082D+01
MO Center= -8.2D-01, -2.0D+00, 1.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.439988 11 O s 258 4.916962 11 O s
254 -4.276559 11 O s 235 3.144508 10 C py
39 -2.899928 2 C s 276 -2.674534 11 O dxx
281 -2.669800 11 O dzz 253 2.652075 11 O s
279 -2.590749 11 O dyy 273 -2.348604 11 O dyy
center of mass
--------------
x = 0.11879777 y = -0.05271648 z = -0.00857459
moments of inertia (a.u.)
------------------
599.557618273424 -149.978428225169 85.001225502349
-149.978428225169 1252.530939442166 3.421886538706
85.001225502349 3.421886538706 1828.788376144733
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.711154 -0.620778 -0.620778 0.530403
1 0 1 0 1.589855 0.807598 0.807598 -0.025341
1 0 0 1 0.090755 0.068510 0.068510 -0.046265
2 2 0 0 -45.763253 -363.452410 -363.452410 681.141568
2 1 1 0 -4.244411 -36.292447 -36.292447 68.340482
2 1 0 1 0.538633 23.426758 23.426758 -46.314884
2 0 2 0 -36.782628 -179.317619 -179.317619 321.852610
2 0 1 1 0.219576 0.646358 0.646358 -1.073141
2 0 0 2 -39.169281 -23.991942 -23.991942 8.814602
Line search:
step= 1.00 grad=-5.2D-03 hess= 2.3D-03 energy= -454.294614 mode=downhill
new step= 1.12 predicted energy= -454.294645
--------
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 -2.71098147 0.22085979 0.17888667
2 C 6.0000 -1.21910091 0.27737303 0.09429625
3 C 6.0000 -0.49632003 1.41343160 0.06146409
4 N 7.0000 0.88498602 1.41811048 -0.03833784
5 H 1.0000 1.40060331 2.27601478 -0.08213094
6 C 6.0000 1.65432730 0.27663048 -0.10970525
7 O 8.0000 2.86309694 0.29259776 -0.22589648
8 N 7.0000 0.90295772 -0.88387290 -0.03701840
9 H 1.0000 1.42837596 -1.74596374 -0.09155728
10 C 6.0000 -0.48666997 -0.99951951 0.02980519
11 O 8.0000 -1.01577842 -2.09445332 0.03127699
12 H 1.0000 -3.13427669 1.22243065 0.24818121
13 H 1.0000 -3.03310978 -0.34722786 1.05062851
14 H 1.0000 -3.13283049 -0.26651824 -0.69968902
15 H 1.0000 -0.95725858 2.38920972 0.10319540
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.5775447254
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5918386947 -0.0275592548 -0.0516651717
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.57671E-06
Largest S eigenvalue : 8.34010E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.58D-06 8.34D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 1975.1
Time prior to 1st pass: 1975.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2946238083 -8.94D+02 5.64D-05 2.17D-04 2057.0
d= 0,ls=0.0,diis 2 -454.2946492643 -2.55D-05 1.93D-05 2.98D-05 2139.0
d= 0,ls=0.0,diis 3 -454.2946404157 8.85D-06 1.60D-05 1.20D-04 2220.9
d= 0,ls=0.0,diis 4 -454.2946517530 -1.13D-05 2.75D-06 2.25D-06 2302.8
d= 0,ls=0.0,diis 5 -454.2946519422 -1.89D-07 8.37D-07 2.43D-07 2384.7
Total DFT energy = -454.294651942218
One electron energy = -1488.443720921000
Coulomb energy = 655.057921448374
Exchange-Corr. energy = -60.486397194993
Nuclear repulsion energy = 439.577544725401
Numeric. integr. density = 65.999964135397
Total iterative time = 409.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911785D+01
MO Center= 2.9D+00, 2.9D-01, -2.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463300 7 O s
165 0.044111 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911510D+01
MO Center= -1.0D+00, -2.1D+00, 3.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047060 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439487D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559198 4 N s 89 0.457120 4 N s
97 0.058607 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438115D+01
MO Center= 9.0D-01, -8.8D-01, -3.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559188 8 N s 186 0.457103 8 N s
194 0.066651 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033493D+01
MO Center= 1.7D+00, 2.8D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565322 6 C s 128 0.452881 6 C s
136 0.075953 6 C s 132 0.026875 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030165D+01
MO Center= -4.9D-01, -1.0D+00, 3.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565294 10 C s 225 0.452868 10 C s
233 0.064010 10 C s 229 0.028883 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025875D+01
MO Center= -5.0D-01, 1.4D+00, 6.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565199 3 C s 60 0.452724 3 C s
68 0.056308 3 C s 64 0.032879 3 C s
Vector 8 Occ=2.000000D+00 E=-1.021073D+01
MO Center= -1.2D+00, 2.8D-01, 9.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565167 2 C s 31 0.452648 2 C s
39 0.057621 2 C s 43 -0.053285 2 C s
14 0.046548 1 C s 35 0.033611 2 C s
Vector 9 Occ=2.000000D+00 E=-1.018609D+01
MO Center= -2.7D+00, 2.2D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452809 1 C s
10 0.056960 1 C s 6 0.037719 1 C s
43 -0.035183 2 C s 14 0.034014 1 C s
Vector 10 Occ=2.000000D+00 E=-1.091587D+00
MO Center= 1.6D+00, 8.1D-02, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.328584 7 O s 132 0.246261 6 C s
165 0.217601 7 O s 190 0.198207 8 N s
93 0.187691 4 N s 258 0.132919 11 O s
157 -0.113487 7 O s 136 0.111688 6 C s
229 0.109001 10 C s 128 -0.106999 6 C s
Vector 11 Occ=2.000000D+00 E=-1.059996D+00
MO Center= -2.2D-01, -1.3D+00, -8.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.407705 11 O s 262 0.296943 11 O s
229 0.212194 10 C s 161 -0.188245 7 O s
165 -0.148959 7 O s 254 -0.141247 11 O s
233 0.105405 10 C s 225 -0.096243 10 C s
253 -0.091718 11 O s 260 0.091084 11 O py
Vector 12 Occ=2.000000D+00 E=-9.915053D-01
MO Center= 1.1D+00, 7.1D-01, -6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.364322 4 N s 161 -0.284477 7 O s
165 -0.198046 7 O s 64 0.159344 3 C s
97 0.148733 4 N s 190 0.124976 8 N s
89 -0.122580 4 N s 133 -0.122453 6 C px
258 -0.123002 11 O s 129 -0.098555 6 C px
Vector 13 Occ=2.000000D+00 E=-9.407905D-01
MO Center= 7.2D-01, -3.6D-01, -3.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.418479 8 N s 93 -0.230086 4 N s
194 0.194921 8 N s 258 -0.177493 11 O s
186 -0.143181 8 N s 97 -0.126344 4 N s
262 -0.117434 11 O s 134 -0.095551 6 C py
185 -0.093891 8 N s 230 0.088539 10 C px
Vector 14 Occ=2.000000D+00 E=-8.303905D-01
MO Center= -9.4D-01, 4.9D-01, 7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335304 2 C s 64 0.229747 3 C s
6 0.196163 1 C s 39 0.137389 2 C s
14 0.136305 1 C s 93 -0.136455 4 N s
43 -0.131055 2 C s 31 -0.127520 2 C s
229 0.102590 10 C s 68 0.086806 3 C s
Vector 15 Occ=2.000000D+00 E=-7.284163D-01
MO Center= -1.1D+00, 6.1D-01, 8.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.312000 1 C s 64 -0.264204 3 C s
132 0.160231 6 C s 94 0.139069 4 N px
10 0.119057 1 C s 2 -0.115108 1 C s
68 -0.100833 3 C s 161 -0.100268 7 O s
36 -0.095758 2 C px 90 0.093779 4 N px
Vector 16 Occ=2.000000D+00 E=-6.903764D-01
MO Center= -3.0D-01, 1.6D-01, 3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.207121 10 C s 6 0.198539 1 C s
35 -0.121585 2 C s 95 0.117376 4 N py
190 0.113817 8 N s 64 0.111830 3 C s
215 0.111806 9 H s 191 0.110868 8 N px
132 -0.098464 6 C s 231 -0.098335 10 C py
Vector 17 Occ=2.000000D+00 E=-6.763614D-01
MO Center= 6.0D-01, -1.1D-02, -2.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.233760 6 C s 229 -0.215732 10 C s
191 0.172976 8 N px 258 0.146895 11 O s
192 0.140197 8 N py 95 -0.133386 4 N py
64 0.127880 3 C s 262 0.127852 11 O s
118 -0.121712 5 H s 187 0.114765 8 N px
Vector 18 Occ=2.000000D+00 E=-5.845534D-01
MO Center= -1.0D-01, 6.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.214902 4 N px 35 0.204745 2 C s
65 -0.181721 3 C px 90 0.145544 4 N px
6 -0.139722 1 C s 61 -0.127385 3 C px
118 0.127406 5 H s 191 0.107469 8 N px
215 0.101518 9 H s 98 0.098659 4 N px
Vector 19 Occ=2.000000D+00 E=-5.772728D-01
MO Center= -4.8D-02, 1.7D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.166296 6 C py 37 0.162132 2 C py
95 -0.160713 4 N py 230 0.161301 10 C px
191 -0.137487 8 N px 130 0.114701 6 C py
64 0.113374 3 C s 33 0.111472 2 C py
91 -0.110114 4 N py 226 0.109558 10 C px
Vector 20 Occ=2.000000D+00 E=-5.334102D-01
MO Center= 4.1D-01, 3.7D-01, -6.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215951 8 N py 215 -0.174610 9 H s
66 0.149344 3 C py 188 0.147883 8 N py
313 0.137207 15 H s 214 -0.128127 9 H s
95 0.126713 4 N py 65 -0.110506 3 C px
118 0.111058 5 H s 312 0.109572 15 H s
Vector 21 Occ=2.000000D+00 E=-4.949630D-01
MO Center= 7.3D-01, 1.1D-01, -4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198077 6 C pz 193 0.174827 8 N pz
96 0.172643 4 N pz 197 0.142539 8 N pz
100 0.139375 4 N pz 131 0.131575 6 C pz
232 0.127567 10 C pz 164 0.122434 7 O pz
189 0.114841 8 N pz 92 0.113412 4 N pz
Vector 22 Occ=2.000000D+00 E=-4.855050D-01
MO Center= -1.3D-01, 1.1D-01, 7.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.180659 11 O s 262 -0.180496 11 O s
66 0.173219 3 C py 260 0.166587 11 O py
229 0.147666 10 C s 313 0.139739 15 H s
62 0.126912 3 C py 165 -0.120444 7 O s
264 0.119887 11 O py 256 0.119163 11 O py
Vector 23 Occ=2.000000D+00 E=-4.548742D-01
MO Center= 1.9D+00, 4.0D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.298129 7 O px 165 0.291406 7 O s
161 0.227355 7 O s 158 0.214216 7 O px
133 -0.204718 6 C px 166 0.194416 7 O px
129 -0.140056 6 C px 14 0.134519 1 C s
132 -0.131325 6 C s 43 -0.119044 2 C s
Vector 24 Occ=2.000000D+00 E=-4.412251D-01
MO Center= -1.1D+00, -9.9D-01, 9.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.239396 11 O s 260 0.228634 11 O py
231 -0.177071 10 C py 258 -0.170732 11 O s
256 0.163842 11 O py 264 0.147434 11 O py
259 0.146029 11 O px 8 0.129372 1 C py
227 -0.120204 10 C py 255 0.103969 11 O px
Vector 25 Occ=2.000000D+00 E=-4.394551D-01
MO Center= -1.4D+00, -6.6D-02, 3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219214 1 C pz 303 -0.162862 14 H s
5 0.156660 1 C pz 13 0.137685 1 C pz
293 0.136030 13 H s 135 -0.124582 6 C pz
38 0.115709 2 C pz 302 -0.115369 14 H s
164 -0.112804 7 O pz 232 0.097421 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.192952D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.246633 1 C px 36 -0.238093 2 C px
3 0.169795 1 C px 32 -0.161600 2 C px
40 -0.138665 2 C px 11 0.136852 1 C px
35 0.109006 2 C s 94 -0.103467 4 N px
43 0.092796 2 C s 230 0.092645 10 C px
Vector 27 Occ=2.000000D+00 E=-4.109668D-01
MO Center= -6.9D-01, -6.2D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.213243 11 O pz 232 0.202674 10 C pz
265 0.177468 11 O pz 96 -0.146835 4 N pz
257 0.145320 11 O pz 9 -0.140250 1 C pz
193 0.137530 8 N pz 228 0.136058 10 C pz
236 0.123220 10 C pz 100 -0.118654 4 N pz
Vector 28 Occ=2.000000D+00 E=-3.994768D-01
MO Center= -2.2D+00, 1.9D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.243682 1 C py 283 0.218326 12 H s
4 0.175126 1 C py 282 0.155049 12 H s
12 0.151091 1 C py 231 0.133400 10 C py
284 0.123113 12 H s 259 -0.109494 11 O px
37 -0.107456 2 C py 293 -0.106388 13 H s
Vector 29 Occ=2.000000D+00 E=-3.707163D-01
MO Center= 4.7D-01, 6.8D-01, -2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209145 4 N pz 164 -0.201550 7 O pz
67 0.196153 3 C pz 100 0.180572 4 N pz
168 -0.169262 7 O pz 71 0.140611 3 C pz
92 0.137546 4 N pz 160 -0.137545 7 O pz
63 0.130065 3 C pz 135 -0.117551 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.089925D-01
MO Center= 1.9D+00, -4.4D-02, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.360018 7 O py 167 0.323031 7 O py
159 0.250107 7 O py 151 0.148444 6 C dxy
190 0.127875 8 N s 259 -0.125127 11 O px
263 -0.111601 11 O px 260 0.104963 11 O py
264 0.089527 11 O py 255 -0.087309 11 O px
Vector 31 Occ=2.000000D+00 E=-3.008756D-01
MO Center= 8.0D-01, -9.1D-01, -6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.301316 8 N pz 197 0.277715 8 N pz
261 -0.240475 11 O pz 164 -0.211606 7 O pz
265 -0.210708 11 O pz 189 0.198898 8 N pz
168 -0.184141 7 O pz 257 -0.164259 11 O pz
160 -0.144731 7 O pz 201 0.074489 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.805308D-01
MO Center= -2.4D-01, -1.4D+00, -1.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327039 11 O px 263 0.305566 11 O px
255 0.227803 11 O px 163 0.178062 7 O py
167 0.167008 7 O py 260 -0.159020 11 O py
264 -0.147483 11 O py 191 0.126513 8 N px
159 0.123202 7 O py 256 -0.110083 11 O py
Vector 33 Occ=2.000000D+00 E=-2.564357D-01
MO Center= -2.0D-01, 4.9D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.242499 2 C pz 96 -0.227402 4 N pz
100 -0.228043 4 N pz 42 0.207328 2 C pz
71 0.164728 3 C pz 67 0.162199 3 C pz
164 0.160942 7 O pz 34 0.159843 2 C pz
92 -0.151046 4 N pz 168 0.148091 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.651251D-02
MO Center= -5.1D-01, 2.4D-01, 5.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.591975 2 C pz 75 -0.553843 3 C pz
71 -0.407226 3 C pz 236 0.279386 10 C pz
67 -0.264297 3 C pz 42 0.249290 2 C pz
104 0.218019 4 N pz 232 0.205570 10 C pz
17 -0.196825 1 C pz 265 -0.185014 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.415423D-02
MO Center= -3.6D-02, 2.9D+00, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -2.403285 15 H s 14 2.343890 1 C s
237 1.707827 10 C s 74 1.521642 3 C py
43 -1.358199 2 C s 120 -1.053172 5 H s
44 0.901154 2 C px 72 0.620205 3 C s
239 0.622399 10 C py 73 -0.544133 3 C px
Vector 36 Occ=0.000000D+00 E=-6.045818D-03
MO Center= 8.8D-01, 1.7D-02, -7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.612809 2 C pz 139 0.528368 6 C pz
14 -0.340087 1 C s 135 0.331502 6 C pz
75 -0.317448 3 C pz 240 -0.314015 10 C pz
236 -0.308477 10 C pz 43 0.297831 2 C s
168 -0.249798 7 O pz 131 0.218657 6 C pz
Vector 37 Occ=0.000000D+00 E=-3.165116D-03
MO Center= -2.4D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.459134 1 C s 43 -4.898158 2 C s
237 2.829631 10 C s 285 -1.603997 12 H s
295 -1.205155 13 H s 305 -1.203979 14 H s
120 1.172768 5 H s 72 -1.028055 3 C s
239 0.927747 10 C py 10 0.801405 1 C s
Vector 38 Occ=0.000000D+00 E= 4.454985D-03
MO Center= 5.9D-01, -7.4D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.880052 2 C s 217 -1.652021 9 H s
315 1.655931 15 H s 101 1.479406 4 N s
140 -1.359525 6 C s 14 -1.301220 1 C s
44 -1.297548 2 C px 237 -1.179628 10 C s
285 1.076249 12 H s 238 0.850763 10 C px
Vector 39 Occ=0.000000D+00 E= 2.554579D-02
MO Center= -3.2D-01, 3.4D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.760330 1 C s 43 -3.766537 2 C s
315 3.247657 15 H s 217 1.975527 9 H s
120 -1.884879 5 H s 72 -1.695802 3 C s
305 -1.685714 14 H s 74 -1.615446 3 C py
295 -1.290051 13 H s 198 1.184079 8 N s
Vector 40 Occ=0.000000D+00 E= 2.834530D-02
MO Center= -1.6D+00, 2.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.055376 13 H s 305 -1.866751 14 H s
75 1.108841 3 C pz 46 -0.949904 2 C pz
43 0.563177 2 C s 143 0.545537 6 C pz
240 0.527743 10 C pz 315 -0.441377 15 H s
104 -0.424221 4 N pz 14 -0.412374 1 C s
Vector 41 Occ=0.000000D+00 E= 3.735734D-02
MO Center= -1.2D+00, 7.9D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.840449 1 C s 43 -10.191427 2 C s
237 5.413356 10 C s 285 -3.126097 12 H s
315 3.134980 15 H s 44 3.019370 2 C px
15 2.433855 1 C px 45 2.417317 2 C py
72 -2.077723 3 C s 101 -2.061568 4 N s
Vector 42 Occ=0.000000D+00 E= 4.660817D-02
MO Center= -7.5D-01, 3.5D-01, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.666976 1 C s 43 -4.412398 2 C s
285 4.035872 12 H s 237 3.549885 10 C s
315 -2.404828 15 H s 44 2.365584 2 C px
198 -1.878904 8 N s 15 1.860918 1 C px
295 -1.786412 13 H s 239 1.532136 10 C py
Vector 43 Occ=0.000000D+00 E= 5.327635D-02
MO Center= -1.2D+00, 1.9D-01, -9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.264139 14 H s 295 3.039752 13 H s
17 -1.744068 1 C pz 46 1.726733 2 C pz
75 -1.317999 3 C pz 143 -1.008302 6 C pz
240 -1.007314 10 C pz 14 0.704897 1 C s
201 0.582989 8 N pz 104 0.407410 4 N pz
Vector 44 Occ=0.000000D+00 E= 6.809206D-02
MO Center= -4.8D-01, 3.0D-01, -9.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.563949 1 C pz 295 -1.382051 13 H s
75 1.292323 3 C pz 305 1.147430 14 H s
143 -0.947351 6 C pz 46 -0.828208 2 C pz
240 -0.831847 10 C pz 43 0.528480 2 C s
294 -0.367710 13 H s 239 -0.356472 10 C py
Vector 45 Occ=0.000000D+00 E= 7.223695D-02
MO Center= 5.0D-01, 2.0D-01, 1.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.577237 15 H s 43 5.093963 2 C s
285 4.073452 12 H s 74 2.969184 3 C py
72 2.945107 3 C s 141 -2.736280 6 C px
101 -2.620297 4 N s 14 -2.148742 1 C s
295 -1.541418 13 H s 198 -1.499823 8 N s
Vector 46 Occ=0.000000D+00 E= 7.403760D-02
MO Center= -5.5D-01, 8.2D-01, 5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.358814 2 C s 14 -17.702020 1 C s
237 -9.320440 10 C s 44 -7.886417 2 C px
72 6.124385 3 C s 15 -4.773377 1 C px
45 -3.386965 2 C py 101 -3.178288 4 N s
140 3.051178 6 C s 73 3.028256 3 C px
Vector 47 Occ=0.000000D+00 E= 8.259651D-02
MO Center= -1.1D+00, 7.8D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.946303 1 C s 43 -15.375124 2 C s
237 9.318259 10 C s 315 -7.370068 15 H s
44 7.053586 2 C px 74 6.879782 3 C py
140 -5.450835 6 C s 15 5.349505 1 C px
239 5.302185 10 C py 45 2.355538 2 C py
Vector 48 Occ=0.000000D+00 E= 9.345209D-02
MO Center= -5.4D-01, 2.0D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.633934 6 C s 315 -5.270872 15 H s
74 4.852726 3 C py 73 -2.988892 3 C px
120 -2.840463 5 H s 101 -2.425679 4 N s
237 2.239446 10 C s 72 2.225755 3 C s
238 -1.955222 10 C px 44 1.930663 2 C px
Vector 49 Occ=0.000000D+00 E= 9.756741D-02
MO Center= -7.6D-01, 2.7D-01, -7.0D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.866770 1 C pz 46 -1.049937 2 C pz
140 1.051269 6 C s 294 -1.022532 13 H s
295 -0.989927 13 H s 304 0.944185 14 H s
73 -0.822630 3 C px 305 0.604973 14 H s
315 -0.461066 15 H s 236 -0.445964 10 C pz
Vector 50 Occ=0.000000D+00 E= 1.084372D-01
MO Center= -4.9D-03, -3.8D-01, -5.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.738683 8 N s 73 6.926124 3 C px
101 -6.903824 4 N s 43 5.356440 2 C s
237 -5.158883 10 C s 140 -5.132261 6 C s
14 -5.079311 1 C s 120 -4.118379 5 H s
45 3.963445 2 C py 217 3.096272 9 H s
Vector 51 Occ=0.000000D+00 E= 1.126548D-01
MO Center= 8.5D-02, -5.0D-01, -9.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.857629 14 H s 295 -2.652475 13 H s
240 2.630478 10 C pz 143 -1.689131 6 C pz
17 1.660442 1 C pz 46 -1.531825 2 C pz
14 -1.160127 1 C s 43 1.151636 2 C s
75 0.944916 3 C pz 238 0.803235 10 C px
Vector 52 Occ=0.000000D+00 E= 1.140713D-01
MO Center= -1.8D+00, 1.5D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.649184 1 C s 43 -9.177702 2 C s
238 -6.380921 10 C px 237 4.103464 10 C s
285 -3.944568 12 H s 198 3.892732 8 N s
217 3.806067 9 H s 45 3.769914 2 C py
295 -2.665718 13 H s 305 -2.463450 14 H s
Vector 53 Occ=0.000000D+00 E= 1.197679D-01
MO Center= 2.8D-01, 3.6D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.855178 1 C s 140 -7.310465 6 C s
73 5.921835 3 C px 237 4.851000 10 C s
142 -4.276908 6 C py 141 4.193098 6 C px
74 3.496157 3 C py 315 -2.778862 15 H s
72 2.745588 3 C s 266 -2.149525 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222569D-01
MO Center= -1.1D+00, 5.6D-01, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.573414 1 C pz 295 -4.487166 13 H s
43 -4.206286 2 C s 305 4.031079 14 H s
14 2.461480 1 C s 45 1.629696 2 C py
46 -1.503576 2 C pz 238 -1.427817 10 C px
44 1.403321 2 C px 143 1.140352 6 C pz
Vector 55 Occ=0.000000D+00 E= 1.268757D-01
MO Center= -3.3D-01, -4.0D-01, 7.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.537821 2 C s 14 -13.325700 1 C s
45 -9.417283 2 C py 238 9.450519 10 C px
44 -7.178013 2 C px 142 5.403687 6 C py
72 4.606833 3 C s 15 -4.185493 1 C px
237 -3.998808 10 C s 285 -3.718062 12 H s
Vector 56 Occ=0.000000D+00 E= 1.334459D-01
MO Center= 1.5D-01, -2.1D-01, -3.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.984864 1 C s 140 -7.836894 6 C s
73 4.466789 3 C px 141 4.457044 6 C px
237 4.262689 10 C s 315 4.280385 15 H s
120 -3.555197 5 H s 238 3.310086 10 C px
16 -3.192851 1 C py 295 -2.995667 13 H s
Vector 57 Occ=0.000000D+00 E= 1.416194D-01
MO Center= 4.6D-02, 8.7D-01, -3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.178559 2 C s 14 -11.063201 1 C s
72 8.628534 3 C s 315 -8.655061 15 H s
74 5.326652 3 C py 103 -5.167343 4 N py
217 -4.136991 9 H s 68 -3.874702 3 C s
142 -3.759397 6 C py 237 -3.681943 10 C s
Vector 58 Occ=0.000000D+00 E= 1.442329D-01
MO Center= -9.7D-01, -1.0D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.660981 2 C pz 240 -3.503265 10 C pz
75 -3.205492 3 C pz 17 -2.533044 1 C pz
43 -1.937449 2 C s 14 1.636477 1 C s
315 1.365883 15 H s 74 -0.984025 3 C py
44 0.952108 2 C px 72 -0.934547 3 C s
Vector 59 Occ=0.000000D+00 E= 1.534240D-01
MO Center= -1.4D+00, 4.1D-01, 9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.612606 2 C s 14 10.644160 1 C s
140 7.846828 6 C s 285 -6.656314 12 H s
16 4.744487 1 C py 73 4.728051 3 C px
72 -4.199951 3 C s 315 3.980256 15 H s
101 -3.135146 4 N s 237 2.845937 10 C s
Vector 60 Occ=0.000000D+00 E= 1.613408D-01
MO Center= -9.9D-01, 8.1D-01, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.996875 12 H s 43 6.501876 2 C s
315 6.346535 15 H s 74 -6.114351 3 C py
140 -5.842819 6 C s 14 -4.948471 1 C s
15 -4.732113 1 C px 101 3.959410 4 N s
142 -3.925808 6 C py 102 3.484605 4 N px
Vector 61 Occ=0.000000D+00 E= 1.723753D-01
MO Center= -7.1D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.267356 2 C s 14 -20.313195 1 C s
237 -10.953376 10 C s 44 -10.147306 2 C px
239 -6.685489 10 C py 15 -5.584046 1 C px
142 -5.508477 6 C py 72 5.302207 3 C s
140 5.290793 6 C s 74 -4.182793 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738481D-01
MO Center= -1.3D+00, 1.1D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.543657 2 C s 14 -6.959309 1 C s
305 -5.148466 14 H s 295 4.599579 13 H s
44 -4.034124 2 C px 237 -3.939168 10 C s
17 -3.809167 1 C pz 239 -2.530659 10 C py
142 -2.089194 6 C py 104 -1.997200 4 N pz
Vector 63 Occ=0.000000D+00 E= 1.810552D-01
MO Center= -5.5D-01, -9.7D-02, 5.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.395839 1 C s 43 -15.096900 2 C s
238 8.328010 10 C px 45 7.858520 2 C py
237 7.528361 10 C s 15 7.025069 1 C px
198 -6.733347 8 N s 16 -5.472897 1 C py
285 4.625898 12 H s 44 4.572516 2 C px
Vector 64 Occ=0.000000D+00 E= 1.940997D-01
MO Center= -4.7D-01, 2.8D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.226426 2 C s 14 -31.493662 1 C s
237 -18.379980 10 C s 44 -18.223400 2 C px
238 7.862932 10 C px 15 -6.545559 1 C px
239 -6.328723 10 C py 45 -6.126225 2 C py
72 5.878808 3 C s 101 5.181551 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980799D-01
MO Center= 4.3D-01, 3.8D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.208406 4 N s 14 -8.622801 1 C s
198 7.482697 8 N s 43 7.064265 2 C s
140 -6.600859 6 C s 136 -4.949620 6 C s
73 -4.656945 3 C px 74 4.545762 3 C py
315 -4.030920 15 H s 237 -3.771010 10 C s
Vector 66 Occ=0.000000D+00 E= 2.004718D-01
MO Center= -1.2D+00, 1.3D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.250273 2 C s 304 -2.258478 14 H s
294 2.176517 13 H s 75 2.033487 3 C pz
44 -1.933984 2 C px 14 -1.900384 1 C s
101 1.786412 4 N s 240 -1.776217 10 C pz
104 -1.548554 4 N pz 13 -1.510065 1 C pz
Vector 67 Occ=0.000000D+00 E= 2.055200D-01
MO Center= -1.3D+00, 6.8D-02, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 68.744927 1 C s 43 -68.771656 2 C s
237 36.332343 10 C s 44 28.567785 2 C px
15 15.667231 1 C px 45 14.868365 2 C py
140 -14.812324 6 C s 72 -13.019477 3 C s
239 6.182459 10 C py 199 5.973596 8 N px
Vector 68 Occ=0.000000D+00 E= 2.125163D-01
MO Center= 2.5D-01, 2.2D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.867075 2 C s 140 -9.726226 6 C s
238 9.057904 10 C px 72 8.234460 3 C s
73 7.547587 3 C px 102 4.547941 4 N px
74 4.365273 3 C py 44 -4.338233 2 C px
285 4.181339 12 H s 68 3.975153 3 C s
Vector 69 Occ=0.000000D+00 E= 2.131057D-01
MO Center= 4.9D-01, 9.3D-02, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.436485 1 C s 140 -9.544303 6 C s
238 6.934147 10 C px 73 6.196725 3 C px
237 5.546220 10 C s 15 4.143101 1 C px
198 -4.071122 8 N s 72 3.989642 3 C s
74 3.922368 3 C py 102 3.492023 4 N px
Vector 70 Occ=0.000000D+00 E= 2.340063D-01
MO Center= 5.4D-02, 7.2D-01, 6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.073853 1 C s 43 -20.256082 2 C s
140 -17.468261 6 C s 73 8.263110 3 C px
45 6.904377 2 C py 15 6.463881 1 C px
237 6.322662 10 C s 44 6.183444 2 C px
198 6.162759 8 N s 72 -6.093153 3 C s
Vector 71 Occ=0.000000D+00 E= 2.418804D-01
MO Center= -1.9D-01, 1.3D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.114446 1 C s 43 -16.847835 2 C s
73 9.849169 3 C px 45 8.453355 2 C py
101 -8.236438 4 N s 140 -5.934190 6 C s
237 5.908207 10 C s 15 4.920246 1 C px
44 4.186984 2 C px 200 -3.372268 8 N py
Vector 72 Occ=0.000000D+00 E= 2.439886D-01
MO Center= -1.5D-01, -7.0D-02, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.950230 2 C s 14 15.139883 1 C s
44 6.949273 2 C px 237 6.627248 10 C s
74 6.539244 3 C py 238 -6.405832 10 C px
315 -5.558774 15 H s 200 -5.524200 8 N py
103 -5.448559 4 N py 239 4.766949 10 C py
Vector 73 Occ=0.000000D+00 E= 2.602990D-01
MO Center= -1.1D-01, 3.0D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.507716 2 C s 14 -12.489475 1 C s
140 -8.868792 6 C s 238 7.119738 10 C px
237 -6.206707 10 C s 198 -6.018878 8 N s
74 -5.234807 3 C py 285 4.320973 12 H s
44 -4.258018 2 C px 72 3.880786 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630163D-01
MO Center= 1.5D+00, -4.0D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.111143 2 C s 14 -5.912848 1 C s
44 -2.962881 2 C px 237 -2.930310 10 C s
46 -2.120479 2 C pz 45 -1.957134 2 C py
240 1.920473 10 C pz 172 -1.878637 7 O pz
143 1.844914 6 C pz 72 1.579163 3 C s
Vector 75 Occ=0.000000D+00 E= 2.715060D-01
MO Center= 6.8D-01, -2.2D-01, -6.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.952122 2 C s 14 -13.417730 1 C s
44 -11.320144 2 C px 198 9.850868 8 N s
237 -9.759018 10 C s 238 6.844537 10 C px
45 -6.496471 2 C py 101 -6.359073 4 N s
140 -5.783082 6 C s 73 5.163507 3 C px
Vector 76 Occ=0.000000D+00 E= 2.881239D-01
MO Center= 9.0D-01, 6.8D-01, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.066415 4 N s 198 -9.591377 8 N s
238 6.866103 10 C px 74 -6.182761 3 C py
72 -5.979880 3 C s 315 5.324307 15 H s
43 -5.073529 2 C s 73 -4.911514 3 C px
14 4.098421 1 C s 102 -3.539789 4 N px
Vector 77 Occ=0.000000D+00 E= 2.977296D-01
MO Center= 4.8D-01, 8.2D-01, 1.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.746225 8 N s 74 -12.968626 3 C py
315 10.891553 15 H s 14 -9.601877 1 C s
103 8.633877 4 N py 237 -8.055705 10 C s
238 -5.924894 10 C px 119 -4.494073 5 H s
142 4.365406 6 C py 45 4.302165 2 C py
Vector 78 Occ=0.000000D+00 E= 3.024552D-01
MO Center= -4.8D-01, -6.9D-01, 2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.247834 1 C s 238 9.086859 10 C px
198 -7.134049 8 N s 216 5.529914 9 H s
74 5.473614 3 C py 200 5.064117 8 N py
44 -4.945513 2 C px 237 4.745999 10 C s
199 -4.719076 8 N px 15 4.601097 1 C px
Vector 79 Occ=0.000000D+00 E= 3.041291D-01
MO Center= -2.3D-01, -1.4D+00, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.679697 3 C px 140 -9.184398 6 C s
45 8.369623 2 C py 101 -8.336928 4 N s
14 8.075530 1 C s 233 -6.460535 10 C s
239 -6.280348 10 C py 198 6.124515 8 N s
136 -5.328374 6 C s 200 5.130480 8 N py
Vector 80 Occ=0.000000D+00 E= 3.176861D-01
MO Center= 2.8D-02, -9.5D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -4.332741 10 C pz 44 4.273096 2 C px
101 -4.199026 4 N s 10 -3.521455 1 C s
140 -2.899750 6 C s 46 2.857735 2 C pz
43 -2.394452 2 C s 269 2.256243 11 O pz
15 2.156731 1 C px 119 2.147658 5 H s
Vector 81 Occ=0.000000D+00 E= 3.187374D-01
MO Center= -1.9D-01, -3.6D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.898121 2 C px 43 -8.737345 2 C s
101 -6.891105 4 N s 140 -6.126460 6 C s
14 5.697612 1 C s 10 -5.375418 1 C s
103 -4.802193 4 N py 119 4.548114 5 H s
15 4.402456 1 C px 237 4.115635 10 C s
Vector 82 Occ=0.000000D+00 E= 3.289446D-01
MO Center= 2.9D-01, 1.5D-01, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.983769 1 C s 43 -15.880212 2 C s
237 9.521194 10 C s 142 8.210383 6 C py
199 6.551837 8 N px 102 -5.396365 4 N px
72 -5.111258 3 C s 39 -4.181730 2 C s
103 -4.079465 4 N py 119 3.641876 5 H s
Vector 83 Occ=0.000000D+00 E= 3.416261D-01
MO Center= 1.1D+00, -9.1D-02, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.258544 1 C s 140 -25.995386 6 C s
43 -23.469615 2 C s 237 19.904949 10 C s
44 19.231536 2 C px 141 11.053332 6 C px
15 6.543548 1 C px 45 6.150939 2 C py
39 -4.426623 2 C s 199 4.199343 8 N px
Vector 84 Occ=0.000000D+00 E= 3.568397D-01
MO Center= 3.9D-01, 4.4D-02, -8.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.883629 2 C s 14 -12.888409 1 C s
238 11.666828 10 C px 72 7.562744 3 C s
140 -6.573552 6 C s 102 5.995078 4 N px
200 5.753361 8 N py 74 5.413173 3 C py
169 -5.230928 7 O s 45 -4.590055 2 C py
Vector 85 Occ=0.000000D+00 E= 3.647990D-01
MO Center= -6.7D-01, -5.1D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.331779 1 C s 266 -7.797565 11 O s
74 7.480854 3 C py 200 -6.399598 8 N py
198 6.057278 8 N s 237 5.886915 10 C s
142 4.991630 6 C py 216 -4.930194 9 H s
239 4.894770 10 C py 103 -4.624701 4 N py
Vector 86 Occ=0.000000D+00 E= 3.697101D-01
MO Center= 2.2D-01, -3.7D-01, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.361350 2 C s 14 -14.259669 1 C s
103 -9.914972 4 N py 44 -8.646168 2 C px
200 -8.547455 8 N py 237 -8.142036 10 C s
45 -7.368732 2 C py 238 6.484461 10 C px
72 6.353900 3 C s 101 5.283787 4 N s
Vector 87 Occ=0.000000D+00 E= 3.956738D-01
MO Center= 2.9D-01, -2.1D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.968305 2 C s 74 -7.003557 3 C py
169 -6.195174 7 O s 73 5.625679 3 C px
315 5.571024 15 H s 44 -5.381726 2 C px
239 -5.189977 10 C py 266 -4.393331 11 O s
198 4.001303 8 N s 39 -3.836554 2 C s
Vector 88 Occ=0.000000D+00 E= 4.198856D-01
MO Center= 3.0D-01, -4.2D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.486115 2 C s 14 35.074135 1 C s
237 17.665561 10 C s 44 16.349789 2 C px
169 10.713487 7 O s 72 -9.819036 3 C s
15 7.612457 1 C px 140 -7.333720 6 C s
45 7.247572 2 C py 266 -5.987133 11 O s
Vector 89 Occ=0.000000D+00 E= 4.248578D-01
MO Center= -1.9D+00, 4.8D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.049430 1 C s 43 -4.286015 2 C s
17 -3.313554 1 C pz 237 2.493285 10 C s
305 -2.109546 14 H s 295 2.017331 13 H s
44 1.973481 2 C px 140 -1.965995 6 C s
304 -1.887270 14 H s 294 1.817889 13 H s
Vector 90 Occ=0.000000D+00 E= 4.476981D-01
MO Center= -7.6D-01, 5.0D-01, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.345995 2 C s 14 -15.086115 1 C s
233 8.494864 10 C s 68 -8.298393 3 C s
237 -7.779831 10 C s 72 7.310474 3 C s
44 -6.963782 2 C px 101 6.748455 4 N s
266 -5.022063 11 O s 198 -4.701003 8 N s
Vector 91 Occ=0.000000D+00 E= 4.521547D-01
MO Center= -1.1D+00, -1.4D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 50.230181 1 C s 43 -45.310387 2 C s
237 24.369942 10 C s 44 18.212291 2 C px
140 -12.058060 6 C s 45 11.177860 2 C py
15 10.604241 1 C px 39 9.592779 2 C s
68 -8.746778 3 C s 72 -7.192246 3 C s
Vector 92 Occ=0.000000D+00 E= 4.610303D-01
MO Center= 3.9D-01, 1.5D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.599442 3 C s 199 7.927976 8 N px
233 7.448657 10 C s 14 5.959576 1 C s
140 -4.954374 6 C s 10 -4.561833 1 C s
102 4.406924 4 N px 73 4.302385 3 C px
266 4.108075 11 O s 238 3.910251 10 C px
Vector 93 Occ=0.000000D+00 E= 4.725916D-01
MO Center= -8.3D-01, 4.1D-01, 5.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.432724 2 C s 14 -6.479192 1 C s
44 -3.983316 2 C px 237 -3.900934 10 C s
136 -3.736815 6 C s 68 3.440807 3 C s
198 2.681590 8 N s 10 -2.383103 1 C s
45 -2.390283 2 C py 233 1.772617 10 C s
Vector 94 Occ=0.000000D+00 E= 4.879358D-01
MO Center= -2.0D+00, 2.5D-03, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.732405 1 C s 43 -13.797351 2 C s
238 -6.888952 10 C px 136 -6.439540 6 C s
237 6.360316 10 C s 266 -5.729468 11 O s
233 4.882068 10 C s 44 4.810099 2 C px
16 4.521050 1 C py 285 -4.284070 12 H s
Vector 95 Occ=0.000000D+00 E= 5.061042D-01
MO Center= -6.5D-01, 2.2D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.041844 2 C s 43 5.935006 2 C s
140 -3.987344 6 C s 102 3.596230 4 N px
238 3.568807 10 C px 69 3.310211 3 C px
73 3.162087 3 C px 136 3.004025 6 C s
41 2.725066 2 C py 101 -2.669482 4 N s
Vector 96 Occ=0.000000D+00 E= 5.174667D-01
MO Center= -1.6D+00, 1.6D-01, -5.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.907989 2 C s 14 -6.316680 1 C s
44 -4.515649 2 C px 237 -3.866588 10 C s
46 -2.922371 2 C pz 136 -2.840193 6 C s
140 -2.673968 6 C s 233 -2.480821 10 C s
238 2.366211 10 C px 17 2.347056 1 C pz
Vector 97 Occ=0.000000D+00 E= 5.242142D-01
MO Center= -1.1D+00, 1.1D+00, 2.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.700781 2 C s 14 -3.724543 1 C s
44 -1.885800 2 C px 237 -1.857825 10 C s
71 1.727494 3 C pz 304 1.551214 14 H s
294 -1.469503 13 H s 45 -1.375243 2 C py
101 1.281215 4 N s 238 1.256675 10 C px
Vector 98 Occ=0.000000D+00 E= 5.303203D-01
MO Center= -4.6D-01, 2.5D-01, 1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.991221 2 C s 14 -18.259456 1 C s
44 -10.384856 2 C px 237 -9.254206 10 C s
136 -8.268245 6 C s 45 -7.543725 2 C py
101 7.379235 4 N s 68 -6.620452 3 C s
200 5.931781 8 N py 238 5.110862 10 C px
Vector 99 Occ=0.000000D+00 E= 5.363037D-01
MO Center= -5.2D-01, 7.0D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.914303 10 C s 73 -8.518914 3 C px
198 -8.058516 8 N s 140 7.980524 6 C s
101 7.433098 4 N s 136 6.963927 6 C s
68 -6.780846 3 C s 103 4.529516 4 N py
314 -4.494052 15 H s 102 -4.025438 4 N px
Vector 100 Occ=0.000000D+00 E= 5.568790D-01
MO Center= -2.2D+00, 8.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.756361 2 C s 10 -19.030145 1 C s
14 -18.355758 1 C s 237 -10.993944 10 C s
44 -7.724083 2 C px 72 6.079442 3 C s
6 5.948045 1 C s 101 -5.910931 4 N s
239 -5.027480 10 C py 68 4.884352 3 C s
Vector 101 Occ=0.000000D+00 E= 5.635549D-01
MO Center= -1.7D-01, -9.4D-02, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.019803 2 C s 101 -9.951894 4 N s
14 -9.876799 1 C s 198 -8.132331 8 N s
44 -8.075107 2 C px 238 7.113867 10 C px
68 6.393535 3 C s 72 5.614072 3 C s
119 5.045246 5 H s 233 5.023335 10 C s
Vector 102 Occ=0.000000D+00 E= 5.748623D-01
MO Center= -1.4D+00, -3.3D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.037896 2 C s 13 2.592321 1 C pz
14 -2.536422 1 C s 44 -2.460375 2 C px
101 -2.413188 4 N s 305 -2.301060 14 H s
294 -2.208377 13 H s 198 -2.183895 8 N s
295 2.020532 13 H s 238 1.949616 10 C px
Vector 103 Occ=0.000000D+00 E= 5.856794D-01
MO Center= -3.1D-02, -7.6D-02, -4.7D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.898605 2 C s 14 -4.698006 1 C s
44 -3.621440 2 C px 198 -2.901951 8 N s
39 -2.784625 2 C s 237 -2.674471 10 C s
238 2.640172 10 C px 72 2.309342 3 C s
233 2.305122 10 C s 200 1.980871 8 N py
Vector 104 Occ=0.000000D+00 E= 5.919962D-01
MO Center= -1.3D+00, -1.5D-01, 4.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.817332 10 C s 198 -8.152903 8 N s
39 -7.106306 2 C s 136 3.613334 6 C s
12 3.377718 1 C py 229 -2.770262 10 C s
238 2.726490 10 C px 140 2.662342 6 C s
194 -2.566161 8 N s 101 -2.321738 4 N s
Vector 105 Occ=0.000000D+00 E= 5.997262D-01
MO Center= -7.3D-01, 1.7D+00, 7.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.976942 3 C s 74 10.586549 3 C py
101 -8.272106 4 N s 140 7.302461 6 C s
237 7.284877 10 C s 314 -7.013294 15 H s
315 -6.381108 15 H s 14 5.998402 1 C s
43 -5.571951 2 C s 136 5.159956 6 C s
Vector 106 Occ=0.000000D+00 E= 6.094725D-01
MO Center= 8.9D-02, 2.7D-01, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.496141 2 C s 136 -4.794026 6 C s
14 -4.445489 1 C s 237 -2.675611 10 C s
74 2.574440 3 C py 101 2.242665 4 N s
103 -2.227242 4 N py 39 2.185090 2 C s
44 -1.968191 2 C px 315 -1.966405 15 H s
Vector 107 Occ=0.000000D+00 E= 6.150122D-01
MO Center= -3.1D-01, 8.3D-02, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.465718 6 C s 43 -15.194708 2 C s
14 14.612080 1 C s 39 -8.981998 2 C s
237 8.236538 10 C s 198 -7.984374 8 N s
10 6.809759 1 C s 45 6.395020 2 C py
101 -5.492338 4 N s 68 5.207283 3 C s
Vector 108 Occ=0.000000D+00 E= 6.232278D-01
MO Center= -8.3D-01, 3.0D-01, -2.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.470298 2 C s 14 3.169505 1 C s
46 1.954644 2 C pz 42 -1.932563 2 C pz
237 1.886843 10 C s 44 1.376130 2 C px
199 1.358685 8 N px 103 1.333148 4 N py
236 1.249993 10 C pz 72 -1.214772 3 C s
Vector 109 Occ=0.000000D+00 E= 6.341895D-01
MO Center= 8.3D-01, 4.6D-01, 5.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.564542 2 C s 14 -12.450797 1 C s
136 -8.654932 6 C s 199 -8.206199 8 N px
237 -7.515712 10 C s 102 7.258958 4 N px
142 -6.866842 6 C py 72 6.514341 3 C s
44 -6.447479 2 C px 101 5.383273 4 N s
Vector 110 Occ=0.000000D+00 E= 6.408038D-01
MO Center= 6.5D-01, 2.4D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 18.883683 6 C s 10 -10.179048 1 C s
39 10.028953 2 C s 14 -8.973442 1 C s
140 7.592038 6 C s 169 -5.641144 7 O s
132 -5.473050 6 C s 238 -3.863510 10 C px
304 3.460864 14 H s 294 3.425146 13 H s
Vector 111 Occ=0.000000D+00 E= 6.560472D-01
MO Center= 1.7D-01, 1.6D-01, -2.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.472516 10 C s 43 13.551420 2 C s
68 8.541705 3 C s 101 -7.481285 4 N s
238 7.015774 10 C px 72 5.085184 3 C s
44 -4.586328 2 C px 198 -4.483202 8 N s
14 -4.414697 1 C s 229 -4.418443 10 C s
Vector 112 Occ=0.000000D+00 E= 6.692628D-01
MO Center= -6.2D-01, -2.9D-01, 8.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.337565 1 C s 39 -9.279768 2 C s
266 -6.488425 11 O s 233 6.246549 10 C s
74 5.826871 3 C py 40 4.714139 2 C px
68 4.109567 3 C s 45 -4.025228 2 C py
234 -3.721498 10 C px 314 -3.649515 15 H s
Vector 113 Occ=0.000000D+00 E= 6.825228D-01
MO Center= -3.4D-01, 4.4D-03, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.034658 10 C s 39 10.223728 2 C s
200 7.143060 8 N py 14 -7.056641 1 C s
103 5.924361 4 N py 119 -5.792088 5 H s
216 5.507702 9 H s 44 5.332080 2 C px
140 -4.865519 6 C s 40 4.766743 2 C px
Vector 114 Occ=0.000000D+00 E= 6.916920D-01
MO Center= -8.9D-02, 6.8D-01, -7.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.263471 2 C px 68 -4.585549 3 C s
137 -3.015238 6 C px 238 -2.970975 10 C px
304 2.678460 14 H s 41 2.545744 2 C py
101 -2.541217 4 N s 14 -2.346353 1 C s
216 -2.349211 9 H s 169 2.248769 7 O s
Vector 115 Occ=0.000000D+00 E= 6.970495D-01
MO Center= -1.0D-01, 4.3D-01, 8.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 8.906167 8 N py 216 7.198075 9 H s
103 6.702978 4 N py 68 6.274817 3 C s
119 -6.301231 5 H s 238 6.047131 10 C px
10 -5.544412 1 C s 233 -5.397287 10 C s
101 4.991762 4 N s 198 -4.652763 8 N s
Vector 116 Occ=0.000000D+00 E= 7.099443D-01
MO Center= 3.8D-01, -5.8D-01, -7.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.844781 8 N s 14 2.585116 1 C s
140 -2.530022 6 C s 97 -1.806521 4 N s
46 -1.734448 2 C pz 201 -1.726496 8 N pz
68 -1.712700 3 C s 41 1.573741 2 C py
240 1.498810 10 C pz 70 1.400517 3 C py
Vector 117 Occ=0.000000D+00 E= 7.121177D-01
MO Center= 3.4D-01, -1.5D-01, 7.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.746185 8 N s 39 7.937549 2 C s
101 -5.721912 4 N s 68 -5.513918 3 C s
140 -5.315591 6 C s 41 5.233528 2 C py
97 -4.501725 4 N s 70 4.425075 3 C py
10 -3.848009 1 C s 138 3.850182 6 C py
Vector 118 Occ=0.000000D+00 E= 7.344282D-01
MO Center= 8.6D-01, 2.5D-01, -4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.898947 1 C s 43 -17.702880 2 C s
140 -14.345682 6 C s 237 13.573884 10 C s
44 10.705516 2 C px 198 -6.721170 8 N s
233 6.479113 10 C s 101 6.435073 4 N s
15 5.227005 1 C px 136 4.641008 6 C s
Vector 119 Occ=0.000000D+00 E= 7.504138D-01
MO Center= 1.2D-02, -4.2D-02, 5.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.238673 2 C s 43 12.957562 2 C s
68 -13.018958 3 C s 40 7.316810 2 C px
103 -7.136183 4 N py 198 -7.127983 8 N s
97 6.833568 4 N s 235 -6.444606 10 C py
14 -5.866501 1 C s 72 5.866760 3 C s
Vector 120 Occ=0.000000D+00 E= 7.706284D-01
MO Center= 3.7D-01, 1.1D-02, -7.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.052786 8 N s 68 2.713105 3 C s
39 -2.307652 2 C s 101 -2.254535 4 N s
103 1.729217 4 N py 46 -1.230843 2 C pz
70 -1.218641 3 C py 240 1.139203 10 C pz
201 -1.117919 8 N pz 45 1.083317 2 C py
Vector 121 Occ=0.000000D+00 E= 7.770651D-01
MO Center= 3.6D-01, 1.2D+00, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.075227 4 N pz 101 -1.788571 4 N s
97 1.319762 4 N s 198 1.240392 8 N s
100 -1.141418 4 N pz 75 -1.085868 3 C pz
42 1.064748 2 C pz 43 -1.033690 2 C s
71 -0.989595 3 C pz 14 0.946453 1 C s
Vector 122 Occ=0.000000D+00 E= 7.916189D-01
MO Center= 4.8D-01, 6.6D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.735837 8 N s 101 14.027245 4 N s
68 -9.538706 3 C s 103 -8.387473 4 N py
97 -8.130438 4 N s 233 5.619720 10 C s
45 -5.563030 2 C py 199 5.287676 8 N px
119 5.208668 5 H s 70 5.080034 3 C py
Vector 123 Occ=0.000000D+00 E= 8.098171D-01
MO Center= -1.8D-01, 3.1D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.865282 1 C s 43 -14.108067 2 C s
10 -8.530236 1 C s 39 8.072884 2 C s
237 7.380581 10 C s 101 -6.982086 4 N s
44 6.658871 2 C px 233 -5.315977 10 C s
136 -5.187917 6 C s 40 -5.110362 2 C px
Vector 124 Occ=0.000000D+00 E= 8.119372D-01
MO Center= 1.3D-01, -1.7D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.906044 1 C s 43 -8.863097 2 C s
39 6.052318 2 C s 237 5.319074 10 C s
10 -4.653689 1 C s 44 4.388565 2 C px
101 -3.624172 4 N s 97 3.570351 4 N s
140 -3.405733 6 C s 198 -3.312725 8 N s
Vector 125 Occ=0.000000D+00 E= 8.336019D-01
MO Center= -1.5D+00, 2.2D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.052700 10 C s 101 2.263240 4 N s
198 -2.119288 8 N s 97 -1.995309 4 N s
200 -1.605304 8 N py 41 1.568421 2 C py
140 1.481712 6 C s 194 1.294771 8 N s
45 -1.207997 2 C py 266 -1.118505 11 O s
Vector 126 Occ=0.000000D+00 E= 8.418196D-01
MO Center= -2.4D-01, 9.7D-02, 2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.057430 2 C s 233 -10.135191 10 C s
14 6.384209 1 C s 140 -6.120454 6 C s
10 -5.047582 1 C s 97 4.596264 4 N s
73 4.292040 3 C px 169 -3.702038 7 O s
137 3.640457 6 C px 200 3.580229 8 N py
Vector 127 Occ=0.000000D+00 E= 8.583318D-01
MO Center= -3.5D-01, 5.8D-01, 4.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.373860 1 C s 69 -6.687955 3 C px
39 -6.603000 2 C s 138 5.716825 6 C py
198 5.636635 8 N s 234 5.375415 10 C px
41 -4.643155 2 C py 43 4.617944 2 C s
40 4.594913 2 C px 98 -4.409935 4 N px
Vector 128 Occ=0.000000D+00 E= 8.932589D-01
MO Center= -6.4D-01, 2.0D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.533102 10 C py 262 1.986339 11 O s
43 -1.886416 2 C s 266 1.805396 11 O s
39 -1.779269 2 C s 97 1.737985 4 N s
14 1.560800 1 C s 138 -1.527455 6 C py
10 1.287505 1 C s 237 1.227404 10 C s
Vector 129 Occ=0.000000D+00 E= 9.049182D-01
MO Center= 1.4D-01, -5.7D-02, -9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.150132 8 N s 10 -8.152264 1 C s
97 -7.899736 4 N s 266 -5.661306 11 O s
262 -5.114189 11 O s 235 -5.085056 10 C py
233 4.609627 10 C s 138 4.572535 6 C py
234 -4.210805 10 C px 39 3.986542 2 C s
Vector 130 Occ=0.000000D+00 E= 9.179658D-01
MO Center= -4.6D-01, -9.7D-02, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.004539 8 N s 14 5.865987 1 C s
138 4.377957 6 C py 237 4.252979 10 C s
43 -4.120119 2 C s 233 -4.002353 10 C s
40 3.715087 2 C px 97 -3.378517 4 N s
234 -3.328599 10 C px 199 3.106275 8 N px
Vector 131 Occ=0.000000D+00 E= 9.453880D-01
MO Center= 5.6D-02, -2.6D-01, -3.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.755292 1 C s 43 -13.157870 2 C s
194 12.469435 8 N s 39 -9.918738 2 C s
234 -8.768805 10 C px 136 -7.571748 6 C s
137 7.437585 6 C px 237 7.111328 10 C s
10 6.963291 1 C s 140 -6.773967 6 C s
Vector 132 Occ=0.000000D+00 E= 9.658646D-01
MO Center= -1.2D+00, 5.3D-01, 9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.914288 2 C pz 71 -1.527454 3 C pz
86 1.295097 3 C dyz 100 1.131413 4 N pz
194 0.905744 8 N s 13 -0.832952 1 C pz
236 -0.783794 10 C pz 40 0.618595 2 C px
293 0.597292 13 H s 303 -0.581006 14 H s
Vector 133 Occ=0.000000D+00 E= 9.926152D-01
MO Center= -1.2D-01, 2.3D-01, -1.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.002944 8 N pz 14 -1.761949 1 C s
43 1.563961 2 C s 71 1.300344 3 C pz
154 1.292481 6 C dyz 194 -1.231009 8 N s
100 -1.058413 4 N pz 13 0.929666 1 C pz
41 -0.915668 2 C py 234 0.901646 10 C px
Vector 134 Occ=0.000000D+00 E= 9.989042D-01
MO Center= -6.2D-01, 6.9D-01, 3.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.788796 3 C s 97 -10.356292 4 N s
40 -9.177208 2 C px 39 -6.549831 2 C s
234 5.961897 10 C px 41 -5.730307 2 C py
43 5.110014 2 C s 70 -5.021156 3 C py
266 4.037761 11 O s 138 3.955545 6 C py
Vector 135 Occ=0.000000D+00 E= 1.019280D+00
MO Center= -5.8D-01, 4.1D-01, 3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.370841 10 C s 10 -8.636583 1 C s
40 -7.273019 2 C px 97 -7.264340 4 N s
136 6.676411 6 C s 69 6.574806 3 C px
68 6.376653 3 C s 41 6.086008 2 C py
235 4.504455 10 C py 102 3.467178 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046797D+00
MO Center= -6.7D-01, 8.2D-02, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.104766 1 C s 40 3.794692 2 C px
233 -3.205838 10 C s 194 2.577765 8 N s
43 -1.956400 2 C s 68 -1.702358 3 C s
235 -1.659806 10 C py 251 -1.639565 10 C dyz
14 1.610002 1 C s 70 1.577493 3 C py
Vector 137 Occ=0.000000D+00 E= 1.049187D+00
MO Center= -1.2D+00, -1.0D-01, 5.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.330646 2 C px 10 8.743935 1 C s
233 -7.024666 10 C s 194 6.262100 8 N s
68 -5.766453 3 C s 235 -4.629623 10 C py
39 4.081935 2 C s 70 4.032218 3 C py
43 -3.440500 2 C s 169 3.379499 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066834D+00
MO Center= 2.6D-01, -2.2D-01, -5.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.799837 1 C pz 100 -1.429717 4 N pz
42 -1.186657 2 C pz 197 -1.104424 8 N pz
168 1.008648 7 O pz 265 0.979283 11 O pz
71 0.856031 3 C pz 139 0.829794 6 C pz
152 -0.829403 6 C dxz 172 -0.829741 7 O pz
Vector 139 Occ=0.000000D+00 E= 1.095287D+00
MO Center= 4.3D-01, 3.3D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.254697 3 C s 40 -6.233158 2 C px
266 6.176228 11 O s 10 -5.492768 1 C s
39 -5.434566 2 C s 70 -5.393082 3 C py
169 -5.244578 7 O s 238 5.129191 10 C px
140 -4.990351 6 C s 235 4.850436 10 C py
Vector 140 Occ=0.000000D+00 E= 1.106618D+00
MO Center= 2.8D-01, -5.5D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.371161 6 C s 39 -5.461153 2 C s
235 3.781624 10 C py 266 3.100822 11 O s
169 -2.946760 7 O s 141 2.614605 6 C px
140 -2.290823 6 C s 196 -2.154454 8 N py
239 2.122563 10 C py 264 2.092058 11 O py
Vector 141 Occ=0.000000D+00 E= 1.108772D+00
MO Center= -8.0D-01, 1.4D-01, -3.3D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.226263 1 C pz 233 1.618013 10 C s
293 -1.555421 13 H s 100 1.462995 4 N pz
303 1.427633 14 H s 41 1.339729 2 C py
28 -1.327048 1 C dyz 235 1.282514 10 C py
136 1.256375 6 C s 39 -1.103119 2 C s
Vector 142 Occ=0.000000D+00 E= 1.116943D+00
MO Center= 6.0D-01, 3.0D-01, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 9.865546 10 C s 39 -7.497560 2 C s
41 4.117498 2 C py 235 4.085697 10 C py
43 -3.737988 2 C s 40 -3.650666 2 C px
262 -3.177638 11 O s 10 -2.666638 1 C s
165 2.627182 7 O s 198 -2.358859 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123318D+00
MO Center= -1.1D-01, 5.4D-01, 3.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.181748 2 C s 69 2.025071 3 C px
70 1.802536 3 C py 165 -1.648080 7 O s
262 1.655688 11 O s 68 -1.564550 3 C s
97 -1.382791 4 N s 137 1.166998 6 C px
40 1.141464 2 C px 103 -1.103070 4 N py
Vector 144 Occ=0.000000D+00 E= 1.135982D+00
MO Center= 5.7D-02, -1.7D-01, 5.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.299828 3 C s 43 5.799139 2 C s
41 -5.658809 2 C py 39 -5.297887 2 C s
235 -5.034962 10 C py 233 -4.941043 10 C s
136 4.843741 6 C s 70 -4.565226 3 C py
99 4.183210 4 N py 137 -3.748996 6 C px
Vector 145 Occ=0.000000D+00 E= 1.140803D+00
MO Center= -2.2D-01, -1.0D+00, -5.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 14.043235 10 C s 136 9.268659 6 C s
194 -8.525523 8 N s 97 -8.070530 4 N s
39 -5.207388 2 C s 266 -4.836328 11 O s
137 -4.510005 6 C px 196 -3.848340 8 N py
41 3.745673 2 C py 43 3.444463 2 C s
Vector 146 Occ=0.000000D+00 E= 1.171403D+00
MO Center= 1.2D+00, 5.6D-02, 3.3D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.658687 2 C s 43 2.452673 2 C s
41 1.617091 2 C py 169 -1.462124 7 O s
68 -1.373448 3 C s 70 1.365985 3 C py
168 1.363201 7 O pz 262 1.324228 11 O s
197 1.241601 8 N pz 240 -1.240219 10 C pz
Vector 147 Occ=0.000000D+00 E= 1.180749D+00
MO Center= 1.0D+00, 1.1D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.084137 2 C s 41 4.868487 2 C py
43 4.443754 2 C s 233 -4.413074 10 C s
69 4.107979 3 C px 194 4.116073 8 N s
169 -3.495307 7 O s 73 3.414791 3 C px
102 3.186696 4 N px 142 -3.160077 6 C py
Vector 148 Occ=0.000000D+00 E= 1.189963D+00
MO Center= -6.9D-01, 5.0D-02, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.678832 2 C s 14 17.388400 1 C s
136 -8.711965 6 C s 237 8.573055 10 C s
39 7.619855 2 C s 44 6.776439 2 C px
97 6.734306 4 N s 10 6.599827 1 C s
165 6.423669 7 O s 40 5.401482 2 C px
Vector 149 Occ=0.000000D+00 E= 1.192063D+00
MO Center= -9.5D-01, -8.2D-01, -3.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.694586 1 C s 43 -10.604134 2 C s
237 5.409832 10 C s 39 4.658190 2 C s
44 4.383491 2 C px 10 4.344919 1 C s
233 -4.351791 10 C s 136 -4.139967 6 C s
194 3.444478 8 N s 40 3.399494 2 C px
Vector 150 Occ=0.000000D+00 E= 1.213675D+00
MO Center= -5.7D-02, 3.7D-01, 7.4D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.504139 2 C s 14 18.362244 1 C s
136 10.603097 6 C s 237 10.233858 10 C s
233 8.301827 10 C s 44 8.038277 2 C px
97 -7.856861 4 N s 194 -7.231285 8 N s
41 5.702904 2 C py 262 -5.224521 11 O s
Vector 151 Occ=0.000000D+00 E= 1.229592D+00
MO Center= -1.1D+00, -2.9D-01, 1.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.804291 2 C s 14 -17.529010 1 C s
10 -10.319588 1 C s 237 -10.194918 10 C s
233 9.669377 10 C s 44 -9.190841 2 C px
136 -6.082578 6 C s 238 5.863273 10 C px
41 5.552805 2 C py 235 5.342848 10 C py
Vector 152 Occ=0.000000D+00 E= 1.233158D+00
MO Center= -8.8D-01, 1.7D-02, -2.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.808486 2 C s 233 -9.294398 10 C s
43 6.509800 2 C s 14 -5.361250 1 C s
136 -5.379044 6 C s 97 4.577715 4 N s
235 -4.323167 10 C py 68 -4.189777 3 C s
237 -3.046292 10 C s 70 2.971407 3 C py
Vector 153 Occ=0.000000D+00 E= 1.238612D+00
MO Center= -4.3D-01, 4.6D-02, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.077434 2 C s 43 16.781478 2 C s
233 -15.550841 10 C s 14 -13.040092 1 C s
136 -11.015788 6 C s 97 8.611549 4 N s
237 -7.454649 10 C s 44 -6.600600 2 C px
235 -6.165024 10 C py 70 5.603890 3 C py
Vector 154 Occ=0.000000D+00 E= 1.255418D+00
MO Center= -7.4D-01, 2.1D-01, 3.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.364292 10 C s 39 10.083433 2 C s
68 -6.464203 3 C s 43 -6.422201 2 C s
14 5.098101 1 C s 41 -5.026559 2 C py
235 -4.448714 10 C py 64 3.409706 3 C s
44 3.391593 2 C px 237 2.995011 10 C s
Vector 155 Occ=0.000000D+00 E= 1.273788D+00
MO Center= -3.8D-01, 5.6D-01, 1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 28.849199 3 C s 194 -11.017928 8 N s
97 -10.378565 4 N s 40 -9.144433 2 C px
70 -8.909419 3 C py 101 -8.641126 4 N s
39 -8.314810 2 C s 41 -8.013411 2 C py
98 7.511731 4 N px 234 7.518005 10 C px
Vector 156 Occ=0.000000D+00 E= 1.281724D+00
MO Center= -9.9D-01, -3.3D-02, 8.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.635840 3 C s 39 -11.561923 2 C s
43 -6.940549 2 C s 136 6.560229 6 C s
70 -6.162573 3 C py 41 -5.839070 2 C py
238 -5.710855 10 C px 233 -5.644736 10 C s
262 5.506794 11 O s 140 5.190464 6 C s
Vector 157 Occ=0.000000D+00 E= 1.303750D+00
MO Center= -1.0D+00, -4.4D-02, 6.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.047198 3 C s 194 -2.449085 8 N s
97 -2.389522 4 N s 13 -2.171135 1 C pz
14 1.959293 1 C s 234 1.642425 10 C px
55 -1.590745 2 C dxz 101 -1.464539 4 N s
140 -1.318206 6 C s 57 1.256368 2 C dyz
Vector 158 Occ=0.000000D+00 E= 1.313311D+00
MO Center= -6.4D-01, -2.3D-01, 5.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.093800 2 C s 136 -10.096160 6 C s
233 9.080551 10 C s 194 7.404760 8 N s
196 5.169458 8 N py 68 -5.134135 3 C s
235 -4.985554 10 C py 262 -4.525287 11 O s
40 3.585775 2 C px 70 3.479254 3 C py
Vector 159 Occ=0.000000D+00 E= 1.339218D+00
MO Center= -5.6D-01, 3.7D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.915847 10 C s 43 10.848396 2 C s
68 -7.707935 3 C s 41 7.011852 2 C py
136 -6.063574 6 C s 165 5.463253 7 O s
14 -4.732401 1 C s 103 -4.505970 4 N py
69 4.319028 3 C px 237 -4.306495 10 C s
Vector 160 Occ=0.000000D+00 E= 1.352809D+00
MO Center= 4.2D-02, 2.0D-01, -1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.271714 2 C s 138 -5.372240 6 C py
69 5.079715 3 C px 41 4.841385 2 C py
99 -4.680891 4 N py 98 4.286726 4 N px
137 4.183933 6 C px 199 -4.082457 8 N px
10 -3.711130 1 C s 40 -3.572990 2 C px
Vector 161 Occ=0.000000D+00 E= 1.374162D+00
MO Center= -2.2D-01, -7.9D-02, 3.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.116518 2 C s 235 -2.165360 10 C py
262 -2.108202 11 O s 233 -2.078360 10 C s
28 2.067663 1 C dyz 195 -1.882724 8 N px
234 -1.880465 10 C px 138 -1.737904 6 C py
68 1.463883 3 C s 40 1.404851 2 C px
Vector 162 Occ=0.000000D+00 E= 1.380011D+00
MO Center= -2.7D-01, 5.5D-01, 1.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.186688 6 C s 43 -9.007390 2 C s
262 7.823852 11 O s 233 6.729528 10 C s
235 6.489283 10 C py 68 -5.778014 3 C s
39 5.196020 2 C s 14 4.637732 1 C s
165 -4.630897 7 O s 40 -4.039842 2 C px
Vector 163 Occ=0.000000D+00 E= 1.397256D+00
MO Center= 2.6D-01, 9.4D-01, 2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.845944 3 C s 233 -8.727492 10 C s
119 -5.972849 5 H s 102 5.481130 4 N px
195 -5.263239 8 N px 234 -3.972793 10 C px
199 -3.512604 8 N px 98 3.399963 4 N px
64 -3.346488 3 C s 103 3.257883 4 N py
Vector 164 Occ=0.000000D+00 E= 1.408407D+00
MO Center= -4.7D-01, -2.9D-01, 9.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.196060 3 C s 39 7.591397 2 C s
136 7.347086 6 C s 43 -6.321312 2 C s
262 -4.780969 11 O s 216 -4.653779 9 H s
137 -4.504977 6 C px 235 -4.378926 10 C py
69 -3.847522 3 C px 200 -3.701140 8 N py
Vector 165 Occ=0.000000D+00 E= 1.427303D+00
MO Center= -1.5D+00, -1.4D-02, -4.2D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.499311 6 C px 13 2.410165 1 C pz
293 -2.395529 13 H s 303 2.384706 14 H s
28 -2.341489 1 C dyz 101 -2.123776 4 N s
165 -2.083912 7 O s 304 1.799484 14 H s
119 1.708495 5 H s 9 1.634083 1 C pz
Vector 166 Occ=0.000000D+00 E= 1.447251D+00
MO Center= -5.1D-01, -3.0D-02, 3.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.373672 10 C s 43 5.047203 2 C s
216 -4.739476 9 H s 40 4.410775 2 C px
45 -4.096795 2 C py 14 -3.996851 1 C s
314 -3.481163 15 H s 198 3.354228 8 N s
195 3.169464 8 N px 97 3.116585 4 N s
Vector 167 Occ=0.000000D+00 E= 1.454667D+00
MO Center= -3.6D-01, 3.2D-01, 5.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.375884 2 C px 136 11.252359 6 C s
39 8.863172 2 C s 97 8.311434 4 N s
68 -7.461682 3 C s 235 -7.144606 10 C py
70 6.786517 3 C py 10 6.043367 1 C s
194 5.924686 8 N s 233 5.821684 10 C s
Vector 168 Occ=0.000000D+00 E= 1.467733D+00
MO Center= -7.7D-01, 3.4D-02, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.969387 3 C s 136 9.448514 6 C s
101 -7.979542 4 N s 39 -7.543667 2 C s
97 -5.488268 4 N s 233 4.547842 10 C s
10 4.478712 1 C s 70 -4.267383 3 C py
41 -4.136857 2 C py 195 -3.792647 8 N px
Vector 169 Occ=0.000000D+00 E= 1.481838D+00
MO Center= -2.7D-01, 3.6D-01, 3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.410395 3 C s 39 -3.650002 2 C s
43 2.564599 2 C s 70 -2.054586 3 C py
26 -2.016758 1 C dxz 57 -1.845762 2 C dyz
103 1.740886 4 N py 14 -1.725442 1 C s
200 1.702588 8 N py 84 -1.668371 3 C dxz
Vector 170 Occ=0.000000D+00 E= 1.486420D+00
MO Center= -5.8D-01, 7.1D-01, -2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.334682 1 C s 43 -7.234128 2 C s
136 -6.625750 6 C s 10 6.493713 1 C s
39 5.853801 2 C s 74 5.271916 3 C py
103 -5.078504 4 N py 119 4.503952 5 H s
68 -4.409517 3 C s 70 4.287645 3 C py
Vector 171 Occ=0.000000D+00 E= 1.493051D+00
MO Center= -5.1D-01, 6.5D-02, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.885907 1 C s 68 5.987644 3 C s
39 -5.226972 2 C s 233 4.040343 10 C s
14 3.809292 1 C s 43 -3.278993 2 C s
237 2.803291 10 C s 6 -2.648279 1 C s
24 -2.239378 1 C dxx 303 2.222498 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510994D+00
MO Center= -8.3D-01, 1.6D-01, 5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.631416 2 C s 68 -13.527084 3 C s
10 -10.398631 1 C s 233 -10.443644 10 C s
40 5.883120 2 C px 195 -5.555315 8 N px
70 4.311835 3 C py 6 3.792591 1 C s
29 3.682462 1 C dzz 24 3.187668 1 C dxx
Vector 173 Occ=0.000000D+00 E= 1.518412D+00
MO Center= 5.5D-03, -1.7D-02, -4.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.609585 8 N s 233 -9.593708 10 C s
194 5.649975 8 N s 97 -5.254488 4 N s
14 -4.461212 1 C s 10 -4.111052 1 C s
237 -3.958987 10 C s 101 -3.909674 4 N s
234 -3.867988 10 C px 69 3.100861 3 C px
Vector 174 Occ=0.000000D+00 E= 1.525175D+00
MO Center= 1.3D-01, -5.7D-02, -1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.225514 2 C s 68 -9.996680 3 C s
198 -8.102101 8 N s 97 6.055184 4 N s
101 5.671980 4 N s 40 5.302215 2 C px
194 -5.230822 8 N s 138 -4.871492 6 C py
70 4.485314 3 C py 14 3.472343 1 C s
Vector 175 Occ=0.000000D+00 E= 1.532998D+00
MO Center= 6.4D-01, 3.4D-01, -4.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.509975 6 C s 137 -12.309499 6 C px
165 11.293169 7 O s 97 -10.117963 4 N s
101 -8.604178 4 N s 194 -7.997284 8 N s
68 6.536249 3 C s 195 6.357230 8 N px
99 6.234546 4 N py 10 -6.023726 1 C s
Vector 176 Occ=0.000000D+00 E= 1.564877D+00
MO Center= -2.1D-01, 4.1D-01, 2.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.284692 2 C py 98 8.096320 4 N px
233 7.978583 10 C s 69 7.750846 3 C px
235 5.825752 10 C py 138 -5.531538 6 C py
14 -4.173710 1 C s 99 -4.058711 4 N py
140 4.000366 6 C s 40 -3.705702 2 C px
Vector 177 Occ=0.000000D+00 E= 1.590111D+00
MO Center= -9.9D-01, 6.9D-01, 8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.809574 8 N s 98 -6.395106 4 N px
234 -6.426921 10 C px 41 5.427878 2 C py
40 4.737311 2 C px 195 -4.420002 8 N px
140 -4.336498 6 C s 262 -4.112633 11 O s
198 4.006790 8 N s 165 -3.935787 7 O s
Vector 178 Occ=0.000000D+00 E= 1.617400D+00
MO Center= -1.2D+00, 1.7D-01, 9.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.333783 10 C s 10 -5.367605 1 C s
40 -4.850424 2 C px 14 4.820592 1 C s
235 4.489112 10 C py 262 3.853214 11 O s
39 -3.687989 2 C s 6 3.435717 1 C s
68 3.413677 3 C s 27 3.316501 1 C dyy
Vector 179 Occ=0.000000D+00 E= 1.621116D+00
MO Center= -4.4D-01, 4.7D-01, 4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.963537 2 C s 68 -3.877926 3 C s
233 -3.556193 10 C s 40 3.084634 2 C px
235 -3.043769 10 C py 26 -2.857698 1 C dxz
55 -2.751112 2 C dxz 262 -2.482304 11 O s
194 2.065427 8 N s 86 -1.920744 3 C dyz
Vector 180 Occ=0.000000D+00 E= 1.637072D+00
MO Center= -1.1D+00, -2.5D-01, 5.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.241080 2 C s 233 -16.521214 10 C s
68 -15.869470 3 C s 235 -13.004631 10 C py
40 12.895404 2 C px 262 -11.606150 11 O s
194 10.376342 8 N s 198 8.026694 8 N s
234 -7.184158 10 C px 196 6.362547 8 N py
Vector 181 Occ=0.000000D+00 E= 1.677228D+00
MO Center= -2.7D-01, 3.1D-01, 2.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.042608 1 C s 43 -12.591519 2 C s
237 8.067924 10 C s 99 6.445105 4 N py
140 -6.341854 6 C s 137 -5.677609 6 C px
44 4.485237 2 C px 196 -3.961771 8 N py
45 3.811159 2 C py 136 3.726682 6 C s
Vector 182 Occ=0.000000D+00 E= 1.738800D+00
MO Center= 1.1D+00, 3.8D-01, -7.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.190816 6 C s 137 -6.860294 6 C px
194 -6.793044 8 N s 97 -6.533979 4 N s
68 5.863923 3 C s 99 5.686049 4 N py
140 4.632597 6 C s 196 -4.421931 8 N py
165 4.232195 7 O s 118 -4.155710 5 H s
Vector 183 Occ=0.000000D+00 E= 1.774345D+00
MO Center= 4.8D-01, -6.9D-01, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.084703 2 C s 194 2.873449 8 N s
233 -2.599281 10 C s 235 -1.861268 10 C py
196 1.733479 8 N py 10 -1.599445 1 C s
249 1.255624 10 C dxz 64 1.242055 3 C s
154 -1.231981 6 C dyz 98 1.209658 4 N px
Vector 184 Occ=0.000000D+00 E= 1.781024D+00
MO Center= -1.6D-01, -7.4D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.032449 10 C s 10 -5.239226 1 C s
196 -4.944431 8 N py 195 4.867691 8 N px
137 -4.421986 6 C px 215 -4.413241 9 H s
41 4.280534 2 C py 136 3.813255 6 C s
194 -3.787444 8 N s 235 3.644607 10 C py
Vector 185 Occ=0.000000D+00 E= 1.784783D+00
MO Center= 1.1D-01, -1.8D-01, -1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.524926 2 C s 233 -5.671773 10 C s
196 5.238176 8 N py 235 -4.704640 10 C py
10 -4.533213 1 C s 98 4.548760 4 N px
64 4.058459 3 C s 85 3.566086 3 C dyy
215 3.197009 9 H s 313 -3.189105 15 H s
Vector 186 Occ=0.000000D+00 E= 1.834929D+00
MO Center= 3.5D-01, -9.5D-02, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.504536 10 C px 195 5.802874 8 N px
138 5.720774 6 C py 43 5.651722 2 C s
41 -5.563142 2 C py 14 -5.419200 1 C s
196 4.688702 8 N py 235 -3.866170 10 C py
98 -3.833457 4 N px 69 -3.751020 3 C px
Vector 187 Occ=0.000000D+00 E= 1.852024D+00
MO Center= 3.7D-01, -3.5D-01, -3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.158878 8 N s 97 -5.548675 4 N s
43 -3.709449 2 C s 233 -3.173965 10 C s
14 3.004812 1 C s 41 -2.628944 2 C py
216 -2.258308 9 H s 190 -2.137404 8 N s
56 -2.084338 2 C dyy 200 -2.055433 8 N py
Vector 188 Occ=0.000000D+00 E= 1.924091D+00
MO Center= -6.8D-01, 7.2D-01, 7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.893206 1 C s 194 6.727192 8 N s
97 -4.936495 4 N s 41 4.718490 2 C py
14 4.463870 1 C s 56 3.825259 2 C dyy
82 -3.738541 3 C dxx 69 3.537595 3 C px
43 -3.403076 2 C s 6 -3.118341 1 C s
Vector 189 Occ=0.000000D+00 E= 1.986045D+00
MO Center= 7.8D-01, -2.5D-01, -6.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.133438 6 C dyz 249 1.946667 10 C dxz
57 -1.695883 2 C dyz 194 1.654783 8 N s
210 1.654051 8 N dxz 113 -1.417827 4 N dxz
84 -1.274714 3 C dxz 97 1.212561 4 N s
14 1.087372 1 C s 183 -1.078804 7 O dyz
Vector 190 Occ=0.000000D+00 E= 2.009848D+00
MO Center= 8.0D-01, 5.3D-01, -2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.268951 4 N s 194 10.531622 8 N s
68 -7.569422 3 C s 39 7.010229 2 C s
233 -7.040009 10 C s 14 5.239128 1 C s
136 -5.174236 6 C s 137 4.532446 6 C px
43 -4.453882 2 C s 234 -4.041446 10 C px
Vector 191 Occ=0.000000D+00 E= 2.034758D+00
MO Center= 3.1D-01, 5.4D-01, 2.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.679256 8 N s 14 9.176319 1 C s
97 -9.166178 4 N s 43 -9.002497 2 C s
198 -4.953018 8 N s 237 4.954583 10 C s
85 3.682916 3 C dyy 41 -3.233181 2 C py
44 3.005829 2 C px 138 2.909417 6 C py
Vector 192 Occ=0.000000D+00 E= 2.062016D+00
MO Center= 4.3D-01, -1.3D-01, -1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 22.435869 8 N s 97 14.266589 4 N s
68 -12.471825 3 C s 136 -8.849220 6 C s
39 8.713480 2 C s 40 8.720888 2 C px
137 6.616220 6 C px 233 -5.780265 10 C s
70 5.689153 3 C py 98 -5.257317 4 N px
Vector 193 Occ=0.000000D+00 E= 2.092518D+00
MO Center= 1.3D+00, -1.2D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.049722 8 N s 68 -5.460711 3 C s
97 4.677437 4 N s 40 3.768762 2 C px
136 -3.695177 6 C s 39 3.554752 2 C s
70 2.620978 3 C py 137 2.558184 6 C px
235 -2.414255 10 C py 233 -2.329756 10 C s
Vector 194 Occ=0.000000D+00 E= 2.126408D+00
MO Center= -1.5D-01, -1.0D+00, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.120099 8 N s 68 -4.115574 3 C s
97 3.857448 4 N s 136 -2.850956 6 C s
39 2.816849 2 C s 251 -2.511748 10 C dyz
137 2.343523 6 C px 40 2.174646 2 C px
70 1.837689 3 C py 99 -1.726759 4 N py
Vector 195 Occ=0.000000D+00 E= 2.132114D+00
MO Center= 1.8D-01, 8.0D-01, 7.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.124334 4 N s 101 -7.012840 4 N s
198 6.740598 8 N s 233 -6.320324 10 C s
68 5.228739 3 C s 83 5.166323 3 C dxy
313 4.670478 15 H s 118 -3.557931 5 H s
85 -3.507222 3 C dyy 112 3.487926 4 N dxy
Vector 196 Occ=0.000000D+00 E= 2.286402D+00
MO Center= 9.4D-01, 1.1D-01, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.499561 2 C s 118 5.329130 5 H s
136 -5.331127 6 C s 215 5.275769 9 H s
194 4.373276 8 N s 137 4.143961 6 C px
211 -4.055133 8 N dyy 101 3.870989 4 N s
150 3.782644 6 C dxx 14 -3.660768 1 C s
Vector 197 Occ=0.000000D+00 E= 2.326881D+00
MO Center= -3.9D-02, -5.7D-01, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.364742 9 H s 248 6.029750 10 C dxy
209 4.203961 8 N dxy 137 3.906180 6 C px
53 -3.643748 2 C dxx 195 -3.534898 8 N px
165 -3.496872 7 O s 56 3.208287 2 C dyy
198 2.691457 8 N s 196 2.563163 8 N py
Vector 198 Occ=0.000000D+00 E= 2.357440D+00
MO Center= 6.4D-01, 2.8D-02, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.590656 8 N s 118 -4.967047 5 H s
233 -4.935113 10 C s 190 -4.346697 8 N s
208 -3.858345 8 N dxx 313 3.740433 15 H s
211 -3.461727 8 N dyy 40 3.188255 2 C px
83 3.067845 3 C dxy 85 -2.992995 3 C dyy
Vector 199 Occ=0.000000D+00 E= 2.406603D+00
MO Center= 4.6D-01, 3.8D-01, -1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.021891 3 C s 118 3.883744 5 H s
111 -3.671909 4 N dxx 85 3.536647 3 C dyy
68 -3.291980 3 C s 39 3.173300 2 C s
153 2.931061 6 C dyy 93 -2.913949 4 N s
53 -2.852133 2 C dxx 114 -2.821998 4 N dyy
Vector 200 Occ=0.000000D+00 E= 2.552956D+00
MO Center= -2.3D+00, 1.8D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.343930 13 H s 303 -2.310074 14 H s
13 -1.515771 1 C pz 17 1.239025 1 C pz
305 0.962238 14 H s 292 -0.937413 13 H s
302 0.941047 14 H s 295 -0.916553 13 H s
9 -0.700494 1 C pz 67 0.611313 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.596280D+00
MO Center= 4.9D-01, -5.9D-01, -5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.829180 2 C s 165 5.773327 7 O s
43 -4.908697 2 C s 14 4.525908 1 C s
262 -4.100201 11 O s 194 3.192099 8 N s
68 -3.156620 3 C s 250 3.078983 10 C dyy
166 -3.006632 7 O px 151 2.888961 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615637D+00
MO Center= 2.7D-01, -7.8D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.432486 11 O s 264 3.761625 11 O py
235 3.499209 10 C py 151 -3.099809 6 C dxy
43 -2.680641 2 C s 247 -2.562509 10 C dxx
248 -2.513377 10 C dxy 229 -2.426251 10 C s
165 2.344262 7 O s 233 -2.320360 10 C s
Vector 203 Occ=0.000000D+00 E= 2.637659D+00
MO Center= 6.9D-01, -4.7D-01, -5.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.231664 11 O s 165 -5.850490 7 O s
235 5.824457 10 C py 194 -3.967289 8 N s
137 3.792951 6 C px 40 -3.351784 2 C px
264 3.353332 11 O py 43 -3.218898 2 C s
151 3.113596 6 C dxy 234 2.927103 10 C px
Vector 204 Occ=0.000000D+00 E= 2.712497D+00
MO Center= 1.2D+00, -3.0D-01, -4.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.493285 7 O s 14 -7.388726 1 C s
43 6.224439 2 C s 166 -4.592019 7 O px
132 -4.453640 6 C s 137 -4.424336 6 C px
262 4.085111 11 O s 237 -3.891365 10 C s
194 -3.740860 8 N s 44 -3.332042 2 C px
Vector 205 Occ=0.000000D+00 E= 2.737542D+00
MO Center= -1.7D-01, 6.2D-02, -3.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.076970 7 O s 194 -2.224561 8 N s
262 1.769717 11 O s 137 -1.646720 6 C px
14 -1.535367 1 C s 132 -1.393350 6 C s
166 -1.268494 7 O px 46 -1.111030 2 C pz
153 -1.059135 6 C dyy 208 1.012230 8 N dxx
Vector 206 Occ=0.000000D+00 E= 2.778099D+00
MO Center= -2.3D+00, 4.8D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.781501 11 O s 283 -4.351792 12 H s
194 4.275637 8 N s 39 -3.671359 2 C s
43 3.322235 2 C s 97 3.201180 4 N s
165 -2.934292 7 O s 12 2.779081 1 C py
238 2.747997 10 C px 233 -2.650886 10 C s
Vector 207 Occ=0.000000D+00 E= 2.832552D+00
MO Center= 1.7D-01, 7.4D-01, 2.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.276955 6 C pz 293 -1.257816 13 H s
303 1.196145 14 H s 67 1.173782 3 C pz
13 0.960085 1 C pz 131 0.839257 6 C pz
63 -0.829848 3 C pz 139 0.614225 6 C pz
181 -0.552812 7 O dxz 113 0.520490 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909314D+00
MO Center= -4.8D-01, -5.5D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592933 10 C pz 293 1.352585 13 H s
303 -1.221974 14 H s 13 -1.156388 1 C pz
228 -1.035367 10 C pz 236 -0.814708 10 C pz
135 -0.810472 6 C pz 42 0.675051 2 C pz
57 0.604308 2 C dyz 280 -0.593677 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.946815D+00
MO Center= -4.5D-01, 5.3D-01, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.431943 2 C pz 86 0.948769 3 C dyz
34 -0.932279 2 C pz 67 -0.867937 3 C pz
135 -0.810242 6 C pz 14 0.668393 1 C s
303 0.637951 14 H s 313 -0.603882 15 H s
63 0.582538 3 C pz 139 0.581083 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.963994D+00
MO Center= -7.7D-01, 5.9D-01, 4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.338921 1 C s 43 -4.616986 2 C s
313 -3.754406 15 H s 140 -3.505865 6 C s
97 3.135265 4 N s 198 -2.965558 8 N s
165 -2.920777 7 O s 237 2.903171 10 C s
266 2.906052 11 O s 70 2.858055 3 C py
Vector 211 Occ=0.000000D+00 E= 3.035132D+00
MO Center= 3.1D-01, -1.0D-02, -4.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.068388 8 N s 215 3.857357 9 H s
68 -3.473284 3 C s 196 3.276440 8 N py
118 -3.216002 5 H s 97 2.694146 4 N s
266 -2.455660 11 O s 40 2.283451 2 C px
216 -2.240603 9 H s 283 -2.216844 12 H s
Vector 212 Occ=0.000000D+00 E= 3.070345D+00
MO Center= -1.2D-01, 8.3D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.645100 2 C s 68 -8.307086 3 C s
70 5.173101 3 C py 40 4.853244 2 C px
262 -4.804632 11 O s 101 4.661057 4 N s
99 -4.346586 4 N py 14 -4.257398 1 C s
97 4.126124 4 N s 118 3.939726 5 H s
Vector 213 Occ=0.000000D+00 E= 3.106651D+00
MO Center= -6.8D-01, -2.7D-01, 4.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.319877 12 H s 198 2.964826 8 N s
215 2.896172 9 H s 10 -2.826332 1 C s
6 -2.811482 1 C s 196 2.818470 8 N py
165 2.600041 7 O s 303 2.454790 14 H s
293 2.347996 13 H s 68 2.254893 3 C s
Vector 214 Occ=0.000000D+00 E= 3.133460D+00
MO Center= -1.4D+00, 1.4D-01, 9.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 1.540406 14 H s 293 -1.354514 13 H s
13 0.999417 1 C pz 28 -0.988325 1 C dyz
80 -0.754216 3 C dyz 243 0.732780 10 C dxz
22 0.714649 1 C dyz 9 0.568468 1 C pz
51 0.542707 2 C dyz 194 0.536042 8 N s
Vector 215 Occ=0.000000D+00 E= 3.174407D+00
MO Center= -1.4D+00, 3.7D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.651215 13 H s 26 1.460408 1 C dxz
303 -1.148370 14 H s 13 -1.099473 1 C pz
20 -0.908384 1 C dxz 28 0.910806 1 C dyz
80 -0.808774 3 C dyz 39 0.792163 2 C s
9 -0.710285 1 C pz 17 0.633073 1 C pz
Vector 216 Occ=0.000000D+00 E= 3.193047D+00
MO Center= 3.5D-01, 2.0D-01, -1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.679594 7 O s 68 5.175060 3 C s
97 -4.107367 4 N s 233 3.733566 10 C s
101 -3.062968 4 N s 99 2.804713 4 N py
40 -2.779523 2 C px 64 -2.632698 3 C s
14 2.546270 1 C s 82 -2.399043 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199478D+00
MO Center= -1.5D+00, 3.0D-01, 1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.894820 1 C s 68 2.841270 3 C s
64 -2.515192 3 C s 233 2.106471 10 C s
85 -2.024019 3 C dyy 43 -1.911818 2 C s
6 -1.900335 1 C s 10 1.848656 1 C s
262 1.725799 11 O s 29 -1.713381 1 C dzz
Vector 218 Occ=0.000000D+00 E= 3.230289D+00
MO Center= 3.8D-02, 2.8D-01, 2.9D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.945587 7 O s 43 1.915968 2 C s
137 -1.572355 6 C px 194 -1.493538 8 N s
39 1.335046 2 C s 169 -1.084981 7 O s
179 -1.048414 7 O dxx 182 -1.001913 7 O dyy
10 -0.992675 1 C s 148 -0.940705 6 C dyz
Vector 219 Occ=0.000000D+00 E= 3.238272D+00
MO Center= 7.0D-01, 2.0D-01, -5.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.973647 7 O s 43 4.822652 2 C s
68 -3.658731 3 C s 137 -3.578943 6 C px
194 -2.719904 8 N s 238 2.554942 10 C px
140 -2.462815 6 C s 262 -2.362345 11 O s
14 -2.225454 1 C s 39 2.162189 2 C s
Vector 220 Occ=0.000000D+00 E= 3.256909D+00
MO Center= -6.9D-01, -6.2D-02, 4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.571922 11 O s 43 -3.252373 2 C s
14 2.992922 1 C s 136 2.643697 6 C s
194 -2.626740 8 N s 68 2.405076 3 C s
196 -2.373665 8 N py 235 2.339140 10 C py
266 -1.940970 11 O s 237 1.923037 10 C s
Vector 221 Occ=0.000000D+00 E= 3.291455D+00
MO Center= 8.1D-01, 3.3D-01, -6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.438992 6 C dyz 154 -1.224795 6 C dyz
262 1.064155 11 O s 233 -0.792946 10 C s
43 -0.695184 2 C s 165 -0.637402 7 O s
146 -0.603855 6 C dxz 51 -0.587333 2 C dyz
84 -0.523935 3 C dxz 97 0.520484 4 N s
Vector 222 Occ=0.000000D+00 E= 3.312541D+00
MO Center= -3.5D-01, 3.3D-01, 3.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 5.510488 11 O s 43 3.907676 2 C s
68 -3.688219 3 C s 14 -3.365170 1 C s
101 2.906941 4 N s 233 -2.072736 10 C s
266 -2.067031 11 O s 10 1.929408 1 C s
40 1.922439 2 C px 70 1.541416 3 C py
Vector 223 Occ=0.000000D+00 E= 3.323789D+00
MO Center= -4.2D-01, 8.3D-01, 4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.772579 2 C s 313 -3.535714 15 H s
97 3.391334 4 N s 136 -3.350611 6 C s
233 -2.835437 10 C s 165 2.566052 7 O s
85 2.427649 3 C dyy 69 -2.385985 3 C px
53 -2.359515 2 C dxx 35 -2.169350 2 C s
Vector 224 Occ=0.000000D+00 E= 3.341577D+00
MO Center= -1.4D+00, -2.6D-01, 8.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.528454 11 O s 40 -7.258572 2 C px
10 -5.912454 1 C s 235 5.413683 10 C py
39 -4.945815 2 C s 165 -3.853257 7 O s
14 -2.478924 1 C s 293 2.425304 13 H s
303 2.393328 14 H s 194 -2.227120 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364295D+00
MO Center= 5.2D-01, 5.0D-01, -2.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.588958 11 O s 146 1.415566 6 C dxz
39 -1.186552 2 C s 165 -1.051594 7 O s
152 -1.007854 6 C dxz 78 0.976142 3 C dxz
235 0.939535 10 C py 40 -0.858473 2 C px
68 0.804044 3 C s 97 -0.593348 4 N s
Vector 226 Occ=0.000000D+00 E= 3.376755D+00
MO Center= -4.9D-01, -3.5D-01, 4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.575512 10 C dyz 251 -1.077546 10 C dyz
233 -0.682661 10 C s 262 0.670077 11 O s
84 0.635910 3 C dxz 146 0.601904 6 C dxz
78 -0.547245 3 C dxz 165 -0.543878 7 O s
26 0.519364 1 C dxz 152 -0.441552 6 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404629D+00
MO Center= -3.7D-01, -2.6D-01, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.687938 10 C dxz 243 1.555443 10 C dxz
68 -1.134093 3 C s 40 1.023998 2 C px
42 -0.927344 2 C pz 39 0.896492 2 C s
80 0.898105 3 C dyz 97 0.797598 4 N s
154 0.654446 6 C dyz 262 -0.644369 11 O s
Vector 228 Occ=0.000000D+00 E= 3.429126D+00
MO Center= -9.9D-01, 5.6D-01, 8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.515922 4 N px 39 4.014718 2 C s
69 3.279701 3 C px 97 -3.110354 4 N s
234 -2.357056 10 C px 138 -2.207999 6 C py
195 -2.165718 8 N px 233 -2.024102 10 C s
262 -1.963045 11 O s 313 -1.803392 15 H s
Vector 229 Occ=0.000000D+00 E= 3.436270D+00
MO Center= 3.6D-02, -4.2D-01, -1.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -6.750147 10 C s 10 6.158030 1 C s
40 5.994404 2 C px 235 -4.771627 10 C py
41 -4.286449 2 C py 69 -3.677872 3 C px
43 -3.344310 2 C s 14 3.002568 1 C s
237 2.649761 10 C s 195 2.368244 8 N px
Vector 230 Occ=0.000000D+00 E= 3.471192D+00
MO Center= -1.6D+00, 4.8D-01, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.887318 3 C s 10 -7.565926 1 C s
40 -5.907717 2 C px 43 5.922660 2 C s
14 -4.694204 1 C s 41 -4.097237 2 C py
11 -3.781232 1 C px 70 -3.490925 3 C py
237 -3.268068 10 C s 44 -3.071602 2 C px
Vector 231 Occ=0.000000D+00 E= 3.497737D+00
MO Center= -1.9D+00, 5.4D-02, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.645189 1 C dxz 9 -1.290912 1 C pz
233 -1.091378 10 C s 42 -0.970246 2 C pz
22 0.913325 1 C dyz 20 -0.880244 1 C dxz
303 -0.881025 14 H s 68 0.865640 3 C s
41 -0.834238 2 C py 28 -0.757747 1 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558090D+00
MO Center= -1.7D+00, 3.8D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.452464 13 H s 13 -2.314973 1 C pz
9 -2.211134 1 C pz 28 2.099577 1 C dyz
303 -2.067737 14 H s 55 -1.490110 2 C dxz
136 1.298435 6 C s 5 0.855086 1 C pz
84 0.807339 3 C dxz 294 0.750720 13 H s
Vector 233 Occ=0.000000D+00 E= 3.559238D+00
MO Center= -2.8D-02, 5.8D-02, 9.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.043165 2 C px 97 4.048821 4 N s
43 3.613203 2 C s 39 3.463675 2 C s
70 3.125617 3 C py 198 -3.117184 8 N s
10 2.927008 1 C s 138 -2.653107 6 C py
14 -2.434757 1 C s 151 2.421491 6 C dxy
Vector 234 Occ=0.000000D+00 E= 3.564330D+00
MO Center= -9.3D-02, 6.5D-01, 9.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.111462 6 C s 233 3.108149 10 C s
68 2.918806 3 C s 138 2.234915 6 C py
101 -2.132396 4 N s 151 -1.969664 6 C dxy
10 -1.872732 1 C s 99 1.881400 4 N py
303 1.827216 14 H s 194 1.655087 8 N s
Vector 235 Occ=0.000000D+00 E= 3.594701D+00
MO Center= -2.1D-01, 8.0D-03, 1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.553249 10 C s 235 6.474929 10 C py
41 6.253520 2 C py 262 4.947008 11 O s
40 -4.599191 2 C px 43 -3.811160 2 C s
136 3.542880 6 C s 10 -3.521633 1 C s
196 -3.261986 8 N py 165 -3.170442 7 O s
Vector 236 Occ=0.000000D+00 E= 3.616556D+00
MO Center= -1.3D+00, 2.4D-01, 8.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.370898 14 H s 293 -2.147638 13 H s
9 2.121893 1 C pz 28 -1.628229 1 C dyz
26 -1.525498 1 C dxz 55 -1.443437 2 C dxz
13 1.388170 1 C pz 49 1.332768 2 C dxz
311 0.853636 14 H pz 5 -0.806178 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.621321D+00
MO Center= -1.3D+00, 2.5D-02, 9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.589672 1 C s 43 -5.536657 2 C s
10 4.872605 1 C s 39 -3.913406 2 C s
194 3.666019 8 N s 11 2.922474 1 C px
40 2.829478 2 C px 237 2.823876 10 C s
234 -2.703566 10 C px 262 -2.702017 11 O s
Vector 238 Occ=0.000000D+00 E= 3.637290D+00
MO Center= 2.3D-01, 8.3D-01, -9.7D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.495144 2 C dyz 233 1.377706 10 C s
235 1.193600 10 C py 28 -1.129161 1 C dyz
262 1.117986 11 O s 51 -1.074322 2 C dyz
41 0.970300 2 C py 198 -0.933975 8 N s
10 -0.920545 1 C s 194 -0.883020 8 N s
Vector 239 Occ=0.000000D+00 E= 3.675602D+00
MO Center= -1.7D-01, 2.4D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.039037 2 C s 233 5.705945 10 C s
68 -5.509292 3 C s 39 4.873832 2 C s
14 -3.997576 1 C s 136 -3.714123 6 C s
41 3.661097 2 C py 195 3.171331 8 N px
194 3.122246 8 N s 70 2.913967 3 C py
Vector 240 Occ=0.000000D+00 E= 3.696753D+00
MO Center= -9.2D-02, -3.1D-02, 1.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.801173 2 C dyz 28 -1.276432 1 C dyz
51 -1.130132 2 C dyz 84 0.832023 3 C dxz
136 -0.731361 6 C s 251 0.650421 10 C dyz
293 -0.652153 13 H s 86 0.644957 3 C dyz
249 -0.622316 10 C dxz 193 -0.613731 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.708192D+00
MO Center= -1.8D-02, 2.4D-01, 1.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.923637 6 C s 97 -5.123417 4 N s
99 4.711278 4 N py 101 -3.822279 4 N s
68 3.546457 3 C s 137 -3.400702 6 C px
262 -3.187959 11 O s 313 3.099829 15 H s
39 -2.772360 2 C s 118 -2.744023 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752973D+00
MO Center= 2.9D-01, 3.5D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.871353 6 C s 97 -4.131160 4 N s
196 -3.983840 8 N py 198 -3.412142 8 N s
137 -3.277328 6 C px 215 -2.955593 9 H s
248 2.739645 10 C dxy 194 -2.605936 8 N s
165 2.057721 7 O s 283 -1.900934 12 H s
Vector 243 Occ=0.000000D+00 E= 3.766180D+00
MO Center= -1.2D+00, 5.3D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.363206 2 C s 165 4.617362 7 O s
40 4.395521 2 C px 39 3.783756 2 C s
14 -3.643012 1 C s 137 -3.124210 6 C px
194 -3.097999 8 N s 313 -3.089563 15 H s
98 2.822913 4 N px 70 2.660402 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801294D+00
MO Center= -2.6D+00, 2.7D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.789333 2 C s 55 -0.791269 2 C dxz
288 -0.727840 12 H pz 165 0.579709 7 O s
307 -0.572784 14 H py 26 -0.531879 1 C dxz
297 0.527063 13 H py 291 0.509400 12 H pz
233 -0.496313 10 C s 310 0.486250 14 H py
Vector 245 Occ=0.000000D+00 E= 3.810292D+00
MO Center= -2.9D-01, 3.2D-01, 2.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.097634 2 C s 68 -5.292634 3 C s
233 -3.901493 10 C s 195 -2.916752 8 N px
40 2.749540 2 C px 194 2.573728 8 N s
235 -2.343301 10 C py 70 2.162551 3 C py
97 2.057578 4 N s 98 -1.682324 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811493D+00
MO Center= -4.7D-01, 3.4D-01, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.110948 2 C s 68 -4.648831 3 C s
233 -2.742720 10 C s 195 -2.508453 8 N px
194 2.044350 8 N s 70 1.868766 3 C py
40 1.716390 2 C px 97 1.671325 4 N s
98 -1.655021 4 N px 56 1.583046 2 C dyy
Vector 247 Occ=0.000000D+00 E= 3.840523D+00
MO Center= -9.3D-01, 7.6D-02, 8.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -4.017371 10 C s 54 3.887732 2 C dxy
198 3.489419 8 N s 41 3.278652 2 C py
234 -3.261308 10 C px 64 -2.977425 3 C s
40 2.769640 2 C px 194 2.776275 8 N s
238 -2.705644 10 C px 85 -2.596277 3 C dyy
Vector 248 Occ=0.000000D+00 E= 3.911102D+00
MO Center= 2.7D-01, -3.0D-01, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.269043 8 N s 97 7.709559 4 N s
40 7.194093 2 C px 233 -7.138393 10 C s
39 6.654626 2 C s 235 -6.672864 10 C py
262 -5.677806 11 O s 68 -5.609370 3 C s
137 5.504485 6 C px 10 5.449151 1 C s
Vector 249 Occ=0.000000D+00 E= 3.926856D+00
MO Center= -1.6D+00, 1.3D+00, 9.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.904662 15 H pz 321 -0.777776 15 H pz
80 -0.665375 3 C dyz 86 0.616352 3 C dyz
26 0.581775 1 C dxz 194 0.517341 8 N s
136 -0.470544 6 C s 40 0.442868 2 C px
306 -0.441173 14 H px 9 -0.438280 1 C pz
Vector 250 Occ=0.000000D+00 E= 3.943460D+00
MO Center= -7.1D-01, 1.8D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.242350 6 C s 68 2.849898 3 C s
165 -2.757046 7 O s 101 -2.550534 4 N s
82 -2.366783 3 C dxx 56 2.163894 2 C dyy
153 -2.090593 6 C dyy 234 2.026092 10 C px
137 1.933778 6 C px 64 -1.880713 3 C s
Vector 251 Occ=0.000000D+00 E= 3.963148D+00
MO Center= -3.5D-01, 1.7D-01, 2.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.948340 2 C s 233 -2.830686 10 C s
68 -2.693856 3 C s 198 2.685285 8 N s
136 -2.661624 6 C s 97 2.595990 4 N s
98 -1.906766 4 N px 6 -1.813532 1 C s
83 -1.819450 3 C dxy 247 1.779562 10 C dxx
Vector 252 Occ=0.000000D+00 E= 3.982186D+00
MO Center= -1.2D+00, 5.5D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.801475 10 C s 39 -1.462061 2 C s
198 -1.298924 8 N s 136 1.141297 6 C s
194 -1.117261 8 N s 97 -1.018259 4 N s
68 0.941258 3 C s 196 -0.727990 8 N py
83 0.714503 3 C dxy 55 0.701149 2 C dxz
Vector 253 Occ=0.000000D+00 E= 4.001291D+00
MO Center= -6.3D-01, 4.7D-01, -2.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.687464 2 C s 233 -2.115490 10 C s
14 -1.560863 1 C s 43 1.049057 2 C s
40 1.017151 2 C px 11 0.855278 1 C px
194 0.852647 8 N s 7 0.798890 1 C px
68 -0.785659 3 C s 57 0.758971 2 C dyz
Vector 254 Occ=0.000000D+00 E= 4.008294D+00
MO Center= -1.1D+00, 5.2D-01, 9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.818252 2 C s 136 1.958123 6 C s
53 -1.490840 2 C dxx 11 1.425919 1 C px
14 -1.422444 1 C s 40 1.383195 2 C px
198 -1.353020 8 N s 7 1.159170 1 C px
44 1.150046 2 C px 215 -1.087289 9 H s
Vector 255 Occ=0.000000D+00 E= 4.029054D+00
MO Center= -2.0D-01, 6.7D-01, 2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.369049 2 C s 233 -3.270866 10 C s
83 2.893911 3 C dxy 248 -2.586157 10 C dxy
53 2.533149 2 C dxx 56 -2.380049 2 C dyy
313 2.159805 15 H s 6 -2.123054 1 C s
101 1.924611 4 N s 165 1.795468 7 O s
Vector 256 Occ=0.000000D+00 E= 4.068480D+00
MO Center= 6.4D-01, 1.3D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.151654 8 N pz 136 1.087915 6 C s
100 1.081650 4 N pz 68 1.007746 3 C s
233 0.946087 10 C s 194 -0.912199 8 N s
198 -0.912421 8 N s 193 -0.836662 8 N pz
97 -0.801455 4 N s 96 -0.729795 4 N pz
Vector 257 Occ=0.000000D+00 E= 4.096833D+00
MO Center= -1.8D-01, -9.4D-02, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.118748 2 C s 14 3.910321 1 C s
68 -3.252339 3 C s 195 2.944106 8 N px
39 2.798465 2 C s 83 2.284370 3 C dxy
237 2.252683 10 C s 313 1.961799 15 H s
138 1.933269 6 C py 142 1.862874 6 C py
Vector 258 Occ=0.000000D+00 E= 4.112391D+00
MO Center= -2.6D+00, 5.4D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.019961 1 C pz 28 0.953177 1 C dyz
288 0.902769 12 H pz 291 -0.906071 12 H pz
9 -0.594308 1 C pz 22 -0.596711 1 C dyz
42 -0.593949 2 C pz 26 -0.528962 1 C dxz
20 0.522126 1 C dxz 100 -0.461639 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136601D+00
MO Center= -1.6D-01, 1.2D-01, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.561840 15 H s 233 3.414511 10 C s
85 -2.814015 3 C dyy 64 -2.261119 3 C s
119 2.006703 5 H s 200 -1.852440 8 N py
196 -1.713119 8 N py 216 -1.700014 9 H s
103 -1.686879 4 N py 101 -1.641119 4 N s
Vector 260 Occ=0.000000D+00 E= 4.175180D+00
MO Center= -2.1D+00, 2.2D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.043443 2 C py 68 -3.269591 3 C s
39 3.174873 2 C s 70 2.857574 3 C py
54 2.075958 2 C dxy 262 -1.613578 11 O s
234 -1.544218 10 C px 69 1.478156 3 C px
40 1.433667 2 C px 313 -1.435690 15 H s
Vector 261 Occ=0.000000D+00 E= 4.182329D+00
MO Center= -2.0D+00, 5.3D-01, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.097182 1 C s 43 -2.145673 2 C s
68 -1.828094 3 C s 10 1.809553 1 C s
82 -1.702444 3 C dxx 97 1.697650 4 N s
54 -1.656451 2 C dxy 140 -1.568721 6 C s
194 1.559903 8 N s 98 -1.464354 4 N px
Vector 262 Occ=0.000000D+00 E= 4.222156D+00
MO Center= -7.1D-02, 5.0D-02, 1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.368155 2 C s 233 -6.291047 10 C s
194 5.972435 8 N s 68 -5.322047 3 C s
97 5.000767 4 N s 40 3.215077 2 C px
136 -2.822039 6 C s 70 2.804725 3 C py
150 -2.787225 6 C dxx 195 -2.526642 8 N px
Vector 263 Occ=0.000000D+00 E= 4.266797D+00
MO Center= -1.3D-01, 1.7D+00, 2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.596694 2 C s 69 5.434856 3 C px
41 4.896887 2 C py 68 -4.030761 3 C s
97 -3.152147 4 N s 98 3.152263 4 N px
70 2.405498 3 C py 10 -2.135534 1 C s
102 2.055208 4 N px 233 1.784313 10 C s
Vector 264 Occ=0.000000D+00 E= 4.351844D+00
MO Center= -2.1D+00, -9.4D-02, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -4.737435 10 C s 14 4.631997 1 C s
68 4.607121 3 C s 43 -4.182693 2 C s
97 -2.982507 4 N s 54 2.862560 2 C dxy
10 2.706895 1 C s 41 -2.658144 2 C py
237 2.525365 10 C s 98 1.963338 4 N px
Vector 265 Occ=0.000000D+00 E= 4.371803D+00
MO Center= 3.1D-01, 3.1D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.190939 2 C s 39 -3.798632 2 C s
14 -3.759692 1 C s 68 3.339171 3 C s
35 2.835803 2 C s 136 -2.687715 6 C s
53 2.612700 2 C dxx 194 2.580753 8 N s
196 2.476889 8 N py 10 2.398019 1 C s
Vector 266 Occ=0.000000D+00 E= 4.423633D+00
MO Center= -1.6D-01, 1.2D-01, 2.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.523997 10 C dxy 53 4.116721 2 C dxx
56 -3.807751 2 C dyy 83 3.773524 3 C dxy
140 3.565905 6 C s 10 3.299398 1 C s
98 3.080186 4 N px 39 2.873334 2 C s
6 -2.735424 1 C s 247 2.337569 10 C dxx
Vector 267 Occ=0.000000D+00 E= 4.633196D+00
MO Center= -7.2D-01, 4.3D-01, 6.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.617863 3 C s 97 -4.826699 4 N s
40 -4.045672 2 C px 313 -3.603075 15 H s
10 -3.287461 1 C s 83 -3.219918 3 C dxy
262 3.113023 11 O s 39 -3.074278 2 C s
235 2.761294 10 C py 85 2.401294 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.770102D+00
MO Center= -1.8D+00, 5.1D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.371098 3 C s 53 -3.985833 2 C dxx
10 -3.760816 1 C s 313 -3.760448 15 H s
97 -3.275529 4 N s 85 3.202208 3 C dyy
6 3.133281 1 C s 83 -3.078159 3 C dxy
194 -2.746066 8 N s 7 2.250451 1 C px
Vector 269 Occ=0.000000D+00 E= 4.934951D+00
MO Center= 9.4D-01, 4.7D-01, -4.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.292097 4 N dxz 204 1.119724 8 N dxz
113 -1.038856 4 N dxz 210 -0.870249 8 N dxz
109 -0.819622 4 N dyz 115 0.642589 4 N dyz
206 0.590848 8 N dyz 212 -0.463947 8 N dyz
195 0.430414 8 N px 97 -0.398383 4 N s
Vector 270 Occ=0.000000D+00 E= 4.964512D+00
MO Center= 1.1D+00, 1.7D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.809555 6 C s 97 -3.675846 4 N s
194 -2.591491 8 N s 43 -1.775316 2 C s
132 -1.644174 6 C s 39 -1.568696 2 C s
192 1.446811 8 N py 165 -1.348197 7 O s
95 -1.273937 4 N py 133 1.225747 6 C px
Vector 271 Occ=0.000000D+00 E= 4.986507D+00
MO Center= 8.1D-01, -7.4D-01, -4.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.549357 8 N dyz 212 -1.249672 8 N dyz
204 -0.602000 8 N dxz 251 0.595906 10 C dyz
194 0.557748 8 N s 265 0.553821 11 O pz
261 -0.550628 11 O pz 109 0.530080 4 N dyz
210 0.485284 8 N dxz 164 -0.463400 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.995221D+00
MO Center= 1.1D+00, 9.2D-01, -6.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.516186 4 N dyz 115 -1.295348 4 N dyz
164 0.746073 7 O pz 168 -0.680110 7 O pz
107 0.640820 4 N dxz 152 0.637445 6 C dxz
160 -0.614970 7 O pz 86 0.527301 3 C dyz
113 -0.524259 4 N dxz 172 0.337659 7 O pz
Vector 273 Occ=0.000000D+00 E= 5.044701D+00
MO Center= -1.0D+00, 1.3D+00, 9.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.741640 8 N s 40 2.669949 2 C px
233 -2.231431 10 C s 66 2.165603 3 C py
97 2.003280 4 N s 37 1.657389 2 C py
198 1.598857 8 N s 64 -1.575150 3 C s
137 1.520725 6 C px 234 -1.495371 10 C px
Vector 274 Occ=0.000000D+00 E= 5.061540D+00
MO Center= -1.8D+00, -1.5D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.217210 1 C pz 22 -1.004425 1 C dyz
20 -0.804520 1 C dxz 303 0.806006 14 H s
204 -0.773116 8 N dxz 293 -0.772600 13 H s
210 0.698388 8 N dxz 113 -0.627002 4 N dxz
107 0.615090 4 N dxz 308 0.614125 14 H pz
Vector 275 Occ=0.000000D+00 E= 5.074784D+00
MO Center= 3.1D-01, -5.5D-01, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.969650 11 O pz 107 0.816978 4 N dxz
164 -0.799430 7 O pz 113 -0.781700 4 N dxz
257 -0.775391 11 O pz 240 -0.686590 10 C pz
265 -0.666419 11 O pz 210 0.657539 8 N dxz
204 -0.644320 8 N dxz 160 0.640021 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.090505D+00
MO Center= 1.8D+00, 2.2D-01, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.983221 4 N s 138 -2.278717 6 C py
194 -2.221683 8 N s 43 1.181710 2 C s
163 -1.169825 7 O py 198 -1.107379 8 N s
167 1.100566 7 O py 103 -1.029881 4 N py
64 -0.956268 3 C s 99 -0.953707 4 N py
Vector 277 Occ=0.000000D+00 E= 5.097543D+00
MO Center= 6.1D-01, -3.5D-01, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.100396 8 N dxz 210 -1.096918 8 N dxz
97 1.049723 4 N s 43 0.721390 2 C s
154 -0.703387 6 C dyz 194 -0.657484 8 N s
115 -0.651605 4 N dyz 109 0.629238 4 N dyz
261 0.624503 11 O pz 249 -0.609939 10 C dxz
Vector 278 Occ=0.000000D+00 E= 5.124507D+00
MO Center= 7.3D-01, -3.2D-01, -5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.088934 8 N dyz 206 1.036242 8 N dyz
152 -0.775779 6 C dxz 261 0.779569 11 O pz
164 0.765440 7 O pz 107 -0.742095 4 N dxz
113 0.743286 4 N dxz 115 0.729973 4 N dyz
55 -0.651183 2 C dxz 109 -0.649581 4 N dyz
Vector 279 Occ=0.000000D+00 E= 5.166091D+00
MO Center= -1.7D+00, -1.6D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.587106 8 N s 43 3.222007 2 C s
233 -2.936447 10 C s 54 2.393681 2 C dxy
14 -2.348235 1 C s 44 -1.947161 2 C px
237 -1.885992 10 C s 39 -1.590554 2 C s
8 1.421121 1 C py 234 -1.331295 10 C px
Vector 280 Occ=0.000000D+00 E= 5.217251D+00
MO Center= -9.8D-01, -5.0D-01, 6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.291013 8 N s 56 2.089180 2 C dyy
248 1.671168 10 C dxy 234 -1.598949 10 C px
53 -1.483832 2 C dxx 209 1.334989 8 N dxy
39 -1.236912 2 C s 43 1.222519 2 C s
14 -1.159651 1 C s 195 -1.143130 8 N px
Vector 281 Occ=0.000000D+00 E= 5.351750D+00
MO Center= 5.3D-01, 9.4D-01, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.910212 1 C s 97 -2.918976 4 N s
112 2.617599 4 N dxy 43 -2.049454 2 C s
68 2.046282 3 C s 140 -2.003526 6 C s
54 1.906269 2 C dxy 83 1.696775 3 C dxy
209 1.452884 8 N dxy 132 1.424752 6 C s
Vector 282 Occ=0.000000D+00 E= 5.385736D+00
MO Center= 4.7D-01, -5.5D-02, -1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.461856 3 C s 40 -2.764989 2 C px
39 -2.367145 2 C s 14 -2.130059 1 C s
112 -2.140200 4 N dxy 209 2.000736 8 N dxy
136 1.989366 6 C s 194 -1.856612 8 N s
233 1.766977 10 C s 83 -1.668191 3 C dxy
Vector 283 Occ=0.000000D+00 E= 5.436128D+00
MO Center= 6.0D-01, 5.2D-01, -2.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.007831 4 N s 14 -3.629507 1 C s
233 -3.178940 10 C s 43 3.109071 2 C s
40 2.003555 2 C px 85 -2.013141 3 C dyy
65 1.910787 3 C px 140 1.805378 6 C s
94 1.717466 4 N px 237 -1.610971 10 C s
Vector 284 Occ=0.000000D+00 E= 5.510269D+00
MO Center= 9.0D-01, 1.9D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.602465 3 C s 140 -1.961755 6 C s
111 1.851758 4 N dxx 209 -1.835880 8 N dxy
82 -1.610446 3 C dxx 200 1.559411 8 N py
64 -1.492166 3 C s 216 1.470297 9 H s
119 -1.460172 5 H s 112 -1.426169 4 N dxy
Vector 285 Occ=0.000000D+00 E= 5.547561D+00
MO Center= 1.0D+00, -3.7D-02, -4.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.453242 8 N s 97 3.423736 4 N s
233 3.184462 10 C s 153 -2.827109 6 C dyy
14 2.682806 1 C s 43 -2.519824 2 C s
64 -2.391852 3 C s 229 -2.221098 10 C s
208 2.055931 8 N dxx 247 -1.959769 10 C dxx
Vector 286 Occ=0.000000D+00 E= 5.605071D+00
MO Center= 5.8D-01, -1.6D-01, -2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.854855 4 N s 198 3.747658 8 N s
101 -2.916448 4 N s 215 2.386176 9 H s
194 -2.315218 8 N s 234 -2.174472 10 C px
118 -2.070563 5 H s 54 2.008005 2 C dxy
41 1.870045 2 C py 85 -1.789441 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758247D+00
MO Center= 8.4D-01, 1.5D-02, -5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.553480 6 C dxy 41 3.059391 2 C py
68 -2.882792 3 C s 138 -2.870005 6 C py
101 2.588359 4 N s 234 -2.520059 10 C px
195 -2.300345 8 N px 233 2.194113 10 C s
209 -2.039652 8 N dxy 248 -1.963372 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.913893D+00
MO Center= 1.1D+00, 1.7D-01, -5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.728531 4 N s 151 1.752074 6 C dxy
83 1.495164 3 C dxy 209 1.502343 8 N dxy
216 1.440009 9 H s 119 -1.414482 5 H s
248 1.391804 10 C dxy 194 -1.372785 8 N s
138 -1.347932 6 C py 118 -1.229610 5 H s
Vector 289 Occ=0.000000D+00 E= 6.037082D+00
MO Center= 9.1D-01, 2.9D-01, -4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.052170 8 N dxy 83 2.900391 3 C dxy
248 -2.759774 10 C dxy 112 2.696626 4 N dxy
150 -1.988397 6 C dxx 53 1.919438 2 C dxx
153 1.805332 6 C dyy 313 1.800109 15 H s
165 1.642975 7 O s 56 -1.603931 2 C dyy
Vector 290 Occ=0.000000D+00 E= 6.386549D+00
MO Center= 2.2D-01, -1.1D+00, -4.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.227501 8 N s 248 -2.780978 10 C dxy
39 2.618477 2 C s 150 -2.549732 6 C dxx
97 2.494867 4 N s 40 2.469056 2 C px
250 -2.375994 10 C dyy 231 1.972021 10 C py
260 1.860039 11 O py 68 -1.805627 3 C s
Vector 291 Occ=0.000000D+00 E= 6.453067D+00
MO Center= 1.4D+00, -3.6D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.771220 6 C px 150 2.452720 6 C dxx
97 -2.292999 4 N s 162 2.069173 7 O px
231 1.749846 10 C py 179 -1.553168 7 O dxx
132 1.434853 6 C s 43 1.413564 2 C s
260 1.244962 11 O py 250 -1.212905 10 C dyy
Vector 292 Occ=0.000000D+00 E= 6.820537D+00
MO Center= 1.1D+00, -8.2D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.428364 7 O dyz 272 -1.222375 11 O dxz
183 -0.755289 7 O dyz 278 0.643295 11 O dxz
274 0.539059 11 O dyz 154 0.402533 6 C dyz
249 -0.334545 10 C dxz 280 -0.284551 11 O dyz
197 0.205979 8 N pz 57 0.198293 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838566D+00
MO Center= 7.9D-01, -9.7D-01, -8.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.335583 7 O dyz 272 1.268747 11 O dxz
183 -0.724761 7 O dyz 278 -0.688344 11 O dxz
274 -0.652798 11 O dyz 154 0.463527 6 C dyz
249 0.440290 10 C dxz 57 -0.351078 2 C dyz
280 0.349973 11 O dyz 210 0.340383 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.900339D+00
MO Center= 1.5D+00, -5.4D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.663494 2 C s 68 -1.046777 3 C s
10 -0.981700 1 C s 150 -0.973408 6 C dxx
165 0.858538 7 O s 176 0.816496 7 O dyy
153 0.810628 6 C dyy 178 -0.744727 7 O dzz
235 -0.726050 10 C py 140 -0.709995 6 C s
Vector 295 Occ=0.000000D+00 E= 6.936447D+00
MO Center= 3.3D-01, -1.2D+00, -5.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.779744 10 C dxy 10 -1.415323 1 C s
43 1.362509 2 C s 209 1.277647 8 N dxy
14 -1.220718 1 C s 56 1.158328 2 C dyy
150 1.035742 6 C dxx 233 0.976148 10 C s
153 -0.943154 6 C dyy 165 -0.937180 7 O s
Vector 296 Occ=0.000000D+00 E= 7.049484D+00
MO Center= 1.5D+00, -5.2D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.606472 7 O dxz 181 -1.169098 7 O dxz
274 1.035290 11 O dyz 280 -0.750763 11 O dyz
152 -0.688297 6 C dxz 272 0.563445 11 O dxz
251 -0.457702 10 C dyz 168 0.406815 7 O pz
278 -0.404648 11 O dxz 265 -0.294719 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.066942D+00
MO Center= 3.0D-01, -1.3D+00, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.495641 11 O dyz 175 -1.159887 7 O dxz
280 -1.103655 11 O dyz 181 0.857372 7 O dxz
251 -0.732969 10 C dyz 272 0.669008 11 O dxz
152 0.617932 6 C dxz 278 -0.497742 11 O dxz
55 0.445611 2 C dxz 265 -0.433375 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319774D+00
MO Center= 1.2D+00, -7.0D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.080573 7 O s 262 1.982742 11 O s
151 1.957205 6 C dxy 250 -1.658009 10 C dyy
194 1.629135 8 N s 14 -1.366549 1 C s
174 -1.347448 7 O dxy 180 1.332019 7 O dxy
271 -1.164885 11 O dxy 277 1.158162 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329163D+00
MO Center= 1.7D+00, -3.9D-01, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.954449 11 O s 165 2.393152 7 O s
151 -2.364199 6 C dxy 97 1.721633 4 N s
250 -1.596755 10 C dyy 174 1.434202 7 O dxy
180 -1.428568 7 O dxy 264 1.258270 11 O py
166 -1.234689 7 O px 153 -1.219942 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.342139D+00
MO Center= -4.9D-01, -1.8D+00, -2.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.835980 11 O s 247 -2.108264 10 C dxx
39 1.940397 2 C s 248 -1.670711 10 C dxy
10 -1.620551 1 C s 264 1.582369 11 O py
43 -1.226742 2 C s 235 1.124306 10 C py
97 1.116060 4 N s 165 1.056752 7 O s
Vector 301 Occ=0.000000D+00 E= 7.377637D+00
MO Center= 1.2D+00, -7.0D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.028607 7 O s 262 -5.602035 11 O s
39 4.631584 2 C s 235 -3.540289 10 C py
137 -2.828749 6 C px 166 -2.666472 7 O px
150 -2.544511 6 C dxx 250 2.151572 10 C dyy
68 -2.051675 3 C s 264 -2.032412 11 O py
Vector 302 Occ=0.000000D+00 E= 8.655141D+00
MO Center= -8.4D-01, 8.0D-01, 7.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.096047 3 C s 35 4.976020 2 C s
43 -4.620186 2 C s 14 4.554216 1 C s
64 4.326544 3 C s 39 3.871461 2 C s
237 2.544407 10 C s 52 -2.243028 2 C dzz
47 -2.227678 2 C dxx 81 -2.229428 3 C dzz
Vector 303 Occ=0.000000D+00 E= 8.824194D+00
MO Center= 7.8D-01, -5.5D-02, -5.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.044479 6 C s 132 4.576048 6 C s
233 -3.432938 10 C s 229 -3.118158 10 C s
150 -2.643206 6 C dxx 144 -2.532313 6 C dxx
149 -2.512364 6 C dzz 147 -2.482216 6 C dyy
155 -2.316106 6 C dzz 43 -2.265233 2 C s
Vector 304 Occ=0.000000D+00 E= 8.825684D+00
MO Center= -2.3D+00, 2.7D-01, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.195024 1 C s 6 6.135355 1 C s
14 4.761449 1 C s 43 -4.782874 2 C s
136 -3.031956 6 C s 21 -3.006435 1 C dyy
23 -3.014238 1 C dzz 18 -2.970493 1 C dxx
27 -2.512063 1 C dyy 29 -2.417988 1 C dzz
Vector 305 Occ=0.000000D+00 E= 8.852586D+00
MO Center= 5.4D-02, -3.0D-01, -1.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.583422 10 C s 136 5.759453 6 C s
229 4.320099 10 C s 43 -3.490288 2 C s
14 2.999138 1 C s 132 2.886997 6 C s
198 -2.570007 8 N s 244 -2.338692 10 C dyy
241 -2.294327 10 C dxx 246 -2.298771 10 C dzz
Vector 306 Occ=0.000000D+00 E= 8.966824D+00
MO Center= -9.5D-01, 4.4D-01, 7.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.758351 2 C s 68 -6.578935 3 C s
233 -5.557906 10 C s 35 3.803115 2 C s
10 -3.297062 1 C s 64 -3.198647 3 C s
43 -2.679916 2 C s 52 -2.149411 2 C dzz
47 -2.108203 2 C dxx 50 -2.117291 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286906D+01
MO Center= 8.9D-01, 1.3D+00, -3.8D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.507176 4 N s 93 5.915991 4 N s
110 -3.195545 4 N dzz 111 -3.147696 4 N dxx
105 -3.126312 4 N dxx 108 -3.134145 4 N dyy
114 -3.100286 4 N dyy 116 -2.879451 4 N dzz
194 2.844078 8 N s 233 -2.396158 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289654D+01
MO Center= 9.0D-01, -7.6D-01, -3.6D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.777169 8 N s 190 5.919546 8 N s
207 -3.195574 8 N dzz 202 -3.137127 8 N dxx
211 -3.141194 8 N dyy 205 -3.124959 8 N dyy
208 -3.125230 8 N dxx 213 -2.899434 8 N dzz
68 -1.999392 3 C s 101 1.893596 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784587D+01
MO Center= 2.7D+00, 1.6D-01, -2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.619465 7 O s 161 7.295871 7 O s
173 -3.233027 7 O dxx 176 -3.218167 7 O dyy
178 -3.230364 7 O dzz 182 -2.818290 7 O dyy
184 -2.783164 7 O dzz 179 -2.680772 7 O dxx
43 2.609104 2 C s 137 -2.255367 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789410D+01
MO Center= -8.0D-01, -2.0D+00, 1.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.190141 11 O s 258 7.188005 11 O s
273 -3.240016 11 O dyy 270 -3.223779 11 O dxx
275 -3.227633 11 O dzz 276 -2.866501 11 O dxx
281 -2.867406 11 O dzz 235 2.827341 10 C py
279 -2.755047 11 O dyy 39 -2.521156 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546020D+01
MO Center= -9.2D-01, 5.7D-01, 7.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.944770 2 C s 14 6.579171 1 C s
68 5.292701 3 C s 39 5.059447 2 C s
35 4.695892 2 C s 136 3.785944 6 C s
237 3.739445 10 C s 64 3.573772 3 C s
31 -3.380398 2 C s 233 3.350660 10 C s
Vector 312 Occ=0.000000D+00 E= 3.564249D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.735536 1 C s 6 5.443483 1 C s
39 -4.906978 2 C s 2 -4.242438 1 C s
136 -4.008256 6 C s 14 2.954872 1 C s
27 -2.826485 1 C dyy 29 -2.631605 1 C dzz
21 -2.604913 1 C dyy 23 -2.616528 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598015D+01
MO Center= -4.6D-01, 1.7D-01, 4.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.167958 10 C s 68 -4.778240 3 C s
229 3.785265 10 C s 43 -3.718917 2 C s
14 3.574438 1 C s 64 -3.494069 3 C s
136 3.208915 6 C s 225 -3.139109 10 C s
60 2.992167 3 C s 198 -2.669116 8 N s
Vector 314 Occ=0.000000D+00 E= 3.599826D+01
MO Center= 6.5D-01, -4.5D-02, -4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.330776 6 C s 233 -4.359654 10 C s
43 -3.986587 2 C s 132 3.965239 6 C s
128 -3.643160 6 C s 150 -2.943921 6 C dxx
153 -2.864234 6 C dyy 155 -2.707246 6 C dzz
229 -2.570376 10 C s 225 2.389478 10 C s
Vector 315 Occ=0.000000D+00 E= 3.636915D+01
MO Center= -3.1D-01, 2.7D-01, 3.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.579158 2 C s 233 -6.577693 10 C s
68 -5.641167 3 C s 136 -5.130955 6 C s
35 3.642037 2 C s 31 -2.826836 2 C s
43 -2.814008 2 C s 64 -2.610954 3 C s
132 -2.591870 6 C s 14 2.237693 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151396D+01
MO Center= 9.0D-01, 5.1D-01, -3.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.095939 4 N s 194 7.003183 8 N s
89 -3.530770 4 N s 93 3.267556 4 N s
136 -3.168151 6 C s 68 -3.062026 3 C s
111 -2.979400 4 N dxx 114 -2.899970 4 N dyy
186 -2.845125 8 N s 233 -2.804289 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198096D+01
MO Center= 8.9D-01, 2.5D-02, -3.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.143658 8 N s 97 -5.291923 4 N s
186 -3.562509 8 N s 190 3.570666 8 N s
93 -3.171714 4 N s 89 2.873343 4 N s
208 -2.829825 8 N dxx 101 2.811341 4 N s
211 -2.786205 8 N dyy 198 -2.769949 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758760D+01
MO Center= 2.7D+00, 1.8D-01, -2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790417 7 O s 161 5.011198 7 O s
157 -4.267165 7 O s 43 2.942839 2 C s
156 2.653130 7 O s 182 -2.605032 7 O dyy
184 -2.572628 7 O dzz 137 -2.510151 6 C px
179 -2.507964 7 O dxx 194 -2.355411 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781156D+01
MO Center= -8.4D-01, -2.0D+00, 1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.460757 11 O s 258 4.926359 11 O s
254 -4.284762 11 O s 235 3.164344 10 C py
39 -2.917557 2 C s 276 -2.680055 11 O dxx
281 -2.675006 11 O dzz 253 2.657129 11 O s
279 -2.594879 11 O dyy 273 -2.353184 11 O dyy
center of mass
--------------
x = 0.11983425 y = -0.05275481 z = -0.00867197
moments of inertia (a.u.)
------------------
599.670483164629 -150.533830154186 85.027941516664
-150.533830154186 1255.009194137546 3.457687268247
85.027941516664 3.457687268247 1831.439166223076
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.715970 -0.653904 -0.653904 0.591839
1 0 1 0 1.590496 0.809028 0.809028 -0.027559
1 0 0 1 0.089922 0.070794 0.070794 -0.051665
2 2 0 0 -45.708615 -364.092319 -364.092319 682.476024
2 1 1 0 -4.215005 -36.421425 -36.421425 68.627844
2 1 0 1 0.530034 23.432958 23.432958 -46.335882
2 0 2 0 -36.802389 -179.352566 -179.352566 321.902743
2 0 1 1 0.219424 0.655073 0.655073 -1.090722
2 0 0 2 -39.176274 -23.984580 -23.984580 8.792886
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.123012 0.417364 0.338047 0.000724 -0.003791 -0.000232
2 C -2.303767 0.524159 0.178194 -0.005772 0.002847 0.000251
3 C -0.937909 2.670998 0.116150 -0.002140 0.001722 0.000673
4 N 1.672381 2.679840 -0.072448 0.006649 0.000577 -0.000991
5 H 2.646756 4.301044 -0.155205 -0.000877 -0.003885 0.000113
6 C 3.126225 0.522756 -0.207313 -0.001255 0.003536 0.000473
7 O 5.410469 0.552930 -0.426882 0.001253 -0.000088 -0.000807
8 N 1.706343 -1.670278 -0.069955 -0.004761 -0.000582 0.000960
9 H 2.699239 -3.299393 -0.173018 0.000996 -0.000546 0.000068
10 C -0.919673 -1.888818 0.056324 0.005946 -0.003043 -0.000101
11 O -1.919543 -3.957943 0.059105 -0.000227 0.001703 -0.000437
12 H -5.922924 2.310059 0.468994 -0.000126 -0.000171 0.000026
13 H -5.731746 -0.656166 1.985400 -0.000060 0.001147 0.000120
14 H -5.920191 -0.503646 -1.322221 0.000041 0.001225 -0.000159
15 H -1.808956 4.514952 0.195011 -0.000390 -0.000652 0.000042
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.27 |
----------------------------------------
| WALL | 0.21 | 188.27 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -454.29465194 -2.9D-03 0.00435 0.00105 0.02641 0.08152 2606.9
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 1.49535 -0.00053
2 Stretch 1 12 1.08955 -0.00011
3 Stretch 1 13 1.08923 -0.00048
4 Stretch 1 14 1.08967 -0.00044
5 Stretch 2 3 1.34689 0.00094
6 Stretch 2 10 1.47345 0.00277
7 Stretch 3 4 1.38491 0.00435
8 Stretch 3 15 1.07998 -0.00042
9 Stretch 4 5 1.00189 -0.00378
10 Stretch 4 6 1.37839 -0.00266
11 Stretch 6 7 1.21445 0.00132
12 Stretch 6 8 1.38442 0.00185
13 Stretch 8 9 1.01106 0.00098
14 Stretch 8 10 1.39603 -0.00231
15 Stretch 10 11 1.21607 -0.00143
16 Bend 1 2 3 124.65552 0.00166
17 Bend 1 2 10 117.75277 -0.00006
18 Bend 2 1 12 110.88297 -0.00010
19 Bend 2 1 13 111.10257 0.00024
20 Bend 2 1 14 110.94856 0.00010
21 Bend 2 3 4 122.67251 -0.00105
22 Bend 2 3 15 122.14812 0.00018
23 Bend 2 10 8 115.15765 0.00090
24 Bend 2 10 11 124.32861 -0.00101
25 Bend 3 2 10 117.58925 -0.00159
26 Bend 3 4 5 121.28851 0.00054
27 Bend 3 4 6 123.89166 0.00017
28 Bend 4 3 15 115.17752 0.00086
29 Bend 4 6 7 123.33972 -0.00024
30 Bend 4 6 8 112.86393 0.00060
31 Bend 5 4 6 114.80960 -0.00071
32 Bend 6 8 9 115.45984 -0.00077
33 Bend 6 8 10 127.74865 0.00096
34 Bend 7 6 8 123.79628 -0.00036
35 Bend 8 10 11 120.51372 0.00011
36 Bend 9 8 10 116.69464 -0.00021
37 Bend 12 1 13 108.27862 -0.00030
38 Bend 12 1 14 108.18149 -0.00027
39 Bend 13 1 14 107.30870 0.00032
40 Torsion 1 2 3 4 -178.96311 0.00021
41 Torsion 1 2 3 15 0.51889 0.00005
42 Torsion 1 2 10 8 -179.50845 -0.00007
43 Torsion 1 2 10 11 0.54734 0.00007
44 Torsion 2 3 4 5 178.58617 -0.00012
45 Torsion 2 3 4 6 -0.18918 -0.00012
46 Torsion 2 10 8 6 -3.16761 -0.00012
47 Torsion 2 10 8 9 -179.40116 0.00006
48 Torsion 3 2 1 12 -2.12525 -0.00003
49 Torsion 3 2 1 13 -122.59323 0.00025
50 Torsion 3 2 1 14 118.11739 -0.00038
51 Torsion 3 2 10 8 1.03597 -0.00005
52 Torsion 3 2 10 11 -178.90824 0.00010
53 Torsion 3 4 6 7 178.36542 -0.00012
54 Torsion 3 4 6 8 -1.53982 0.00001
55 Torsion 4 3 2 10 0.45118 0.00017
56 Torsion 4 6 8 9 179.63089 0.00001
57 Torsion 4 6 8 10 3.35777 0.00018
58 Torsion 5 4 3 15 -0.92921 0.00003
59 Torsion 5 4 6 7 -0.48163 -0.00013
60 Torsion 5 4 6 8 179.61313 -0.00000
61 Torsion 6 4 3 15 -179.70456 0.00003
62 Torsion 6 8 10 11 176.77891 -0.00026
63 Torsion 7 6 8 9 -0.27385 0.00014
64 Torsion 7 6 8 10 -176.54697 0.00031
65 Torsion 9 8 10 11 0.54536 -0.00008
66 Torsion 10 2 1 12 178.46134 0.00002
67 Torsion 10 2 1 13 57.99335 0.00030
68 Torsion 10 2 1 14 -61.29603 -0.00033
69 Torsion 10 2 3 15 179.93318 0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.53457E-06
Largest S eigenvalue : 8.16384E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.53D-06 8.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 2608.1
Time prior to 1st pass: 2608.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2946957826 -8.94D+02 1.24D-04 1.03D-03 2690.0
d= 0,ls=0.0,diis 2 -454.2948278337 -1.32D-04 3.50D-05 6.93D-05 2771.9
d= 0,ls=0.0,diis 3 -454.2948146857 1.31D-05 2.31D-05 1.92D-04 2853.5
d= 0,ls=0.0,diis 4 -454.2948347498 -2.01D-05 5.30D-06 6.34D-06 2935.4
d= 0,ls=0.0,diis 5 -454.2948352617 -5.12D-07 2.15D-06 1.36D-06 3017.3
Total DFT energy = -454.294835261714
One electron energy = -1488.406501563783
Coulomb energy = 655.040843867384
Exchange-Corr. energy = -60.485639151091
Nuclear repulsion energy = 439.556461585776
Numeric. integr. density = 65.999952445736
Total iterative time = 409.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911827D+01
MO Center= 2.9D+00, 2.9D-01, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552681 7 O s 157 0.463298 7 O s
165 0.044182 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911550D+01
MO Center= -1.0D+00, -2.1D+00, 3.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463258 11 O s
262 0.047087 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439527D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457125 4 N s
97 0.058456 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438064D+01
MO Center= 9.0D-01, -8.9D-01, -3.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457107 8 N s
194 0.066382 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033513D+01
MO Center= 1.7D+00, 2.8D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565323 6 C s 128 0.452883 6 C s
136 0.076007 6 C s 132 0.026776 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030183D+01
MO Center= -4.9D-01, -1.0D+00, 2.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452870 10 C s
233 0.063291 10 C s 229 0.029049 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025835D+01
MO Center= -5.0D-01, 1.4D+00, 5.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452713 3 C s
68 0.056673 3 C s 64 0.032950 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020980D+01
MO Center= -1.2D+00, 2.7D-01, 9.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452632 2 C s
39 0.057518 2 C s 43 -0.052103 2 C s
14 0.046826 1 C s 35 0.033821 2 C s
Vector 9 Occ=2.000000D+00 E=-1.018584D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565210 1 C s 2 0.452811 1 C s
10 0.057019 1 C s 6 0.037681 1 C s
43 -0.034909 2 C s 14 0.034678 1 C s
Vector 10 Occ=2.000000D+00 E=-1.091791D+00
MO Center= 1.6D+00, 1.0D-01, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.334747 7 O s 132 0.247288 6 C s
165 0.222019 7 O s 190 0.194365 8 N s
93 0.186029 4 N s 258 0.126720 11 O s
157 -0.115631 7 O s 136 0.112137 6 C s
128 -0.107619 6 C s 229 0.104562 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059667D+00
MO Center= -2.5D-01, -1.4D+00, -5.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.410179 11 O s 262 0.298667 11 O s
229 0.213703 10 C s 161 -0.183480 7 O s
165 -0.145621 7 O s 254 -0.142083 11 O s
233 0.106886 10 C s 225 -0.096898 10 C s
253 -0.092258 11 O s 190 0.091677 8 N s
Vector 12 Occ=2.000000D+00 E=-9.921333D-01
MO Center= 1.0D+00, 7.3D-01, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366962 4 N s 161 -0.279488 7 O s
165 -0.194556 7 O s 64 0.162180 3 C s
97 0.149886 4 N s 89 -0.123502 4 N s
190 0.123285 8 N s 258 -0.123005 11 O s
133 -0.121209 6 C px 129 -0.097622 6 C px
Vector 13 Occ=2.000000D+00 E=-9.400078D-01
MO Center= 7.3D-01, -3.7D-01, -4.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.419986 8 N s 93 -0.227171 4 N s
194 0.195954 8 N s 258 -0.176765 11 O s
186 -0.143655 8 N s 97 -0.124686 4 N s
262 -0.116995 11 O s 134 -0.095125 6 C py
185 -0.094195 8 N s 230 0.087560 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305674D-01
MO Center= -9.4D-01, 4.8D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335299 2 C s 64 0.227833 3 C s
6 0.196036 1 C s 14 0.138880 1 C s
93 -0.138871 4 N s 39 0.137232 2 C s
43 -0.130282 2 C s 31 -0.127689 2 C s
229 0.104091 10 C s 30 -0.086043 2 C s
Vector 15 Occ=2.000000D+00 E=-7.277897D-01
MO Center= -1.0D+00, 6.1D-01, 7.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.310184 1 C s 64 -0.264315 3 C s
132 0.161411 6 C s 94 0.140365 4 N px
10 0.119184 1 C s 2 -0.114480 1 C s
161 -0.100651 7 O s 68 -0.099903 3 C s
36 -0.095019 2 C px 90 0.094687 4 N px
Vector 16 Occ=2.000000D+00 E=-6.909315D-01
MO Center= -3.2D-01, 1.5D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209923 10 C s 6 0.201092 1 C s
35 -0.121289 2 C s 95 0.114068 4 N py
64 0.112972 3 C s 190 0.112907 8 N s
191 0.111933 8 N px 215 0.110621 9 H s
231 -0.099064 10 C py 132 -0.094286 6 C s
Vector 17 Occ=2.000000D+00 E=-6.754507D-01
MO Center= 5.9D-01, 9.0D-04, -2.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.235146 6 C s 229 -0.213823 10 C s
191 0.169162 8 N px 258 0.146319 11 O s
192 0.141770 8 N py 95 -0.135398 4 N py
64 0.127692 3 C s 262 0.126939 11 O s
118 -0.122628 5 H s 187 0.112067 8 N px
Vector 18 Occ=2.000000D+00 E=-5.841128D-01
MO Center= -1.0D-01, 6.8D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218940 4 N px 35 0.197996 2 C s
65 -0.188013 3 C px 90 0.148220 4 N px
6 -0.136391 1 C s 61 -0.132112 3 C px
118 0.122572 5 H s 98 0.101827 4 N px
215 0.100221 9 H s 191 0.098294 8 N px
Vector 19 Occ=2.000000D+00 E=-5.772704D-01
MO Center= -4.1D-02, 1.4D-01, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.165632 10 C px 95 -0.163718 4 N py
134 0.164291 6 C py 37 0.158294 2 C py
191 -0.144894 8 N px 130 0.113258 6 C py
91 -0.112205 4 N py 226 0.112569 10 C px
64 0.111316 3 C s 33 0.108616 2 C py
Vector 20 Occ=2.000000D+00 E=-5.333471D-01
MO Center= 4.0D-01, 3.6D-01, -7.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215176 8 N py 215 -0.175158 9 H s
66 0.149735 3 C py 188 0.147475 8 N py
313 0.137335 15 H s 214 -0.128624 9 H s
95 0.125192 4 N py 65 -0.110533 3 C px
312 0.109866 15 H s 118 0.109289 5 H s
Vector 21 Occ=2.000000D+00 E=-4.947235D-01
MO Center= 7.3D-01, 1.2D-01, -4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198372 6 C pz 96 0.173335 4 N pz
193 0.173266 8 N pz 197 0.141429 8 N pz
100 0.140044 4 N pz 131 0.131798 6 C pz
232 0.126366 10 C pz 164 0.123773 7 O pz
92 0.113860 4 N pz 189 0.113846 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.855000D-01
MO Center= -9.6D-02, 1.1D-01, 4.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179528 11 O s 262 -0.179039 11 O s
66 0.171600 3 C py 260 0.165702 11 O py
229 0.146761 10 C s 313 0.138926 15 H s
62 0.125746 3 C py 165 -0.124348 7 O s
95 -0.119378 4 N py 132 0.119578 6 C s
Vector 23 Occ=2.000000D+00 E=-4.551647D-01
MO Center= 1.9D+00, 4.0D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.298846 7 O px 165 0.291712 7 O s
161 0.227278 7 O s 158 0.214832 7 O px
133 -0.205384 6 C px 166 0.194562 7 O px
129 -0.140594 6 C px 14 0.135399 1 C s
132 -0.130206 6 C s 43 -0.117017 2 C s
Vector 24 Occ=2.000000D+00 E=-4.413523D-01
MO Center= -1.1D+00, -1.0D+00, 8.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.242055 11 O s 260 0.231836 11 O py
231 -0.179228 10 C py 258 -0.172895 11 O s
256 0.166107 11 O py 264 0.149660 11 O py
259 0.145684 11 O px 8 0.128900 1 C py
227 -0.121667 10 C py 255 0.103711 11 O px
Vector 25 Occ=2.000000D+00 E=-4.390025D-01
MO Center= -1.4D+00, -5.9D-02, 4.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218611 1 C pz 303 -0.160208 14 H s
5 0.156191 1 C pz 293 0.138248 13 H s
13 0.137482 1 C pz 135 -0.126882 6 C pz
38 0.117417 2 C pz 164 -0.115537 7 O pz
302 -0.113411 14 H s 232 0.100889 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.183092D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248198 1 C px 36 -0.239412 2 C px
3 0.170825 1 C px 32 -0.162463 2 C px
40 -0.139543 2 C px 11 0.137651 1 C px
35 0.108699 2 C s 94 -0.102762 4 N px
230 0.092911 10 C px 43 0.092377 2 C s
Vector 27 Occ=2.000000D+00 E=-4.104297D-01
MO Center= -7.2D-01, -6.2D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.213426 11 O pz 232 0.202143 10 C pz
265 0.177647 11 O pz 96 -0.146001 4 N pz
257 0.145454 11 O pz 9 -0.141468 1 C pz
193 0.137913 8 N pz 228 0.135685 10 C pz
236 0.122865 10 C pz 100 -0.118033 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.003829D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.244989 1 C py 283 0.218893 12 H s
4 0.176092 1 C py 282 0.155326 12 H s
12 0.151506 1 C py 231 0.131693 10 C py
284 0.122832 12 H s 37 -0.107295 2 C py
259 -0.107217 11 O px 293 -0.107642 13 H s
Vector 29 Occ=2.000000D+00 E=-3.715760D-01
MO Center= 4.6D-01, 6.8D-01, -2.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209560 4 N pz 164 -0.202077 7 O pz
67 0.195277 3 C pz 100 0.180745 4 N pz
168 -0.169533 7 O pz 71 0.139412 3 C pz
92 0.137834 4 N pz 160 -0.137884 7 O pz
63 0.129507 3 C pz 135 -0.117886 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.095681D-01
MO Center= 1.9D+00, -4.4D-02, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.360108 7 O py 167 0.322880 7 O py
159 0.250138 7 O py 151 0.148897 6 C dxy
190 0.128673 8 N s 259 -0.127179 11 O px
263 -0.113311 11 O px 260 0.104497 11 O py
255 -0.088748 11 O px 264 0.089132 11 O py
Vector 31 Occ=2.000000D+00 E=-3.008256D-01
MO Center= 7.9D-01, -9.2D-01, -5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.303154 8 N pz 197 0.279622 8 N pz
261 -0.239712 11 O pz 164 -0.211832 7 O pz
265 -0.209981 11 O pz 189 0.200163 8 N pz
168 -0.184286 7 O pz 257 -0.163742 11 O pz
160 -0.144866 7 O pz 201 0.074852 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.808087D-01
MO Center= -2.3D-01, -1.4D+00, -1.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.328038 11 O px 263 0.306288 11 O px
255 0.228519 11 O px 163 0.179205 7 O py
167 0.168060 7 O py 260 -0.156078 11 O py
264 -0.144960 11 O py 191 0.127637 8 N px
159 0.123974 7 O py 256 -0.107977 11 O py
Vector 33 Occ=2.000000D+00 E=-2.561416D-01
MO Center= -2.1D-01, 4.8D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243144 2 C pz 96 -0.227131 4 N pz
100 -0.228078 4 N pz 42 0.207761 2 C pz
71 0.164136 3 C pz 67 0.161259 3 C pz
34 0.160278 2 C pz 164 0.159440 7 O pz
92 -0.150878 4 N pz 168 0.146721 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.667643D-02
MO Center= -5.0D-01, 2.3D-01, 4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.587901 2 C pz 75 -0.551955 3 C pz
71 -0.407271 3 C pz 236 0.281426 10 C pz
67 -0.263970 3 C pz 42 0.245002 2 C pz
104 0.220309 4 N pz 232 0.207783 10 C pz
17 -0.195486 1 C pz 265 -0.186353 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.467043D-02
MO Center= 2.7D-03, 2.9D+00, 2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -2.384266 15 H s 14 2.352388 1 C s
237 1.654549 10 C s 74 1.513012 3 C py
43 -1.341972 2 C s 120 -1.060754 5 H s
44 0.943101 2 C px 72 0.616703 3 C s
239 0.604993 10 C py 73 -0.537093 3 C px
Vector 36 Occ=0.000000D+00 E=-5.773887D-03
MO Center= 8.8D-01, 2.1D-02, -7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626053 2 C pz 139 0.530712 6 C pz
14 -0.356847 1 C s 135 0.332380 6 C pz
75 -0.326872 3 C pz 240 -0.319176 10 C pz
43 0.309708 2 C s 236 -0.305291 10 C pz
168 -0.250755 7 O pz 131 0.219265 6 C pz
Vector 37 Occ=0.000000D+00 E=-3.223685D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.614579 1 C s 43 -4.916804 2 C s
237 2.756629 10 C s 285 -1.595149 12 H s
295 -1.213350 13 H s 305 -1.214174 14 H s
120 1.158734 5 H s 72 -1.042748 3 C s
239 0.916419 10 C py 10 0.807066 1 C s
Vector 38 Occ=0.000000D+00 E= 4.525068D-03
MO Center= 5.9D-01, -7.3D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.872414 2 C s 217 -1.645373 9 H s
315 1.645631 15 H s 101 1.479154 4 N s
14 -1.354871 1 C s 140 -1.358186 6 C s
44 -1.326030 2 C px 237 -1.149645 10 C s
285 1.092526 12 H s 238 0.849804 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561671D-02
MO Center= -3.3D-01, 3.4D-01, -9.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.829777 1 C s 43 -3.745451 2 C s
315 3.267130 15 H s 217 1.972628 9 H s
120 -1.885197 5 H s 72 -1.706910 3 C s
305 -1.688660 14 H s 74 -1.619115 3 C py
295 -1.288913 13 H s 198 1.168434 8 N s
Vector 40 Occ=0.000000D+00 E= 2.832992D-02
MO Center= -1.6D+00, 2.6D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.046865 13 H s 305 -1.852478 14 H s
75 1.124142 3 C pz 46 -0.969437 2 C pz
43 0.588564 2 C s 143 0.545405 6 C pz
240 0.536566 10 C pz 315 -0.464013 15 H s
14 -0.456227 1 C s 104 -0.425464 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.741163D-02
MO Center= -1.2D+00, 7.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.965657 1 C s 43 -10.048432 2 C s
237 5.162529 10 C s 44 3.145320 2 C px
285 -3.115493 12 H s 315 3.125824 15 H s
15 2.468066 1 C px 45 2.310015 2 C py
72 -2.096169 3 C s 101 -2.055255 4 N s
Vector 42 Occ=0.000000D+00 E= 4.658257D-02
MO Center= -7.3D-01, 3.5D-01, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.476529 1 C s 43 -4.082648 2 C s
285 4.056887 12 H s 237 3.295991 10 C s
315 -2.415285 15 H s 44 2.335355 2 C px
198 -1.847765 8 N s 15 1.803485 1 C px
295 -1.757948 13 H s 239 1.470703 10 C py
Vector 43 Occ=0.000000D+00 E= 5.325000D-02
MO Center= -1.2D+00, 1.9D-01, -8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.263266 14 H s 295 3.058351 13 H s
17 -1.737831 1 C pz 46 1.728253 2 C pz
75 -1.314936 3 C pz 240 -1.006351 10 C pz
143 -0.999743 6 C pz 201 0.581042 8 N pz
14 0.556524 1 C s 104 0.401486 4 N pz
Vector 44 Occ=0.000000D+00 E= 6.808969D-02
MO Center= -4.7D-01, 2.9D-01, -9.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.551156 1 C pz 295 -1.381203 13 H s
75 1.285576 3 C pz 305 1.119185 14 H s
143 -0.956457 6 C pz 240 -0.829480 10 C pz
46 -0.824556 2 C pz 43 0.617566 2 C s
294 -0.366164 13 H s 239 -0.360018 10 C py
Vector 45 Occ=0.000000D+00 E= 7.213096D-02
MO Center= 5.0D-01, 2.8D-01, 1.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.769334 15 H s 43 -5.166705 2 C s
285 -4.126383 12 H s 74 -3.127774 3 C py
72 -3.098552 3 C s 101 2.761979 4 N s
141 2.743606 6 C px 14 2.189497 1 C s
198 1.540521 8 N s 44 1.525320 2 C px
Vector 46 Occ=0.000000D+00 E= 7.392258D-02
MO Center= -6.0D-01, 7.8D-01, 5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.092382 2 C s 14 -17.945251 1 C s
237 -8.863775 10 C s 44 -8.168965 2 C px
72 6.124229 3 C s 15 -4.823468 1 C px
45 -3.207549 2 C py 101 -3.124218 4 N s
73 3.102592 3 C px 140 2.939337 6 C s
Vector 47 Occ=0.000000D+00 E= 8.238757D-02
MO Center= -1.1D+00, 9.0D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.533795 1 C s 43 -15.621049 2 C s
237 9.171240 10 C s 44 7.516687 2 C px
315 -7.500019 15 H s 74 7.064387 3 C py
15 5.482211 1 C px 140 -5.244226 6 C s
239 5.257900 10 C py 45 2.294273 2 C py
Vector 48 Occ=0.000000D+00 E= 9.317953D-02
MO Center= -5.5D-01, 1.8D+00, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.811935 6 C s 315 -4.913039 15 H s
74 4.552310 3 C py 73 -2.954762 3 C px
120 -2.824781 5 H s 101 -2.428768 4 N s
72 2.245197 3 C s 238 -1.922297 10 C px
237 1.904084 10 C s 44 1.714112 2 C px
Vector 49 Occ=0.000000D+00 E= 9.811623D-02
MO Center= -7.7D-01, 2.8D-01, 9.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.884198 1 C pz 46 -1.062812 2 C pz
294 -1.029032 13 H s 295 -0.987554 13 H s
304 0.957311 14 H s 140 0.774353 6 C s
73 -0.709406 3 C px 305 0.640226 14 H s
43 -0.457200 2 C s 236 -0.445284 10 C pz
Vector 50 Occ=0.000000D+00 E= 1.085760D-01
MO Center= 2.0D-02, -3.8D-01, -6.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.772255 8 N s 73 6.939280 3 C px
101 -6.953040 4 N s 43 5.594796 2 C s
14 -5.352058 1 C s 140 -5.157921 6 C s
237 -5.142652 10 C s 120 -4.116447 5 H s
45 3.978641 2 C py 217 3.112270 9 H s
Vector 51 Occ=0.000000D+00 E= 1.126441D-01
MO Center= 8.1D-02, -5.1D-01, -1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.819613 14 H s 295 -2.697368 13 H s
240 2.645963 10 C pz 143 -1.677912 6 C pz
17 1.658439 1 C pz 46 -1.548315 2 C pz
75 0.947627 3 C pz 14 -0.843722 1 C s
43 0.819708 2 C s 238 0.711806 10 C px
Vector 52 Occ=0.000000D+00 E= 1.141651D-01
MO Center= -1.8D+00, 1.9D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.702103 1 C s 43 -9.153693 2 C s
238 -6.321311 10 C px 285 -3.984993 12 H s
237 3.924223 10 C s 217 3.794870 9 H s
198 3.767610 8 N s 45 3.622629 2 C py
295 -2.633787 13 H s 305 -2.452844 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198871D-01
MO Center= 2.7D-01, 3.4D-01, 4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.163236 1 C s 140 -7.431000 6 C s
73 6.126275 3 C px 237 4.744962 10 C s
141 4.271366 6 C px 142 -4.230923 6 C py
74 3.414971 3 C py 72 2.817025 3 C s
315 -2.681350 15 H s 266 -2.170307 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222733D-01
MO Center= -1.1D+00, 5.6D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.534402 1 C pz 295 -4.419947 13 H s
305 4.020536 14 H s 43 -3.951504 2 C s
14 2.218152 1 C s 45 1.509478 2 C py
46 -1.492072 2 C pz 44 1.364479 2 C px
238 -1.361889 10 C px 143 1.151864 6 C pz
Vector 55 Occ=0.000000D+00 E= 1.268179D-01
MO Center= -3.2D-01, -3.9D-01, 7.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.239784 2 C s 14 -13.438267 1 C s
238 9.439962 10 C px 45 -9.251583 2 C py
44 -7.418826 2 C px 142 5.363621 6 C py
72 4.623786 3 C s 15 -4.208784 1 C px
285 -3.744768 12 H s 237 -3.505992 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335490D-01
MO Center= 1.1D-01, -1.7D-01, -3.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.381517 1 C s 140 -7.644073 6 C s
315 4.510179 15 H s 73 4.339531 3 C px
141 4.324351 6 C px 237 4.204053 10 C s
120 -3.552780 5 H s 238 3.270215 10 C px
16 -3.202182 1 C py 305 -3.004102 14 H s
Vector 57 Occ=0.000000D+00 E= 1.416245D-01
MO Center= 8.6D-02, 8.3D-01, -3.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.830278 2 C s 14 -10.840946 1 C s
315 -8.738188 15 H s 72 8.693219 3 C s
74 5.415440 3 C py 103 -5.256120 4 N py
217 -4.159717 9 H s 68 -3.895085 3 C s
142 -3.627374 6 C py 285 3.532747 12 H s
Vector 58 Occ=0.000000D+00 E= 1.441850D-01
MO Center= -9.7D-01, -2.4D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.673738 2 C pz 240 -3.522042 10 C pz
75 -3.200362 3 C pz 17 -2.488053 1 C pz
43 -1.644099 2 C s 14 1.389635 1 C s
315 1.227604 15 H s 74 -0.889761 3 C py
44 0.877703 2 C px 72 -0.829736 3 C s
Vector 59 Occ=0.000000D+00 E= 1.534598D-01
MO Center= -1.4D+00, 4.0D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.983455 2 C s 14 11.213978 1 C s
140 7.833118 6 C s 285 -6.630582 12 H s
16 4.745378 1 C py 73 4.679220 3 C px
72 -4.360714 3 C s 315 3.902222 15 H s
101 -3.099026 4 N s 237 2.815599 10 C s
Vector 60 Occ=0.000000D+00 E= 1.615724D-01
MO Center= -9.5D-01, 7.8D-01, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.049366 2 C s 285 -7.009237 12 H s
315 6.483938 15 H s 74 -6.330263 3 C py
14 -5.669361 1 C s 140 -5.513255 6 C s
15 -4.876868 1 C px 142 -4.084630 6 C py
101 3.863168 4 N s 102 3.545301 4 N px
Vector 61 Occ=0.000000D+00 E= 1.726717D-01
MO Center= -8.3D-01, -1.8D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.364690 2 C s 14 -19.949186 1 C s
44 -10.318673 2 C px 237 -10.119530 10 C s
239 -6.315563 10 C py 15 -5.431783 1 C px
140 5.288125 6 C s 72 5.192463 3 C s
142 -5.112312 6 C py 74 -3.842401 3 C py
Vector 62 Occ=0.000000D+00 E= 1.739557D-01
MO Center= -1.3D+00, 9.5D-02, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.296482 2 C s 14 -8.686239 1 C s
305 -5.121186 14 H s 44 -5.000114 2 C px
237 -4.563690 10 C s 295 4.333081 13 H s
17 -3.652884 1 C pz 239 -2.948273 10 C py
15 -2.412830 1 C px 142 -2.394803 6 C py
Vector 63 Occ=0.000000D+00 E= 1.810333D-01
MO Center= -5.2D-01, -1.3D-01, 5.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.352588 1 C s 43 -12.583951 2 C s
238 8.611350 10 C px 45 7.433962 2 C py
198 -6.882715 8 N s 15 6.553102 1 C px
237 5.975044 10 C s 16 -5.739975 1 C py
285 4.948114 12 H s 44 3.594494 2 C px
Vector 64 Occ=0.000000D+00 E= 1.951487D-01
MO Center= -5.3D-01, 3.3D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.374613 2 C s 14 35.038039 1 C s
44 19.735501 2 C px 237 19.089230 10 C s
15 7.656463 1 C px 238 -6.955019 10 C px
45 6.583634 2 C py 72 -6.243709 3 C s
239 6.264565 10 C py 101 -4.890663 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979514D-01
MO Center= 4.4D-01, 4.0D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.324227 4 N s 14 -8.432863 1 C s
198 7.156651 8 N s 43 7.011345 2 C s
140 -6.738137 6 C s 136 -5.043672 6 C s
73 -4.690722 3 C px 74 4.488379 3 C py
315 -4.116549 15 H s 237 -3.556804 10 C s
Vector 66 Occ=0.000000D+00 E= 2.005169D-01
MO Center= -1.1D+00, 1.6D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.393874 2 C s 14 5.311348 1 C s
44 3.498791 2 C px 237 3.144874 10 C s
101 -2.201141 4 N s 294 -2.178553 13 H s
304 2.188464 14 H s 75 -2.056821 3 C pz
240 1.744588 10 C pz 104 1.532284 4 N pz
Vector 67 Occ=0.000000D+00 E= 2.054497D-01
MO Center= -1.4D+00, 1.3D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 68.493356 1 C s 43 -68.126938 2 C s
237 33.882011 10 C s 44 29.132317 2 C px
15 15.369383 1 C px 45 14.102756 2 C py
72 -13.912573 3 C s 140 -13.400933 6 C s
239 5.723626 10 C py 199 5.541433 8 N px
Vector 68 Occ=0.000000D+00 E= 2.118861D-01
MO Center= 4.2D-02, 3.1D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 13.933918 6 C s 238 -11.108524 10 C px
73 -9.356140 3 C px 43 -9.040876 2 C s
72 -8.054137 3 C s 14 -6.228762 1 C s
74 -5.675032 3 C py 102 -5.501653 4 N px
198 5.257929 8 N s 285 -5.274927 12 H s
Vector 69 Occ=0.000000D+00 E= 2.129025D-01
MO Center= 7.6D-01, -8.9D-02, -9.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.506176 1 C s 43 -7.077691 2 C s
237 5.794689 10 C s 140 -5.427744 6 C s
44 3.730630 2 C px 15 3.462873 1 C px
238 3.039278 10 C px 73 2.956867 3 C px
201 -2.957818 8 N pz 46 -2.644683 2 C pz
Vector 70 Occ=0.000000D+00 E= 2.344845D-01
MO Center= 5.2D-02, 7.5D-01, 7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.251608 1 C s 43 -20.104670 2 C s
140 -17.257120 6 C s 73 8.346889 3 C px
45 6.723005 2 C py 15 6.508989 1 C px
44 6.461945 2 C px 72 -6.178618 3 C s
198 6.171797 8 N s 141 5.829308 6 C px
Vector 71 Occ=0.000000D+00 E= 2.412254D-01
MO Center= 4.8D-02, 1.3D-01, 1.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.945467 1 C s 101 -9.309949 4 N s
43 -7.626949 2 C s 73 7.283996 3 C px
45 5.722976 2 C py 74 -4.945363 3 C py
315 4.571473 15 H s 136 3.537570 6 C s
140 -2.792515 6 C s 15 2.365320 1 C px
Vector 72 Occ=0.000000D+00 E= 2.437038D-01
MO Center= -4.1D-01, -1.2D-01, 6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.665879 1 C s 43 -20.822439 2 C s
44 7.950297 2 C px 237 7.703552 10 C s
73 6.991192 3 C px 45 6.797127 2 C py
238 -6.537633 10 C px 200 -6.460861 8 N py
140 -6.312414 6 C s 15 6.014565 1 C px
Vector 73 Occ=0.000000D+00 E= 2.608886D-01
MO Center= -6.9D-02, 3.5D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.359131 2 C s 14 -11.947206 1 C s
140 -8.672634 6 C s 238 6.668066 10 C px
198 -6.065121 8 N s 237 -5.590722 10 C s
74 -5.276050 3 C py 285 4.264029 12 H s
44 -4.080907 2 C px 102 3.790860 4 N px
Vector 74 Occ=0.000000D+00 E= 2.630627D-01
MO Center= 1.5D+00, -3.9D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.893731 2 C s 14 -5.684068 1 C s
44 -2.956650 2 C px 237 -2.664460 10 C s
46 -2.116656 2 C pz 240 1.911742 10 C pz
172 -1.887928 7 O pz 143 1.848476 6 C pz
45 -1.750081 2 C py 72 1.571176 3 C s
Vector 75 Occ=0.000000D+00 E= 2.715349D-01
MO Center= 6.7D-01, -2.4D-01, -7.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.202420 2 C s 14 -14.342856 1 C s
44 -11.800286 2 C px 198 9.735599 8 N s
237 -9.599168 10 C s 238 6.909583 10 C px
45 -6.432824 2 C py 101 -6.267505 4 N s
140 -5.789950 6 C s 73 5.184632 3 C px
Vector 76 Occ=0.000000D+00 E= 2.871974D-01
MO Center= 8.7D-01, 6.9D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.177617 4 N s 198 -9.859729 8 N s
238 6.899772 10 C px 74 -6.217314 3 C py
72 -6.041624 3 C s 315 5.269928 15 H s
73 -5.201523 3 C px 43 -4.580807 2 C s
103 3.654884 4 N py 102 -3.555627 4 N px
Vector 77 Occ=0.000000D+00 E= 2.979235D-01
MO Center= 4.8D-01, 8.3D-01, -6.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.599406 8 N s 74 -13.066356 3 C py
315 10.965657 15 H s 14 -9.400492 1 C s
103 8.778645 4 N py 237 -7.845322 10 C s
238 -5.734305 10 C px 119 -4.554902 5 H s
45 4.486604 2 C py 142 4.342243 6 C py
Vector 78 Occ=0.000000D+00 E= 3.027924D-01
MO Center= -4.4D-01, -7.1D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.997716 1 C s 238 9.118322 10 C px
198 -7.109470 8 N s 74 5.953033 3 C py
216 5.614398 9 H s 200 5.219950 8 N py
237 4.965254 10 C s 15 4.834024 1 C px
199 -4.651236 8 N px 44 -4.416155 2 C px
Vector 79 Occ=0.000000D+00 E= 3.041945D-01
MO Center= -2.2D-01, -1.4D+00, -1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.760087 3 C px 140 -9.454940 6 C s
101 -8.262709 4 N s 45 8.221166 2 C py
14 8.020193 1 C s 233 -6.348768 10 C s
239 -6.341842 10 C py 198 5.986751 8 N s
136 -5.459081 6 C s 141 5.166627 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176772D-01
MO Center= 3.7D-02, -9.3D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.841998 2 C px 240 -4.301280 10 C pz
101 -4.278449 4 N s 10 -3.482800 1 C s
140 -3.199425 6 C s 43 -2.964546 2 C s
46 2.814730 2 C pz 103 -2.285787 4 N py
15 2.271080 1 C px 119 2.279995 5 H s
Vector 81 Occ=0.000000D+00 E= 3.186528D-01
MO Center= -1.4D-01, -2.3D-02, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.422483 2 C px 43 -9.401766 2 C s
101 -6.685506 4 N s 14 6.614672 1 C s
140 -6.166824 6 C s 10 -5.134003 1 C s
103 -5.115067 4 N py 119 4.662833 5 H s
237 4.504220 10 C s 15 4.434888 1 C px
Vector 82 Occ=0.000000D+00 E= 3.283880D-01
MO Center= 1.7D-01, 1.3D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.658299 1 C s 43 -16.206286 2 C s
237 9.273978 10 C s 142 7.884977 6 C py
199 6.491690 8 N px 72 -5.455218 3 C s
102 -5.279489 4 N px 39 -4.317367 2 C s
103 -3.903972 4 N py 10 3.817326 1 C s
Vector 83 Occ=0.000000D+00 E= 3.412391D-01
MO Center= 1.1D+00, -9.3D-02, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.472213 1 C s 140 -25.890873 6 C s
43 -22.908601 2 C s 44 19.415032 2 C px
237 19.056747 10 C s 141 11.080040 6 C px
15 6.584250 1 C px 45 5.850223 2 C py
39 -4.484462 2 C s 199 4.195110 8 N px
Vector 84 Occ=0.000000D+00 E= 3.569771D-01
MO Center= 4.0D-01, 1.9D-03, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.972820 2 C s 14 -14.075504 1 C s
238 11.895471 10 C px 72 7.886928 3 C s
140 -6.537770 6 C s 102 5.810137 4 N px
74 5.464253 3 C py 200 5.397767 8 N py
169 -5.359207 7 O s 44 -5.149543 2 C px
Vector 85 Occ=0.000000D+00 E= 3.643530D-01
MO Center= -5.8D-01, -5.2D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.876977 11 O s 74 7.600660 3 C py
14 7.372738 1 C s 200 -7.123585 8 N py
198 5.687240 8 N s 103 -5.408364 4 N py
216 -5.373514 9 H s 45 -5.223885 2 C py
237 5.228560 10 C s 142 4.883385 6 C py
Vector 86 Occ=0.000000D+00 E= 3.699406D-01
MO Center= 1.5D-01, -3.5D-01, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.892337 2 C s 14 -14.933482 1 C s
103 -9.637318 4 N py 44 -9.116526 2 C px
200 -8.208702 8 N py 237 -8.166512 10 C s
45 -6.748957 2 C py 238 6.425679 10 C px
72 6.026901 3 C s 73 5.246227 3 C px
Vector 87 Occ=0.000000D+00 E= 3.957086D-01
MO Center= 2.5D-01, -2.5D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.568075 2 C s 74 -6.925943 3 C py
169 -6.092050 7 O s 73 5.593897 3 C px
315 5.513158 15 H s 44 -5.471663 2 C px
239 -5.123719 10 C py 266 -4.621706 11 O s
198 3.929680 8 N s 39 -3.706761 2 C s
Vector 88 Occ=0.000000D+00 E= 4.198594D-01
MO Center= 3.5D-01, -4.5D-01, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.113593 2 C s 14 35.775443 1 C s
44 17.015801 2 C px 237 16.922609 10 C s
169 10.804093 7 O s 72 -9.794915 3 C s
15 7.805207 1 C px 140 -7.448019 6 C s
45 6.892202 2 C py 266 -6.022680 11 O s
Vector 89 Occ=0.000000D+00 E= 4.241636D-01
MO Center= -2.0D+00, 5.0D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.374586 1 C s 17 -3.291153 1 C pz
43 -2.390525 2 C s 305 -2.114224 14 H s
295 1.990573 13 H s 304 -1.911436 14 H s
294 1.827764 13 H s 237 1.554892 10 C s
140 -1.522461 6 C s 233 1.501544 10 C s
Vector 90 Occ=0.000000D+00 E= 4.475441D-01
MO Center= -7.4D-01, 4.9D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.368678 2 C s 14 -11.943131 1 C s
68 -8.677656 3 C s 233 8.599307 10 C s
72 7.024683 3 C s 101 6.622884 4 N s
44 -6.026622 2 C px 237 -5.750356 10 C s
198 -5.203264 8 N s 39 4.925597 2 C s
Vector 91 Occ=0.000000D+00 E= 4.528578D-01
MO Center= -1.1D+00, -1.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 52.116792 1 C s 43 -46.490483 2 C s
237 23.875340 10 C s 44 19.587497 2 C px
140 -12.043387 6 C s 15 11.026101 1 C px
45 10.981301 2 C py 39 9.501307 2 C s
68 -7.960816 3 C s 72 -7.792573 3 C s
Vector 92 Occ=0.000000D+00 E= 4.605664D-01
MO Center= 3.7D-01, 1.8D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.125635 3 C s 199 7.740014 8 N px
233 7.226186 10 C s 14 5.315021 1 C s
10 -4.659742 1 C s 140 -4.385386 6 C s
73 4.260263 3 C px 102 4.236995 4 N px
266 4.101637 11 O s 238 3.614107 10 C px
Vector 93 Occ=0.000000D+00 E= 4.722435D-01
MO Center= -8.6D-01, 4.2D-01, 1.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.667369 2 C s 14 -6.148186 1 C s
44 -3.838844 2 C px 136 -3.636389 6 C s
237 -3.494738 10 C s 68 3.413980 3 C s
198 2.701435 8 N s 10 -2.299485 1 C s
45 -2.202153 2 C py 17 -1.762016 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.880005D-01
MO Center= -2.0D+00, 5.4D-03, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.331607 1 C s 43 -14.069928 2 C s
238 -6.896991 10 C px 136 -6.331143 6 C s
237 6.242438 10 C s 266 -5.720765 11 O s
44 5.170014 2 C px 233 5.023482 10 C s
16 4.578017 1 C py 285 -4.347469 12 H s
Vector 95 Occ=0.000000D+00 E= 5.064516D-01
MO Center= -6.8D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.183465 2 C s 43 5.849113 2 C s
102 3.705362 4 N px 140 -3.670630 6 C s
238 3.489069 10 C px 69 3.456233 3 C px
73 3.445573 3 C px 136 3.265694 6 C s
101 -3.168039 4 N s 41 2.864617 2 C py
Vector 96 Occ=0.000000D+00 E= 5.181072D-01
MO Center= -1.6D+00, 1.7D-01, -3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.217488 2 C s 14 -5.793132 1 C s
44 -4.384347 2 C px 237 -3.398563 10 C s
46 -2.939252 2 C pz 140 -2.677848 6 C s
136 -2.656762 6 C s 17 2.331121 1 C pz
233 -2.310066 10 C s 238 2.313468 10 C px
Vector 97 Occ=0.000000D+00 E= 5.240493D-01
MO Center= -1.1D+00, 1.2D+00, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.278094 2 C s 14 -3.474271 1 C s
44 -1.801246 2 C px 71 1.732049 3 C pz
237 -1.624603 10 C s 304 1.546169 14 H s
294 -1.457981 13 H s 45 -1.215862 2 C py
75 -1.186823 3 C pz 101 1.170533 4 N s
Vector 98 Occ=0.000000D+00 E= 5.308287D-01
MO Center= -4.9D-01, 2.7D-01, 1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.169701 2 C s 14 -17.763274 1 C s
44 -10.497566 2 C px 136 -8.465945 6 C s
237 -8.464842 10 C s 101 7.341876 4 N s
45 -7.179375 2 C py 68 -6.780131 3 C s
200 6.073754 8 N py 238 5.093761 10 C px
Vector 99 Occ=0.000000D+00 E= 5.364114D-01
MO Center= -5.1D-01, 7.3D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.774317 10 C s 73 -8.780509 3 C px
140 8.309841 6 C s 198 -7.888686 8 N s
101 7.676434 4 N s 136 7.133515 6 C s
68 -6.743567 3 C s 314 -4.639098 15 H s
103 4.598878 4 N py 102 -4.090008 4 N px
Vector 100 Occ=0.000000D+00 E= 5.570997D-01
MO Center= -2.1D+00, 8.0D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.001831 2 C s 10 -18.999513 1 C s
14 -19.050968 1 C s 237 -10.554048 10 C s
44 -8.226539 2 C px 101 -6.331913 4 N s
72 6.284948 3 C s 6 5.908093 1 C s
68 5.174569 3 C s 239 -4.998915 10 C py
Vector 101 Occ=0.000000D+00 E= 5.639406D-01
MO Center= -2.1D-01, -1.4D-01, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.130542 2 C s 14 -9.527265 1 C s
101 -9.408696 4 N s 198 -8.082220 8 N s
44 -7.996319 2 C px 238 6.941308 10 C px
68 5.920420 3 C s 233 5.480528 10 C s
72 5.438273 3 C s 119 4.995071 5 H s
Vector 102 Occ=0.000000D+00 E= 5.747655D-01
MO Center= -1.3D+00, -3.5D-01, 9.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.000160 2 C s 14 -2.564747 1 C s
13 2.506237 1 C pz 44 -2.516532 2 C px
101 -2.392866 4 N s 305 -2.282634 14 H s
198 -2.224239 8 N s 294 -2.181208 13 H s
295 1.996282 13 H s 238 1.981779 10 C px
Vector 103 Occ=0.000000D+00 E= 5.854835D-01
MO Center= -1.1D-01, -7.5D-02, -1.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.208757 2 C s 14 -4.382035 1 C s
44 -3.387852 2 C px 198 -2.637245 8 N s
39 -2.519346 2 C s 238 2.411492 10 C px
237 -2.233112 10 C s 72 2.180205 3 C s
233 2.097639 10 C s 13 -2.042703 1 C pz
Vector 104 Occ=0.000000D+00 E= 5.918787D-01
MO Center= -1.2D+00, -1.4D-01, 4.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.996435 10 C s 198 -7.854411 8 N s
39 -6.725964 2 C s 12 3.326154 1 C py
136 3.099499 6 C s 238 2.900401 10 C px
229 -2.813495 10 C s 194 -2.506806 8 N s
140 2.240376 6 C s 284 -2.089966 12 H s
Vector 105 Occ=0.000000D+00 E= 5.998657D-01
MO Center= -7.7D-01, 1.7D+00, 7.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.979465 3 C s 74 10.548081 3 C py
101 -8.389480 4 N s 237 7.643653 10 C s
140 7.338750 6 C s 14 7.077604 1 C s
314 -6.907901 15 H s 43 -6.660041 2 C s
315 -6.346340 15 H s 136 5.600223 6 C s
Vector 106 Occ=0.000000D+00 E= 6.100158D-01
MO Center= 9.5D-02, 2.7D-01, -6.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.130042 2 C s 136 -4.628594 6 C s
14 -4.176488 1 C s 74 2.654527 3 C py
237 -2.329042 10 C s 103 -2.211012 4 N py
101 2.074702 4 N s 315 -2.013341 15 H s
39 1.983771 2 C s 44 -1.906550 2 C px
Vector 107 Occ=0.000000D+00 E= 6.149203D-01
MO Center= -3.2D-01, 1.0D-01, 9.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.274775 6 C s 14 14.584529 1 C s
43 -14.629285 2 C s 39 -9.267437 2 C s
198 -8.233583 8 N s 237 7.731564 10 C s
10 6.763782 1 C s 45 6.293550 2 C py
101 -5.436149 4 N s 68 5.027191 3 C s
Vector 108 Occ=0.000000D+00 E= 6.232340D-01
MO Center= -8.2D-01, 3.0D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.863703 2 C s 14 -3.495358 1 C s
237 -1.986797 10 C s 42 1.904633 2 C pz
46 -1.912826 2 C pz 44 -1.603746 2 C px
199 -1.451953 8 N px 103 -1.388361 4 N py
72 1.330574 3 C s 101 1.308767 4 N s
Vector 109 Occ=0.000000D+00 E= 6.340265D-01
MO Center= 8.3D-01, 4.8D-01, 6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.076930 2 C s 14 -13.030955 1 C s
136 -8.826229 6 C s 199 -8.066026 8 N px
102 7.348812 4 N px 237 -7.283908 10 C s
44 -6.858546 2 C px 142 -6.864063 6 C py
72 6.744479 3 C s 198 -5.655118 8 N s
Vector 110 Occ=0.000000D+00 E= 6.415602D-01
MO Center= 6.5D-01, 2.5D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 18.940249 6 C s 10 -10.087018 1 C s
39 10.013092 2 C s 14 -9.041694 1 C s
140 7.388493 6 C s 169 -5.748826 7 O s
132 -5.482970 6 C s 238 -3.752938 10 C px
304 3.423739 14 H s 294 3.391079 13 H s
Vector 111 Occ=0.000000D+00 E= 6.565303D-01
MO Center= 1.7D-01, 1.1D-01, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.209517 10 C s 43 12.874434 2 C s
68 9.007235 3 C s 101 -7.852765 4 N s
238 7.095434 10 C px 72 5.011883 3 C s
44 -4.509162 2 C px 198 -4.476428 8 N s
229 -4.412031 10 C s 199 4.162426 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692057D-01
MO Center= -5.9D-01, -2.5D-01, 8.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.585913 2 C s 10 9.375620 1 C s
266 -6.492449 11 O s 233 6.264878 10 C s
74 5.839787 3 C py 40 4.619229 2 C px
45 -3.993488 2 C py 68 3.928905 3 C s
234 -3.802409 10 C px 314 -3.601978 15 H s
Vector 113 Occ=0.000000D+00 E= 6.828879D-01
MO Center= -3.5D-01, -2.9D-02, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.044460 10 C s 39 -10.029662 2 C s
200 -7.001895 8 N py 14 6.925682 1 C s
103 -5.983786 4 N py 119 5.583497 5 H s
44 -5.480719 2 C px 216 -5.440742 9 H s
40 -4.804819 2 C px 140 4.558596 6 C s
Vector 114 Occ=0.000000D+00 E= 6.915577D-01
MO Center= 5.0D-02, 7.1D-01, -1.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.864838 2 C px 68 -4.041308 3 C s
137 -2.751768 6 C px 39 2.622740 2 C s
304 2.570278 14 H s 238 -2.328145 10 C px
14 -2.191522 1 C s 41 2.201926 2 C py
101 -2.116880 4 N s 140 -2.000752 6 C s
Vector 115 Occ=0.000000D+00 E= 6.971184D-01
MO Center= -1.9D-01, 3.6D-01, 8.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.043369 8 N py 216 7.448680 9 H s
103 6.756733 4 N py 68 6.621146 3 C s
119 -6.202484 5 H s 238 6.176017 10 C px
10 -5.578134 1 C s 233 -5.503109 10 C s
101 5.210477 4 N s 198 -4.906234 8 N s
Vector 116 Occ=0.000000D+00 E= 7.105713D-01
MO Center= 3.1D-01, -5.7D-01, -6.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.385441 8 N s 14 2.442679 1 C s
140 -2.309797 6 C s 46 -1.771518 2 C pz
201 -1.706315 8 N pz 97 -1.635180 4 N s
68 -1.492744 3 C s 240 1.488026 10 C pz
41 1.457153 2 C py 70 1.287479 3 C py
Vector 117 Occ=0.000000D+00 E= 7.125238D-01
MO Center= 3.4D-01, -1.3D-01, -1.5D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.441621 8 N s 39 8.014885 2 C s
140 -5.919781 6 C s 68 -5.460156 3 C s
101 -5.412069 4 N s 41 5.234791 2 C py
97 -4.543431 4 N s 70 4.495626 3 C py
10 -3.982474 1 C s 138 3.757240 6 C py
Vector 118 Occ=0.000000D+00 E= 7.345353D-01
MO Center= 8.3D-01, 2.5D-01, -4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.115210 1 C s 43 -17.580401 2 C s
140 -14.046148 6 C s 237 13.098328 10 C s
44 10.969337 2 C px 198 -6.899401 8 N s
101 6.537586 4 N s 233 6.410146 10 C s
15 5.253855 1 C px 68 4.717130 3 C s
Vector 119 Occ=0.000000D+00 E= 7.508594D-01
MO Center= 2.6D-02, -4.7D-02, 4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.243103 2 C s 43 13.085156 2 C s
68 -12.950877 3 C s 40 7.361942 2 C px
103 -7.226442 4 N py 198 -7.053331 8 N s
97 6.948006 4 N s 235 -6.553417 10 C py
14 -6.072176 1 C s 72 5.999173 3 C s
Vector 120 Occ=0.000000D+00 E= 7.707137D-01
MO Center= 3.8D-01, 1.2D-02, -7.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.781831 8 N s 68 2.460506 3 C s
101 -2.097921 4 N s 39 -2.087158 2 C s
103 1.586072 4 N py 46 -1.212211 2 C pz
70 -1.130366 3 C py 240 1.132046 10 C pz
201 -1.108350 8 N pz 17 1.057484 1 C pz
Vector 121 Occ=0.000000D+00 E= 7.775718D-01
MO Center= 3.3D-01, 1.2D+00, -9.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.075746 4 N pz 101 -1.594159 4 N s
198 1.167699 8 N s 97 1.157674 4 N s
100 -1.136610 4 N pz 42 1.102176 2 C pz
75 -1.087884 3 C pz 71 -1.016529 3 C pz
143 -0.901575 6 C pz 43 -0.896215 2 C s
Vector 122 Occ=0.000000D+00 E= 7.918164D-01
MO Center= 4.7D-01, 6.4D-01, 9.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.951675 8 N s 101 14.062840 4 N s
68 -9.563101 3 C s 103 -8.501421 4 N py
97 -8.142145 4 N s 233 5.797930 10 C s
45 -5.634410 2 C py 199 5.333580 8 N px
119 5.184563 5 H s 14 5.108262 1 C s
Vector 123 Occ=0.000000D+00 E= 8.099934D-01
MO Center= -3.1D-02, -1.3D-02, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.283816 1 C s 43 -10.169577 2 C s
10 -6.423080 1 C s 39 5.358472 2 C s
101 -5.322330 4 N s 44 4.975447 2 C px
237 4.873904 10 C s 40 -4.178403 2 C px
136 -3.813538 6 C s 169 3.705862 7 O s
Vector 124 Occ=0.000000D+00 E= 8.123463D-01
MO Center= -3.9D-02, 1.5D-01, 3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.176287 1 C s 43 -13.341463 2 C s
39 8.550183 2 C s 10 -7.430716 1 C s
237 7.329836 10 C s 44 6.763590 2 C px
101 -5.745518 4 N s 97 5.159375 4 N s
233 -4.936947 10 C s 140 -4.705113 6 C s
Vector 125 Occ=0.000000D+00 E= 8.332486D-01
MO Center= -1.5D+00, 2.2D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.872793 10 C s 101 2.113405 4 N s
198 -1.920645 8 N s 97 -1.796953 4 N s
200 -1.489903 8 N py 41 1.461377 2 C py
140 1.364698 6 C s 194 1.205596 8 N s
45 -1.128853 2 C py 266 -1.060419 11 O s
Vector 126 Occ=0.000000D+00 E= 8.409889D-01
MO Center= -2.5D-01, 1.1D-01, 2.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.286984 2 C s 233 -10.425732 10 C s
14 6.301809 1 C s 140 -6.148321 6 C s
10 -4.972485 1 C s 97 4.501745 4 N s
73 4.243721 3 C px 169 -3.738923 7 O s
41 -3.627207 2 C py 137 3.629862 6 C px
Vector 127 Occ=0.000000D+00 E= 8.585080D-01
MO Center= -3.1D-01, 6.1D-01, 3.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.942551 1 C s 69 -6.831982 3 C px
39 -6.588177 2 C s 138 5.889549 6 C py
198 5.484854 8 N s 234 5.409610 10 C px
41 -4.876144 2 C py 98 -4.490295 4 N px
40 4.248954 2 C px 43 4.185370 2 C s
Vector 128 Occ=0.000000D+00 E= 8.927525D-01
MO Center= -6.7D-01, 2.1D-01, 9.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.218822 10 C py 262 1.769481 11 O s
43 -1.645076 2 C s 39 -1.610712 2 C s
266 1.556522 11 O s 97 1.523867 4 N s
14 1.394844 1 C s 138 -1.300703 6 C py
10 1.175228 1 C s 237 1.050821 10 C s
Vector 129 Occ=0.000000D+00 E= 9.038068D-01
MO Center= 1.1D-01, -7.1D-02, -9.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.247900 8 N s 10 -8.342412 1 C s
97 -7.809095 4 N s 266 -5.751705 11 O s
262 -5.224719 11 O s 235 -5.120009 10 C py
233 4.770095 10 C s 138 4.452557 6 C py
234 -4.347264 10 C px 39 4.112641 2 C s
Vector 130 Occ=0.000000D+00 E= 9.176163D-01
MO Center= -4.4D-01, -9.8D-02, 3.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.883037 8 N s 14 5.670057 1 C s
138 4.344279 6 C py 237 4.043358 10 C s
43 -3.996551 2 C s 233 -3.767816 10 C s
40 3.616349 2 C px 97 -3.469796 4 N s
234 -3.290872 10 C px 199 3.117400 8 N px
Vector 131 Occ=0.000000D+00 E= 9.462198D-01
MO Center= 7.9D-02, -2.7D-01, -7.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.051399 1 C s 43 -13.013079 2 C s
194 12.321577 8 N s 39 -9.743457 2 C s
234 -8.742398 10 C px 136 -7.604600 6 C s
137 7.490865 6 C px 10 6.822882 1 C s
140 -6.840385 6 C s 237 6.807490 10 C s
Vector 132 Occ=0.000000D+00 E= 9.672235D-01
MO Center= -1.2D+00, 5.2D-01, 9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.900135 2 C pz 71 -1.506539 3 C pz
86 1.298241 3 C dyz 100 1.136008 4 N pz
13 -0.818209 1 C pz 236 -0.800916 10 C pz
194 0.699518 8 N s 40 0.641468 2 C px
233 -0.642585 10 C s 69 -0.605926 3 C px
Vector 133 Occ=0.000000D+00 E= 9.928941D-01
MO Center= -1.0D-01, 2.3D-01, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.999127 8 N pz 14 -1.649539 1 C s
43 1.403695 2 C s 71 1.324466 3 C pz
154 1.293450 6 C dyz 194 -1.107742 8 N s
100 -1.077533 4 N pz 13 0.940988 1 C pz
28 -0.895481 1 C dyz 249 -0.897643 10 C dxz
Vector 134 Occ=0.000000D+00 E= 9.986806D-01
MO Center= -5.9D-01, 7.0D-01, 3.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.937500 3 C s 97 -10.733221 4 N s
40 -9.376732 2 C px 39 -6.692832 2 C s
234 5.682008 10 C px 41 -5.317968 2 C py
43 5.003188 2 C s 70 -5.015762 3 C py
14 -4.044854 1 C s 169 -4.005217 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019629D+00
MO Center= -6.2D-01, 4.0D-01, 3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.243919 10 C s 10 -8.271003 1 C s
97 -6.908232 4 N s 40 -6.794344 2 C px
136 6.592650 6 C s 69 6.336800 3 C px
41 6.137717 2 C py 68 5.853624 3 C s
235 4.358394 10 C py 102 3.341883 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046630D+00
MO Center= -6.4D-01, 1.1D-01, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.422011 1 C s 40 3.140327 2 C px
233 -2.796322 10 C s 194 2.085466 8 N s
251 -1.667163 10 C dyz 43 -1.633985 2 C s
14 1.402983 1 C s 68 -1.408268 3 C s
41 -1.363716 2 C py 235 -1.370337 10 C py
Vector 137 Occ=0.000000D+00 E= 1.048822D+00
MO Center= -1.2D+00, -1.1D-01, 5.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.727011 2 C px 10 9.059913 1 C s
233 -7.643541 10 C s 194 6.444313 8 N s
68 -6.033950 3 C s 235 -4.959752 10 C py
39 4.263264 2 C s 70 4.159656 3 C py
43 -3.536271 2 C s 169 3.527031 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066749D+00
MO Center= 2.7D-01, -2.3D-01, -4.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.774507 1 C pz 100 -1.424938 4 N pz
42 -1.218815 2 C pz 197 -1.103277 8 N pz
168 1.010669 7 O pz 265 0.977058 11 O pz
71 0.866309 3 C pz 139 0.830684 6 C pz
172 -0.832184 7 O pz 152 -0.821614 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094702D+00
MO Center= 4.2D-01, 3.5D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.455924 3 C s 40 -6.330578 2 C px
266 6.048423 11 O s 10 -5.589339 1 C s
70 -5.570866 3 C py 39 -5.541417 2 C s
169 -5.233152 7 O s 238 5.098280 10 C px
140 -4.915205 6 C s 235 4.819870 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105763D+00
MO Center= 3.2D-01, -6.0D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.310438 6 C s 39 -5.808363 2 C s
235 4.065775 10 C py 266 3.297247 11 O s
169 -2.952100 7 O s 141 2.583513 6 C px
196 -2.298598 8 N py 140 -2.265169 6 C s
41 2.205425 2 C py 239 2.189056 10 C py
Vector 141 Occ=0.000000D+00 E= 1.109479D+00
MO Center= -8.6D-01, 1.4D-01, 2.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.246336 1 C pz 233 1.855672 10 C s
293 -1.540551 13 H s 303 1.480526 14 H s
100 1.439822 4 N pz 28 -1.346882 1 C dyz
41 1.264996 2 C py 235 1.123364 10 C py
17 -1.051172 1 C pz 240 0.920704 10 C pz
Vector 142 Occ=0.000000D+00 E= 1.116198D+00
MO Center= 6.2D-01, 2.8D-01, -9.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.565350 10 C s 39 -7.566460 2 C s
235 4.346825 10 C py 41 4.178361 2 C py
40 -3.945633 2 C px 43 -3.803790 2 C s
262 -3.099791 11 O s 10 -2.985596 1 C s
165 2.544556 7 O s 198 -2.528174 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123307D+00
MO Center= -5.9D-02, 5.6D-01, 3.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.920619 2 C s 69 1.834916 3 C px
70 1.668501 3 C py 165 -1.529763 7 O s
262 1.533871 11 O s 68 -1.473714 3 C s
97 -1.279728 4 N s 40 1.175856 2 C px
13 -1.107992 1 C pz 137 1.065761 6 C px
Vector 144 Occ=0.000000D+00 E= 1.136429D+00
MO Center= 1.1D-01, -2.3D-01, 4.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.269876 3 C s 43 6.381996 2 C s
39 -5.711234 2 C s 136 5.424024 6 C s
41 -5.276806 2 C py 235 -4.759123 10 C py
70 -4.531868 3 C py 99 4.112218 4 N py
137 -4.112730 6 C px 14 -3.982446 1 C s
Vector 145 Occ=0.000000D+00 E= 1.140416D+00
MO Center= -3.0D-01, -9.7D-01, -2.8D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.777472 10 C s 136 8.793607 6 C s
194 -8.218584 8 N s 97 -7.742623 4 N s
266 -4.775788 11 O s 39 -4.461953 2 C s
137 -4.154848 6 C px 41 3.932380 2 C py
196 -3.839298 8 N py 69 3.484374 3 C px
Vector 146 Occ=0.000000D+00 E= 1.171703D+00
MO Center= 1.2D+00, 5.8D-02, -1.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.357698 2 C s 43 2.320695 2 C s
41 1.495166 2 C py 168 1.362888 7 O pz
169 -1.282409 7 O s 240 -1.268614 10 C pz
197 1.247389 8 N pz 70 1.227289 3 C py
68 -1.182920 3 C s 262 1.185056 11 O s
Vector 147 Occ=0.000000D+00 E= 1.180765D+00
MO Center= 1.1D+00, 5.9D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.992098 2 C s 43 4.977378 2 C s
41 4.855206 2 C py 233 -4.382300 10 C s
194 4.208703 8 N s 69 4.109996 3 C px
73 3.462976 3 C px 169 -3.472542 7 O s
142 -3.304831 6 C py 102 3.210685 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189710D+00
MO Center= -7.2D-01, -3.6D-02, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.784499 1 C s 43 -16.614280 2 C s
136 -8.511977 6 C s 237 7.741953 10 C s
39 7.341082 2 C s 44 6.656182 2 C px
97 6.568788 4 N s 10 6.328933 1 C s
165 6.156715 7 O s 40 5.178076 2 C px
Vector 149 Occ=0.000000D+00 E= 1.191451D+00
MO Center= -9.1D-01, -7.4D-01, -5.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.602315 1 C s 43 -11.241741 2 C s
237 5.470683 10 C s 39 5.207706 2 C s
136 -4.931997 6 C s 233 -4.898960 10 C s
44 4.802279 2 C px 10 4.664768 1 C s
97 4.007113 4 N s 194 3.848919 8 N s
Vector 150 Occ=0.000000D+00 E= 1.215298D+00
MO Center= -1.6D-01, 3.5D-01, 2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.855902 2 C s 14 20.088002 1 C s
136 10.992213 6 C s 237 10.485087 10 C s
44 8.980599 2 C px 97 -8.283454 4 N s
233 7.500625 10 C s 194 -7.268537 8 N s
41 5.513312 2 C py 10 5.454692 1 C s
Vector 151 Occ=0.000000D+00 E= 1.230228D+00
MO Center= -1.1D+00, -3.3D-01, 2.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.162843 2 C s 14 -14.658000 1 C s
233 12.612207 10 C s 10 -9.612751 1 C s
44 -8.059928 2 C px 237 -8.073567 10 C s
41 6.477361 2 C py 235 6.301348 10 C py
238 5.422288 10 C px 40 -5.026963 2 C px
Vector 152 Occ=0.000000D+00 E= 1.233454D+00
MO Center= -8.9D-01, 4.6D-02, -4.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.875666 2 C s 233 -8.324178 10 C s
43 6.488077 2 C s 14 -5.523758 1 C s
136 -5.109310 6 C s 97 4.187259 4 N s
68 -3.873599 3 C s 235 -3.775583 10 C py
237 -2.972056 10 C s 70 2.717941 3 C py
Vector 153 Occ=0.000000D+00 E= 1.238955D+00
MO Center= -4.1D-01, 1.1D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.118069 2 C s 39 17.630947 2 C s
14 -15.315490 1 C s 233 -14.572002 10 C s
136 -11.827114 6 C s 97 8.708771 4 N s
237 -8.275356 10 C s 44 -7.942794 2 C px
70 5.997217 3 C py 235 -5.681630 10 C py
Vector 154 Occ=0.000000D+00 E= 1.255941D+00
MO Center= -7.5D-01, 2.0D-01, 3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.149101 10 C s 39 9.924015 2 C s
43 -6.557934 2 C s 68 -5.975440 3 C s
14 5.416772 1 C s 41 -5.094310 2 C py
235 -4.429791 10 C py 44 3.598438 2 C px
64 3.383121 3 C s 97 -3.295505 4 N s
Vector 155 Occ=0.000000D+00 E= 1.274913D+00
MO Center= -4.2D-01, 6.6D-01, 9.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 30.390092 3 C s 194 -10.866580 8 N s
39 -10.088719 2 C s 97 -9.929997 4 N s
70 -9.581290 3 C py 40 -9.439670 2 C px
101 -8.824865 4 N s 41 -8.641135 2 C py
98 7.284266 4 N px 234 7.172911 10 C px
Vector 156 Occ=0.000000D+00 E= 1.280509D+00
MO Center= -8.9D-01, -7.2D-02, 7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.586396 3 C s 39 10.755658 2 C s
43 6.773186 2 C s 136 -6.773824 6 C s
238 5.735485 10 C px 262 -5.756809 11 O s
233 5.663651 10 C s 140 -5.375258 6 C s
70 5.268478 3 C py 69 5.055120 3 C px
Vector 157 Occ=0.000000D+00 E= 1.304170D+00
MO Center= -1.0D+00, -5.8D-02, 6.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.069679 3 C s 194 -2.271160 8 N s
97 -2.243644 4 N s 13 -2.152241 1 C pz
14 1.808150 1 C s 55 -1.576098 2 C dxz
234 1.519279 10 C px 101 -1.429027 4 N s
57 1.282385 2 C dyz 140 -1.197108 6 C s
Vector 158 Occ=0.000000D+00 E= 1.313304D+00
MO Center= -6.8D-01, -2.2D-01, 5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.415811 2 C s 136 -9.988575 6 C s
233 9.184306 10 C s 194 7.313716 8 N s
68 -5.278476 3 C s 196 5.117427 8 N py
235 -4.924205 10 C py 262 -4.465415 11 O s
70 3.584734 3 C py 40 3.519707 2 C px
Vector 159 Occ=0.000000D+00 E= 1.340632D+00
MO Center= -5.5D-01, 3.6D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.824959 10 C s 43 10.835787 2 C s
68 -8.114626 3 C s 41 7.129728 2 C py
136 -6.185173 6 C s 165 5.564963 7 O s
14 -4.856371 1 C s 103 -4.578319 4 N py
69 4.259932 3 C px 72 4.202710 3 C s
Vector 160 Occ=0.000000D+00 E= 1.351441D+00
MO Center= 8.5D-02, 1.7D-01, -1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.079801 2 C s 138 -5.523154 6 C py
41 5.046117 2 C py 69 5.061743 3 C px
99 -4.684403 4 N py 98 4.238988 4 N px
137 4.236920 6 C px 199 -4.216673 8 N px
10 -3.691083 1 C s 40 -3.548065 2 C px
Vector 161 Occ=0.000000D+00 E= 1.373352D+00
MO Center= -2.4D-01, -6.5D-02, 3.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.276072 2 C s 28 2.151082 1 C dyz
195 -1.563569 8 N px 235 -1.503340 10 C py
233 -1.492033 10 C s 234 -1.472063 10 C px
138 -1.434760 6 C py 262 -1.294908 11 O s
212 -1.220475 8 N dyz 26 -1.175719 1 C dxz
Vector 162 Occ=0.000000D+00 E= 1.379423D+00
MO Center= -2.9D-01, 5.7D-01, 1.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.517637 6 C s 43 -8.886782 2 C s
262 7.839219 11 O s 233 6.729208 10 C s
235 6.597270 10 C py 68 -5.189926 3 C s
14 4.677308 1 C s 165 -4.556220 7 O s
39 4.328333 2 C s 40 -4.093968 2 C px
Vector 163 Occ=0.000000D+00 E= 1.395704D+00
MO Center= 3.3D-01, 9.4D-01, 1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.059695 3 C s 233 -9.079998 10 C s
119 -6.016216 5 H s 102 5.384948 4 N px
195 -5.377106 8 N px 234 -4.093274 10 C px
199 -3.510625 8 N px 103 3.356773 4 N py
64 -3.317825 3 C s 98 3.206715 4 N px
Vector 164 Occ=0.000000D+00 E= 1.410196D+00
MO Center= -5.0D-01, -3.0D-01, 9.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.165009 3 C s 39 7.567453 2 C s
136 7.253765 6 C s 43 -6.287048 2 C s
262 -4.794524 11 O s 137 -4.670677 6 C px
216 -4.660301 9 H s 235 -4.434742 10 C py
69 -3.873104 3 C px 14 3.700226 1 C s
Vector 165 Occ=0.000000D+00 E= 1.427656D+00
MO Center= -1.5D+00, -4.2D-02, 2.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.489651 6 C px 13 2.414049 1 C pz
303 2.399580 14 H s 293 -2.377942 13 H s
28 -2.359358 1 C dyz 101 -2.026091 4 N s
165 -2.035345 7 O s 304 1.821402 14 H s
9 1.631672 1 C pz 119 1.540377 5 H s
Vector 166 Occ=0.000000D+00 E= 1.447157D+00
MO Center= -5.4D-01, -3.7D-02, 3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.116697 10 C s 43 5.073996 2 C s
216 -4.664052 9 H s 14 -3.994681 1 C s
45 -3.936466 2 C py 40 3.840972 2 C px
198 3.422018 8 N s 195 3.324855 8 N px
314 -3.246538 15 H s 68 2.985635 3 C s
Vector 167 Occ=0.000000D+00 E= 1.454685D+00
MO Center= -4.0D-01, 2.7D-01, 5.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.808022 2 C px 136 11.077401 6 C s
39 9.515587 2 C s 97 8.829004 4 N s
68 -8.122761 3 C s 235 -7.269552 10 C py
70 7.205535 3 C py 194 6.028682 8 N s
266 -5.836119 11 O s 140 5.593910 6 C s
Vector 168 Occ=0.000000D+00 E= 1.468037D+00
MO Center= -6.9D-01, 3.0D-02, 3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.318640 3 C s 136 9.232842 6 C s
101 -7.921022 4 N s 39 -6.278577 2 C s
10 5.171587 1 C s 97 -5.040032 4 N s
233 4.688859 10 C s 195 -3.951549 8 N px
41 -3.706711 2 C py 64 -3.575834 3 C s
Vector 169 Occ=0.000000D+00 E= 1.481669D+00
MO Center= -2.6D-01, 3.5D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.896201 3 C s 39 -3.075771 2 C s
43 2.215954 2 C s 26 -1.976878 1 C dxz
57 -1.881770 2 C dyz 70 -1.758474 3 C py
84 -1.685868 3 C dxz 28 1.593111 1 C dyz
200 1.546191 8 N py 14 -1.453587 1 C s
Vector 170 Occ=0.000000D+00 E= 1.485667D+00
MO Center= -6.1D-01, 7.7D-01, -1.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.226635 1 C s 43 -7.060645 2 C s
136 -6.894142 6 C s 39 6.784948 2 C s
10 6.255375 1 C s 68 -5.696321 3 C s
74 5.646214 3 C py 103 -5.438066 4 N py
70 4.968185 3 C py 119 4.632126 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492396D+00
MO Center= -4.5D-01, 6.1D-02, 1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.326620 1 C s 68 5.017973 3 C s
39 -4.229770 2 C s 233 3.798159 10 C s
14 3.665742 1 C s 43 -3.069857 2 C s
237 2.597948 10 C s 6 -2.379121 1 C s
303 2.221783 14 H s 28 -2.120546 1 C dyz
Vector 172 Occ=0.000000D+00 E= 1.510922D+00
MO Center= -8.9D-01, 1.8D-01, 6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.793940 2 C s 68 -13.552350 3 C s
10 -11.042593 1 C s 233 -11.095528 10 C s
40 5.658469 2 C px 195 -5.523954 8 N px
70 4.231861 3 C py 6 3.981194 1 C s
29 3.798804 1 C dzz 24 3.328273 1 C dxx
Vector 173 Occ=0.000000D+00 E= 1.518806D+00
MO Center= 4.5D-02, 2.4D-03, -5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.050221 8 N s 233 -8.935085 10 C s
97 -5.605997 4 N s 194 5.311630 8 N s
14 -4.296033 1 C s 101 -4.281198 4 N s
10 -3.985279 1 C s 234 -3.677462 10 C px
237 -3.608685 10 C s 69 3.134255 3 C px
Vector 174 Occ=0.000000D+00 E= 1.525552D+00
MO Center= 1.3D-01, -6.4D-02, -2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.693634 2 C s 68 -10.507334 3 C s
198 -8.390623 8 N s 97 6.172410 4 N s
101 5.825369 4 N s 194 -5.584588 8 N s
40 5.315867 2 C px 138 -5.002441 6 C py
70 4.607907 3 C py 196 -3.488979 8 N py
Vector 175 Occ=0.000000D+00 E= 1.533024D+00
MO Center= 6.3D-01, 3.5D-01, -3.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.664332 6 C s 137 -12.229357 6 C px
165 11.166112 7 O s 97 -10.059327 4 N s
101 -8.577763 4 N s 194 -8.108330 8 N s
68 7.295143 3 C s 195 6.520691 8 N px
99 6.435411 4 N py 132 -5.794717 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565275D+00
MO Center= -2.2D-01, 4.1D-01, 2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.259240 2 C py 98 8.199474 4 N px
233 8.040811 10 C s 69 7.782365 3 C px
235 5.910662 10 C py 138 -5.349714 6 C py
14 -4.488274 1 C s 140 4.145756 6 C s
99 -3.839498 4 N py 40 -3.814651 2 C px
Vector 177 Occ=0.000000D+00 E= 1.591246D+00
MO Center= -1.0D+00, 6.7D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.427684 8 N s 98 -6.316483 4 N px
234 -6.116047 10 C px 41 5.284287 2 C py
40 4.673623 2 C px 140 -4.395131 6 C s
195 -4.239159 8 N px 262 -4.037909 11 O s
165 -3.944957 7 O s 64 -3.842482 3 C s
Vector 178 Occ=0.000000D+00 E= 1.618452D+00
MO Center= -1.2D+00, 1.5D-01, 9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.402504 10 C s 40 -5.502693 2 C px
10 -5.430820 1 C s 235 5.257771 10 C py
14 5.143947 1 C s 39 -5.095438 2 C s
68 4.412696 3 C s 262 4.362449 11 O s
27 3.223857 1 C dyy 119 3.189123 5 H s
Vector 179 Occ=0.000000D+00 E= 1.619654D+00
MO Center= -4.3D-01, 4.7D-01, 4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.052869 2 C s 68 -3.884523 3 C s
233 -3.683410 10 C s 40 3.080897 2 C px
235 -3.093260 10 C py 26 -2.796276 1 C dxz
55 -2.730293 2 C dxz 262 -2.535540 11 O s
194 1.975710 8 N s 86 -1.914501 3 C dyz
Vector 180 Occ=0.000000D+00 E= 1.637123D+00
MO Center= -1.1D+00, -2.4D-01, 4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.343968 2 C s 233 -16.341217 10 C s
68 -15.712820 3 C s 235 -12.905312 10 C py
40 12.581619 2 C px 262 -11.587111 11 O s
194 10.452377 8 N s 198 7.957989 8 N s
234 -7.237197 10 C px 196 6.440962 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675863D+00
MO Center= -2.9D-01, 3.2D-01, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.127539 1 C s 43 -12.332178 2 C s
237 7.680892 10 C s 99 6.511034 4 N py
140 -6.132407 6 C s 137 -5.787220 6 C px
44 4.619142 2 C px 196 -3.917089 8 N py
136 3.852095 6 C s 6 3.765469 1 C s
Vector 182 Occ=0.000000D+00 E= 1.738156D+00
MO Center= 1.1D+00, 3.6D-01, -8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.142216 6 C s 194 -6.913193 8 N s
137 -6.713020 6 C px 97 -6.480841 4 N s
68 5.846336 3 C s 99 5.500988 4 N py
140 4.878855 6 C s 196 -4.431508 8 N py
165 4.172574 7 O s 14 -4.114797 1 C s
Vector 183 Occ=0.000000D+00 E= 1.774218D+00
MO Center= 4.7D-01, -7.1D-01, -2.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.890320 2 C s 194 2.543053 8 N s
233 -2.292546 10 C s 235 -1.663363 10 C py
10 -1.606807 1 C s 196 1.485874 8 N py
249 1.267622 10 C dxz 154 -1.233621 6 C dyz
64 1.156238 3 C s 278 -1.134364 11 O dxz
Vector 184 Occ=0.000000D+00 E= 1.781098D+00
MO Center= -2.8D-01, -7.7D-01, 1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -6.245673 10 C s 10 5.894364 1 C s
195 -4.845235 8 N px 137 4.475664 6 C px
41 -4.211258 2 C py 196 4.210017 8 N py
215 3.948625 9 H s 39 -3.897311 2 C s
136 -3.677261 6 C s 194 3.685871 8 N s
Vector 185 Occ=0.000000D+00 E= 1.785656D+00
MO Center= 1.9D-01, -1.4D-01, -2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.248576 2 C s 233 -6.765777 10 C s
196 5.904723 8 N py 235 -5.190493 10 C py
98 4.687645 4 N px 64 4.130860 3 C s
10 -3.854751 1 C s 215 3.811968 9 H s
85 3.640843 3 C dyy 216 3.334996 9 H s
Vector 186 Occ=0.000000D+00 E= 1.834254D+00
MO Center= 3.1D-01, -1.6D-01, -2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.589579 10 C px 41 -5.879035 2 C py
195 5.807599 8 N px 138 5.747878 6 C py
43 5.496674 2 C s 14 -5.460362 1 C s
196 4.692073 8 N py 233 -3.906516 10 C s
235 -3.873823 10 C py 69 -3.775833 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851121D+00
MO Center= 4.1D-01, -3.2D-01, -3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.148803 8 N s 97 -5.730745 4 N s
43 -4.147123 2 C s 14 3.483032 1 C s
233 -2.910333 10 C s 41 -2.335552 2 C py
216 -2.328861 9 H s 200 -2.184741 8 N py
190 -2.080403 8 N s 56 -2.040111 2 C dyy
Vector 188 Occ=0.000000D+00 E= 1.926216D+00
MO Center= -6.9D-01, 7.1D-01, 7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.783651 1 C s 194 6.686796 8 N s
41 4.778340 2 C py 97 -4.800835 4 N s
14 4.478994 1 C s 56 3.855102 2 C dyy
82 -3.738900 3 C dxx 69 3.591764 3 C px
43 -3.304473 2 C s 6 -3.115504 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985320D+00
MO Center= 7.8D-01, -2.4D-01, -6.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.132100 6 C dyz 249 1.931628 10 C dxz
57 -1.708598 2 C dyz 210 1.648393 8 N dxz
194 1.456638 8 N s 113 -1.420011 4 N dxz
84 -1.284082 3 C dxz 97 1.242211 4 N s
183 -1.082512 7 O dyz 14 0.992133 1 C s
Vector 190 Occ=0.000000D+00 E= 2.009948D+00
MO Center= 7.9D-01, 5.8D-01, -2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.826436 4 N s 194 9.777694 8 N s
68 -7.664308 3 C s 39 7.066045 2 C s
233 -7.058191 10 C s 136 -5.250344 6 C s
14 4.876874 1 C s 137 4.568683 6 C px
101 -4.150801 4 N s 43 -3.965071 2 C s
Vector 191 Occ=0.000000D+00 E= 2.037556D+00
MO Center= 3.2D-01, 4.4D-01, -3.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.627649 8 N s 14 9.388483 1 C s
43 -8.910353 2 C s 97 -7.055385 4 N s
198 -4.885625 8 N s 237 4.736913 10 C s
85 3.398430 3 C dyy 44 3.185514 2 C px
41 -3.061394 2 C py 138 2.856075 6 C py
Vector 192 Occ=0.000000D+00 E= 2.062553D+00
MO Center= 4.0D-01, -7.1D-02, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 21.495802 8 N s 97 14.823593 4 N s
68 -12.515365 3 C s 40 8.819510 2 C px
136 -8.828599 6 C s 39 8.766757 2 C s
137 6.589308 6 C px 70 5.738912 3 C py
233 -5.679984 10 C s 98 -5.311386 4 N px
Vector 193 Occ=0.000000D+00 E= 2.091942D+00
MO Center= 1.3D+00, -1.3D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.810163 8 N s 68 -5.414102 3 C s
97 5.068720 4 N s 40 3.774755 2 C px
136 -3.687571 6 C s 39 3.612489 2 C s
70 2.590277 3 C py 137 2.599573 6 C px
235 -2.450697 10 C py 233 -2.383381 10 C s
Vector 194 Occ=0.000000D+00 E= 2.128651D+00
MO Center= -1.4D-01, -1.0D+00, 1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.231032 8 N s 68 -4.412285 3 C s
97 3.683833 4 N s 39 2.951965 2 C s
136 -2.823016 6 C s 251 -2.518471 10 C dyz
137 2.391105 6 C px 40 2.199296 2 C px
70 1.950922 3 C py 99 -1.805184 4 N py
Vector 195 Occ=0.000000D+00 E= 2.132994D+00
MO Center= 1.8D-01, 7.9D-01, 5.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.855471 4 N s 101 -6.887997 4 N s
198 6.688407 8 N s 233 -6.287942 10 C s
68 5.246153 3 C s 83 5.269010 3 C dxy
313 4.617399 15 H s 112 3.518467 4 N dxy
118 -3.523175 5 H s 85 -3.397463 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285724D+00
MO Center= 9.3D-01, 1.2D-01, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.576303 2 C s 118 5.348820 5 H s
136 -5.260754 6 C s 215 5.254718 9 H s
137 4.158158 6 C px 194 4.075009 8 N s
211 -3.997285 8 N dyy 14 -3.920698 1 C s
101 3.939774 4 N s 150 3.798353 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.327302D+00
MO Center= -4.3D-02, -5.8D-01, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.422691 9 H s 248 6.011804 10 C dxy
209 4.182024 8 N dxy 137 3.944373 6 C px
53 -3.681984 2 C dxx 195 -3.553019 8 N px
165 -3.532200 7 O s 56 3.163107 2 C dyy
198 2.648954 8 N s 196 2.625590 8 N py
Vector 198 Occ=0.000000D+00 E= 2.354436D+00
MO Center= 6.2D-01, 1.2D-02, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.636730 8 N s 233 -4.969984 10 C s
118 -4.810115 5 H s 190 -4.329744 8 N s
208 -3.835799 8 N dxx 313 3.744648 15 H s
211 -3.461232 8 N dyy 40 3.210189 2 C px
83 3.112306 3 C dxy 85 -2.972389 3 C dyy
Vector 199 Occ=0.000000D+00 E= 2.407577D+00
MO Center= 4.7D-01, 3.7D-01, -1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.049147 3 C s 118 3.825184 5 H s
111 -3.658773 4 N dxx 85 3.549734 3 C dyy
68 -3.264089 3 C s 39 3.088929 2 C s
153 2.918026 6 C dyy 93 -2.901093 4 N s
114 -2.847942 4 N dyy 53 -2.814859 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.553115D+00
MO Center= -2.3D+00, 1.9D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.345943 13 H s 303 -2.304759 14 H s
13 -1.501275 1 C pz 17 1.221062 1 C pz
305 0.949057 14 H s 292 -0.937715 13 H s
302 0.938562 14 H s 295 -0.908046 13 H s
9 -0.698027 1 C pz 67 0.611978 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.596990D+00
MO Center= 5.2D-01, -5.7D-01, -5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.871198 2 C s 165 5.741400 7 O s
43 -4.933268 2 C s 14 4.604495 1 C s
262 -4.023406 11 O s 68 -3.232096 3 C s
250 3.113248 10 C dyy 166 -2.989669 7 O px
194 2.996400 8 N s 151 2.927652 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615075D+00
MO Center= 2.8D-01, -7.9D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.355780 11 O s 264 3.733397 11 O py
235 3.510901 10 C py 151 -3.107420 6 C dxy
43 -2.709179 2 C s 248 -2.541004 10 C dxy
247 -2.503807 10 C dxx 229 -2.393402 10 C s
165 2.241706 7 O s 233 -2.248776 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638294D+00
MO Center= 6.8D-01, -4.5D-01, -5.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.266329 11 O s 165 -6.092830 7 O s
235 5.954246 10 C py 194 -4.086885 8 N s
137 3.851550 6 C px 40 -3.447048 2 C px
264 3.350746 11 O py 43 -3.204975 2 C s
39 -3.136479 2 C s 151 3.035089 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.711890D+00
MO Center= 1.1D+00, -3.2D-01, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.317166 7 O s 14 -7.449977 1 C s
43 6.171471 2 C s 166 -4.517110 7 O px
262 4.434684 11 O s 132 -4.360460 6 C s
137 -4.285523 6 C px 237 -3.692295 10 C s
194 -3.611199 8 N s 44 -3.410215 2 C px
Vector 205 Occ=0.000000D+00 E= 2.737019D+00
MO Center= -1.5D-01, 5.0D-02, -7.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.201001 7 O s 194 -2.247753 8 N s
262 1.996906 11 O s 137 -1.686242 6 C px
14 -1.627008 1 C s 132 -1.441854 6 C s
166 -1.324702 7 O px 46 -1.101342 2 C pz
153 -1.089622 6 C dyy 208 1.050829 8 N dxx
Vector 206 Occ=0.000000D+00 E= 2.778464D+00
MO Center= -2.3D+00, 4.8D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.677314 11 O s 194 4.316154 8 N s
283 -4.316876 12 H s 39 -3.733387 2 C s
165 -3.262067 7 O s 97 3.244187 4 N s
43 2.884047 2 C s 12 2.790117 1 C py
137 2.701553 6 C px 238 2.697499 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832813D+00
MO Center= 1.9D-01, 7.3D-01, -8.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283137 6 C pz 293 -1.244899 13 H s
303 1.180475 14 H s 67 1.170481 3 C pz
13 0.942671 1 C pz 131 0.842852 6 C pz
63 -0.826501 3 C pz 139 0.619680 6 C pz
181 -0.560062 7 O dxz 113 0.522861 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909937D+00
MO Center= -5.1D-01, -5.6D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.597384 10 C pz 293 1.345815 13 H s
303 -1.239008 14 H s 13 -1.157177 1 C pz
228 -1.039218 10 C pz 236 -0.819783 10 C pz
135 -0.787750 6 C pz 42 0.682430 2 C pz
57 0.616193 2 C dyz 280 -0.592831 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.947867D+00
MO Center= -4.4D-01, 5.3D-01, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.434581 2 C pz 86 0.961805 3 C dyz
34 -0.931735 2 C pz 67 -0.874921 3 C pz
135 -0.815593 6 C pz 14 0.642714 1 C s
303 0.612560 14 H s 63 0.586037 3 C pz
139 0.581378 6 C pz 313 -0.575919 15 H s
Vector 210 Occ=0.000000D+00 E= 2.964791D+00
MO Center= -7.5D-01, 5.9D-01, 4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.510041 1 C s 43 -4.615467 2 C s
313 -3.736275 15 H s 140 -3.530138 6 C s
97 3.099496 4 N s 198 -2.950024 8 N s
165 -2.897906 7 O s 70 2.830238 3 C py
266 2.841061 11 O s 237 2.819131 10 C s
Vector 211 Occ=0.000000D+00 E= 3.031960D+00
MO Center= 3.3D-01, 3.5D-02, -6.2D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.934812 8 N s 215 3.775609 9 H s
118 -3.445500 5 H s 196 3.147287 8 N py
68 -3.009967 3 C s 266 -2.423046 11 O s
97 2.401553 4 N s 99 2.367778 4 N py
101 -2.237275 4 N s 216 -2.209512 9 H s
Vector 212 Occ=0.000000D+00 E= 3.071657D+00
MO Center= -1.3D-01, 8.2D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.968609 2 C s 68 -8.652587 3 C s
70 5.331631 3 C py 40 5.040424 2 C px
101 4.687051 4 N s 262 -4.645962 11 O s
97 4.393678 4 N s 99 -4.369506 4 N py
14 -4.253508 1 C s 233 -4.048671 10 C s
Vector 213 Occ=0.000000D+00 E= 3.107735D+00
MO Center= -6.8D-01, -2.6D-01, 4.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.341569 12 H s 198 2.952339 8 N s
215 2.930961 9 H s 6 -2.873871 1 C s
196 2.861664 8 N py 10 -2.812574 1 C s
165 2.688672 7 O s 303 2.543416 14 H s
293 2.410849 13 H s 68 2.297605 3 C s
Vector 214 Occ=0.000000D+00 E= 3.132728D+00
MO Center= -1.5D+00, 1.3D-01, 9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -1.533677 14 H s 293 1.404660 13 H s
13 -1.017427 1 C pz 28 0.992490 1 C dyz
80 0.738408 3 C dyz 243 -0.728498 10 C dxz
22 -0.715053 1 C dyz 9 -0.575502 1 C pz
194 -0.572838 8 N s 51 -0.545864 2 C dyz
Vector 215 Occ=0.000000D+00 E= 3.172811D+00
MO Center= -1.3D+00, 3.8D-01, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.685428 13 H s 26 1.441586 1 C dxz
13 -1.064281 1 C pz 303 -1.047810 14 H s
39 0.932647 2 C s 20 -0.902075 1 C dxz
28 0.890562 1 C dyz 80 -0.817716 3 C dyz
9 -0.703488 1 C pz 194 0.624276 8 N s
Vector 216 Occ=0.000000D+00 E= 3.193763D+00
MO Center= 3.4D-01, 1.9D-01, -1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.698368 7 O s 68 5.077627 3 C s
97 -4.051932 4 N s 233 3.812258 10 C s
101 -2.961645 4 N s 40 -2.705411 2 C px
64 -2.646360 3 C s 99 2.642874 4 N py
14 2.586201 1 C s 82 -2.387921 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199342D+00
MO Center= -1.4D+00, 2.9D-01, 9.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.805661 1 C s 68 2.621984 3 C s
64 -2.437012 3 C s 85 -1.973949 3 C dyy
233 1.962327 10 C s 10 1.938589 1 C s
43 -1.896539 2 C s 6 -1.795508 1 C s
262 1.773200 11 O s 29 -1.647328 1 C dzz
Vector 218 Occ=0.000000D+00 E= 3.229823D+00
MO Center= -4.3D-02, 2.8D-01, 8.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.555905 7 O s 43 1.695732 2 C s
39 1.421330 2 C s 137 -1.393991 6 C px
194 -1.313842 8 N s 169 -0.985041 7 O s
68 -0.952950 3 C s 148 -0.942947 6 C dyz
179 -0.942937 7 O dxx 10 -0.908165 1 C s
Vector 219 Occ=0.000000D+00 E= 3.238465D+00
MO Center= 6.6D-01, 1.8D-01, -5.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.061929 7 O s 43 4.793381 2 C s
68 -3.796589 3 C s 137 -3.584598 6 C px
194 -2.681215 8 N s 262 -2.611192 11 O s
238 2.568709 10 C px 140 -2.473644 6 C s
39 2.429198 2 C s 14 -2.259992 1 C s
Vector 220 Occ=0.000000D+00 E= 3.255433D+00
MO Center= -6.6D-01, -5.9D-02, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.600532 11 O s 43 -3.215304 2 C s
14 3.116377 1 C s 194 -2.763401 8 N s
136 2.676722 6 C s 196 -2.435004 8 N py
68 2.413959 3 C s 235 2.404533 10 C py
215 -1.943976 9 H s 237 1.904578 10 C s
Vector 221 Occ=0.000000D+00 E= 3.291687D+00
MO Center= 8.3D-01, 3.2D-01, -6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.452014 6 C dyz 154 -1.232374 6 C dyz
262 0.965246 11 O s 233 -0.735990 10 C s
165 -0.728051 7 O s 43 -0.652755 2 C s
146 -0.591871 6 C dxz 51 -0.583833 2 C dyz
84 -0.513495 3 C dxz 78 0.501806 3 C dxz
Vector 222 Occ=0.000000D+00 E= 3.311275D+00
MO Center= -3.5D-01, 3.8D-01, 3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 5.215229 11 O s 43 3.968239 2 C s
68 -3.973309 3 C s 14 -3.427682 1 C s
101 2.974028 4 N s 233 -2.362512 10 C s
40 2.273127 2 C px 266 -2.026748 11 O s
10 2.003635 1 C s 70 1.768628 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324598D+00
MO Center= -4.4D-01, 8.0D-01, 4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.629376 2 C s 313 -3.538946 15 H s
97 3.327148 4 N s 136 -3.333652 6 C s
233 -2.598228 10 C s 85 2.531746 3 C dyy
53 -2.462943 2 C dxx 165 2.347547 7 O s
69 -2.230260 3 C px 35 -2.208539 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340504D+00
MO Center= -1.4D+00, -2.9D-01, 8.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.571979 11 O s 40 -7.101904 2 C px
10 -5.559962 1 C s 235 5.395743 10 C py
39 -5.248860 2 C s 165 -3.836562 7 O s
14 -2.666498 1 C s 293 2.432599 13 H s
303 2.387825 14 H s 194 -2.254674 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364987D+00
MO Center= 6.1D-01, 4.7D-01, -3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.482534 6 C dxz 262 1.407907 11 O s
152 -1.047924 6 C dxz 39 -1.042284 2 C s
78 0.917825 3 C dxz 165 -0.905891 7 O s
235 0.821739 10 C py 40 -0.701500 2 C px
68 0.697214 3 C s 97 -0.518901 4 N s
Vector 226 Occ=0.000000D+00 E= 3.375683D+00
MO Center= -5.6D-01, -3.2D-01, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.596260 10 C dyz 251 -1.070677 10 C dyz
84 0.713826 3 C dxz 78 -0.657340 3 C dxz
233 -0.591934 10 C s 26 0.497802 1 C dxz
146 0.466869 6 C dxz 28 -0.401692 1 C dyz
80 0.389575 3 C dyz 165 -0.374686 7 O s
Vector 227 Occ=0.000000D+00 E= 3.404819D+00
MO Center= -3.7D-01, -2.6D-01, 2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.683063 10 C dxz 243 1.555844 10 C dxz
68 -1.125977 3 C s 40 0.989861 2 C px
42 -0.923947 2 C pz 80 0.900668 3 C dyz
39 0.885526 2 C s 97 0.782172 4 N s
262 -0.662669 11 O s 154 0.647800 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430860D+00
MO Center= -9.7D-01, 5.6D-01, 7.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.424428 4 N px 39 4.096794 2 C s
97 -3.210643 4 N s 69 3.095116 3 C px
233 -2.353253 10 C s 234 -2.245472 10 C px
138 -2.089326 6 C py 195 -2.017114 8 N px
262 -1.969118 11 O s 313 -1.919474 15 H s
Vector 229 Occ=0.000000D+00 E= 3.433842D+00
MO Center= 2.9D-02, -4.2D-01, -3.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.749422 10 C s 10 -6.045981 1 C s
40 -5.887791 2 C px 235 4.736056 10 C py
41 4.510140 2 C py 69 3.939445 3 C px
43 3.358745 2 C s 14 -3.107325 1 C s
237 -2.590070 10 C s 195 -2.492405 8 N px
Vector 230 Occ=0.000000D+00 E= 3.472272D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.914767 3 C s 10 -7.700664 1 C s
40 -6.041916 2 C px 43 5.938467 2 C s
14 -4.892423 1 C s 41 -4.100111 2 C py
11 -3.845064 1 C px 70 -3.522464 3 C py
44 -3.198499 2 C px 237 -3.174352 10 C s
Vector 231 Occ=0.000000D+00 E= 3.496373D+00
MO Center= -1.9D+00, 5.4D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.646479 1 C dxz 9 -1.324681 1 C pz
233 -0.973363 10 C s 42 -0.963343 2 C pz
68 0.961219 3 C s 22 0.917367 1 C dyz
303 -0.895095 14 H s 20 -0.875234 1 C dxz
41 -0.812742 2 C py 28 -0.732360 1 C dyz
Vector 232 Occ=0.000000D+00 E= 3.557708D+00
MO Center= -5.2D-02, 1.4D-01, 4.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.164109 2 C px 97 3.909863 4 N s
39 3.710541 2 C s 43 3.525706 2 C s
70 3.073908 3 C py 198 -2.961776 8 N s
10 2.870696 1 C s 14 -2.460973 1 C s
262 -2.386031 11 O s 138 -2.274700 6 C py
Vector 233 Occ=0.000000D+00 E= 3.559089D+00
MO Center= -1.7D+00, 3.4D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.759425 13 H s 13 -2.274084 1 C pz
9 -2.192623 1 C pz 28 2.137837 1 C dyz
303 -1.763500 14 H s 55 -1.408458 2 C dxz
136 1.243957 6 C s 138 1.122023 6 C py
151 -1.030221 6 C dxy 99 0.978255 4 N py
Vector 234 Occ=0.000000D+00 E= 3.563789D+00
MO Center= -1.4D-01, 6.0D-01, 9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.004975 6 C s 233 3.167209 10 C s
68 2.848128 3 C s 138 2.378684 6 C py
101 -2.162435 4 N s 151 -2.069842 6 C dxy
10 -2.020433 1 C s 303 1.988607 14 H s
99 1.946115 4 N py 194 1.739431 8 N s
Vector 235 Occ=0.000000D+00 E= 3.592262D+00
MO Center= -1.6D-01, 5.3D-02, 6.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.562240 10 C s 235 6.576769 10 C py
41 6.242427 2 C py 262 5.089566 11 O s
40 -4.682462 2 C px 10 -3.657523 1 C s
136 3.671481 6 C s 43 -3.547539 2 C s
196 -3.381270 8 N py 165 -3.227488 7 O s
Vector 236 Occ=0.000000D+00 E= 3.616227D+00
MO Center= -1.2D+00, 2.3D-01, 8.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.282831 14 H s 293 -2.144392 13 H s
9 2.059685 1 C pz 28 -1.601428 1 C dyz
26 -1.503009 1 C dxz 55 -1.461953 2 C dxz
49 1.349399 2 C dxz 13 1.341867 1 C pz
311 0.817316 14 H pz 5 -0.782178 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622425D+00
MO Center= -1.3D+00, 1.4D-02, 8.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.739899 1 C s 43 -5.512592 2 C s
10 4.723956 1 C s 39 -3.819353 2 C s
194 3.628182 8 N s 11 2.807327 1 C px
234 -2.719746 10 C px 40 2.704712 2 C px
237 2.697983 10 C s 262 -2.588714 11 O s
Vector 238 Occ=0.000000D+00 E= 3.637032D+00
MO Center= 2.4D-01, 8.3D-01, -2.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.489697 2 C dyz 233 1.356654 10 C s
235 1.198777 10 C py 28 -1.123017 1 C dyz
262 1.107114 11 O s 51 -1.070669 2 C dyz
41 0.979460 2 C py 198 -0.916943 8 N s
10 -0.903243 1 C s 194 -0.891101 8 N s
Vector 239 Occ=0.000000D+00 E= 3.674657D+00
MO Center= -1.1D-01, 2.2D-01, 9.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.852793 2 C s 233 5.828340 10 C s
68 -5.759344 3 C s 39 5.125723 2 C s
136 -4.165625 6 C s 14 -4.005646 1 C s
41 3.790834 2 C py 195 3.191777 8 N px
70 3.113595 3 C py 194 3.045596 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697804D+00
MO Center= -9.7D-02, -4.0D-02, 1.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.819495 2 C dyz 28 -1.281893 1 C dyz
51 -1.138692 2 C dyz 84 0.842946 3 C dxz
251 0.673418 10 C dyz 293 -0.665626 13 H s
86 0.639002 3 C dyz 249 -0.621319 10 C dxz
193 -0.618170 8 N pz 303 0.614690 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710084D+00
MO Center= -2.5D-02, 2.3D-01, 1.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.814113 6 C s 97 -5.515948 4 N s
99 4.656796 4 N py 101 -3.737744 4 N s
137 -3.565475 6 C px 262 -3.383844 11 O s
68 3.134806 3 C s 313 3.011908 15 H s
118 -2.520208 5 H s 64 -2.501566 3 C s
Vector 242 Occ=0.000000D+00 E= 3.752256D+00
MO Center= 2.7D-01, 3.5D-01, -1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.641135 6 C s 97 -4.019729 4 N s
196 -3.914258 8 N py 198 -3.456277 8 N s
137 -3.190421 6 C px 215 -2.978818 9 H s
194 -2.689191 8 N s 248 2.617903 10 C dxy
165 2.132977 7 O s 283 -1.932250 12 H s
Vector 243 Occ=0.000000D+00 E= 3.769202D+00
MO Center= -1.2D+00, 5.5D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.559326 2 C s 165 4.623947 7 O s
40 4.298798 2 C px 14 -3.880563 1 C s
39 3.722918 2 C s 194 -3.153434 8 N s
313 -3.147100 15 H s 137 -3.031425 6 C px
98 2.889028 4 N px 70 2.675519 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801453D+00
MO Center= -2.4D+00, 2.8D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.884701 2 C dxz 39 0.842774 2 C s
288 -0.716289 12 H pz 165 0.592251 7 O s
26 -0.569618 1 C dxz 307 -0.554391 14 H py
297 0.509393 13 H py 291 0.496234 12 H pz
310 0.479063 14 H py 137 -0.471098 6 C px
Vector 245 Occ=0.000000D+00 E= 3.808811D+00
MO Center= -4.6D-01, 4.2D-01, 4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.261478 2 C s 68 -6.982472 3 C s
233 -4.569380 10 C s 195 -3.680326 8 N px
40 3.191223 2 C px 194 2.989989 8 N s
235 -2.882942 10 C py 70 2.733665 3 C py
97 2.347822 4 N s 98 -2.226699 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811438D+00
MO Center= -5.0D-01, 2.6D-01, 3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.784381 2 C dxz 39 -1.257108 2 C s
68 1.056464 3 C s 26 1.031895 1 C dxz
49 -0.896993 2 C dxz 86 0.885873 3 C dyz
251 -0.811022 10 C dyz 96 0.621348 4 N pz
193 0.579008 8 N pz 195 0.510239 8 N px
Vector 247 Occ=0.000000D+00 E= 3.841162D+00
MO Center= -8.9D-01, 3.0D-02, 7.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.485868 10 C s 54 -3.804260 2 C dxy
198 -3.671812 8 N s 234 3.350960 10 C px
41 -3.293694 2 C py 194 -3.160365 8 N s
40 -3.064538 2 C px 64 3.051177 3 C s
85 2.663971 3 C dyy 238 2.656319 10 C px
Vector 248 Occ=0.000000D+00 E= 3.909261D+00
MO Center= 2.2D-01, -2.7D-01, -1.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.942681 8 N s 97 7.453253 4 N s
40 7.141347 2 C px 233 -7.015190 10 C s
235 -6.690553 10 C py 39 6.487310 2 C s
262 -5.669181 11 O s 10 5.464313 1 C s
137 5.397762 6 C px 68 -5.172281 3 C s
Vector 249 Occ=0.000000D+00 E= 3.926310D+00
MO Center= -1.5D+00, 1.3D+00, 9.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.905533 15 H pz 321 -0.777562 15 H pz
80 -0.667280 3 C dyz 86 0.620335 3 C dyz
26 0.577166 1 C dxz 306 -0.440871 14 H px
9 -0.437043 1 C pz 136 -0.436845 6 C s
296 0.431285 13 H px 20 -0.404758 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942509D+00
MO Center= -7.2D-01, 2.0D-01, 8.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.423304 6 C s 68 3.093323 3 C s
165 -2.721666 7 O s 101 -2.587320 4 N s
82 -2.409472 3 C dxx 56 2.331184 2 C dyy
234 2.132781 10 C px 153 -2.104360 6 C dyy
43 1.964214 2 C s 64 -1.929018 3 C s
Vector 251 Occ=0.000000D+00 E= 3.965250D+00
MO Center= -3.1D-01, 1.3D-01, -8.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.570048 2 C s 233 -3.159891 10 C s
68 -3.076180 3 C s 97 3.058617 4 N s
198 2.783747 8 N s 136 -2.735041 6 C s
98 -2.097772 4 N px 194 1.883783 8 N s
140 -1.757451 6 C s 83 -1.700141 3 C dxy
Vector 252 Occ=0.000000D+00 E= 3.982057D+00
MO Center= -1.1D+00, 5.4D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.960945 10 C s 39 -1.750930 2 C s
198 -1.359192 8 N s 194 -1.281605 8 N s
136 1.201095 6 C s 97 -1.181296 4 N s
68 1.130500 3 C s 196 -0.785156 8 N py
40 -0.754822 2 C px 235 0.724665 10 C py
Vector 253 Occ=0.000000D+00 E= 4.000277D+00
MO Center= -4.7D-01, 5.1D-01, -1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.289502 2 C s 233 -1.978719 10 C s
14 -1.380908 1 C s 43 0.990841 2 C s
40 0.868350 2 C px 194 0.842619 8 N s
57 0.810629 2 C dyz 86 0.788974 3 C dyz
100 0.764741 4 N pz 68 -0.689585 3 C s
Vector 254 Occ=0.000000D+00 E= 4.009182D+00
MO Center= -1.2D+00, 4.8D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.084178 2 C s 136 2.010447 6 C s
14 -1.798768 1 C s 53 -1.467846 2 C dxx
11 1.454441 1 C px 40 1.445367 2 C px
198 -1.440738 8 N s 7 1.200478 1 C px
215 -1.192760 9 H s 44 1.097531 2 C px
Vector 255 Occ=0.000000D+00 E= 4.026962D+00
MO Center= -2.2D-01, 7.2D-01, 2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.216329 10 C s 39 3.017562 2 C s
83 2.808907 3 C dxy 248 -2.691136 10 C dxy
53 2.616243 2 C dxx 56 -2.403413 2 C dyy
6 -2.167162 1 C s 313 2.072853 15 H s
101 1.858428 4 N s 165 1.830765 7 O s
Vector 256 Occ=0.000000D+00 E= 4.067980D+00
MO Center= 6.4D-01, 1.2D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.154700 8 N pz 136 1.084104 6 C s
100 1.074975 4 N pz 68 1.040789 3 C s
233 0.963686 10 C s 194 -0.931498 8 N s
198 -0.910157 8 N s 193 -0.845112 8 N pz
97 -0.830313 4 N s 96 -0.723723 4 N pz
Vector 257 Occ=0.000000D+00 E= 4.096884D+00
MO Center= -1.9D-01, -8.3D-02, 2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.073385 2 C s 14 3.841554 1 C s
68 -3.343248 3 C s 195 2.997763 8 N px
39 2.981500 2 C s 83 2.374551 3 C dxy
237 2.123681 10 C s 313 2.075163 15 H s
138 1.960710 6 C py 142 1.836415 6 C py
Vector 258 Occ=0.000000D+00 E= 4.111042D+00
MO Center= -2.6D+00, 5.5D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.013044 1 C pz 28 0.958167 1 C dyz
288 0.903757 12 H pz 291 -0.907210 12 H pz
9 -0.596489 1 C pz 22 -0.597087 1 C dyz
42 -0.590604 2 C pz 26 -0.524872 1 C dxz
20 0.521135 1 C dxz 100 -0.453937 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.134723D+00
MO Center= -1.9D-01, 1.3D-01, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.656012 15 H s 233 3.338773 10 C s
85 -2.930988 3 C dyy 64 -2.394269 3 C s
119 1.983782 5 H s 200 -1.817882 8 N py
196 -1.687965 8 N py 103 -1.663950 4 N py
216 -1.664448 9 H s 101 -1.615498 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174332D+00
MO Center= -2.0D+00, 3.1D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.942119 2 C py 39 3.207093 2 C s
68 -3.111191 3 C s 70 2.933142 3 C py
54 2.271080 2 C dxy 56 -1.648134 2 C dyy
229 1.547534 10 C s 69 1.517500 3 C px
262 -1.523077 11 O s 313 -1.464162 15 H s
Vector 261 Occ=0.000000D+00 E= 4.181815D+00
MO Center= -2.1D+00, 4.4D-01, 1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.162156 1 C s 68 -2.120367 3 C s
43 -2.086991 2 C s 10 1.903946 1 C s
97 1.674960 4 N s 41 1.628839 2 C py
82 -1.636414 3 C dxx 194 1.632369 8 N s
140 -1.531267 6 C s 54 -1.456040 2 C dxy
Vector 262 Occ=0.000000D+00 E= 4.224285D+00
MO Center= -2.2D-02, 3.1D-02, 7.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.399700 2 C s 233 -6.405119 10 C s
194 6.040230 8 N s 68 -5.318366 3 C s
97 5.053419 4 N s 40 3.334302 2 C px
136 -2.844990 6 C s 70 2.820414 3 C py
150 -2.822508 6 C dxx 195 -2.483088 8 N px
Vector 263 Occ=0.000000D+00 E= 4.268513D+00
MO Center= -1.5D-01, 1.7D+00, 3.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.715778 2 C s 69 5.421363 3 C px
41 5.033767 2 C py 68 -4.242506 3 C s
97 -3.006663 4 N s 98 2.997615 4 N px
70 2.512290 3 C py 10 -2.169719 1 C s
102 2.054200 4 N px 233 1.870564 10 C s
Vector 264 Occ=0.000000D+00 E= 4.354409D+00
MO Center= -2.1D+00, -7.1D-02, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.880887 3 C s 233 -4.553529 10 C s
14 4.269702 1 C s 43 -3.581908 2 C s
10 2.995418 1 C s 97 -2.908817 4 N s
54 2.810573 2 C dxy 41 -2.609122 2 C py
237 2.272691 10 C s 83 2.030135 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.370852D+00
MO Center= 3.0D-01, 2.9D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.690280 2 C s 14 -4.356375 1 C s
39 -3.997048 2 C s 35 3.038635 2 C s
68 3.007912 3 C s 136 -2.666862 6 C s
196 2.566397 8 N py 194 2.514071 8 N s
53 2.381155 2 C dxx 137 2.372886 6 C px
Vector 266 Occ=0.000000D+00 E= 4.425843D+00
MO Center= -1.9D-01, 1.1D-01, 2.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.526539 10 C dxy 53 4.160030 2 C dxx
83 3.759607 3 C dxy 56 -3.704961 2 C dyy
140 3.516063 6 C s 10 3.323545 1 C s
98 3.070917 4 N px 6 -2.777024 1 C s
39 2.664356 2 C s 14 -2.446582 1 C s
Vector 267 Occ=0.000000D+00 E= 4.637373D+00
MO Center= -7.2D-01, 4.1D-01, 5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.652213 3 C s 97 -4.866070 4 N s
40 -4.099724 2 C px 313 -3.558578 15 H s
10 -3.304470 1 C s 83 -3.203025 3 C dxy
262 3.141727 11 O s 39 -3.114072 2 C s
235 2.825830 10 C py 85 2.391803 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.767606D+00
MO Center= -1.8D+00, 5.3D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.452360 3 C s 53 -3.921727 2 C dxx
10 -3.716671 1 C s 313 -3.720447 15 H s
97 -3.278119 4 N s 85 3.161503 3 C dyy
6 3.073984 1 C s 83 -3.045227 3 C dxy
194 -2.713259 8 N s 7 2.216545 1 C px
Vector 269 Occ=0.000000D+00 E= 4.935040D+00
MO Center= 9.4D-01, 4.7D-01, -4.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.310702 4 N dxz 204 1.121087 8 N dxz
113 -1.054797 4 N dxz 210 -0.868671 8 N dxz
109 -0.785826 4 N dyz 115 0.614550 4 N dyz
206 0.593558 8 N dyz 212 -0.462855 8 N dyz
195 0.409825 8 N px 84 -0.385762 3 C dxz
Vector 270 Occ=0.000000D+00 E= 4.961843D+00
MO Center= 1.1D+00, 1.8D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.826158 6 C s 97 -3.771055 4 N s
194 -2.575009 8 N s 43 -1.791059 2 C s
132 -1.630705 6 C s 39 -1.614547 2 C s
192 1.437945 8 N py 165 -1.325486 7 O s
95 -1.268574 4 N py 133 1.222887 6 C px
Vector 271 Occ=0.000000D+00 E= 4.986237D+00
MO Center= 7.7D-01, -6.3D-01, -4.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.530285 8 N dyz 212 -1.220425 8 N dyz
109 0.664713 4 N dyz 204 -0.605731 8 N dxz
251 0.579971 10 C dyz 194 0.536212 8 N s
265 0.527822 11 O pz 261 -0.516280 11 O pz
210 0.486938 8 N dxz 115 -0.453891 4 N dyz
Vector 272 Occ=0.000000D+00 E= 4.994210D+00
MO Center= 1.1D+00, 8.2D-01, -7.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.474043 4 N dyz 115 -1.267009 4 N dyz
164 0.779246 7 O pz 168 -0.709397 7 O pz
152 0.661693 6 C dxz 160 -0.642881 7 O pz
107 0.596465 4 N dxz 86 0.518302 3 C dyz
113 -0.488862 4 N dxz 261 0.360733 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.046171D+00
MO Center= -1.0D+00, 1.3D+00, 9.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.647765 8 N s 40 2.661129 2 C px
233 -2.236646 10 C s 66 2.181249 3 C py
97 2.031113 4 N s 37 1.674488 2 C py
64 -1.595069 3 C s 198 1.560927 8 N s
137 1.516865 6 C px 36 1.438689 2 C px
Vector 274 Occ=0.000000D+00 E= 5.059510D+00
MO Center= -1.8D+00, -1.3D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.227818 1 C pz 22 -1.018535 1 C dyz
20 -0.818135 1 C dxz 303 0.803835 14 H s
293 -0.771233 13 H s 204 -0.738074 8 N dxz
210 0.660544 8 N dxz 308 0.619005 14 H pz
298 0.614404 13 H pz 113 -0.610566 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.074095D+00
MO Center= 3.3D-01, -5.6D-01, -4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.969412 11 O pz 107 0.826956 4 N dxz
113 -0.793505 4 N dxz 164 -0.788003 7 O pz
257 -0.775246 11 O pz 240 -0.686149 10 C pz
210 0.682648 8 N dxz 204 -0.674295 8 N dxz
265 -0.667926 11 O pz 160 0.630904 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088643D+00
MO Center= 1.9D+00, 2.6D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.980721 4 N s 194 -2.355171 8 N s
138 -2.295736 6 C py 163 -1.195589 7 O py
198 -1.134916 8 N s 167 1.127573 7 O py
43 1.116749 2 C s 103 -1.031023 4 N py
64 -0.983176 3 C s 199 -0.962780 8 N px
Vector 277 Occ=0.000000D+00 E= 5.096464D+00
MO Center= 5.8D-01, -4.0D-01, -5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.120249 8 N dxz 210 -1.110094 8 N dxz
97 0.767623 4 N s 154 -0.711446 6 C dyz
115 -0.661123 4 N dyz 261 0.660041 11 O pz
109 0.641969 4 N dyz 249 -0.610917 10 C dxz
43 0.603440 2 C s 113 0.601271 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.124139D+00
MO Center= 7.5D-01, -3.2D-01, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.085917 8 N dyz 206 1.035714 8 N dyz
152 -0.779728 6 C dxz 164 0.775248 7 O pz
261 0.777229 11 O pz 115 0.741026 4 N dyz
107 -0.726557 4 N dxz 113 0.728243 4 N dxz
109 -0.661453 4 N dyz 55 -0.643680 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.165408D+00
MO Center= -1.6D+00, -2.4D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.792514 8 N s 43 3.198034 2 C s
233 -2.890240 10 C s 14 -2.374119 1 C s
54 2.326274 2 C dxy 44 -1.985413 2 C px
237 -1.823776 10 C s 39 -1.556379 2 C s
234 -1.413287 10 C px 8 1.377443 1 C py
Vector 280 Occ=0.000000D+00 E= 5.216946D+00
MO Center= -1.1D+00, -4.4D-01, 7.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.041625 8 N s 56 2.141390 2 C dyy
248 1.637783 10 C dxy 234 -1.534418 10 C px
53 -1.496023 2 C dxx 209 1.294453 8 N dxy
39 -1.189648 2 C s 41 1.172951 2 C py
82 -1.134842 3 C dxx 247 -1.135647 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.352339D+00
MO Center= 4.5D-01, 6.4D-01, -1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.987023 4 N s 68 -2.595448 3 C s
14 -2.482279 1 C s 112 -2.197903 4 N dxy
54 -2.134924 2 C dxy 140 1.800902 6 C s
209 -1.782003 8 N dxy 43 1.738391 2 C s
138 -1.386924 6 C py 230 1.366729 10 C px
Vector 282 Occ=0.000000D+00 E= 5.384879D+00
MO Center= 5.7D-01, 2.3D-01, -2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.012060 3 C s 14 -2.723163 1 C s
40 -2.528499 2 C px 112 -2.519658 4 N dxy
136 2.219770 6 C s 39 -2.206038 2 C s
83 -1.903111 3 C dxy 194 -1.793947 8 N s
209 1.681974 8 N dxy 233 1.581174 10 C s
Vector 283 Occ=0.000000D+00 E= 5.443885D+00
MO Center= 6.2D-01, 5.1D-01, -2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.085994 4 N s 14 -3.528398 1 C s
233 -3.313460 10 C s 43 3.005110 2 C s
40 2.083929 2 C px 85 -1.935595 3 C dyy
65 1.869822 3 C px 94 1.673099 4 N px
140 1.679373 6 C s 313 1.549876 15 H s
Vector 284 Occ=0.000000D+00 E= 5.505648D+00
MO Center= 8.8D-01, 3.7D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.807713 3 C s 111 2.072249 4 N dxx
140 -1.999142 6 C s 82 -1.858852 3 C dxx
64 -1.735583 3 C s 209 -1.638077 8 N dxy
112 -1.504686 4 N dxy 119 -1.506020 5 H s
14 1.444721 1 C s 99 1.426612 4 N py
Vector 285 Occ=0.000000D+00 E= 5.546987D+00
MO Center= 9.9D-01, -1.9D-01, -4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.474545 4 N s 194 3.345045 8 N s
233 3.088674 10 C s 153 -2.750704 6 C dyy
14 2.572084 1 C s 43 -2.463965 2 C s
64 -2.211484 3 C s 229 -2.181925 10 C s
132 -1.987680 6 C s 208 1.992777 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.605267D+00
MO Center= 5.9D-01, -1.3D-01, -2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.967174 4 N s 198 3.787308 8 N s
101 -2.989020 4 N s 215 2.396664 9 H s
194 -2.285512 8 N s 234 -2.124806 10 C px
118 -2.069894 5 H s 54 1.986548 2 C dxy
41 1.847364 2 C py 85 -1.835421 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.756211D+00
MO Center= 8.1D-01, -7.9D-03, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515253 6 C dxy 41 3.146426 2 C py
68 -2.968540 3 C s 138 -2.855483 6 C py
234 -2.555086 10 C px 101 2.521354 4 N s
195 -2.279786 8 N px 233 2.231751 10 C s
209 -2.077040 8 N dxy 248 -2.029865 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.909146D+00
MO Center= 1.1D+00, 2.7D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.773512 4 N s 151 1.784654 6 C dxy
83 1.658972 3 C dxy 119 -1.425296 5 H s
216 1.412115 9 H s 138 -1.387688 6 C py
112 1.345224 4 N dxy 194 -1.346313 8 N s
209 1.334958 8 N dxy 118 -1.246084 5 H s
Vector 289 Occ=0.000000D+00 E= 6.033987D+00
MO Center= 9.1D-01, 1.9D-01, -4.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.063569 8 N dxy 83 2.913365 3 C dxy
248 -2.769547 10 C dxy 112 2.689429 4 N dxy
150 -1.976415 6 C dxx 53 1.876587 2 C dxx
153 1.810543 6 C dyy 313 1.767445 15 H s
56 -1.634335 2 C dyy 165 1.641179 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387667D+00
MO Center= 7.9D-02, -1.2D+00, -3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.159182 8 N s 248 -2.854929 10 C dxy
39 2.759433 2 C s 40 2.547498 2 C px
150 -2.468185 6 C dxx 250 -2.446224 10 C dyy
97 2.401533 4 N s 231 2.062591 10 C py
260 1.925364 11 O py 68 -1.880225 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454169D+00
MO Center= 1.6D+00, -2.7D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.844483 6 C px 150 2.579276 6 C dxx
97 -2.393487 4 N s 162 2.140788 7 O px
231 1.650478 10 C py 179 -1.607765 7 O dxx
132 1.540946 6 C s 43 1.385892 2 C s
194 -1.259072 8 N s 166 1.249798 7 O px
Vector 292 Occ=0.000000D+00 E= 6.820093D+00
MO Center= 1.0D+00, -8.3D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.424022 7 O dyz 272 -1.228856 11 O dxz
183 -0.753135 7 O dyz 278 0.646509 11 O dxz
274 0.537648 11 O dyz 154 0.400531 6 C dyz
249 -0.335278 10 C dxz 280 -0.283642 11 O dyz
197 0.204850 8 N pz 57 0.201965 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838139D+00
MO Center= 8.1D-01, -9.7D-01, -8.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.341537 7 O dyz 272 1.265825 11 O dxz
183 -0.728219 7 O dyz 278 -0.686505 11 O dxz
274 -0.646488 11 O dyz 154 0.464751 6 C dyz
249 0.437852 10 C dxz 57 -0.353775 2 C dyz
280 0.346352 11 O dyz 210 0.338595 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899701D+00
MO Center= 1.4D+00, -5.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.666308 2 C s 68 -1.034350 3 C s
10 -0.989285 1 C s 150 -0.962777 6 C dxx
165 0.849806 7 O s 176 0.803643 7 O dyy
153 0.784743 6 C dyy 178 -0.734140 7 O dzz
235 -0.727800 10 C py 140 -0.712056 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935424D+00
MO Center= 4.1D-01, -1.2D+00, -6.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.766038 10 C dxy 10 -1.360137 1 C s
43 1.319763 2 C s 209 1.280344 8 N dxy
14 -1.209547 1 C s 56 1.168409 2 C dyy
150 1.069245 6 C dxx 233 1.025673 10 C s
165 -0.975298 7 O s 153 -0.951482 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049138D+00
MO Center= 1.5D+00, -5.2D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.608182 7 O dxz 181 -1.170639 7 O dxz
274 1.039018 11 O dyz 280 -0.753213 11 O dyz
152 -0.691482 6 C dxz 272 0.560922 11 O dxz
251 -0.461373 10 C dyz 168 0.407582 7 O pz
278 -0.402448 11 O dxz 265 -0.294786 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067495D+00
MO Center= 3.1D-01, -1.3D+00, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.496907 11 O dyz 175 -1.163657 7 O dxz
280 -1.105336 11 O dyz 181 0.861661 7 O dxz
251 -0.739443 10 C dyz 272 0.662370 11 O dxz
152 0.623137 6 C dxz 278 -0.492918 11 O dxz
55 0.448046 2 C dxz 265 -0.433352 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319684D+00
MO Center= 1.3D+00, -6.8D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.194533 7 O s 151 1.953778 6 C dxy
262 1.827126 11 O s 194 1.612112 8 N s
250 -1.616827 10 C dyy 14 -1.418876 1 C s
174 -1.349644 7 O dxy 180 1.335088 7 O dxy
68 -1.189434 3 C s 271 -1.149101 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329291D+00
MO Center= 1.8D+00, -3.6D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.869985 11 O s 165 2.559455 7 O s
151 -2.345693 6 C dxy 97 1.704024 4 N s
250 -1.566211 10 C dyy 174 1.419866 7 O dxy
180 -1.415322 7 O dxy 166 -1.307951 7 O px
150 -1.277312 6 C dxx 153 -1.274994 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340930D+00
MO Center= -4.5D-01, -1.8D+00, -4.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.777465 11 O s 247 -2.058811 10 C dxx
39 1.955413 2 C s 248 -1.671933 10 C dxy
10 -1.565037 1 C s 264 1.555559 11 O py
43 -1.207107 2 C s 165 1.103744 7 O s
235 1.107049 10 C py 97 1.093985 4 N s
Vector 301 Occ=0.000000D+00 E= 7.377038D+00
MO Center= 1.1D+00, -7.8D-01, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.917738 7 O s 262 -5.750576 11 O s
39 4.705370 2 C s 235 -3.602637 10 C py
137 -2.793275 6 C px 166 -2.605601 7 O px
150 -2.477899 6 C dxx 250 2.244845 10 C dyy
264 -2.097828 11 O py 68 -2.074636 3 C s
Vector 302 Occ=0.000000D+00 E= 8.653846D+00
MO Center= -8.4D-01, 7.7D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.076827 3 C s 35 4.989693 2 C s
14 4.616803 1 C s 43 -4.541260 2 C s
64 4.293110 3 C s 39 3.853148 2 C s
237 2.438549 10 C s 52 -2.246295 2 C dzz
47 -2.231177 2 C dxx 50 -2.219867 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824596D+00
MO Center= 4.8D-01, -1.1D-01, -3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.393511 6 C s 132 4.229731 6 C s
233 -3.777272 10 C s 229 -3.380736 10 C s
43 -2.466349 2 C s 150 -2.434303 6 C dxx
144 -2.330601 6 C dxx 68 2.302655 3 C s
149 -2.312482 6 C dzz 147 -2.282493 6 C dyy
Vector 304 Occ=0.000000D+00 E= 8.826385D+00
MO Center= -2.1D+00, 2.9D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.123800 1 C s 6 5.994664 1 C s
14 4.803042 1 C s 43 -4.563581 2 C s
136 -3.512870 6 C s 21 -2.942044 1 C dyy
23 -2.949469 1 C dzz 18 -2.908469 1 C dxx
27 -2.460341 1 C dyy 29 -2.366910 1 C dzz
Vector 305 Occ=0.000000D+00 E= 8.851893D+00
MO Center= 1.9D-01, -2.2D-01, -1.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.247945 6 C s 233 6.235654 10 C s
229 4.079033 10 C s 43 -3.489485 2 C s
132 3.207207 6 C s 14 2.958914 1 C s
198 -2.514280 8 N s 244 -2.205413 10 C dyy
241 -2.164435 10 C dxx 246 -2.167170 10 C dzz
Vector 306 Occ=0.000000D+00 E= 8.969201D+00
MO Center= -9.4D-01, 4.1D-01, 7.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.774952 2 C s 68 -6.551109 3 C s
233 -5.677670 10 C s 35 3.811087 2 C s
10 -3.242412 1 C s 64 -3.165285 3 C s
43 -2.624548 2 C s 52 -2.152212 2 C dzz
47 -2.111081 2 C dxx 50 -2.120791 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286931D+01
MO Center= 8.8D-01, 1.3D+00, -3.8D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.493081 4 N s 93 5.895064 4 N s
110 -3.182095 4 N dzz 105 -3.113404 4 N dxx
108 -3.121451 4 N dyy 111 -3.128878 4 N dxx
114 -3.086403 4 N dyy 194 2.966065 8 N s
116 -2.866516 4 N dzz 233 -2.391613 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289684D+01
MO Center= 9.0D-01, -7.4D-01, -3.8D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.693786 8 N s 190 5.904244 8 N s
207 -3.182051 8 N dzz 202 -3.124314 8 N dxx
205 -3.111327 8 N dyy 211 -3.122973 8 N dyy
208 -3.106376 8 N dxx 213 -2.882268 8 N dzz
68 -1.984926 3 C s 101 1.918504 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784577D+01
MO Center= 2.7D+00, 1.6D-01, -2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.635612 7 O s 161 7.300186 7 O s
173 -3.235187 7 O dxx 176 -3.220391 7 O dyy
178 -3.232615 7 O dzz 182 -2.820794 7 O dyy
184 -2.785699 7 O dzz 179 -2.681481 7 O dxx
43 2.595051 2 C s 137 -2.263431 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789295D+01
MO Center= -8.1D-01, -2.0D+00, 1.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.198397 11 O s 258 7.191046 11 O s
273 -3.242106 11 O dyy 270 -3.225758 11 O dxx
275 -3.229699 11 O dzz 235 2.872804 10 C py
276 -2.869271 11 O dxx 281 -2.869496 11 O dzz
279 -2.757377 11 O dyy 39 -2.609000 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546598D+01
MO Center= -9.2D-01, 5.6D-01, 7.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.871405 2 C s 14 6.701627 1 C s
68 5.357060 3 C s 39 4.973585 2 C s
35 4.679732 2 C s 136 3.809260 6 C s
237 3.604152 10 C s 64 3.560890 3 C s
31 -3.360704 2 C s 233 3.375823 10 C s
Vector 312 Occ=0.000000D+00 E= 3.563958D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.724317 1 C s 6 5.417135 1 C s
39 -4.944952 2 C s 2 -4.233245 1 C s
136 -4.053366 6 C s 14 2.926951 1 C s
27 -2.828243 1 C dyy 29 -2.632654 1 C dzz
21 -2.598951 1 C dyy 23 -2.611299 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598389D+01
MO Center= -4.7D-01, 1.5D-01, 4.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.175087 10 C s 68 -4.741064 3 C s
229 3.817111 10 C s 43 -3.611244 2 C s
14 3.565388 1 C s 64 -3.495141 3 C s
225 -3.164093 10 C s 136 3.108441 6 C s
60 2.985248 3 C s 198 -2.638166 8 N s
Vector 314 Occ=0.000000D+00 E= 3.599863D+01
MO Center= 6.8D-01, -3.4D-02, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.426941 6 C s 233 -4.266193 10 C s
132 3.994266 6 C s 43 -3.914235 2 C s
128 -3.677900 6 C s 150 -2.976187 6 C dxx
153 -2.896447 6 C dyy 155 -2.738507 6 C dzz
229 -2.528932 10 C s 149 -2.341826 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.638023D+01
MO Center= -3.3D-01, 2.7D-01, 3.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.631835 2 C s 233 -6.544334 10 C s
68 -5.685274 3 C s 136 -5.003347 6 C s
35 3.699827 2 C s 31 -2.860336 2 C s
43 -2.790928 2 C s 64 -2.635535 3 C s
132 -2.540952 6 C s 14 2.274975 1 C s
Vector 316 Occ=0.000000D+00 E= 5.150980D+01
MO Center= 8.9D-01, 5.1D-01, -3.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.087349 4 N s 194 6.970289 8 N s
89 -3.524834 4 N s 93 3.271299 4 N s
136 -3.142456 6 C s 68 -3.084161 3 C s
111 -2.962561 4 N dxx 114 -2.897128 4 N dyy
186 -2.851920 8 N s 233 -2.774887 10 C s
Vector 317 Occ=0.000000D+00 E= 5.197816D+01
MO Center= 8.9D-01, 2.9D-02, -3.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.111230 8 N s 97 -5.288939 4 N s
186 -3.556380 8 N s 190 3.566599 8 N s
93 -3.186507 4 N s 89 2.880590 4 N s
101 2.832446 4 N s 208 -2.824221 8 N dxx
198 -2.766852 8 N s 211 -2.778359 8 N dyy
Vector 318 Occ=0.000000D+00 E= 6.759001D+01
MO Center= 2.7D+00, 1.8D-01, -2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.801295 7 O s 161 5.010052 7 O s
157 -4.266700 7 O s 43 2.927556 2 C s
156 2.652746 7 O s 182 -2.605523 7 O dyy
184 -2.573171 7 O dzz 137 -2.518614 6 C px
179 -2.506474 7 O dxx 194 -2.357707 8 N s
Vector 319 Occ=0.000000D+00 E= 6.780581D+01
MO Center= -8.3D-01, -2.0D+00, 1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.462664 11 O s 258 4.922705 11 O s
254 -4.283643 11 O s 235 3.213055 10 C py
39 -3.017241 2 C s 276 -2.680161 11 O dxx
281 -2.674602 11 O dzz 253 2.656603 11 O s
279 -2.595000 11 O dyy 273 -2.352388 11 O dyy
center of mass
--------------
x = 0.11975643 y = -0.05641404 z = -0.00873057
moments of inertia (a.u.)
------------------
601.717504095523 -150.780716863484 84.013714259196
-150.780716863484 1252.679516544725 3.420856503634
84.013714259196 3.420856503634 1831.520412018776
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.705245 -0.646122 -0.646122 0.586998
1 0 1 0 1.604066 0.921926 0.921926 -0.239786
1 0 0 1 0.084812 0.069064 0.069064 -0.053315
2 2 0 0 -45.720385 -363.480887 -363.480887 681.241388
2 1 1 0 -4.214811 -36.433655 -36.433655 68.652499
2 1 0 1 0.505653 23.170210 23.170210 -45.834767
2 0 2 0 -36.793831 -179.950489 -179.950489 323.107146
2 0 1 1 0.225254 0.643684 0.643684 -1.062115
2 0 0 2 -39.180019 -23.936647 -23.936647 8.693275
Line search:
step= 1.00 grad=-3.1D-04 hess= 1.2D-04 energy= -454.294835 mode=downhill
new step= 1.24 predicted energy= -454.294842
--------
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 -2.70763996 0.22749653 0.17954567
2 C 6.0000 -1.21438178 0.26947215 0.09173311
3 C 6.0000 -0.49613887 1.40617839 0.05805095
4 N 7.0000 0.87904995 1.41946404 -0.03810789
5 H 1.0000 1.38850416 2.28854507 -0.07943851
6 C 6.0000 1.65463698 0.27596186 -0.10931249
7 O 8.0000 2.86148329 0.29505545 -0.21893273
8 N 7.0000 0.90419568 -0.88542893 -0.03998106
9 H 1.0000 1.42829901 -1.74652938 -0.09360002
10 C 6.0000 -0.49151312 -1.00580957 0.02737394
11 O 8.0000 -1.01324282 -2.10550800 0.03175492
12 H 1.0000 -3.12190946 1.23265682 0.24872245
13 H 1.0000 -3.03065487 -0.34186561 1.05083937
14 H 1.0000 -3.13507817 -0.26274378 -0.69533050
15 H 1.0000 -0.95758911 2.38215768 0.10008189
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.5524241240
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.5858041015 -0.2898038153 -0.0537124572
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52451E-06
Largest S eigenvalue : 8.12300E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.12D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 3022.8
Time prior to 1st pass: 3022.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948348486 -8.94D+02 2.92D-05 5.74D-05 3104.8
d= 0,ls=0.0,diis 2 -454.2948422385 -7.39D-06 8.73D-06 3.93D-06 3186.7
d= 0,ls=0.0,diis 3 -454.2948414711 7.67D-07 5.56D-06 1.11D-05 3268.7
Total DFT energy = -454.294841471087
One electron energy = -1488.398424790761
Coulomb energy = 655.037185384701
Exchange-Corr. energy = -60.486026188979
Nuclear repulsion energy = 439.552424123952
Numeric. integr. density = 65.999949818232
Total iterative time = 245.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911837D+01
MO Center= 2.9D+00, 3.0D-01, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552681 7 O s 157 0.463297 7 O s
165 0.044199 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911549D+01
MO Center= -1.0D+00, -2.1D+00, 3.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463258 11 O s
262 0.047096 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439532D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457126 4 N s
97 0.058422 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438057D+01
MO Center= 9.0D-01, -8.9D-01, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457108 8 N s
194 0.066318 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033517D+01
MO Center= 1.7D+00, 2.8D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565323 6 C s 128 0.452884 6 C s
136 0.076020 6 C s 132 0.026754 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030194D+01
MO Center= -4.9D-01, -1.0D+00, 2.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565297 10 C s 225 0.452871 10 C s
233 0.063118 10 C s 229 0.029089 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025819D+01
MO Center= -5.0D-01, 1.4D+00, 5.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565192 3 C s 60 0.452710 3 C s
68 0.056762 3 C s 64 0.032969 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020960D+01
MO Center= -1.2D+00, 2.7D-01, 9.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565163 2 C s 31 0.452628 2 C s
39 0.057497 2 C s 43 -0.051818 2 C s
14 0.046879 1 C s 35 0.033872 2 C s
Vector 9 Occ=2.000000D+00 E=-1.018582D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565210 1 C s 2 0.452812 1 C s
10 0.057031 1 C s 6 0.037672 1 C s
14 0.034825 1 C s 43 -0.034837 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091848D+00
MO Center= 1.6D+00, 1.1D-01, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.336168 7 O s 132 0.247516 6 C s
165 0.223038 7 O s 190 0.193486 8 N s
93 0.185601 4 N s 258 0.125241 11 O s
157 -0.116126 7 O s 136 0.112232 6 C s
128 -0.107758 6 C s 229 0.103534 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059576D+00
MO Center= -2.6D-01, -1.4D+00, -5.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.410686 11 O s 262 0.299018 11 O s
229 0.214079 10 C s 161 -0.182369 7 O s
165 -0.144841 7 O s 254 -0.142256 11 O s
233 0.107246 10 C s 225 -0.097056 10 C s
190 0.092503 8 N s 253 -0.092370 11 O s
Vector 12 Occ=2.000000D+00 E=-9.922680D-01
MO Center= 1.0D+00, 7.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.367523 4 N s 161 -0.278325 7 O s
165 -0.193741 7 O s 64 0.162804 3 C s
97 0.150130 4 N s 89 -0.123700 4 N s
190 0.122964 8 N s 258 -0.123081 11 O s
133 -0.120922 6 C px 129 -0.097406 6 C px
Vector 13 Occ=2.000000D+00 E=-9.398335D-01
MO Center= 7.3D-01, -3.7D-01, -4.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420295 8 N s 93 -0.226566 4 N s
194 0.196178 8 N s 258 -0.176613 11 O s
186 -0.143750 8 N s 97 -0.124336 4 N s
262 -0.116909 11 O s 134 -0.095033 6 C py
185 -0.094256 8 N s 230 0.087335 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306195D-01
MO Center= -9.4D-01, 4.8D-01, 7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335311 2 C s 64 0.227348 3 C s
6 0.196037 1 C s 14 0.139461 1 C s
93 -0.139403 4 N s 39 0.137195 2 C s
43 -0.130092 2 C s 31 -0.127733 2 C s
229 0.104441 10 C s 30 -0.086076 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276412D-01
MO Center= -1.0D+00, 6.1D-01, 7.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309785 1 C s 64 -0.264337 3 C s
132 0.161684 6 C s 94 0.140641 4 N px
10 0.119223 1 C s 2 -0.114340 1 C s
161 -0.100748 7 O s 68 -0.099679 3 C s
36 -0.094870 2 C px 90 0.094881 4 N px
Vector 16 Occ=2.000000D+00 E=-6.910673D-01
MO Center= -3.3D-01, 1.5D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.210572 10 C s 6 0.201612 1 C s
35 -0.121202 2 C s 64 0.113300 3 C s
95 0.113303 4 N py 190 0.112705 8 N s
191 0.112158 8 N px 215 0.110348 9 H s
231 -0.099253 10 C py 132 -0.093348 6 C s
Vector 17 Occ=2.000000D+00 E=-6.752518D-01
MO Center= 5.9D-01, 3.6D-03, -2.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.235445 6 C s 229 -0.213359 10 C s
191 0.168280 8 N px 258 0.146171 11 O s
192 0.142125 8 N py 95 -0.135841 4 N py
64 0.127661 3 C s 262 0.126708 11 O s
118 -0.122831 5 H s 187 0.111443 8 N px
Vector 18 Occ=2.000000D+00 E=-5.840130D-01
MO Center= -1.0D-01, 6.8D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.219789 4 N px 35 0.196316 2 C s
65 -0.189380 3 C px 90 0.148783 4 N px
6 -0.135539 1 C s 61 -0.133146 3 C px
118 0.121313 5 H s 98 0.102545 4 N px
215 0.099883 9 H s 191 0.096007 8 N px
Vector 19 Occ=2.000000D+00 E=-5.772721D-01
MO Center= -3.9D-02, 1.3D-01, 9.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.166557 10 C px 95 -0.164403 4 N py
134 0.163722 6 C py 37 0.157269 2 C py
191 -0.146572 8 N px 91 -0.112681 4 N py
130 0.112850 6 C py 226 0.113214 10 C px
64 0.110749 3 C s 33 0.107859 2 C py
Vector 20 Occ=2.000000D+00 E=-5.333286D-01
MO Center= 4.0D-01, 3.6D-01, -7.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.214997 8 N py 215 -0.175274 9 H s
66 0.149776 3 C py 188 0.147381 8 N py
313 0.137347 15 H s 214 -0.128733 9 H s
95 0.124857 4 N py 65 -0.110562 3 C px
312 0.109916 15 H s 118 0.108900 5 H s
Vector 21 Occ=2.000000D+00 E=-4.946730D-01
MO Center= 7.4D-01, 1.2D-01, -4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198437 6 C pz 96 0.173462 4 N pz
193 0.172930 8 N pz 197 0.141189 8 N pz
100 0.140174 4 N pz 131 0.131848 6 C pz
232 0.126106 10 C pz 164 0.124087 7 O pz
92 0.113942 4 N pz 189 0.113632 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854872D-01
MO Center= -8.6D-02, 1.1D-01, 3.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179204 11 O s 262 -0.178627 11 O s
66 0.171252 3 C py 260 0.165379 11 O py
229 0.146547 10 C s 313 0.138761 15 H s
62 0.125494 3 C py 165 -0.125352 7 O s
95 -0.119546 4 N py 132 0.120134 6 C s
Vector 23 Occ=2.000000D+00 E=-4.552410D-01
MO Center= 1.9D+00, 4.0D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.298955 7 O px 165 0.291714 7 O s
161 0.227204 7 O s 158 0.214935 7 O px
133 -0.205512 6 C px 166 0.194559 7 O px
129 -0.140701 6 C px 14 0.135559 1 C s
132 -0.129894 6 C s 43 -0.116513 2 C s
Vector 24 Occ=2.000000D+00 E=-4.413642D-01
MO Center= -1.1D+00, -1.0D+00, 8.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.242531 11 O s 260 0.232399 11 O py
231 -0.179552 10 C py 258 -0.173310 11 O s
256 0.166503 11 O py 264 0.150064 11 O py
259 0.145442 11 O px 8 0.128736 1 C py
227 -0.121887 10 C py 255 0.103536 11 O px
Vector 25 Occ=2.000000D+00 E=-4.389029D-01
MO Center= -1.4D+00, -5.8D-02, 4.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218316 1 C pz 303 -0.159690 14 H s
5 0.155971 1 C pz 293 0.138398 13 H s
13 0.137337 1 C pz 135 -0.127276 6 C pz
38 0.117740 2 C pz 164 -0.116104 7 O pz
302 -0.113024 14 H s 232 0.101566 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180850D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248552 1 C px 36 -0.239708 2 C px
3 0.171059 1 C px 32 -0.162656 2 C px
40 -0.139755 2 C px 11 0.137818 1 C px
35 0.108611 2 C s 94 -0.102603 4 N px
230 0.093021 10 C px 43 0.092315 2 C s
Vector 27 Occ=2.000000D+00 E=-4.103013D-01
MO Center= -7.2D-01, -6.2D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.213425 11 O pz 232 0.202041 10 C pz
265 0.177654 11 O pz 96 -0.145837 4 N pz
257 0.145455 11 O pz 9 -0.141721 1 C pz
193 0.138018 8 N pz 228 0.135613 10 C pz
236 0.122798 10 C pz 100 -0.117915 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.006006D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245288 1 C py 283 0.218987 12 H s
4 0.176315 1 C py 282 0.155356 12 H s
12 0.151590 1 C py 231 0.131321 10 C py
284 0.122743 12 H s 293 -0.107978 13 H s
37 -0.107277 2 C py 259 -0.106667 11 O px
Vector 29 Occ=2.000000D+00 E=-3.717695D-01
MO Center= 4.6D-01, 6.8D-01, -2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209675 4 N pz 164 -0.202175 7 O pz
67 0.195066 3 C pz 100 0.180807 4 N pz
168 -0.169577 7 O pz 71 0.139128 3 C pz
92 0.137913 4 N pz 160 -0.137946 7 O pz
63 0.129373 3 C pz 135 -0.117932 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.097028D-01
MO Center= 1.9D+00, -4.4D-02, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.360178 7 O py 167 0.322893 7 O py
159 0.250179 7 O py 151 0.149018 6 C dxy
190 0.128815 8 N s 259 -0.127487 11 O px
263 -0.113553 11 O px 260 0.104309 11 O py
255 -0.088964 11 O px 264 0.088968 11 O py
Vector 31 Occ=2.000000D+00 E=-3.008114D-01
MO Center= 7.9D-01, -9.2D-01, -5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.303550 8 N pz 197 0.280032 8 N pz
261 -0.239505 11 O pz 164 -0.211879 7 O pz
265 -0.209786 11 O pz 189 0.200438 8 N pz
168 -0.184318 7 O pz 257 -0.163600 11 O pz
160 -0.144894 7 O pz 201 0.074928 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.808489D-01
MO Center= -2.3D-01, -1.4D+00, -9.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.328332 11 O px 263 0.306516 11 O px
255 0.228727 11 O px 163 0.179287 7 O py
167 0.168142 7 O py 260 -0.155439 11 O py
264 -0.144419 11 O py 191 0.127885 8 N px
159 0.124025 7 O py 256 -0.107517 11 O py
Vector 33 Occ=2.000000D+00 E=-2.560679D-01
MO Center= -2.1D-01, 4.7D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243305 2 C pz 96 -0.227056 4 N pz
100 -0.228079 4 N pz 42 0.207877 2 C pz
71 0.163977 3 C pz 34 0.160388 2 C pz
67 0.161011 3 C pz 164 0.159056 7 O pz
92 -0.150831 4 N pz 168 0.146373 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.671005D-02
MO Center= -5.0D-01, 2.3D-01, 4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.586977 2 C pz 75 -0.551568 3 C pz
71 -0.407289 3 C pz 236 0.281879 10 C pz
67 -0.263882 3 C pz 42 0.243981 2 C pz
104 0.220861 4 N pz 232 0.208293 10 C pz
17 -0.195188 1 C pz 265 -0.186673 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.479879D-02
MO Center= 1.2D-02, 2.9D+00, 2.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -2.379343 15 H s 14 2.352872 1 C s
237 1.641624 10 C s 74 1.510683 3 C py
43 -1.336895 2 C s 120 -1.062605 5 H s
44 0.952257 2 C px 72 0.616029 3 C s
239 0.600737 10 C py 73 -0.535171 3 C px
Vector 36 Occ=0.000000D+00 E=-5.712175D-03
MO Center= 8.8D-01, 2.2D-02, -7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.629112 2 C pz 139 0.531255 6 C pz
14 -0.360902 1 C s 135 0.332578 6 C pz
75 -0.329051 3 C pz 240 -0.320352 10 C pz
43 0.312608 2 C s 236 -0.304552 10 C pz
168 -0.250976 7 O pz 131 0.219401 6 C pz
Vector 37 Occ=0.000000D+00 E=-3.238523D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.649910 1 C s 43 -4.920083 2 C s
237 2.739500 10 C s 285 -1.593180 12 H s
295 -1.214994 13 H s 305 -1.216246 14 H s
120 1.155482 5 H s 72 -1.045869 3 C s
239 0.913740 10 C py 10 0.808353 1 C s
Vector 38 Occ=0.000000D+00 E= 4.542547D-03
MO Center= 5.9D-01, -7.3D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.869577 2 C s 217 -1.643544 9 H s
315 1.643564 15 H s 101 1.479169 4 N s
14 -1.366155 1 C s 140 -1.358087 6 C s
44 -1.332647 2 C px 237 -1.142371 10 C s
285 1.096033 12 H s 238 0.849352 10 C px
Vector 39 Occ=0.000000D+00 E= 2.563262D-02
MO Center= -3.3D-01, 3.4D-01, -9.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.847103 1 C s 43 -3.741690 2 C s
315 3.272246 15 H s 217 1.971917 9 H s
120 -1.885362 5 H s 72 -1.709929 3 C s
305 -1.689051 14 H s 74 -1.620166 3 C py
295 -1.288816 13 H s 198 1.164393 8 N s
Vector 40 Occ=0.000000D+00 E= 2.832642D-02
MO Center= -1.6D+00, 2.6D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.044541 13 H s 305 -1.849125 14 H s
75 1.127760 3 C pz 46 -0.974063 2 C pz
43 0.593605 2 C s 143 0.545431 6 C pz
240 0.538659 10 C pz 315 -0.469101 15 H s
14 -0.465700 1 C s 104 -0.425776 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.742351D-02
MO Center= -1.2D+00, 7.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.990214 1 C s 43 -10.010767 2 C s
237 5.103406 10 C s 44 3.172196 2 C px
285 -3.113400 12 H s 315 3.123694 15 H s
15 2.474865 1 C px 45 2.284349 2 C py
72 -2.099806 3 C s 101 -2.053653 4 N s
Vector 42 Occ=0.000000D+00 E= 4.657532D-02
MO Center= -7.2D-01, 3.5D-01, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.430947 1 C s 285 4.061519 12 H s
43 -4.006990 2 C s 237 3.239078 10 C s
315 -2.416847 15 H s 44 2.326977 2 C px
198 -1.840005 8 N s 15 1.789708 1 C px
295 -1.751227 13 H s 239 1.456594 10 C py
Vector 43 Occ=0.000000D+00 E= 5.324394D-02
MO Center= -1.2D+00, 1.8D-01, -7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.262822 14 H s 295 3.062675 13 H s
17 -1.736121 1 C pz 46 1.728514 2 C pz
75 -1.314017 3 C pz 240 -1.006098 10 C pz
143 -0.997829 6 C pz 201 0.580606 8 N pz
14 0.520886 1 C s 104 0.400058 4 N pz
Vector 44 Occ=0.000000D+00 E= 6.808741D-02
MO Center= -4.7D-01, 2.9D-01, -9.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.548326 1 C pz 295 -1.381291 13 H s
75 1.284091 3 C pz 305 1.112953 14 H s
143 -0.958504 6 C pz 240 -0.828706 10 C pz
46 -0.823910 2 C pz 43 0.639082 2 C s
294 -0.365807 13 H s 239 -0.360417 10 C py
Vector 45 Occ=0.000000D+00 E= 7.210359D-02
MO Center= 5.1D-01, 3.1D-01, 1.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.817587 15 H s 43 -5.208919 2 C s
285 -4.138604 12 H s 74 -3.168665 3 C py
72 -3.143382 3 C s 101 2.800319 4 N s
141 2.747389 6 C px 14 2.219790 1 C s
44 1.548089 2 C px 198 1.551780 8 N s
Vector 46 Occ=0.000000D+00 E= 7.389571D-02
MO Center= -6.1D-01, 7.7D-01, 6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.017976 2 C s 14 -17.993974 1 C s
237 -8.758450 10 C s 44 -8.229770 2 C px
72 6.118543 3 C s 15 -4.834431 1 C px
45 -3.163415 2 C py 73 3.119750 3 C px
101 -3.107159 4 N s 140 2.913289 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233455D-02
MO Center= -1.1D+00, 9.2D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.664055 1 C s 43 -15.669881 2 C s
237 9.132347 10 C s 44 7.622917 2 C px
315 -7.526687 15 H s 74 7.105354 3 C py
15 5.510659 1 C px 239 5.245772 10 C py
140 -5.193991 6 C s 45 2.278617 2 C py
Vector 48 Occ=0.000000D+00 E= 9.311802D-02
MO Center= -5.5D-01, 1.8D+00, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.851869 6 C s 315 -4.824995 15 H s
74 4.478058 3 C py 73 -2.945653 3 C px
120 -2.820060 5 H s 101 -2.428330 4 N s
72 2.249487 3 C s 238 -1.914092 10 C px
237 1.825468 10 C s 44 1.657933 2 C px
Vector 49 Occ=0.000000D+00 E= 9.824524D-02
MO Center= -7.8D-01, 2.8D-01, 1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.887746 1 C pz 46 -1.065768 2 C pz
294 -1.030500 13 H s 295 -0.987040 13 H s
304 0.960079 14 H s 140 0.715972 6 C s
73 -0.685466 3 C px 305 0.647620 14 H s
43 -0.485183 2 C s 236 -0.445003 10 C pz
Vector 50 Occ=0.000000D+00 E= 1.086060D-01
MO Center= 2.6D-02, -3.9D-01, -7.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.779089 8 N s 73 6.941796 3 C px
101 -6.963514 4 N s 43 5.647302 2 C s
14 -5.413543 1 C s 140 -5.164691 6 C s
237 -5.135736 10 C s 120 -4.115992 5 H s
45 3.981984 2 C py 217 3.115693 9 H s
Vector 51 Occ=0.000000D+00 E= 1.126411D-01
MO Center= 8.0D-02, -5.1D-01, 1.6D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.810860 14 H s 295 -2.707278 13 H s
240 2.649275 10 C pz 143 -1.675139 6 C pz
17 1.657598 1 C pz 46 -1.551880 2 C pz
75 0.948136 3 C pz 14 -0.768657 1 C s
43 0.742620 2 C s 238 0.691345 10 C px
Vector 52 Occ=0.000000D+00 E= 1.141852D-01
MO Center= -1.8D+00, 2.0D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.706991 1 C s 43 -9.143678 2 C s
238 -6.306619 10 C px 285 -3.994236 12 H s
237 3.880797 10 C s 217 3.792428 9 H s
198 3.737402 8 N s 45 3.586784 2 C py
295 -2.625594 13 H s 305 -2.448815 14 H s
Vector 53 Occ=0.000000D+00 E= 1.199116D-01
MO Center= 2.7D-01, 3.3D-01, 4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.237460 1 C s 140 -7.457711 6 C s
73 6.171157 3 C px 237 4.721799 10 C s
141 4.288636 6 C px 142 -4.218989 6 C py
74 3.396080 3 C py 72 2.832142 3 C s
315 -2.658014 15 H s 266 -2.175053 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222757D-01
MO Center= -1.1D+00, 5.6D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.525258 1 C pz 295 -4.402879 13 H s
305 4.019067 14 H s 43 -3.887146 2 C s
14 2.151918 1 C s 46 -1.488869 2 C pz
45 1.479326 2 C py 44 1.351936 2 C px
238 -1.344405 10 C px 143 1.154674 6 C pz
Vector 55 Occ=0.000000D+00 E= 1.268065D-01
MO Center= -3.2D-01, -3.8D-01, 6.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.168038 2 C s 14 -13.461671 1 C s
238 9.438030 10 C px 45 -9.214065 2 C py
44 -7.472825 2 C px 142 5.354658 6 C py
72 4.627083 3 C s 15 -4.213474 1 C px
285 -3.751014 12 H s 237 -3.392783 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335713D-01
MO Center= 9.4D-02, -1.6D-01, -3.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.477362 1 C s 140 -7.595652 6 C s
315 4.567526 15 H s 73 4.307224 3 C px
141 4.291316 6 C px 237 4.188458 10 C s
120 -3.552908 5 H s 238 3.259090 10 C px
16 -3.204347 1 C py 43 -2.994481 2 C s
Vector 57 Occ=0.000000D+00 E= 1.416237D-01
MO Center= 9.5D-02, 8.2D-01, -3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.744133 2 C s 14 -10.778094 1 C s
315 -8.756866 15 H s 72 8.707953 3 C s
74 5.436120 3 C py 103 -5.276000 4 N py
217 -4.165195 9 H s 68 -3.899030 3 C s
142 -3.594894 6 C py 285 3.568968 12 H s
Vector 58 Occ=0.000000D+00 E= 1.441737D-01
MO Center= -9.7D-01, -2.7D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.676729 2 C pz 240 -3.526591 10 C pz
75 -3.199092 3 C pz 17 -2.477612 1 C pz
43 -1.573778 2 C s 14 1.329755 1 C s
315 1.193169 15 H s 74 -0.866182 3 C py
44 0.859198 2 C px 72 -0.803391 3 C s
Vector 59 Occ=0.000000D+00 E= 1.534655D-01
MO Center= -1.4D+00, 3.9D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.063409 2 C s 14 11.344033 1 C s
140 7.827665 6 C s 285 -6.625289 12 H s
16 4.745155 1 C py 73 4.666923 3 C px
72 -4.397292 3 C s 315 3.884361 15 H s
101 -3.088132 4 N s 237 2.805330 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616192D-01
MO Center= -9.4D-01, 7.8D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.168549 2 C s 285 -7.007705 12 H s
315 6.509787 15 H s 74 -6.374513 3 C py
14 -5.832085 1 C s 140 -5.440876 6 C s
15 -4.907865 1 C px 142 -4.117151 6 C py
101 3.842830 4 N s 102 3.556308 4 N px
Vector 61 Occ=0.000000D+00 E= 1.727313D-01
MO Center= -8.5D-01, -1.8D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.100841 2 C s 14 -19.811684 1 C s
44 -10.324200 2 C px 237 -9.905510 10 C s
239 -6.217786 10 C py 15 -5.387570 1 C px
140 5.269165 6 C s 72 5.153954 3 C s
142 -5.011898 6 C py 74 -3.761212 3 C py
Vector 62 Occ=0.000000D+00 E= 1.739799D-01
MO Center= -1.3D+00, 9.0D-02, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.713168 2 C s 14 -9.105175 1 C s
44 -5.239329 2 C px 305 -5.110067 14 H s
237 -4.703169 10 C s 295 4.262524 13 H s
17 -3.610458 1 C pz 239 -3.045999 10 C py
15 -2.533362 1 C px 72 2.469235 3 C s
Vector 63 Occ=0.000000D+00 E= 1.810168D-01
MO Center= -5.1D-01, -1.3D-01, -5.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.849267 1 C s 43 -11.992075 2 C s
238 8.668478 10 C px 45 7.337331 2 C py
198 -6.912790 8 N s 15 6.433700 1 C px
16 -5.798118 1 C py 237 5.623515 10 C s
285 5.021010 12 H s 142 -3.544537 6 C py
Vector 64 Occ=0.000000D+00 E= 1.953814D-01
MO Center= -5.5D-01, 3.4D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.831931 2 C s 14 35.840191 1 C s
44 20.080547 2 C px 237 19.224693 10 C s
15 7.922203 1 C px 238 -6.708962 10 C px
45 6.662392 2 C py 72 -6.331030 3 C s
239 6.246686 10 C py 101 -4.721571 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979207D-01
MO Center= 4.4D-01, 4.1D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.394159 4 N s 14 -8.814619 1 C s
43 7.434543 2 C s 198 7.098078 8 N s
140 -6.701284 6 C s 136 -5.089371 6 C s
73 -4.712296 3 C px 74 4.428021 3 C py
315 -4.107246 15 H s 237 -3.733426 10 C s
Vector 66 Occ=0.000000D+00 E= 2.005269D-01
MO Center= -1.1D+00, 1.6D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.259176 1 C s 43 -6.243174 2 C s
44 3.933985 2 C px 237 3.592945 10 C s
101 -2.326906 4 N s 294 -2.179331 13 H s
304 2.167881 14 H s 75 -2.061838 3 C pz
240 1.735522 10 C pz 104 1.527509 4 N pz
Vector 67 Occ=0.000000D+00 E= 2.054280D-01
MO Center= -1.4D+00, 1.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 68.226904 1 C s 43 -67.852723 2 C s
237 33.222721 10 C s 44 29.195260 2 C px
15 15.239393 1 C px 72 -14.129135 3 C s
45 13.886617 2 C py 140 -12.989584 6 C s
239 5.612468 10 C py 199 5.418585 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117406D-01
MO Center= 3.6D-02, 2.9D-01, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 14.488264 6 C s 238 -11.234391 10 C px
73 -9.452747 3 C px 14 -8.159066 1 C s
72 -7.749338 3 C s 43 -7.310886 2 C s
74 -5.772332 3 C py 102 -5.539724 4 N px
198 5.393171 8 N s 285 -5.354449 12 H s
Vector 69 Occ=0.000000D+00 E= 2.128749D-01
MO Center= 7.8D-01, -9.9D-02, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.372524 1 C s 43 -7.493886 2 C s
237 5.644235 10 C s 140 -4.923843 6 C s
44 3.835235 2 C px 15 3.326273 1 C px
201 -2.984044 8 N pz 46 -2.684787 2 C pz
73 2.592587 3 C px 238 2.598436 10 C px
Vector 70 Occ=0.000000D+00 E= 2.346020D-01
MO Center= 5.0D-02, 7.5D-01, 7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.305310 1 C s 43 -20.084837 2 C s
140 -17.194606 6 C s 73 8.373706 3 C px
45 6.690360 2 C py 15 6.519551 1 C px
44 6.524382 2 C px 72 -6.205608 3 C s
198 6.168700 8 N s 141 5.811942 6 C px
Vector 71 Occ=0.000000D+00 E= 2.409439D-01
MO Center= 6.6D-02, 1.2D-01, 1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.191163 1 C s 101 -9.289275 4 N s
73 6.695876 3 C px 43 -5.991377 2 C s
74 -5.235597 3 C py 45 5.176924 2 C py
315 4.799626 15 H s 136 3.673223 6 C s
140 -2.183868 6 C s 314 1.984577 15 H s
Vector 72 Occ=0.000000D+00 E= 2.437532D-01
MO Center= -4.3D-01, -1.3D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.393158 1 C s 43 -21.090177 2 C s
44 7.939937 2 C px 237 7.635186 10 C s
73 7.491104 3 C px 45 7.103930 2 C py
200 -6.493961 8 N py 140 -6.428235 6 C s
238 -6.411194 10 C px 15 6.146577 1 C px
Vector 73 Occ=0.000000D+00 E= 2.610198D-01
MO Center= -5.7D-02, 3.6D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.071981 2 C s 14 -11.799769 1 C s
140 -8.626467 6 C s 238 6.557064 10 C px
198 -6.076899 8 N s 237 -5.443532 10 C s
74 -5.277993 3 C py 285 4.249447 12 H s
44 -4.021810 2 C px 102 3.822992 4 N px
Vector 74 Occ=0.000000D+00 E= 2.630749D-01
MO Center= 1.5D+00, -3.9D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.849888 2 C s 14 -5.634041 1 C s
44 -2.952961 2 C px 237 -2.607030 10 C s
46 -2.114479 2 C pz 240 1.908142 10 C pz
172 -1.890076 7 O pz 143 1.849331 6 C pz
45 -1.701098 2 C py 72 1.571700 3 C s
Vector 75 Occ=0.000000D+00 E= 2.715411D-01
MO Center= 6.7D-01, -2.4D-01, -7.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.254939 2 C s 14 -14.557920 1 C s
44 -11.910884 2 C px 198 9.703305 8 N s
237 -9.559119 10 C s 238 6.925443 10 C px
45 -6.415052 2 C py 101 -6.242960 4 N s
140 -5.793081 6 C s 73 5.189094 3 C px
Vector 76 Occ=0.000000D+00 E= 2.869809D-01
MO Center= 8.6D-01, 7.0D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.201788 4 N s 198 -9.921029 8 N s
238 6.906075 10 C px 74 -6.228518 3 C py
72 -6.054870 3 C s 73 -5.268051 3 C px
315 5.258665 15 H s 43 -4.467816 2 C s
103 3.684492 4 N py 102 -3.557999 4 N px
Vector 77 Occ=0.000000D+00 E= 2.979695D-01
MO Center= 4.8D-01, 8.4D-01, -7.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.564277 8 N s 74 -13.084400 3 C py
315 10.979306 15 H s 14 -9.345150 1 C s
103 8.809721 4 N py 237 -7.796594 10 C s
238 -5.684300 10 C px 119 -4.566905 5 H s
45 4.530051 2 C py 142 4.338190 6 C py
Vector 78 Occ=0.000000D+00 E= 3.028693D-01
MO Center= -4.3D-01, -7.1D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.194470 1 C s 238 9.127154 10 C px
198 -7.102326 8 N s 74 6.069530 3 C py
216 5.635646 9 H s 200 5.261804 8 N py
237 5.019239 10 C s 15 4.894774 1 C px
199 -4.635212 8 N px 140 -4.404879 6 C s
Vector 79 Occ=0.000000D+00 E= 3.042176D-01
MO Center= -2.2D-01, -1.4D+00, -9.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.774919 3 C px 140 -9.512942 6 C s
101 -8.245367 4 N s 45 8.188144 2 C py
14 7.981075 1 C s 239 -6.361932 10 C py
233 -6.325775 10 C s 198 5.962311 8 N s
136 -5.486137 6 C s 141 5.191787 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176788D-01
MO Center= 3.9D-02, -9.2D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.993444 2 C px 101 -4.295806 4 N s
240 -4.290900 10 C pz 10 -3.478115 1 C s
140 -3.276451 6 C s 43 -3.112110 2 C s
46 2.801208 2 C pz 103 -2.353487 4 N py
119 2.316748 5 H s 15 2.302767 1 C px
Vector 81 Occ=0.000000D+00 E= 3.186368D-01
MO Center= -1.2D-01, -2.2D-02, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.540701 2 C px 43 -9.553540 2 C s
14 6.830562 1 C s 101 -6.619130 4 N s
140 -6.169408 6 C s 103 -5.187085 4 N py
10 -5.070721 1 C s 119 4.685401 5 H s
237 4.591510 10 C s 15 4.438655 1 C px
Vector 82 Occ=0.000000D+00 E= 3.282599D-01
MO Center= 1.4D-01, 1.3D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.802029 1 C s 43 -16.268029 2 C s
237 9.205481 10 C s 142 7.807800 6 C py
199 6.471627 8 N px 72 -5.536131 3 C s
102 -5.250342 4 N px 39 -4.347848 2 C s
10 3.879949 1 C s 103 -3.857178 4 N py
Vector 83 Occ=0.000000D+00 E= 3.411472D-01
MO Center= 1.1D+00, -9.3D-02, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.521465 1 C s 140 -25.863827 6 C s
43 -22.780313 2 C s 44 19.451826 2 C px
237 18.863792 10 C s 141 11.084399 6 C px
15 6.593234 1 C px 45 5.780742 2 C py
39 -4.499584 2 C s 199 4.194612 8 N px
Vector 84 Occ=0.000000D+00 E= 3.570031D-01
MO Center= 4.0D-01, -6.2D-03, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.218223 2 C s 14 -14.347062 1 C s
238 11.943917 10 C px 72 7.964415 3 C s
140 -6.528771 6 C s 102 5.767719 4 N px
74 5.481445 3 C py 44 -5.377237 2 C px
169 -5.391485 7 O s 200 5.309390 8 N py
Vector 85 Occ=0.000000D+00 E= 3.642436D-01
MO Center= -5.7D-01, -5.3D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.883459 11 O s 74 7.610566 3 C py
200 -7.278372 8 N py 14 7.175913 1 C s
198 5.607140 8 N s 103 -5.568862 4 N py
216 -5.469593 9 H s 45 -5.347866 2 C py
237 5.093775 10 C s 142 4.850008 6 C py
Vector 86 Occ=0.000000D+00 E= 3.700039D-01
MO Center= 1.4D-01, -3.4D-01, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.755080 2 C s 14 -15.054886 1 C s
103 -9.571060 4 N py 44 -9.209250 2 C px
200 -8.131132 8 N py 237 -8.151630 10 C s
45 -6.604526 2 C py 238 6.402604 10 C px
72 5.951111 3 C s 198 -5.346526 8 N s
Vector 87 Occ=0.000000D+00 E= 3.957264D-01
MO Center= 2.4D-01, -2.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.478873 2 C s 74 -6.906165 3 C py
169 -6.069644 7 O s 73 5.585843 3 C px
44 -5.492326 2 C px 315 5.498038 15 H s
239 -5.109460 10 C py 266 -4.672535 11 O s
198 3.911739 8 N s 39 -3.674881 2 C s
Vector 88 Occ=0.000000D+00 E= 4.198477D-01
MO Center= 3.6D-01, -4.5D-01, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.013943 2 C s 14 35.929371 1 C s
44 17.162957 2 C px 237 16.748280 10 C s
169 10.821762 7 O s 72 -9.786680 3 C s
15 7.848398 1 C px 140 -7.475802 6 C s
45 6.808021 2 C py 266 -6.029030 11 O s
Vector 89 Occ=0.000000D+00 E= 4.240015D-01
MO Center= -2.0D+00, 5.0D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.284330 1 C pz 14 -2.902648 1 C s
305 2.115630 14 H s 295 -1.983595 13 H s
304 1.916736 14 H s 43 1.877464 2 C s
294 -1.830153 13 H s 233 -1.481134 10 C s
140 1.403480 6 C s 237 -1.313488 10 C s
Vector 90 Occ=0.000000D+00 E= 4.474971D-01
MO Center= -7.3D-01, 4.9D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.822115 2 C s 14 -11.362753 1 C s
68 -8.721978 3 C s 233 8.629874 10 C s
72 6.976927 3 C s 101 6.594580 4 N s
44 -5.855070 2 C px 237 -5.373583 10 C s
198 -5.290652 8 N s 39 5.094525 2 C s
Vector 91 Occ=0.000000D+00 E= 4.530174D-01
MO Center= -1.1D+00, -1.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 52.479232 1 C s 43 -46.663492 2 C s
237 23.716920 10 C s 44 19.874828 2 C px
140 -12.033989 6 C s 15 11.109075 1 C px
45 10.920183 2 C py 39 9.486868 2 C s
72 -7.905877 3 C s 68 -7.799320 3 C s
Vector 92 Occ=0.000000D+00 E= 4.604581D-01
MO Center= 3.6D-01, 1.9D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.253940 3 C s 199 7.689407 8 N px
233 7.171025 10 C s 14 5.138246 1 C s
10 -4.682689 1 C s 73 4.247665 3 C px
140 -4.245106 6 C s 102 4.195189 4 N px
266 4.096164 11 O s 119 -3.548086 5 H s
Vector 93 Occ=0.000000D+00 E= 4.721594D-01
MO Center= -8.6D-01, 4.2D-01, 1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.470049 2 C s 14 -6.047723 1 C s
44 -3.793318 2 C px 136 -3.614054 6 C s
68 3.405831 3 C s 237 -3.395152 10 C s
198 2.705593 8 N s 10 -2.275595 1 C s
45 -2.155807 2 C py 17 -1.762848 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.880157D-01
MO Center= -2.0D+00, 6.1D-03, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.469241 1 C s 43 -14.130010 2 C s
238 -6.898451 10 C px 136 -6.304426 6 C s
237 6.213343 10 C s 266 -5.719117 11 O s
44 5.254631 2 C px 233 5.053680 10 C s
16 4.590468 1 C py 285 -4.362562 12 H s
Vector 95 Occ=0.000000D+00 E= 5.065280D-01
MO Center= -6.8D-01, 2.2D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.207113 2 C s 43 5.850536 2 C s
102 3.727568 4 N px 140 -3.590344 6 C s
73 3.509073 3 C px 69 3.488801 3 C px
238 3.472251 10 C px 136 3.330195 6 C s
101 -3.284234 4 N s 41 2.895611 2 C py
Vector 96 Occ=0.000000D+00 E= 5.182548D-01
MO Center= -1.6D+00, 1.7D-01, -2.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.043573 2 C s 14 -5.663782 1 C s
44 -4.343937 2 C px 237 -3.290438 10 C s
46 -2.944618 2 C pz 140 -2.665546 6 C s
136 -2.601836 6 C s 17 2.327115 1 C pz
238 2.296410 10 C px 233 -2.260396 10 C s
Vector 97 Occ=0.000000D+00 E= 5.240187D-01
MO Center= -1.1D+00, 1.2D+00, 2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.197336 2 C s 14 -3.426666 1 C s
44 -1.787464 2 C px 71 1.733458 3 C pz
237 -1.579015 10 C s 304 1.543220 14 H s
294 -1.454798 13 H s 45 -1.183865 2 C py
75 -1.186883 3 C pz 101 1.147560 4 N s
Vector 98 Occ=0.000000D+00 E= 5.309671D-01
MO Center= -5.0D-01, 2.8D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.982639 2 C s 14 -17.651510 1 C s
44 -10.521310 2 C px 136 -8.500963 6 C s
237 -8.288416 10 C s 101 7.334570 4 N s
45 -7.100431 2 C py 68 -6.818092 3 C s
200 6.104505 8 N py 238 5.092431 10 C px
Vector 99 Occ=0.000000D+00 E= 5.364330D-01
MO Center= -5.1D-01, 7.4D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.743813 10 C s 73 -8.840357 3 C px
140 8.394514 6 C s 198 -7.856027 8 N s
101 7.723881 4 N s 136 7.185169 6 C s
68 -6.725434 3 C s 314 -4.670095 15 H s
103 4.615384 4 N py 102 -4.103158 4 N px
Vector 100 Occ=0.000000D+00 E= 5.571447D-01
MO Center= -2.1D+00, 8.0D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.052022 2 C s 14 -19.208743 1 C s
10 -18.983182 1 C s 237 -10.445227 10 C s
44 -8.341965 2 C px 101 -6.426317 4 N s
72 6.332309 3 C s 6 5.895993 1 C s
68 5.238715 3 C s 238 5.005220 10 C px
Vector 101 Occ=0.000000D+00 E= 5.640344D-01
MO Center= -2.2D-01, -1.5D-01, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.902811 2 C s 14 -9.421934 1 C s
101 -9.273053 4 N s 198 -8.057502 8 N s
44 -7.966506 2 C px 238 6.895373 10 C px
68 5.804248 3 C s 233 5.574839 10 C s
72 5.391107 3 C s 119 4.980250 5 H s
Vector 102 Occ=0.000000D+00 E= 5.747305D-01
MO Center= -1.3D+00, -3.5D-01, 9.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.987543 2 C s 14 -2.567743 1 C s
44 -2.527307 2 C px 13 2.485771 1 C pz
101 -2.388973 4 N s 305 -2.277634 14 H s
198 -2.233068 8 N s 294 -2.174787 13 H s
238 1.988762 10 C px 295 1.990331 13 H s
Vector 103 Occ=0.000000D+00 E= 5.854369D-01
MO Center= -1.3D-01, -7.4D-02, -8.7D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.042802 2 C s 14 -4.301043 1 C s
44 -3.327524 2 C px 198 -2.574309 8 N s
39 -2.457496 2 C s 238 2.356008 10 C px
72 2.148472 3 C s 237 -2.133460 10 C s
13 -2.062744 1 C pz 233 2.044868 10 C s
Vector 104 Occ=0.000000D+00 E= 5.918451D-01
MO Center= -1.2D+00, -1.4D-01, 4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.034381 10 C s 198 -7.784285 8 N s
39 -6.633314 2 C s 12 3.312392 1 C py
136 2.978386 6 C s 238 2.944098 10 C px
229 -2.822345 10 C s 194 -2.490851 8 N s
140 2.146359 6 C s 284 -2.081009 12 H s
Vector 105 Occ=0.000000D+00 E= 5.999045D-01
MO Center= -7.8D-01, 1.7D+00, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.970579 3 C s 74 10.535184 3 C py
101 -8.410173 4 N s 237 7.716616 10 C s
14 7.331077 1 C s 140 7.340568 6 C s
43 -6.906121 2 C s 314 -6.879474 15 H s
315 -6.335368 15 H s 136 5.698169 6 C s
Vector 106 Occ=0.000000D+00 E= 6.101393D-01
MO Center= 9.8D-02, 2.7D-01, -6.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.026430 2 C s 136 -4.573451 6 C s
14 -4.093367 1 C s 74 2.668006 3 C py
237 -2.241063 10 C s 103 -2.201306 4 N py
101 2.029707 4 N s 315 -2.020486 15 H s
39 1.924720 2 C s 44 -1.883441 2 C px
Vector 107 Occ=0.000000D+00 E= 6.148992D-01
MO Center= -3.2D-01, 1.1D-01, 9.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.233033 6 C s 14 14.566488 1 C s
43 -14.487610 2 C s 39 -9.333695 2 C s
198 -8.292848 8 N s 237 7.612369 10 C s
10 6.751230 1 C s 45 6.269079 2 C py
101 -5.424590 4 N s 68 4.981683 3 C s
Vector 108 Occ=0.000000D+00 E= 6.232285D-01
MO Center= -8.1D-01, 2.9D-01, -1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.958195 2 C s 14 -3.575891 1 C s
237 -2.009206 10 C s 42 1.897830 2 C pz
46 -1.902610 2 C pz 44 -1.659820 2 C px
199 -1.473305 8 N px 103 -1.400666 4 N py
72 1.358558 3 C s 101 1.338267 4 N s
Vector 109 Occ=0.000000D+00 E= 6.339791D-01
MO Center= 8.3D-01, 4.9D-01, 6.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.186821 2 C s 14 -13.164130 1 C s
136 -8.858040 6 C s 199 -8.032468 8 N px
102 7.367657 4 N px 237 -7.224730 10 C s
44 -6.952162 2 C px 142 -6.861366 6 C py
72 6.797457 3 C s 198 -5.714075 8 N s
Vector 110 Occ=0.000000D+00 E= 6.417345D-01
MO Center= 6.5D-01, 2.6D-01, -6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 18.953708 6 C s 10 -10.064797 1 C s
39 10.011522 2 C s 14 -9.055197 1 C s
140 7.339530 6 C s 169 -5.774640 7 O s
132 -5.485325 6 C s 238 -3.724628 10 C px
304 3.414632 14 H s 294 3.382793 13 H s
Vector 111 Occ=0.000000D+00 E= 6.566515D-01
MO Center= 1.6D-01, 1.0D-01, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.150544 10 C s 43 12.708654 2 C s
68 9.121431 3 C s 101 -7.938495 4 N s
238 7.110639 10 C px 72 4.993684 3 C s
44 -4.485078 2 C px 198 -4.472695 8 N s
229 -4.412206 10 C s 199 4.192752 8 N px
Vector 112 Occ=0.000000D+00 E= 6.691956D-01
MO Center= -5.8D-01, -2.4D-01, 8.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.652907 2 C s 10 9.380982 1 C s
266 -6.489809 11 O s 233 6.262453 10 C s
74 5.839437 3 C py 40 4.596505 2 C px
45 -3.983900 2 C py 68 3.877642 3 C s
234 -3.821885 10 C px 314 -3.589320 15 H s
Vector 113 Occ=0.000000D+00 E= 6.829832D-01
MO Center= -3.5D-01, -3.5D-02, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.037029 10 C s 39 -9.978222 2 C s
200 -6.958447 8 N py 14 6.893307 1 C s
103 -5.988945 4 N py 44 -5.516129 2 C px
119 5.528896 5 H s 216 -5.416115 9 H s
40 -4.812976 2 C px 140 4.487397 6 C s
Vector 114 Occ=0.000000D+00 E= 6.914986D-01
MO Center= 8.1D-02, 7.2D-01, -1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.774404 2 C px 68 -3.912469 3 C s
39 2.723085 2 C s 137 -2.690777 6 C px
304 2.545511 14 H s 238 -2.179462 10 C px
14 -2.156259 1 C s 41 2.117011 2 C py
140 -2.044270 6 C s 101 -2.016541 4 N s
Vector 115 Occ=0.000000D+00 E= 6.971567D-01
MO Center= -2.1D-01, 3.5D-01, 8.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.064507 8 N py 216 7.499467 9 H s
103 6.766228 4 N py 68 6.690625 3 C s
119 -6.176134 5 H s 238 6.194804 10 C px
10 -5.582172 1 C s 233 -5.531145 10 C s
101 5.255315 4 N s 198 -4.960606 8 N s
Vector 116 Occ=0.000000D+00 E= 7.107279D-01
MO Center= 3.0D-01, -5.7D-01, -6.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.258644 8 N s 14 2.400577 1 C s
140 -2.243004 6 C s 46 -1.780411 2 C pz
201 -1.701782 8 N pz 97 -1.589168 4 N s
240 1.486108 10 C pz 68 -1.430879 3 C s
41 1.420371 2 C py 70 1.252048 3 C py
Vector 117 Occ=0.000000D+00 E= 7.126170D-01
MO Center= 3.4D-01, -1.3D-01, -2.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.373398 8 N s 39 8.029119 2 C s
140 -6.062199 6 C s 68 -5.447620 3 C s
101 -5.340785 4 N s 41 5.235519 2 C py
97 -4.553343 4 N s 70 4.512076 3 C py
10 -4.013483 1 C s 138 3.734654 6 C py
Vector 118 Occ=0.000000D+00 E= 7.345651D-01
MO Center= 8.3D-01, 2.5D-01, -4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.160815 1 C s 43 -17.549667 2 C s
140 -13.973702 6 C s 237 12.987784 10 C s
44 11.028376 2 C px 198 -6.941364 8 N s
101 6.562790 4 N s 233 6.392439 10 C s
15 5.258633 1 C px 68 4.771757 3 C s
Vector 119 Occ=0.000000D+00 E= 7.509626D-01
MO Center= 2.8D-02, -4.8D-02, 4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.243095 2 C s 43 13.117189 2 C s
68 -12.933646 3 C s 40 7.372359 2 C px
103 -7.245957 4 N py 198 -7.033116 8 N s
97 6.975442 4 N s 235 -6.579098 10 C py
14 -6.124526 1 C s 72 6.030239 3 C s
Vector 120 Occ=0.000000D+00 E= 7.707302D-01
MO Center= 3.8D-01, 1.2D-02, -7.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.716079 8 N s 68 2.400070 3 C s
101 -2.058571 4 N s 39 -2.034253 2 C s
103 1.550627 4 N py 46 -1.208110 2 C pz
240 1.130381 10 C pz 70 -1.108925 3 C py
201 -1.106364 8 N pz 17 1.059864 1 C pz
Vector 121 Occ=0.000000D+00 E= 7.776942D-01
MO Center= 3.2D-01, 1.2D+00, -9.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.075275 4 N pz 101 -1.551402 4 N s
198 1.153205 8 N s 100 -1.135335 4 N pz
97 1.119648 4 N s 42 1.111014 2 C pz
75 -1.087950 3 C pz 71 -1.022575 3 C pz
143 -0.903049 6 C pz 43 -0.864392 2 C s
Vector 122 Occ=0.000000D+00 E= 7.918668D-01
MO Center= 4.7D-01, 6.4D-01, 9.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.000651 8 N s 101 14.070861 4 N s
68 -9.567613 3 C s 103 -8.528024 4 N py
97 -8.145130 4 N s 233 5.841606 10 C s
45 -5.651387 2 C py 199 5.344353 8 N px
119 5.179062 5 H s 14 5.151353 1 C s
Vector 123 Occ=0.000000D+00 E= 8.099586D-01
MO Center= -3.8D-03, -7.1D-02, -1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.261159 1 C s 43 -9.294509 2 C s
10 -5.940917 1 C s 101 -4.952357 4 N s
39 4.773475 2 C s 44 4.585590 2 C px
237 4.350630 10 C s 40 -3.944090 2 C px
136 -3.494603 6 C s 169 3.476569 7 O s
Vector 124 Occ=0.000000D+00 E= 8.125072D-01
MO Center= -7.1D-02, 2.0D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.967703 1 C s 43 -13.992352 2 C s
39 8.892701 2 C s 10 -7.851223 1 C s
237 7.571236 10 C s 44 7.149795 2 C px
101 -6.053472 4 N s 97 5.387463 4 N s
233 -5.166266 10 C s 140 -4.872104 6 C s
Vector 125 Occ=0.000000D+00 E= 8.331647D-01
MO Center= -1.5D+00, 2.2D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.824164 10 C s 101 2.076359 4 N s
198 -1.875158 8 N s 97 -1.748720 4 N s
200 -1.460713 8 N py 41 1.433982 2 C py
140 1.334079 6 C s 194 1.187312 8 N s
45 -1.108403 2 C py 266 -1.045195 11 O s
Vector 126 Occ=0.000000D+00 E= 8.407910D-01
MO Center= -2.5D-01, 1.1D-01, 2.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.343654 2 C s 233 -10.492498 10 C s
14 6.282703 1 C s 140 -6.153608 6 C s
10 -4.957035 1 C s 97 4.476169 4 N s
73 4.231105 3 C px 169 -3.746700 7 O s
41 -3.673118 2 C py 200 3.644262 8 N py
Vector 127 Occ=0.000000D+00 E= 8.585449D-01
MO Center= -3.0D-01, 6.1D-01, 3.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.833973 1 C s 69 -6.864805 3 C px
39 -6.579876 2 C s 138 5.928684 6 C py
198 5.447833 8 N s 234 5.415306 10 C px
41 -4.930744 2 C py 98 -4.508804 4 N px
40 4.164024 2 C px 43 4.079056 2 C s
Vector 128 Occ=0.000000D+00 E= 8.926305D-01
MO Center= -6.8D-01, 2.1D-01, 9.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.138601 10 C py 262 1.711450 11 O s
43 -1.593168 2 C s 39 -1.566258 2 C s
266 1.491213 11 O s 97 1.466205 4 N s
14 1.362712 1 C s 138 -1.242808 6 C py
10 1.137235 1 C s 237 1.012609 10 C s
Vector 129 Occ=0.000000D+00 E= 9.035593D-01
MO Center= 1.1D-01, -7.4D-02, -9.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.275551 8 N s 10 -8.388911 1 C s
97 -7.790165 4 N s 266 -5.772507 11 O s
262 -5.249244 11 O s 235 -5.127345 10 C py
233 4.805765 10 C s 138 4.424789 6 C py
234 -4.381175 10 C px 39 4.145473 2 C s
Vector 130 Occ=0.000000D+00 E= 9.175314D-01
MO Center= -4.4D-01, -9.9D-02, 3.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.850220 8 N s 14 5.618658 1 C s
138 4.333730 6 C py 237 3.994575 10 C s
43 -3.966096 2 C s 233 -3.711725 10 C s
40 3.594158 2 C px 97 -3.490024 4 N s
234 -3.281136 10 C px 199 3.120171 8 N px
Vector 131 Occ=0.000000D+00 E= 9.464192D-01
MO Center= 8.4D-02, -2.7D-01, -8.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.118232 1 C s 43 -12.977156 2 C s
194 12.286700 8 N s 39 -9.701309 2 C s
234 -8.734934 10 C px 136 -7.612843 6 C s
137 7.503116 6 C px 140 -6.856662 6 C s
10 6.789809 1 C s 44 6.765763 2 C px
Vector 132 Occ=0.000000D+00 E= 9.675485D-01
MO Center= -1.2D+00, 5.2D-01, 9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.896396 2 C pz 71 -1.501290 3 C pz
86 1.298868 3 C dyz 100 1.136990 4 N pz
13 -0.814527 1 C pz 236 -0.804873 10 C pz
233 -0.664509 10 C s 194 0.654456 8 N s
40 0.647605 2 C px 69 -0.620525 3 C px
Vector 133 Occ=0.000000D+00 E= 9.929589D-01
MO Center= -9.9D-02, 2.3D-01, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.997875 8 N pz 14 -1.622658 1 C s
43 1.366818 2 C s 71 1.330335 3 C pz
154 1.293598 6 C dyz 100 -1.082136 4 N pz
194 -1.080129 8 N s 13 0.943729 1 C pz
28 -0.895223 1 C dyz 249 -0.899204 10 C dxz
Vector 134 Occ=0.000000D+00 E= 9.986223D-01
MO Center= -5.9D-01, 7.0D-01, 3.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.969782 3 C s 97 -10.821555 4 N s
40 -9.421763 2 C px 39 -6.727310 2 C s
234 5.614542 10 C px 41 -5.218877 2 C py
70 -5.013330 3 C py 43 4.978358 2 C s
14 -4.074152 1 C s 169 -4.022627 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019699D+00
MO Center= -6.3D-01, 4.0D-01, 3.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.208162 10 C s 10 -8.182726 1 C s
97 -6.816375 4 N s 40 -6.676420 2 C px
136 6.569298 6 C s 69 6.275107 3 C px
41 6.146697 2 C py 68 5.723242 3 C s
235 4.320555 10 C py 102 3.310879 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046577D+00
MO Center= -6.3D-01, 1.1D-01, 9.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.217432 1 C s 40 2.937006 2 C px
233 -2.654608 10 C s 194 1.939562 8 N s
251 -1.673374 10 C dyz 43 -1.542113 2 C s
14 1.339243 1 C s 41 -1.317094 2 C py
68 -1.305907 3 C s 235 -1.274423 10 C py
Vector 137 Occ=0.000000D+00 E= 1.048746D+00
MO Center= -1.2D+00, -1.2D-01, 6.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.825963 2 C px 10 9.139582 1 C s
233 -7.800272 10 C s 194 6.490529 8 N s
68 -6.101887 3 C s 235 -5.041000 10 C py
39 4.310591 2 C s 70 4.192665 3 C py
43 -3.562671 2 C s 169 3.563335 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066733D+00
MO Center= 2.7D-01, -2.3D-01, -4.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.768182 1 C pz 100 -1.423346 4 N pz
42 -1.226156 2 C pz 197 -1.102899 8 N pz
168 1.011075 7 O pz 265 0.976310 11 O pz
71 0.868488 3 C pz 139 0.830583 6 C pz
172 -0.832716 7 O pz 152 -0.819702 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094544D+00
MO Center= 4.2D-01, 3.5D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.505879 3 C s 40 -6.353677 2 C px
266 6.016653 11 O s 10 -5.612972 1 C s
70 -5.613086 3 C py 39 -5.561763 2 C s
169 -5.229247 7 O s 238 5.089864 10 C px
140 -4.894702 6 C s 235 4.811002 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105558D+00
MO Center= 3.3D-01, -6.0D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.292780 6 C s 39 -5.888650 2 C s
235 4.126195 10 C py 266 3.337918 11 O s
169 -2.954360 7 O s 141 2.579751 6 C px
196 -2.326971 8 N py 140 -2.264277 6 C s
41 2.222445 2 C py 239 2.198884 10 C py
Vector 141 Occ=0.000000D+00 E= 1.109650D+00
MO Center= -8.7D-01, 1.3D-01, 2.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.247936 1 C pz 233 1.920167 10 C s
293 -1.539637 13 H s 303 1.486568 14 H s
100 1.433600 4 N pz 28 -1.350605 1 C dyz
41 1.268088 2 C py 235 1.119416 10 C py
17 -1.053627 1 C pz 240 0.921438 10 C pz
Vector 142 Occ=0.000000D+00 E= 1.116011D+00
MO Center= 6.2D-01, 2.7D-01, -9.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.716702 10 C s 39 -7.581089 2 C s
235 4.404382 10 C py 41 4.187470 2 C py
40 -4.012198 2 C px 43 -3.815331 2 C s
262 -3.078507 11 O s 10 -3.056233 1 C s
198 -2.563235 8 N s 165 2.523969 7 O s
Vector 143 Occ=0.000000D+00 E= 1.123301D+00
MO Center= -4.7D-02, 5.6D-01, 2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.856663 2 C s 69 1.791550 3 C px
70 1.637672 3 C py 165 -1.501740 7 O s
262 1.504490 11 O s 68 -1.454426 3 C s
97 -1.255088 4 N s 40 1.179236 2 C px
13 -1.115473 1 C pz 137 1.041214 6 C px
Vector 144 Occ=0.000000D+00 E= 1.136535D+00
MO Center= 1.4D-01, -2.4D-01, 4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.249784 3 C s 43 6.524425 2 C s
39 -5.812514 2 C s 136 5.598508 6 C s
41 -5.167336 2 C py 235 -4.678175 10 C py
70 -4.509745 3 C py 137 -4.213139 6 C px
14 -4.130074 1 C s 99 4.096806 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140353D+00
MO Center= -3.3D-01, -9.5D-01, -1.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.721680 10 C s 136 8.641044 6 C s
194 -8.120927 8 N s 97 -7.637232 4 N s
266 -4.742497 11 O s 39 -4.247175 2 C s
137 -4.044122 6 C px 41 4.000744 2 C py
196 -3.844541 8 N py 69 3.528579 3 C px
Vector 146 Occ=0.000000D+00 E= 1.171771D+00
MO Center= 1.2D+00, 5.9D-02, -1.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.288575 2 C s 43 2.290023 2 C s
41 1.469202 2 C py 168 1.362097 7 O pz
240 -1.274628 10 C pz 197 1.248678 8 N pz
169 -1.241925 7 O s 70 1.195058 3 C py
139 -1.170810 6 C pz 262 1.151044 11 O s
Vector 147 Occ=0.000000D+00 E= 1.180755D+00
MO Center= 1.1D+00, 4.7D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.970089 2 C s 43 5.093996 2 C s
41 4.851699 2 C py 233 -4.373394 10 C s
194 4.225668 8 N s 69 4.109351 3 C px
73 3.472938 3 C px 169 -3.465140 7 O s
142 -3.335653 6 C py 102 3.214011 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189655D+00
MO Center= -7.3D-01, -5.7D-02, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.638612 1 C s 43 -16.364469 2 C s
136 -8.460660 6 C s 237 7.555325 10 C s
39 7.280742 2 C s 44 6.622860 2 C px
97 6.523032 4 N s 10 6.265288 1 C s
165 6.093068 7 O s 40 5.126600 2 C px
Vector 149 Occ=0.000000D+00 E= 1.191319D+00
MO Center= -9.1D-01, -7.2D-01, -5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.798326 1 C s 43 -11.371306 2 C s
237 5.473209 10 C s 39 5.326243 2 C s
136 -5.104954 6 C s 233 -5.020850 10 C s
44 4.895194 2 C px 10 4.730198 1 C s
97 4.146396 4 N s 194 3.935146 8 N s
Vector 150 Occ=0.000000D+00 E= 1.215662D+00
MO Center= -1.8D-01, 3.4D-01, 2.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.168877 2 C s 14 20.490778 1 C s
136 11.066822 6 C s 237 10.534581 10 C s
44 9.207363 2 C px 97 -8.358737 4 N s
194 -7.267841 8 N s 233 7.271964 10 C s
10 5.659550 1 C s 41 5.443068 2 C py
Vector 151 Occ=0.000000D+00 E= 1.230376D+00
MO Center= -1.1D+00, -3.3D-01, 3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.237129 2 C s 14 -13.890682 1 C s
233 13.264847 10 C s 10 -9.401954 1 C s
44 -7.741915 2 C px 237 -7.558892 10 C s
41 6.683104 2 C py 235 6.500005 10 C py
238 5.306383 10 C px 40 -5.167509 2 C px
Vector 152 Occ=0.000000D+00 E= 1.233523D+00
MO Center= -8.9D-01, 5.1D-02, -3.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.627573 2 C s 233 -8.109633 10 C s
43 6.363329 2 C s 14 -5.461133 1 C s
136 -4.996365 6 C s 97 4.069711 4 N s
68 -3.766329 3 C s 235 -3.658331 10 C py
237 -2.900369 10 C s 44 -2.673118 2 C px
Vector 153 Occ=0.000000D+00 E= 1.239068D+00
MO Center= -4.1D-01, 1.2D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.605219 2 C s 39 17.733587 2 C s
14 -15.802230 1 C s 233 -14.283544 10 C s
136 -11.972141 6 C s 97 8.679124 4 N s
237 -8.427170 10 C s 44 -8.243986 2 C px
70 6.076906 3 C py 68 -5.726229 3 C s
Vector 154 Occ=0.000000D+00 E= 1.256061D+00
MO Center= -7.6D-01, 2.0D-01, 3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.098560 10 C s 39 9.886403 2 C s
43 -6.592075 2 C s 68 -5.867817 3 C s
14 5.495094 1 C s 41 -5.108037 2 C py
235 -4.425841 10 C py 44 3.649439 2 C px
64 3.378726 3 C s 97 -3.385606 4 N s
Vector 155 Occ=0.000000D+00 E= 1.275168D+00
MO Center= -4.4D-01, 6.8D-01, 9.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 30.863447 3 C s 194 -10.782363 8 N s
39 -10.657578 2 C s 70 -9.803100 3 C py
97 -9.751125 4 N s 40 -9.545652 2 C px
41 -8.846218 2 C py 101 -8.879120 4 N s
98 7.146216 4 N px 234 7.040796 10 C px
Vector 156 Occ=0.000000D+00 E= 1.280254D+00
MO Center= -8.5D-01, -8.2D-02, 7.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.361722 2 C s 68 -10.367598 3 C s
136 -6.826710 6 C s 43 6.729384 2 C s
262 -5.824577 11 O s 238 5.726764 10 C px
233 5.686330 10 C s 140 -5.428414 6 C s
69 5.161296 3 C px 70 4.894928 3 C py
Vector 157 Occ=0.000000D+00 E= 1.304274D+00
MO Center= -1.0D+00, -6.2D-02, 6.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.065016 3 C s 194 -2.226444 8 N s
97 -2.208972 4 N s 13 -2.147486 1 C pz
14 1.769704 1 C s 55 -1.572306 2 C dxz
234 1.490851 10 C px 101 -1.419412 4 N s
57 1.288557 2 C dyz 304 -1.180285 14 H s
Vector 158 Occ=0.000000D+00 E= 1.313290D+00
MO Center= -6.9D-01, -2.2D-01, 5.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.491795 2 C s 136 -9.960300 6 C s
233 9.205453 10 C s 194 7.291847 8 N s
68 -5.310060 3 C s 196 5.104797 8 N py
235 -4.907968 10 C py 262 -4.449380 11 O s
70 3.609016 3 C py 43 3.537849 2 C s
Vector 159 Occ=0.000000D+00 E= 1.340968D+00
MO Center= -5.5D-01, 3.6D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.808447 10 C s 43 10.830064 2 C s
68 -8.208356 3 C s 41 7.149380 2 C py
136 -6.217196 6 C s 165 5.593842 7 O s
14 -4.881895 1 C s 103 -4.592469 4 N py
69 4.239059 3 C px 137 -4.239976 6 C px
Vector 160 Occ=0.000000D+00 E= 1.351123D+00
MO Center= 9.6D-02, 1.6D-01, -2.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.021465 2 C s 138 -5.561934 6 C py
41 5.102326 2 C py 69 5.061123 3 C px
99 -4.682640 4 N py 199 -4.249188 8 N px
98 4.228033 4 N px 137 4.242390 6 C px
10 -3.684091 1 C s 40 -3.541534 2 C px
Vector 161 Occ=0.000000D+00 E= 1.373141D+00
MO Center= -2.5D-01, -6.1D-02, 3.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.286609 2 C s 28 2.167305 1 C dyz
195 -1.496060 8 N px 234 -1.385865 10 C px
138 -1.370625 6 C py 233 -1.363079 10 C s
235 -1.358241 10 C py 212 -1.222319 8 N dyz
26 -1.178122 1 C dxz 262 -1.120180 11 O s
Vector 162 Occ=0.000000D+00 E= 1.379277D+00
MO Center= -2.9D-01, 5.8D-01, 1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.581744 6 C s 43 -8.848866 2 C s
262 7.824974 11 O s 233 6.706932 10 C s
235 6.604876 10 C py 68 -5.023300 3 C s
14 4.683446 1 C s 165 -4.529331 7 O s
39 4.120718 2 C s 40 -4.094399 2 C px
Vector 163 Occ=0.000000D+00 E= 1.395327D+00
MO Center= 3.5D-01, 9.4D-01, 1.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.129852 3 C s 233 -9.167986 10 C s
119 -6.015621 5 H s 195 -5.398743 8 N px
102 5.360597 4 N px 234 -4.116725 10 C px
199 -3.513857 8 N px 103 3.373402 4 N py
64 -3.310556 3 C s 138 -3.199766 6 C py
Vector 164 Occ=0.000000D+00 E= 1.410615D+00
MO Center= -5.1D-01, -3.1D-01, 9.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.134180 3 C s 39 7.569872 2 C s
136 7.241899 6 C s 43 -6.278044 2 C s
262 -4.794997 11 O s 137 -4.711237 6 C px
216 -4.653555 9 H s 235 -4.448344 10 C py
69 -3.868350 3 C px 14 3.743194 1 C s
Vector 165 Occ=0.000000D+00 E= 1.427739D+00
MO Center= -1.5D+00, -4.9D-02, 2.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.487823 6 C px 13 2.414284 1 C pz
303 2.401303 14 H s 28 -2.362669 1 C dyz
293 -2.374296 13 H s 165 -2.024353 7 O s
101 -2.000883 4 N s 304 1.825984 14 H s
9 1.630620 1 C pz 119 1.502000 5 H s
Vector 166 Occ=0.000000D+00 E= 1.447124D+00
MO Center= -5.5D-01, -3.9D-02, 3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.071054 2 C s 233 5.064818 10 C s
216 -4.647125 9 H s 14 -3.986699 1 C s
45 -3.897043 2 C py 40 3.715135 2 C px
198 3.435261 8 N s 195 3.356436 8 N px
314 -3.190248 15 H s 68 3.039572 3 C s
Vector 167 Occ=0.000000D+00 E= 1.454673D+00
MO Center= -4.1D-01, 2.6D-01, 5.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.893573 2 C px 136 11.034800 6 C s
39 9.654368 2 C s 97 8.944537 4 N s
68 -8.282562 3 C s 70 7.286134 3 C py
235 -7.293883 10 C py 194 6.043345 8 N s
266 -5.846244 11 O s 140 5.598861 6 C s
Vector 168 Occ=0.000000D+00 E= 1.468094D+00
MO Center= -6.7D-01, 3.3D-02, 3.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.145329 3 C s 136 9.182220 6 C s
101 -7.897562 4 N s 39 -5.964345 2 C s
10 5.326284 1 C s 97 -4.920940 4 N s
233 4.723302 10 C s 195 -3.985470 8 N px
41 -3.598888 2 C py 64 -3.602302 3 C s
Vector 169 Occ=0.000000D+00 E= 1.481636D+00
MO Center= -2.5D-01, 3.5D-01, 2.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.720127 3 C s 39 -2.894540 2 C s
43 2.117576 2 C s 26 -1.965695 1 C dxz
57 -1.893054 2 C dyz 84 -1.690038 3 C dxz
70 -1.659014 3 C py 28 1.605611 1 C dyz
200 1.497780 8 N py 55 -1.402098 2 C dxz
Vector 170 Occ=0.000000D+00 E= 1.485517D+00
MO Center= -6.1D-01, 7.8D-01, -1.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.194214 1 C s 39 6.996876 2 C s
43 -7.020954 2 C s 136 -6.953425 6 C s
10 6.185896 1 C s 68 -6.006668 3 C s
74 5.725101 3 C py 103 -5.515146 4 N py
70 5.122731 3 C py 119 4.656313 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492243D+00
MO Center= -4.4D-01, 6.1D-02, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.196532 1 C s 68 4.792379 3 C s
39 -4.000499 2 C s 233 3.728658 10 C s
14 3.632118 1 C s 43 -3.024782 2 C s
237 2.550243 10 C s 6 -2.317800 1 C s
303 2.222427 14 H s 28 -2.124535 1 C dyz
Vector 172 Occ=0.000000D+00 E= 1.510908D+00
MO Center= -9.1D-01, 1.8D-01, 6.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.821941 2 C s 68 -13.547628 3 C s
233 -11.242883 10 C s 10 -11.181501 1 C s
40 5.604036 2 C px 195 -5.516211 8 N px
70 4.209391 3 C py 6 4.021049 1 C s
29 3.823437 1 C dzz 24 3.357530 1 C dxx
Vector 173 Occ=0.000000D+00 E= 1.518900D+00
MO Center= 5.4D-02, 8.8D-03, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.901431 8 N s 233 -8.774132 10 C s
97 -5.672858 4 N s 194 5.221868 8 N s
101 -4.355190 4 N s 14 -4.251020 1 C s
10 -3.957140 1 C s 234 -3.625425 10 C px
237 -3.523167 10 C s 69 3.134822 3 C px
Vector 174 Occ=0.000000D+00 E= 1.525643D+00
MO Center= 1.3D-01, -6.6D-02, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.796054 2 C s 68 -10.628814 3 C s
198 -8.465739 8 N s 97 6.208548 4 N s
101 5.870146 4 N s 194 -5.672524 8 N s
40 5.319055 2 C px 138 -5.034801 6 C py
70 4.634730 3 C py 196 -3.508254 8 N py
Vector 175 Occ=0.000000D+00 E= 1.533043D+00
MO Center= 6.3D-01, 3.5D-01, -3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.691983 6 C s 137 -12.206131 6 C px
165 11.130780 7 O s 97 -10.040886 4 N s
101 -8.568507 4 N s 194 -8.129404 8 N s
68 7.465137 3 C s 195 6.553607 8 N px
99 6.480427 4 N py 132 -5.791054 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565373D+00
MO Center= -2.2D-01, 4.1D-01, 2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.250922 2 C py 98 8.219221 4 N px
233 8.055312 10 C s 69 7.786148 3 C px
235 5.928785 10 C py 138 -5.305154 6 C py
14 -4.558154 1 C s 140 4.176308 6 C s
40 -3.837548 2 C px 99 -3.784289 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591494D+00
MO Center= -1.0D+00, 6.7D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.341348 8 N s 98 -6.301244 4 N px
234 -6.043244 10 C px 41 5.247092 2 C py
40 4.662841 2 C px 140 -4.408737 6 C s
195 -4.197812 8 N px 262 -4.021233 11 O s
165 -3.948921 7 O s 64 -3.844534 3 C s
Vector 178 Occ=0.000000D+00 E= 1.618718D+00
MO Center= -1.2D+00, 1.5D-01, 9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.633726 10 C s 40 -5.636690 2 C px
10 -5.430026 1 C s 39 -5.402217 2 C s
235 5.421620 10 C py 14 5.211953 1 C s
68 4.623658 3 C s 262 4.470582 11 O s
27 3.195750 1 C dyy 119 3.154981 5 H s
Vector 179 Occ=0.000000D+00 E= 1.619307D+00
MO Center= -4.3D-01, 4.7D-01, 4.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.146641 2 C s 68 -3.947420 3 C s
233 -3.813984 10 C s 235 -3.176291 10 C py
40 3.153481 2 C px 26 -2.776755 1 C dxz
55 -2.720346 2 C dxz 262 -2.606590 11 O s
194 1.947669 8 N s 86 -1.909438 3 C dyz
Vector 180 Occ=0.000000D+00 E= 1.637145D+00
MO Center= -1.1D+00, -2.4D-01, 4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.340083 2 C s 233 -16.273208 10 C s
68 -15.655959 3 C s 235 -12.863796 10 C py
40 12.489779 2 C px 262 -11.570268 11 O s
194 10.467234 8 N s 198 7.934386 8 N s
234 -7.249616 10 C px 196 6.454081 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675543D+00
MO Center= -3.0D-01, 3.2D-01, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.141699 1 C s 43 -12.267035 2 C s
237 7.590139 10 C s 99 6.522986 4 N py
140 -6.082604 6 C s 137 -5.810172 6 C px
44 4.646675 2 C px 196 -3.906105 8 N py
136 3.879845 6 C s 6 3.781523 1 C s
Vector 182 Occ=0.000000D+00 E= 1.738004D+00
MO Center= 1.1D+00, 3.6D-01, -8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.130412 6 C s 194 -6.939923 8 N s
137 -6.679553 6 C px 97 -6.469106 4 N s
68 5.843691 3 C s 99 5.458165 4 N py
140 4.932505 6 C s 196 -4.435686 8 N py
14 -4.211562 1 C s 165 4.158497 7 O s
Vector 183 Occ=0.000000D+00 E= 1.774191D+00
MO Center= 4.6D-01, -7.1D-01, -2.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.849747 2 C s 194 2.469260 8 N s
233 -2.228662 10 C s 235 -1.622456 10 C py
10 -1.608313 1 C s 196 1.435018 8 N py
249 1.269885 10 C dxz 154 -1.233660 6 C dyz
64 1.138746 3 C s 278 -1.136721 11 O dxz
Vector 184 Occ=0.000000D+00 E= 1.781093D+00
MO Center= -3.0D-01, -7.8D-01, 1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -6.072127 10 C s 10 6.014015 1 C s
195 -4.831330 8 N px 137 4.479641 6 C px
39 -4.171120 2 C s 41 -4.184364 2 C py
196 4.055628 8 N py 215 3.847798 9 H s
136 -3.647054 6 C s 194 3.659720 8 N s
Vector 185 Occ=0.000000D+00 E= 1.785892D+00
MO Center= 2.0D-01, -1.4D-01, -2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.173642 2 C s 233 -6.968945 10 C s
196 6.020369 8 N py 235 -5.274342 10 C py
98 4.706424 4 N px 64 4.137810 3 C s
215 3.923198 9 H s 10 -3.714262 1 C s
85 3.645329 3 C dyy 216 3.422060 9 H s
Vector 186 Occ=0.000000D+00 E= 1.834083D+00
MO Center= 3.0D-01, -1.8D-01, -2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.606651 10 C px 41 -5.951623 2 C py
195 5.806289 8 N px 138 5.751723 6 C py
14 -5.464634 1 C s 43 5.454674 2 C s
196 4.689765 8 N py 233 -3.983458 10 C s
235 -3.872806 10 C py 69 -3.779284 3 C px
Vector 187 Occ=0.000000D+00 E= 1.850934D+00
MO Center= 4.2D-01, -3.1D-01, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.146239 8 N s 97 -5.769122 4 N s
43 -4.250425 2 C s 14 3.599732 1 C s
233 -2.842584 10 C s 216 -2.345663 9 H s
41 -2.261581 2 C py 200 -2.215736 8 N py
190 -2.066620 8 N s 56 -2.028229 2 C dyy
Vector 188 Occ=0.000000D+00 E= 1.926700D+00
MO Center= -6.9D-01, 7.0D-01, 7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.756969 1 C s 194 6.675130 8 N s
41 4.791473 2 C py 97 -4.767412 4 N s
14 4.480759 1 C s 56 3.861936 2 C dyy
82 -3.738584 3 C dxx 69 3.603823 3 C px
43 -3.279954 2 C s 6 -3.114529 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985152D+00
MO Center= 7.8D-01, -2.4D-01, -6.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.131815 6 C dyz 249 1.928025 10 C dxz
57 -1.711642 2 C dyz 210 1.647068 8 N dxz
113 -1.420508 4 N dxz 194 1.407013 8 N s
84 -1.286404 3 C dxz 97 1.244555 4 N s
183 -1.083370 7 O dyz 14 0.967883 1 C s
Vector 190 Occ=0.000000D+00 E= 2.009959D+00
MO Center= 7.9D-01, 5.9D-01, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.932343 4 N s 194 9.601742 8 N s
68 -7.675600 3 C s 39 7.071959 2 C s
233 -7.059385 10 C s 136 -5.259562 6 C s
14 4.799863 1 C s 137 4.570606 6 C px
101 -4.191230 4 N s 93 -3.967505 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038178D+00
MO Center= 3.2D-01, 4.1D-01, -5.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.093543 8 N s 14 9.419801 1 C s
43 -8.868394 2 C s 97 -6.552006 4 N s
198 -4.867573 8 N s 237 4.679144 10 C s
85 3.320971 3 C dyy 44 3.221632 2 C px
41 -3.019657 2 C py 138 2.847142 6 C py
Vector 192 Occ=0.000000D+00 E= 2.062707D+00
MO Center= 4.0D-01, -5.5D-02, -1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 21.233042 8 N s 97 14.947307 4 N s
68 -12.513638 3 C s 40 8.834929 2 C px
136 -8.814147 6 C s 39 8.768647 2 C s
137 6.575817 6 C px 70 5.746974 3 C py
233 -5.647339 10 C s 98 -5.319284 4 N px
Vector 193 Occ=0.000000D+00 E= 2.091817D+00
MO Center= 1.3D+00, -1.3D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.755448 8 N s 68 -5.405114 3 C s
97 5.160800 4 N s 40 3.776244 2 C px
136 -3.686574 6 C s 39 3.627214 2 C s
137 2.610054 6 C px 70 2.583800 3 C py
235 -2.459180 10 C py 233 -2.395983 10 C s
Vector 194 Occ=0.000000D+00 E= 2.129189D+00
MO Center= -1.4D-01, -1.0D+00, 1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.255627 8 N s 68 -4.492855 3 C s
97 3.625695 4 N s 39 2.983255 2 C s
136 -2.811585 6 C s 251 -2.518702 10 C dyz
137 2.402303 6 C px 40 2.199360 2 C px
70 1.981366 3 C py 99 -1.827241 4 N py
Vector 195 Occ=0.000000D+00 E= 2.133221D+00
MO Center= 1.8D-01, 7.8D-01, 5.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.849602 4 N s 97 6.799886 4 N s
198 6.672848 8 N s 233 -6.282095 10 C s
83 5.288941 3 C dxy 68 5.235254 3 C s
313 4.602356 15 H s 112 3.521501 4 N dxy
118 -3.509598 5 H s 85 -3.370596 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285571D+00
MO Center= 9.3D-01, 1.2D-01, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.594749 2 C s 118 5.353065 5 H s
136 -5.244465 6 C s 215 5.251365 9 H s
137 4.162424 6 C px 194 4.007570 8 N s
14 -3.982706 1 C s 211 -3.984705 8 N dyy
101 3.956767 4 N s 150 3.802557 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.327407D+00
MO Center= -4.4D-02, -5.8D-01, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.436614 9 H s 248 6.006817 10 C dxy
209 4.176007 8 N dxy 137 3.951696 6 C px
53 -3.690387 2 C dxx 195 -3.557856 8 N px
165 -3.539007 7 O s 56 3.150208 2 C dyy
196 2.641037 8 N py 198 2.636807 8 N s
Vector 198 Occ=0.000000D+00 E= 2.353724D+00
MO Center= 6.2D-01, 9.5D-03, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.644091 8 N s 233 -4.975259 10 C s
118 -4.776050 5 H s 190 -4.323897 8 N s
208 -3.828614 8 N dxx 313 3.747734 15 H s
211 -3.459138 8 N dyy 40 3.216488 2 C px
83 3.124474 3 C dxy 85 -2.969522 3 C dyy
Vector 199 Occ=0.000000D+00 E= 2.407778D+00
MO Center= 4.7D-01, 3.7D-01, -1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.055051 3 C s 118 3.810036 5 H s
111 -3.655632 4 N dxx 85 3.551550 3 C dyy
68 -3.258319 3 C s 39 3.069484 2 C s
153 2.915172 6 C dyy 93 -2.898029 4 N s
114 -2.853653 4 N dyy 53 -2.804623 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.553174D+00
MO Center= -2.3D+00, 1.9D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.346588 13 H s 303 -2.303511 14 H s
13 -1.497939 1 C pz 17 1.216899 1 C pz
305 0.946016 14 H s 292 -0.937820 13 H s
302 0.937982 14 H s 295 -0.906085 13 H s
9 -0.697472 1 C pz 67 0.612050 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597151D+00
MO Center= 5.2D-01, -5.6D-01, -5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.878606 2 C s 165 5.731728 7 O s
43 -4.936562 2 C s 14 4.621036 1 C s
262 -4.005994 11 O s 68 -3.248294 3 C s
250 3.121049 10 C dyy 166 -2.984514 7 O px
151 2.937706 6 C dxy 194 2.947803 8 N s
Vector 202 Occ=0.000000D+00 E= 2.614949D+00
MO Center= 2.8D-01, -7.9D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.330330 11 O s 264 3.723919 11 O py
235 3.508482 10 C py 151 -3.110028 6 C dxy
43 -2.715399 2 C s 248 -2.547253 10 C dxy
247 -2.488966 10 C dxx 229 -2.383590 10 C s
101 2.228387 4 N s 165 2.223662 7 O s
Vector 203 Occ=0.000000D+00 E= 2.638448D+00
MO Center= 6.8D-01, -4.5D-01, -5.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.278018 11 O s 165 -6.151121 7 O s
235 5.986691 10 C py 194 -4.111638 8 N s
137 3.866638 6 C px 40 -3.469065 2 C px
264 3.352156 11 O py 39 -3.196346 2 C s
43 -3.203033 2 C s 151 3.014362 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.711728D+00
MO Center= 1.1D+00, -3.2D-01, -4.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.272775 7 O s 14 -7.459990 1 C s
43 6.154777 2 C s 166 -4.498173 7 O px
262 4.516018 11 O s 132 -4.337431 6 C s
137 -4.252197 6 C px 237 -3.644871 10 C s
194 -3.582574 8 N s 44 -3.426320 2 C px
Vector 205 Occ=0.000000D+00 E= 2.736899D+00
MO Center= -1.5D-01, 4.7D-02, -7.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.228466 7 O s 194 -2.252649 8 N s
262 2.052459 11 O s 137 -1.694584 6 C px
14 -1.647461 1 C s 132 -1.452475 6 C s
166 -1.337194 7 O px 46 -1.098978 2 C pz
153 -1.096199 6 C dyy 208 1.059747 8 N dxx
Vector 206 Occ=0.000000D+00 E= 2.778563D+00
MO Center= -2.3D+00, 4.8D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.650352 11 O s 194 4.324413 8 N s
283 -4.308322 12 H s 39 -3.746398 2 C s
165 -3.336154 7 O s 97 3.254078 4 N s
12 2.792676 1 C py 43 2.784422 2 C s
137 2.725363 6 C px 238 2.684891 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832888D+00
MO Center= 1.9D-01, 7.3D-01, -1.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.284653 6 C pz 293 -1.241745 13 H s
303 1.176629 14 H s 67 1.169596 3 C pz
13 0.938469 1 C pz 131 0.843726 6 C pz
63 -0.825653 3 C pz 139 0.620973 6 C pz
181 -0.561774 7 O dxz 113 0.523386 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.910064D+00
MO Center= -5.1D-01, -5.6D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.598441 10 C pz 293 1.344273 13 H s
303 -1.243211 14 H s 13 -1.157410 1 C pz
228 -1.040110 10 C pz 236 -0.821024 10 C pz
135 -0.782138 6 C pz 42 0.684306 2 C pz
57 0.618950 2 C dyz 280 -0.592579 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948116D+00
MO Center= -4.4D-01, 5.3D-01, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.435095 2 C pz 86 0.964957 3 C dyz
34 -0.931511 2 C pz 67 -0.876842 3 C pz
135 -0.816892 6 C pz 14 0.635199 1 C s
303 0.605921 14 H s 63 0.587053 3 C pz
139 0.581436 6 C pz 251 -0.569399 10 C dyz
Vector 210 Occ=0.000000D+00 E= 2.964983D+00
MO Center= -7.4D-01, 6.0D-01, 4.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.548907 1 C s 43 -4.613476 2 C s
313 -3.732374 15 H s 140 -3.536011 6 C s
97 3.091342 4 N s 198 -2.945207 8 N s
165 -2.892259 7 O s 70 2.823195 3 C py
266 2.824594 11 O s 136 -2.789240 6 C s
Vector 211 Occ=0.000000D+00 E= 3.031183D+00
MO Center= 3.3D-01, 4.5D-02, -6.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.907776 8 N s 215 3.758555 9 H s
118 -3.492738 5 H s 196 3.120589 8 N py
68 -2.907684 3 C s 99 2.431228 4 N py
266 -2.416188 11 O s 97 2.335041 4 N s
101 -2.306149 4 N s 216 -2.203816 9 H s
Vector 212 Occ=0.000000D+00 E= 3.071974D+00
MO Center= -1.3D-01, 8.1D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.038847 2 C s 68 -8.727294 3 C s
70 5.365894 3 C py 40 5.080915 2 C px
101 4.691486 4 N s 262 -4.609379 11 O s
97 4.451094 4 N s 99 -4.374836 4 N py
14 -4.247712 1 C s 233 -4.095195 10 C s
Vector 213 Occ=0.000000D+00 E= 3.107982D+00
MO Center= -6.9D-01, -2.6D-01, 4.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.346643 12 H s 198 2.949214 8 N s
215 2.937831 9 H s 6 -2.888256 1 C s
196 2.871377 8 N py 10 -2.810809 1 C s
165 2.710572 7 O s 303 2.564919 14 H s
293 2.425821 13 H s 68 2.301224 3 C s
Vector 214 Occ=0.000000D+00 E= 3.132549D+00
MO Center= -1.5D+00, 1.3D-01, 9.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -1.531024 14 H s 293 1.417995 13 H s
13 -1.021830 1 C pz 28 0.993593 1 C dyz
80 0.734362 3 C dyz 243 -0.727442 10 C dxz
22 -0.715143 1 C dyz 194 -0.580492 8 N s
9 -0.577323 1 C pz 51 -0.546549 2 C dyz
Vector 215 Occ=0.000000D+00 E= 3.172442D+00
MO Center= -1.3D+00, 3.8D-01, 9.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.688705 13 H s 26 1.437166 1 C dxz
13 -1.055659 1 C pz 303 -1.027812 14 H s
39 0.969956 2 C s 20 -0.900507 1 C dxz
28 0.885403 1 C dyz 80 -0.820041 3 C dyz
9 -0.701683 1 C pz 194 0.640596 8 N s
Vector 216 Occ=0.000000D+00 E= 3.193970D+00
MO Center= 3.3D-01, 1.8D-01, -1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.698908 7 O s 68 5.054850 3 C s
97 -4.035685 4 N s 233 3.833806 10 C s
101 -2.935612 4 N s 40 -2.685120 2 C px
64 -2.653749 3 C s 14 2.600948 1 C s
99 2.600274 4 N py 82 -2.386297 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199303D+00
MO Center= -1.4D+00, 2.9D-01, 9.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.775488 1 C s 68 2.558197 3 C s
64 -2.412400 3 C s 10 1.960686 1 C s
85 -1.958125 3 C dyy 233 1.919100 10 C s
43 -1.891297 2 C s 262 1.782657 11 O s
6 -1.767131 1 C s 165 -1.694655 7 O s
Vector 218 Occ=0.000000D+00 E= 3.229714D+00
MO Center= -6.0D-02, 2.8D-01, 1.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.468596 7 O s 43 1.647509 2 C s
39 1.442280 2 C s 137 -1.353899 6 C px
194 -1.273950 8 N s 68 -0.964770 3 C s
169 -0.962741 7 O s 148 -0.943076 6 C dyz
179 -0.919195 7 O dxx 70 0.913632 3 C py
Vector 219 Occ=0.000000D+00 E= 3.238512D+00
MO Center= 6.5D-01, 1.8D-01, -5.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.073217 7 O s 43 4.785726 2 C s
68 -3.832964 3 C s 137 -3.581560 6 C px
194 -2.667262 8 N s 262 -2.672714 11 O s
238 2.570887 10 C px 39 2.492634 2 C s
140 -2.474115 6 C s 14 -2.270451 1 C s
Vector 220 Occ=0.000000D+00 E= 3.255099D+00
MO Center= -6.6D-01, -5.8D-02, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.604562 11 O s 43 -3.205258 2 C s
14 3.145922 1 C s 194 -2.796262 8 N s
136 2.683835 6 C s 196 -2.449059 8 N py
68 2.415070 3 C s 235 2.418997 10 C py
215 -1.956394 9 H s 237 1.900839 10 C s
Vector 221 Occ=0.000000D+00 E= 3.291737D+00
MO Center= 8.3D-01, 3.2D-01, -6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.454930 6 C dyz 154 -1.234012 6 C dyz
262 0.942799 11 O s 165 -0.747357 7 O s
233 -0.722886 10 C s 43 -0.641888 2 C s
146 -0.588857 6 C dxz 51 -0.583096 2 C dyz
84 -0.510874 3 C dxz 78 0.499594 3 C dxz
Vector 222 Occ=0.000000D+00 E= 3.311003D+00
MO Center= -3.4D-01, 3.9D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 5.145675 11 O s 68 -4.035388 3 C s
43 3.975226 2 C s 14 -3.438725 1 C s
101 2.985978 4 N s 233 -2.420073 10 C s
40 2.349829 2 C px 10 2.024841 1 C s
266 -2.020093 11 O s 70 1.813734 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324778D+00
MO Center= -4.4D-01, 7.9D-01, 4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.575024 2 C s 313 -3.534001 15 H s
136 -3.327657 6 C s 97 3.304862 4 N s
85 2.552385 3 C dyy 233 -2.542340 10 C s
53 -2.481871 2 C dxx 165 2.291167 7 O s
35 -2.211039 2 C s 10 -2.183896 1 C s
Vector 224 Occ=0.000000D+00 E= 3.340238D+00
MO Center= -1.4D+00, -2.9D-01, 8.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.576521 11 O s 40 -7.061569 2 C px
10 -5.471773 1 C s 235 5.386721 10 C py
39 -5.324497 2 C s 165 -3.831822 7 O s
14 -2.711515 1 C s 293 2.432925 13 H s
303 2.385361 14 H s 194 -2.263336 8 N s
Vector 225 Occ=0.000000D+00 E= 3.365119D+00
MO Center= 6.3D-01, 4.6D-01, -3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.497993 6 C dxz 262 1.362472 11 O s
152 -1.056855 6 C dxz 39 -1.007801 2 C s
78 0.899095 3 C dxz 165 -0.871506 7 O s
235 0.793174 10 C py 68 0.673041 3 C s
40 -0.667004 2 C px 97 -0.501866 4 N s
Vector 226 Occ=0.000000D+00 E= 3.375448D+00
MO Center= -5.8D-01, -3.1D-01, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.599097 10 C dyz 251 -1.067185 10 C dyz
84 0.733336 3 C dxz 78 -0.686781 3 C dxz
233 -0.570953 10 C s 26 0.490909 1 C dxz
146 0.427266 6 C dxz 28 -0.399904 1 C dyz
80 0.388463 3 C dyz 46 -0.359185 2 C pz
Vector 227 Occ=0.000000D+00 E= 3.404846D+00
MO Center= -3.7D-01, -2.6D-01, 2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.681896 10 C dxz 243 1.555821 10 C dxz
68 -1.123721 3 C s 40 0.981081 2 C px
42 -0.922823 2 C pz 80 0.901361 3 C dyz
39 0.882857 2 C s 97 0.778553 4 N s
262 -0.666504 11 O s 154 0.646418 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.431255D+00
MO Center= -9.6D-01, 5.5D-01, 7.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.326702 4 N px 39 4.179023 2 C s
97 -3.232611 4 N s 69 2.925556 3 C px
233 -2.633849 10 C s 234 -2.168848 10 C px
40 2.137715 2 C px 262 -2.030354 11 O s
138 -1.989368 6 C py 313 -1.980728 15 H s
Vector 229 Occ=0.000000D+00 E= 3.433265D+00
MO Center= 1.9D-02, -4.1D-01, -3.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.669234 10 C s 10 -5.987682 1 C s
40 -5.798192 2 C px 235 4.670186 10 C py
41 4.591281 2 C py 69 4.089425 3 C px
43 3.353465 2 C s 14 -3.119307 1 C s
195 -2.578787 8 N px 237 -2.573966 10 C s
Vector 230 Occ=0.000000D+00 E= 3.472546D+00
MO Center= -1.6D+00, 4.9D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.919202 3 C s 10 -7.728620 1 C s
40 -6.070774 2 C px 43 5.939123 2 C s
14 -4.936306 1 C s 41 -4.100254 2 C py
11 -3.858886 1 C px 70 -3.529458 3 C py
44 -3.226828 2 C px 237 -3.151031 10 C s
Vector 231 Occ=0.000000D+00 E= 3.496039D+00
MO Center= -1.9D+00, 5.5D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.646838 1 C dxz 9 -1.332516 1 C pz
68 0.986642 3 C s 42 -0.961555 2 C pz
233 -0.946316 10 C s 22 0.918224 1 C dyz
303 -0.899183 14 H s 20 -0.874003 1 C dxz
41 -0.808648 2 C py 28 -0.726273 1 C dyz
Vector 232 Occ=0.000000D+00 E= 3.557349D+00
MO Center= -5.0D-02, 1.4D-01, 5.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.192662 2 C px 97 3.925307 4 N s
39 3.783004 2 C s 43 3.548212 2 C s
70 3.088277 3 C py 198 -2.943957 8 N s
10 2.870450 1 C s 14 -2.481434 1 C s
262 -2.426958 11 O s 235 -2.286897 10 C py
Vector 233 Occ=0.000000D+00 E= 3.559303D+00
MO Center= -1.7D+00, 3.5D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.746093 13 H s 13 -2.277310 1 C pz
9 -2.197516 1 C pz 28 2.148324 1 C dyz
303 -1.790618 14 H s 55 -1.407173 2 C dxz
136 1.305472 6 C s 138 1.089914 6 C py
151 -1.001735 6 C dxy 194 0.963392 8 N s
Vector 234 Occ=0.000000D+00 E= 3.563683D+00
MO Center= -1.5D-01, 5.9D-01, 9.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.981453 6 C s 233 3.179361 10 C s
68 2.819747 3 C s 138 2.395235 6 C py
101 -2.154343 4 N s 151 -2.077037 6 C dxy
10 -2.042013 1 C s 303 2.023860 14 H s
99 1.945848 4 N py 194 1.749140 8 N s
Vector 235 Occ=0.000000D+00 E= 3.591661D+00
MO Center= -1.4D-01, 6.4D-02, 5.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.562070 10 C s 235 6.596359 10 C py
41 6.238088 2 C py 262 5.117256 11 O s
40 -4.694946 2 C px 136 3.700402 6 C s
10 -3.681486 1 C s 43 -3.487955 2 C s
196 -3.407021 8 N py 165 -3.238215 7 O s
Vector 236 Occ=0.000000D+00 E= 3.616151D+00
MO Center= -1.2D+00, 2.3D-01, 7.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.263766 14 H s 293 -2.138919 13 H s
9 2.043863 1 C pz 28 -1.593447 1 C dyz
26 -1.497175 1 C dxz 55 -1.466813 2 C dxz
49 1.353121 2 C dxz 13 1.330169 1 C pz
311 0.809398 14 H pz 5 -0.776072 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622655D+00
MO Center= -1.3D+00, 1.2D-02, 8.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.770023 1 C s 43 -5.501571 2 C s
10 4.690872 1 C s 39 -3.792840 2 C s
194 3.620711 8 N s 11 2.780208 1 C px
234 -2.720560 10 C px 40 2.678686 2 C px
237 2.666948 10 C s 262 -2.565803 11 O s
Vector 238 Occ=0.000000D+00 E= 3.636963D+00
MO Center= 2.4D-01, 8.3D-01, -2.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.488485 2 C dyz 233 1.350130 10 C s
235 1.198516 10 C py 28 -1.121447 1 C dyz
262 1.102469 11 O s 51 -1.069886 2 C dyz
41 0.980741 2 C py 198 -0.911682 8 N s
10 -0.896303 1 C s 194 -0.891429 8 N s
Vector 239 Occ=0.000000D+00 E= 3.674374D+00
MO Center= -9.4D-02, 2.2D-01, 8.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.852051 10 C s 43 5.803590 2 C s
68 -5.811330 3 C s 39 5.177295 2 C s
136 -4.265759 6 C s 14 -4.000964 1 C s
41 3.820087 2 C py 195 3.190413 8 N px
70 3.155653 3 C py 194 3.026531 8 N s
Vector 240 Occ=0.000000D+00 E= 3.698043D+00
MO Center= -9.8D-02, -4.2D-02, 1.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.823384 2 C dyz 28 -1.282695 1 C dyz
51 -1.140506 2 C dyz 84 0.845240 3 C dxz
251 0.678802 10 C dyz 293 -0.668423 13 H s
86 0.637464 3 C dyz 193 -0.619234 8 N pz
249 -0.620987 10 C dxz 303 0.616256 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710526D+00
MO Center= -2.5D-02, 2.3D-01, 9.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.788992 6 C s 97 -5.604802 4 N s
99 4.639765 4 N py 101 -3.715945 4 N s
137 -3.603164 6 C px 262 -3.422697 11 O s
68 3.043966 3 C s 313 2.986259 15 H s
64 -2.490591 3 C s 118 -2.467864 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752104D+00
MO Center= 2.6D-01, 3.5D-01, -1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.580901 6 C s 97 -3.982741 4 N s
196 -3.892835 8 N py 198 -3.462326 8 N s
137 -3.158718 6 C px 215 -2.981036 9 H s
194 -2.699400 8 N s 248 2.585694 10 C dxy
165 2.138871 7 O s 283 -1.941398 12 H s
Vector 243 Occ=0.000000D+00 E= 3.769901D+00
MO Center= -1.2D+00, 5.5D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.597680 2 C s 165 4.628701 7 O s
40 4.271393 2 C px 14 -3.931531 1 C s
39 3.701186 2 C s 194 -3.172345 8 N s
313 -3.162539 15 H s 137 -3.016212 6 C px
98 2.902579 4 N px 70 2.675115 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801483D+00
MO Center= -2.4D+00, 2.8D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.905724 2 C dxz 39 0.866893 2 C s
288 -0.713222 12 H pz 165 0.594698 7 O s
26 -0.577379 1 C dxz 307 -0.549967 14 H py
297 0.504999 13 H py 291 0.492949 12 H pz
137 -0.475313 6 C px 310 0.477048 14 H py
Vector 245 Occ=0.000000D+00 E= 3.808371D+00
MO Center= -4.8D-01, 4.3D-01, 5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.297457 2 C s 68 -7.017099 3 C s
233 -4.524002 10 C s 195 -3.667628 8 N px
40 3.177729 2 C px 194 2.932478 8 N s
235 -2.902150 10 C py 70 2.727012 3 C py
97 2.282172 4 N s 98 -2.218691 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811518D+00
MO Center= -5.2D-01, 2.6D-01, 3.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.778322 2 C dxz 26 1.035724 1 C dxz
49 -0.897021 2 C dxz 86 0.889915 3 C dyz
39 -0.862030 2 C s 251 -0.821920 10 C dyz
68 0.766659 3 C s 96 0.624088 4 N pz
193 0.579185 8 N pz 92 -0.499475 4 N pz
Vector 247 Occ=0.000000D+00 E= 3.841333D+00
MO Center= -8.8D-01, 2.1D-02, 7.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.588560 10 C s 54 -3.783732 2 C dxy
198 -3.706693 8 N s 234 3.368965 10 C px
41 -3.291756 2 C py 194 -3.245922 8 N s
40 -3.131020 2 C px 64 3.063667 3 C s
85 2.677595 3 C dyy 195 2.650187 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908779D+00
MO Center= 2.1D-01, -2.6D-01, -1.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.858113 8 N s 97 7.390152 4 N s
40 7.122216 2 C px 233 -6.983871 10 C s
235 -6.691100 10 C py 39 6.443538 2 C s
262 -5.662968 11 O s 10 5.463422 1 C s
137 5.368885 6 C px 68 -5.065378 3 C s
Vector 249 Occ=0.000000D+00 E= 3.926185D+00
MO Center= -1.5D+00, 1.3D+00, 9.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.905646 15 H pz 321 -0.777432 15 H pz
80 -0.667700 3 C dyz 86 0.621200 3 C dyz
26 0.575957 1 C dxz 306 -0.440796 14 H px
9 -0.436739 1 C pz 136 -0.431795 6 C s
296 0.429990 13 H px 20 -0.403942 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942280D+00
MO Center= -7.3D-01, 2.1D-01, 8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.461582 6 C s 68 3.146299 3 C s
165 -2.710881 7 O s 101 -2.596692 4 N s
82 -2.419226 3 C dxx 56 2.367766 2 C dyy
234 2.157375 10 C px 153 -2.103786 6 C dyy
43 1.994039 2 C s 64 -1.938289 3 C s
Vector 251 Occ=0.000000D+00 E= 3.965759D+00
MO Center= -3.0D-01, 1.2D-01, -1.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.697455 2 C s 233 -3.221545 10 C s
68 -3.154633 3 C s 97 3.150065 4 N s
198 2.797628 8 N s 136 -2.746223 6 C s
98 -2.136406 4 N px 194 2.033619 8 N s
140 -1.779214 6 C s 83 -1.674343 3 C dxy
Vector 252 Occ=0.000000D+00 E= 3.982032D+00
MO Center= -1.1D+00, 5.3D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -2.001575 10 C s 39 1.823602 2 C s
198 1.375196 8 N s 194 1.323175 8 N s
97 1.223177 4 N s 136 -1.217340 6 C s
68 -1.178368 3 C s 196 0.799814 8 N py
40 0.784262 2 C px 235 -0.754369 10 C py
Vector 253 Occ=0.000000D+00 E= 4.000007D+00
MO Center= -4.5D-01, 5.2D-01, -1.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.215373 2 C s 233 -1.946308 10 C s
14 -1.343524 1 C s 43 0.977006 2 C s
40 0.840582 2 C px 194 0.839709 8 N s
57 0.818988 2 C dyz 86 0.795542 3 C dyz
100 0.774371 4 N pz 68 -0.673629 3 C s
Vector 254 Occ=0.000000D+00 E= 4.009397D+00
MO Center= -1.3D+00, 4.7D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.127143 2 C s 136 2.016628 6 C s
14 -1.876194 1 C s 198 -1.466567 8 N s
11 1.445485 1 C px 40 1.438613 2 C px
53 -1.440821 2 C dxx 215 -1.218585 9 H s
7 1.198116 1 C px 44 1.077646 2 C px
Vector 255 Occ=0.000000D+00 E= 4.026511D+00
MO Center= -2.4D-01, 7.3D-01, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.196990 10 C s 39 2.921706 2 C s
83 2.789198 3 C dxy 248 -2.719262 10 C dxy
53 2.643486 2 C dxx 56 -2.411832 2 C dyy
6 -2.180110 1 C s 313 2.048681 15 H s
101 1.841532 4 N s 165 1.838525 7 O s
Vector 256 Occ=0.000000D+00 E= 4.067856D+00
MO Center= 6.4D-01, 1.1D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.155301 8 N pz 136 1.082482 6 C s
100 1.073458 4 N pz 68 1.047998 3 C s
233 0.967916 10 C s 194 -0.936052 8 N s
198 -0.909262 8 N s 193 -0.847002 8 N pz
97 -0.837090 4 N s 96 -0.722407 4 N pz
Vector 257 Occ=0.000000D+00 E= 4.096920D+00
MO Center= -1.9D-01, -8.0D-02, 2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.059624 2 C s 14 3.822180 1 C s
68 -3.362879 3 C s 39 3.021388 2 C s
195 3.009541 8 N px 83 2.392825 3 C dxy
237 2.092991 10 C s 313 2.098624 15 H s
138 1.966851 6 C py 142 1.829742 6 C py
Vector 258 Occ=0.000000D+00 E= 4.110720D+00
MO Center= -2.6D+00, 5.5D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.011425 1 C pz 28 0.959309 1 C dyz
288 0.903994 12 H pz 291 -0.907478 12 H pz
9 -0.596974 1 C pz 22 -0.597178 1 C dyz
42 -0.589759 2 C pz 26 -0.523875 1 C dxz
20 0.520883 1 C dxz 100 -0.452040 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.134284D+00
MO Center= -1.9D-01, 1.4D-01, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.678944 15 H s 233 3.320603 10 C s
85 -2.958597 3 C dyy 64 -2.425318 3 C s
119 1.977716 5 H s 200 -1.809850 8 N py
196 -1.682425 8 N py 103 -1.657798 4 N py
216 -1.656486 9 H s 101 -1.609068 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174100D+00
MO Center= -2.0D+00, 3.3D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.918124 2 C py 39 3.208292 2 C s
68 -3.078650 3 C s 70 2.945149 3 C py
54 2.309656 2 C dxy 56 -1.698103 2 C dyy
229 1.578132 10 C s 69 1.522984 3 C px
262 -1.497397 11 O s 313 -1.469750 15 H s
Vector 261 Occ=0.000000D+00 E= 4.181736D+00
MO Center= -2.1D+00, 4.2D-01, 1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.173038 1 C s 68 -2.179551 3 C s
43 -2.073643 2 C s 10 1.924028 1 C s
41 1.718671 2 C py 97 1.668168 4 N s
194 1.642908 8 N s 82 -1.620160 3 C dxx
140 -1.519656 6 C s 12 -1.460608 1 C py
Vector 262 Occ=0.000000D+00 E= 4.224792D+00
MO Center= -1.1D-02, 2.7D-02, 6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.403815 2 C s 233 -6.432832 10 C s
194 6.054175 8 N s 68 -5.313810 3 C s
97 5.064554 4 N s 40 3.361413 2 C px
136 -2.849731 6 C s 70 2.822130 3 C py
150 -2.830187 6 C dxx 195 -2.472145 8 N px
Vector 263 Occ=0.000000D+00 E= 4.268934D+00
MO Center= -1.6D-01, 1.7D+00, 3.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.747363 2 C s 69 5.415577 3 C px
41 5.064900 2 C py 68 -4.295815 3 C s
97 -2.969542 4 N s 98 2.958767 4 N px
70 2.538191 3 C py 10 -2.178596 1 C s
102 2.053512 4 N px 233 1.888987 10 C s
Vector 264 Occ=0.000000D+00 E= 4.354942D+00
MO Center= -2.0D+00, -6.4D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.956563 3 C s 233 -4.486396 10 C s
14 4.148360 1 C s 43 -3.399863 2 C s
10 3.063636 1 C s 97 -2.881100 4 N s
54 2.791543 2 C dxy 41 -2.590974 2 C py
237 2.204478 10 C s 83 2.055964 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.370701D+00
MO Center= 2.8D-01, 2.8D-01, -9.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.811708 2 C s 14 -4.510168 1 C s
39 -4.033976 2 C s 35 3.084945 2 C s
68 2.898182 3 C s 136 -2.659526 6 C s
196 2.588150 8 N py 194 2.495297 8 N s
137 2.416511 6 C px 53 2.316995 2 C dxx
Vector 266 Occ=0.000000D+00 E= 4.426375D+00
MO Center= -1.9D-01, 1.1D-01, 2.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.525398 10 C dxy 53 4.168194 2 C dxx
83 3.753749 3 C dxy 56 -3.678871 2 C dyy
140 3.502653 6 C s 10 3.327039 1 C s
98 3.067936 4 N px 6 -2.785906 1 C s
39 2.614289 2 C s 14 -2.511348 1 C s
Vector 267 Occ=0.000000D+00 E= 4.638368D+00
MO Center= -7.2D-01, 4.1D-01, 5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.660100 3 C s 97 -4.875047 4 N s
40 -4.111803 2 C px 313 -3.547730 15 H s
10 -3.307736 1 C s 83 -3.198636 3 C dxy
262 3.147696 11 O s 39 -3.122939 2 C s
235 2.840397 10 C py 194 -2.402944 8 N s
Vector 268 Occ=0.000000D+00 E= 4.767025D+00
MO Center= -1.8D+00, 5.3D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.470517 3 C s 53 -3.905997 2 C dxx
10 -3.705568 1 C s 313 -3.710422 15 H s
97 -3.278425 4 N s 85 3.151365 3 C dyy
6 3.059656 1 C s 83 -3.036955 3 C dxy
194 -2.704458 8 N s 7 2.208429 1 C px
Vector 269 Occ=0.000000D+00 E= 4.935061D+00
MO Center= 9.4D-01, 4.7D-01, -4.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.314905 4 N dxz 204 1.121567 8 N dxz
113 -1.058380 4 N dxz 210 -0.868478 8 N dxz
109 -0.777527 4 N dyz 115 0.607625 4 N dyz
206 0.594350 8 N dyz 212 -0.462720 8 N dyz
195 0.405179 8 N px 84 -0.388478 3 C dxz
Vector 270 Occ=0.000000D+00 E= 4.961209D+00
MO Center= 1.1D+00, 1.8D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.829436 6 C s 97 -3.792496 4 N s
194 -2.571251 8 N s 43 -1.793931 2 C s
39 -1.625226 2 C s 132 -1.627638 6 C s
192 1.435761 8 N py 165 -1.319862 7 O s
95 -1.267226 4 N py 133 1.222232 6 C px
Vector 271 Occ=0.000000D+00 E= 4.986148D+00
MO Center= 7.7D-01, -6.0D-01, -4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.523549 8 N dyz 212 -1.211664 8 N dyz
109 0.697708 4 N dyz 204 -0.606687 8 N dxz
251 0.575355 10 C dyz 194 0.528177 8 N s
265 0.520386 11 O pz 261 -0.506611 11 O pz
210 0.487437 8 N dxz 115 -0.482120 4 N dyz
Vector 272 Occ=0.000000D+00 E= 4.994020D+00
MO Center= 1.1D+00, 7.9D-01, -7.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.461378 4 N dyz 115 -1.258165 4 N dyz
164 0.786903 7 O pz 168 -0.716024 7 O pz
152 0.666998 6 C dxz 160 -0.649311 7 O pz
107 0.584604 4 N dxz 86 0.515250 3 C dyz
113 -0.479299 4 N dxz 261 0.373332 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.046512D+00
MO Center= -1.0D+00, 1.3D+00, 8.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.624828 8 N s 40 2.659053 2 C px
233 -2.237914 10 C s 66 2.184859 3 C py
97 2.038423 4 N s 37 1.678523 2 C py
64 -1.600092 3 C s 198 1.551558 8 N s
137 1.515894 6 C px 36 1.439905 2 C px
Vector 274 Occ=0.000000D+00 E= 5.059017D+00
MO Center= -1.9D+00, -1.3D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.230110 1 C pz 22 -1.021655 1 C dyz
20 -0.821189 1 C dxz 303 0.803208 14 H s
293 -0.770687 13 H s 204 -0.729601 8 N dxz
210 0.651499 8 N dxz 308 0.619996 14 H pz
298 0.616009 13 H pz 113 -0.606654 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073956D+00
MO Center= 3.3D-01, -5.6D-01, -4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.968562 11 O pz 107 0.830494 4 N dxz
113 -0.797473 4 N dxz 164 -0.784665 7 O pz
257 -0.774587 11 O pz 210 0.689404 8 N dxz
204 -0.682217 8 N dxz 240 -0.685582 10 C pz
265 -0.667821 11 O pz 160 0.628233 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088210D+00
MO Center= 1.9D+00, 2.6D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.975302 4 N s 194 -2.384530 8 N s
138 -2.297532 6 C py 163 -1.200052 7 O py
198 -1.140510 8 N s 167 1.132496 7 O py
43 1.098985 2 C s 103 -1.029812 4 N py
64 -0.988205 3 C s 199 -0.964393 8 N px
Vector 277 Occ=0.000000D+00 E= 5.096230D+00
MO Center= 5.7D-01, -4.1D-01, -4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.122822 8 N dxz 210 -1.111166 8 N dxz
97 0.710210 4 N s 154 -0.711964 6 C dyz
261 0.667925 11 O pz 115 -0.662897 4 N dyz
109 0.644496 4 N dyz 249 -0.610243 10 C dxz
113 0.603713 4 N dxz 43 0.579688 2 C s
Vector 278 Occ=0.000000D+00 E= 5.124065D+00
MO Center= 7.6D-01, -3.2D-01, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.085089 8 N dyz 206 1.035429 8 N dyz
152 -0.780479 6 C dxz 164 0.777083 7 O pz
261 0.777340 11 O pz 115 0.743400 4 N dyz
107 -0.723002 4 N dxz 113 0.724816 4 N dxz
109 -0.664081 4 N dyz 55 -0.641766 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.165201D+00
MO Center= -1.5D+00, -2.6D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.838027 8 N s 43 3.191645 2 C s
233 -2.876603 10 C s 14 -2.378947 1 C s
54 2.309746 2 C dxy 44 -1.993666 2 C px
237 -1.808867 10 C s 39 -1.546632 2 C s
234 -1.431427 10 C px 8 1.366414 1 C py
Vector 280 Occ=0.000000D+00 E= 5.216890D+00
MO Center= -1.1D+00, -4.3D-01, 7.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.982582 8 N s 56 2.152936 2 C dyy
248 1.629409 10 C dxy 234 -1.518403 10 C px
53 -1.497655 2 C dxx 209 1.284832 8 N dxy
39 -1.178813 2 C s 41 1.180858 2 C py
82 -1.146541 3 C dxx 247 -1.136945 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.352169D+00
MO Center= 4.3D-01, 5.6D-01, -1.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.988505 4 N s 68 2.718861 3 C s
14 2.365441 1 C s 54 2.184147 2 C dxy
112 2.085811 4 N dxy 209 1.852510 8 N dxy
140 -1.743049 6 C s 43 -1.657511 2 C s
230 -1.399102 10 C px 138 1.385228 6 C py
Vector 282 Occ=0.000000D+00 E= 5.384971D+00
MO Center= 5.9D-01, 3.1D-01, -2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.888008 3 C s 14 2.849478 1 C s
112 2.600819 4 N dxy 40 2.462561 2 C px
136 -2.266799 6 C s 39 2.151933 2 C s
83 1.949119 3 C dxy 194 1.778955 8 N s
43 -1.639426 2 C s 140 -1.601666 6 C s
Vector 283 Occ=0.000000D+00 E= 5.445662D+00
MO Center= 6.3D-01, 5.1D-01, -2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.095947 4 N s 14 -3.496970 1 C s
233 -3.334764 10 C s 43 2.976038 2 C s
40 2.091623 2 C px 85 -1.915786 3 C dyy
65 1.853055 3 C px 94 1.656054 4 N px
140 1.643953 6 C s 313 1.545325 15 H s
Vector 284 Occ=0.000000D+00 E= 5.504490D+00
MO Center= 8.7D-01, 4.1D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.851340 3 C s 111 2.117429 4 N dxx
140 -2.007786 6 C s 82 -1.910364 3 C dxx
64 -1.782312 3 C s 209 -1.591835 8 N dxy
14 1.554799 1 C s 112 -1.518159 4 N dxy
119 -1.513344 5 H s 39 -1.445476 2 C s
Vector 285 Occ=0.000000D+00 E= 5.546977D+00
MO Center= 9.9D-01, -2.2D-01, -5.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.484894 4 N s 194 3.317999 8 N s
233 3.057163 10 C s 153 -2.729970 6 C dyy
14 2.540513 1 C s 43 -2.442830 2 C s
64 -2.170964 3 C s 229 -2.167909 10 C s
132 -2.006800 6 C s 209 1.985472 8 N dxy
Vector 286 Occ=0.000000D+00 E= 5.605329D+00
MO Center= 6.0D-01, -1.2D-01, -2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.994736 4 N s 198 3.796500 8 N s
101 -3.005661 4 N s 215 2.398988 9 H s
194 -2.278912 8 N s 234 -2.111328 10 C px
118 -2.069878 5 H s 54 1.980557 2 C dxy
41 1.840120 2 C py 85 -1.846024 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.755756D+00
MO Center= 8.1D-01, -1.3D-02, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.505758 6 C dxy 41 3.166574 2 C py
68 -2.989241 3 C s 138 -2.851863 6 C py
234 -2.563286 10 C px 101 2.504441 4 N s
195 -2.274991 8 N px 233 2.239581 10 C s
209 -2.084995 8 N dxy 248 -2.044840 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.907991D+00
MO Center= 1.1D+00, 3.0D-01, -5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.783340 4 N s 151 1.790158 6 C dxy
83 1.697469 3 C dxy 119 -1.426587 5 H s
216 1.405281 9 H s 138 -1.395589 6 C py
112 1.377622 4 N dxy 194 -1.340698 8 N s
209 1.297547 8 N dxy 118 -1.249315 5 H s
Vector 289 Occ=0.000000D+00 E= 6.033355D+00
MO Center= 9.1D-01, 1.6D-01, -4.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.064209 8 N dxy 83 2.915489 3 C dxy
248 -2.769487 10 C dxy 112 2.687244 4 N dxy
150 -1.973162 6 C dxx 53 1.865462 2 C dxx
153 1.810817 6 C dyy 313 1.759197 15 H s
56 -1.640334 2 C dyy 165 1.640270 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387917D+00
MO Center= 4.7D-02, -1.2D+00, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.141584 8 N s 248 -2.870811 10 C dxy
39 2.791454 2 C s 40 2.565281 2 C px
250 -2.461539 10 C dyy 150 -2.448996 6 C dxx
97 2.380025 4 N s 231 2.082526 10 C py
260 1.939649 11 O py 68 -1.897101 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454485D+00
MO Center= 1.6D+00, -2.5D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.860379 6 C px 150 2.607788 6 C dxx
97 -2.415596 4 N s 162 2.156488 7 O px
179 -1.619778 7 O dxx 231 1.627221 10 C py
132 1.565145 6 C s 43 1.378605 2 C s
194 -1.314491 8 N s 166 1.263198 7 O px
Vector 292 Occ=0.000000D+00 E= 6.820016D+00
MO Center= 1.0D+00, -8.3D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.425384 7 O dyz 272 -1.228110 11 O dxz
183 -0.753923 7 O dyz 278 0.646031 11 O dxz
274 0.536167 11 O dyz 154 0.400888 6 C dyz
249 -0.334660 10 C dxz 280 -0.282811 11 O dyz
197 0.204609 8 N pz 57 0.202195 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838068D+00
MO Center= 8.0D-01, -9.7D-01, -8.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.340391 7 O dyz 272 1.267332 11 O dxz
183 -0.727685 7 O dyz 278 -0.687225 11 O dxz
274 -0.645940 11 O dyz 154 0.464320 6 C dyz
249 0.437863 10 C dxz 57 -0.354757 2 C dyz
280 0.345990 11 O dyz 210 0.338168 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899569D+00
MO Center= 1.4D+00, -6.0D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.667240 2 C s 68 -1.031663 3 C s
10 -0.989519 1 C s 150 -0.961081 6 C dxx
165 0.848426 7 O s 176 0.801116 7 O dyy
153 0.779472 6 C dyy 178 -0.732036 7 O dzz
235 -0.728203 10 C py 140 -0.712414 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935223D+00
MO Center= 4.3D-01, -1.2D+00, -6.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.763035 10 C dxy 10 -1.347845 1 C s
43 1.309827 2 C s 209 1.280686 8 N dxy
14 -1.206124 1 C s 56 1.170749 2 C dyy
150 1.076313 6 C dxx 233 1.036683 10 C s
165 -0.983605 7 O s 153 -0.952644 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049079D+00
MO Center= 1.5D+00, -5.2D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.610520 7 O dxz 181 -1.172445 7 O dxz
274 1.037360 11 O dyz 280 -0.751923 11 O dyz
152 -0.693273 6 C dxz 272 0.559214 11 O dxz
251 -0.461000 10 C dyz 168 0.408293 7 O pz
278 -0.401101 11 O dxz 265 -0.294075 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067665D+00
MO Center= 3.0D-01, -1.3D+00, -5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.498959 11 O dyz 175 -1.161816 7 O dxz
280 -1.107003 11 O dyz 181 0.860685 7 O dxz
251 -0.741744 10 C dyz 272 0.661731 11 O dxz
152 0.623178 6 C dxz 278 -0.492446 11 O dxz
55 0.448958 2 C dxz 265 -0.433846 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319671D+00
MO Center= 1.3D+00, -6.7D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.220494 7 O s 151 1.955845 6 C dxy
262 1.786990 11 O s 194 1.607582 8 N s
250 -1.604343 10 C dyy 14 -1.429746 1 C s
174 -1.351928 7 O dxy 180 1.337569 7 O dxy
68 -1.199162 3 C s 271 -1.143853 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329326D+00
MO Center= 1.8D+00, -3.6D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.847996 11 O s 165 2.603500 7 O s
151 -2.339376 6 C dxy 97 1.699839 4 N s
250 -1.559188 10 C dyy 174 1.415046 7 O dxy
180 -1.410771 7 O dxy 166 -1.327345 7 O px
150 -1.294936 6 C dxx 153 -1.289533 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340687D+00
MO Center= -4.4D-01, -1.7D+00, -4.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.760589 11 O s 247 -2.046430 10 C dxx
39 1.960740 2 C s 248 -1.672512 10 C dxy
10 -1.552126 1 C s 264 1.548163 11 O py
43 -1.202853 2 C s 165 1.115953 7 O s
235 1.101080 10 C py 97 1.088678 4 N s
Vector 301 Occ=0.000000D+00 E= 7.376937D+00
MO Center= 1.0D+00, -8.0D-01, -9.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.888067 7 O s 262 -5.787678 11 O s
39 4.721257 2 C s 235 -3.617521 10 C py
137 -2.783907 6 C px 166 -2.589554 7 O px
150 -2.460494 6 C dxx 250 2.267886 10 C dyy
264 -2.114370 11 O py 68 -2.079207 3 C s
Vector 302 Occ=0.000000D+00 E= 8.653545D+00
MO Center= -8.4D-01, 7.7D-01, 7.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.070878 3 C s 35 4.993365 2 C s
14 4.631162 1 C s 43 -4.522880 2 C s
64 4.284377 3 C s 39 3.849643 2 C s
237 2.414401 10 C s 52 -2.247314 2 C dzz
47 -2.232247 2 C dxx 50 -2.220653 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824644D+00
MO Center= 4.0D-01, -1.3D-01, -2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.224162 6 C s 132 4.138184 6 C s
233 -3.852932 10 C s 229 -3.438101 10 C s
43 -2.509032 2 C s 150 -2.379198 6 C dxx
68 2.344414 3 C s 144 -2.277462 6 C dxx
149 -2.259868 6 C dzz 6 2.247342 1 C s
Vector 304 Occ=0.000000D+00 E= 8.826536D+00
MO Center= -2.1D+00, 2.9D-01, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.099374 1 C s 6 5.956191 1 C s
14 4.808900 1 C s 43 -4.510537 2 C s
136 -3.612471 6 C s 21 -2.923904 1 C dyy
23 -2.931238 1 C dzz 18 -2.890928 1 C dxx
27 -2.445335 1 C dyy 29 -2.352031 1 C dzz
Vector 305 Occ=0.000000D+00 E= 8.851766D+00
MO Center= 2.3D-01, -2.0D-01, -1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.366109 6 C s 233 6.147944 10 C s
229 4.016660 10 C s 43 -3.488236 2 C s
132 3.284846 6 C s 14 2.947020 1 C s
198 -2.499447 8 N s 244 -2.171133 10 C dyy
68 -2.126997 3 C s 241 -2.131023 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.969765D+00
MO Center= -9.4D-01, 4.1D-01, 7.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.778893 2 C s 68 -6.545481 3 C s
233 -5.703819 10 C s 35 3.813070 2 C s
10 -3.229065 1 C s 64 -3.158262 3 C s
43 -2.612010 2 C s 52 -2.152905 2 C dzz
47 -2.111806 2 C dxx 50 -2.121676 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286939D+01
MO Center= 8.8D-01, 1.3D+00, -3.8D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.489095 4 N s 93 5.889093 4 N s
110 -3.178429 4 N dzz 105 -3.109877 4 N dxx
108 -3.117993 4 N dyy 111 -3.124036 4 N dxx
114 -3.082675 4 N dyy 194 2.998207 8 N s
116 -2.863099 4 N dzz 233 -2.390521 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289687D+01
MO Center= 9.0D-01, -7.3D-01, -3.9D-02, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.672628 8 N s 190 5.899809 8 N s
207 -3.178374 8 N dzz 202 -3.120819 8 N dxx
205 -3.107629 8 N dyy 211 -3.118163 8 N dyy
208 -3.101387 8 N dxx 213 -2.877752 8 N dzz
68 -1.980233 3 C s 101 1.924778 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784575D+01
MO Center= 2.7D+00, 1.6D-01, -2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.640243 7 O s 161 7.301829 7 O s
173 -3.235985 7 O dxx 176 -3.221200 7 O dyy
178 -3.233431 7 O dzz 182 -2.821649 7 O dyy
184 -2.786559 7 O dzz 179 -2.681891 7 O dxx
43 2.591390 2 C s 137 -2.265473 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789274D+01
MO Center= -8.1D-01, -2.0D+00, 1.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.200991 11 O s 258 7.192421 11 O s
273 -3.242885 11 O dyy 270 -3.226511 11 O dxx
275 -3.230474 11 O dzz 235 2.883740 10 C py
276 -2.870170 11 O dxx 281 -2.870234 11 O dzz
279 -2.758166 11 O dyy 39 -2.629758 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546737D+01
MO Center= -9.2D-01, 5.6D-01, 7.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.854133 2 C s 14 6.730040 1 C s
68 5.371807 3 C s 39 4.953256 2 C s
35 4.675820 2 C s 136 3.813883 6 C s
64 3.557526 3 C s 237 3.573251 10 C s
233 3.381293 10 C s 31 -3.356009 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563888D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.721169 1 C s 6 5.410682 1 C s
39 -4.953248 2 C s 2 -4.230903 1 C s
136 -4.063948 6 C s 14 2.918798 1 C s
27 -2.828590 1 C dyy 29 -2.632761 1 C dzz
21 -2.597433 1 C dyy 23 -2.609963 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598478D+01
MO Center= -4.7D-01, 1.4D-01, 4.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.176457 10 C s 68 -4.732932 3 C s
229 3.824695 10 C s 43 -3.584661 2 C s
14 3.561314 1 C s 64 -3.495619 3 C s
225 -3.169952 10 C s 136 3.083309 6 C s
60 2.983741 3 C s 198 -2.630504 8 N s
Vector 314 Occ=0.000000D+00 E= 3.599868D+01
MO Center= 6.9D-01, -3.2D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.449292 6 C s 233 -4.244511 10 C s
132 4.000957 6 C s 43 -3.896677 2 C s
128 -3.685946 6 C s 150 -2.983746 6 C dxx
153 -2.903922 6 C dyy 155 -2.745751 6 C dzz
229 -2.519021 10 C s 149 -2.346997 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.638289D+01
MO Center= -3.4D-01, 2.7D-01, 3.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.644014 2 C s 233 -6.536092 10 C s
68 -5.695970 3 C s 136 -4.974245 6 C s
35 3.713231 2 C s 31 -2.867937 2 C s
43 -2.784010 2 C s 64 -2.641728 3 C s
132 -2.529388 6 C s 14 2.282451 1 C s
Vector 316 Occ=0.000000D+00 E= 5.150885D+01
MO Center= 8.9D-01, 5.1D-01, -3.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.085109 4 N s 194 6.963075 8 N s
89 -3.523251 4 N s 93 3.272017 4 N s
136 -3.136416 6 C s 68 -3.089269 3 C s
111 -2.958398 4 N dxx 114 -2.896291 4 N dyy
186 -2.853747 8 N s 233 -2.767852 10 C s
Vector 317 Occ=0.000000D+00 E= 5.197747D+01
MO Center= 8.9D-01, 3.0D-02, -3.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.103197 8 N s 97 -5.288878 4 N s
186 -3.554753 8 N s 190 3.565495 8 N s
93 -3.190201 4 N s 89 2.882516 4 N s
101 2.837445 4 N s 208 -2.822720 8 N dxx
198 -2.766143 8 N s 211 -2.776348 8 N dyy
Vector 318 Occ=0.000000D+00 E= 6.759060D+01
MO Center= 2.7D+00, 1.8D-01, -2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.804167 7 O s 161 5.009922 7 O s
157 -4.266717 7 O s 43 2.923591 2 C s
156 2.652734 7 O s 182 -2.605723 7 O dyy
184 -2.573384 7 O dzz 137 -2.520667 6 C px
179 -2.506197 7 O dxx 194 -2.358005 8 N s
Vector 319 Occ=0.000000D+00 E= 6.780455D+01
MO Center= -8.3D-01, -2.0D+00, 2.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.463362 11 O s 258 4.921987 11 O s
254 -4.283505 11 O s 235 3.224639 10 C py
39 -3.040894 2 C s 276 -2.680264 11 O dxx
281 -2.674585 11 O dzz 253 2.656558 11 O s
279 -2.595106 11 O dyy 40 -2.341189 2 C px
center of mass
--------------
x = 0.11973720 y = -0.05727646 z = -0.00874452
moments of inertia (a.u.)
------------------
602.200299764144 -150.836343241014 83.774175855651
-150.836343241014 1252.124682733765 3.411288252573
83.774175855651 3.411288252573 1831.532638007259
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.702874 -0.644339 -0.644339 0.585804
1 0 1 0 1.607088 0.948446 0.948446 -0.289804
1 0 0 1 0.083610 0.068661 0.068661 -0.053712
2 2 0 0 -45.723348 -363.335037 -363.335037 680.946727
2 1 1 0 -4.213994 -36.435448 -36.435448 68.656901
2 1 0 1 0.500091 23.108241 23.108241 -45.716391
2 0 2 0 -36.788812 -180.089933 -180.089933 323.391053
2 0 1 1 0.226597 0.640751 0.640751 -1.054905
2 0 0 2 -39.181023 -23.925593 -23.925593 8.670163
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.116698 0.429906 0.339292 0.000549 -0.001422 -0.000159
2 C -2.294849 0.509229 0.173350 -0.000156 0.002236 0.000170
3 C -0.937567 2.657292 0.109700 -0.001556 -0.000644 0.000276
4 N 1.661164 2.682398 -0.072013 -0.000557 -0.001763 -0.000123
5 H 2.623892 4.324723 -0.150117 0.001124 0.001736 -0.000053
6 C 3.126811 0.521492 -0.206571 0.002505 0.001767 -0.000304
7 O 5.407419 0.557574 -0.413723 -0.001676 -0.000333 -0.000296
8 N 1.708682 -1.673218 -0.075553 -0.001152 -0.001439 0.000939
9 H 2.699094 -3.300462 -0.176878 0.000051 0.000446 0.000115
10 C -0.928825 -1.900704 0.051729 0.000719 -0.000575 -0.000246
11 O -1.914751 -3.978833 0.060008 -0.000414 -0.000987 -0.000274
12 H -5.899553 2.329384 0.470017 0.000030 0.000095 0.000011
13 H -5.727107 -0.646032 1.985798 0.000081 0.000414 -0.000031
14 H -5.924439 -0.496514 -1.313984 0.000101 0.000523 -0.000034
15 H -1.809581 4.501625 0.189127 0.000352 -0.000052 0.000010
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.96 |
----------------------------------------
| WALL | 0.21 | 192.47 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -454.29484147 -1.9D-04 0.00207 0.00045 0.00986 0.02363 3497.7
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 1.49643 -0.00076
2 Stretch 1 12 1.08938 0.00008
3 Stretch 1 13 1.08980 -0.00027
4 Stretch 1 14 1.09016 -0.00025
5 Stretch 2 3 1.34503 -0.00063
6 Stretch 2 10 1.46732 0.00119
7 Stretch 3 4 1.37861 0.00071
8 Stretch 3 15 1.08039 -0.00020
9 Stretch 4 5 1.00824 0.00207
10 Stretch 4 6 1.38355 -0.00018
11 Stretch 6 7 1.21197 -0.00165
12 Stretch 6 8 1.38448 0.00136
13 Stretch 8 9 1.00948 -0.00036
14 Stretch 8 10 1.40251 -0.00041
15 Stretch 10 11 1.21719 0.00107
16 Bend 1 2 3 123.92050 -0.00001
17 Bend 1 2 10 118.02114 -0.00031
18 Bend 2 1 12 110.93562 -0.00012
19 Bend 2 1 13 110.93701 0.00006
20 Bend 2 1 14 110.90250 0.00002
21 Bend 2 3 4 122.85828 0.00013
22 Bend 2 3 15 122.30259 0.00009
23 Bend 2 10 8 114.69355 -0.00033
24 Bend 2 10 11 125.02304 0.00020
25 Bend 3 2 10 118.05636 0.00031
26 Bend 3 4 5 121.01090 0.00003
27 Bend 3 4 6 123.69777 0.00002
28 Bend 4 3 15 114.83856 -0.00022
29 Bend 4 6 7 123.35639 0.00023
30 Bend 4 6 8 112.76099 -0.00008
31 Bend 5 4 6 115.28108 -0.00005
32 Bend 6 8 9 115.56181 -0.00011
33 Bend 6 8 10 127.86586 -0.00006
34 Bend 7 6 8 123.88255 -0.00015
35 Bend 8 10 11 120.28326 0.00012
36 Bend 9 8 10 116.48722 0.00016
37 Bend 12 1 13 108.57661 -0.00004
38 Bend 12 1 14 108.46876 -0.00006
39 Bend 13 1 14 106.88541 0.00016
40 Torsion 1 2 3 4 -179.25446 0.00014
41 Torsion 1 2 3 15 0.45831 0.00004
42 Torsion 1 2 10 8 -179.40074 -0.00002
43 Torsion 1 2 10 11 0.45903 0.00002
44 Torsion 2 3 4 5 178.78572 -0.00008
45 Torsion 2 3 4 6 0.00602 -0.00008
46 Torsion 2 10 8 6 -2.99964 -0.00015
47 Torsion 2 10 8 9 -179.47089 0.00001
48 Torsion 3 2 1 12 -2.08171 -0.00003
49 Torsion 3 2 1 13 -122.85069 0.00007
50 Torsion 3 2 1 14 118.52778 -0.00017
51 Torsion 3 2 10 8 1.09431 0.00002
52 Torsion 3 2 10 11 -179.04592 0.00006
53 Torsion 3 4 6 7 178.56917 -0.00008
54 Torsion 3 4 6 8 -1.51663 -0.00004
55 Torsion 4 3 2 10 0.21890 0.00010
56 Torsion 4 6 8 9 179.65421 0.00002
57 Torsion 4 6 8 10 3.15519 0.00017
58 Torsion 5 4 3 15 -0.94675 0.00001
59 Torsion 5 4 6 7 -0.27417 -0.00008
60 Torsion 5 4 6 8 179.64002 -0.00004
61 Torsion 6 4 3 15 -179.72645 0.00001
62 Torsion 6 8 10 11 177.13335 -0.00018
63 Torsion 7 6 8 9 -0.43212 0.00007
64 Torsion 7 6 8 10 -176.93113 0.00022
65 Torsion 9 8 10 11 0.66209 -0.00002
66 Torsion 10 2 1 12 178.44477 0.00001
67 Torsion 10 2 1 13 57.67578 0.00011
68 Torsion 10 2 1 14 -60.94574 -0.00014
69 Torsion 10 2 3 15 179.93167 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.53056E-06
Largest S eigenvalue : 8.05032E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.53D-06 8.05D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 3492.8
Time prior to 1st pass: 3492.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948459527 -8.94D+02 6.14D-05 1.86D-04 3572.7
d= 0,ls=0.0,diis 2 -454.2948716764 -2.57D-05 1.38D-05 1.34D-05 3654.6
d= 0,ls=0.0,diis 3 -454.2948695678 2.11D-06 9.52D-06 3.70D-05 3736.5
d= 0,ls=0.0,diis 4 -454.2948729021 -3.33D-06 2.24D-06 1.12D-06 3818.4
d= 0,ls=0.0,diis 5 -454.2948729867 -8.46D-08 7.98D-07 2.48D-07 3900.4
Total DFT energy = -454.294872986678
One electron energy = -1488.491422377808
Coulomb energy = 655.082650591425
Exchange-Corr. energy = -60.486907581129
Nuclear repulsion energy = 439.600806380834
Numeric. integr. density = 65.999948554514
Total iterative time = 407.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911817D+01
MO Center= 2.9D+00, 3.0D-01, -2.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044137 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911552D+01
MO Center= -1.0D+00, -2.1D+00, 3.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463257 11 O s
262 0.047156 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439529D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457122 4 N s
97 0.058515 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438068D+01
MO Center= 9.1D-01, -8.8D-01, -4.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457107 8 N s
194 0.066378 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033523D+01
MO Center= 1.7D+00, 2.8D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452884 6 C s
136 0.075991 6 C s 132 0.026755 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030180D+01
MO Center= -4.9D-01, -1.0D+00, 2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452866 10 C s
233 0.063073 10 C s 229 0.029144 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025834D+01
MO Center= -5.0D-01, 1.4D+00, 5.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565192 3 C s 60 0.452709 3 C s
68 0.056877 3 C s 64 0.032947 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020948D+01
MO Center= -1.2D+00, 2.7D-01, 9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565163 2 C s 31 0.452626 2 C s
39 0.057347 2 C s 43 -0.051558 2 C s
14 0.047079 1 C s 35 0.033917 2 C s
44 0.025145 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018602D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057009 1 C s 6 0.037591 1 C s
14 0.035167 1 C s 43 -0.034911 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091511D+00
MO Center= 1.6D+00, 9.1D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.332251 7 O s 132 0.246565 6 C s
165 0.220259 7 O s 190 0.195662 8 N s
93 0.186662 4 N s 258 0.130135 11 O s
157 -0.114755 7 O s 136 0.111942 6 C s
128 -0.107232 6 C s 229 0.106375 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059910D+00
MO Center= -2.4D-01, -1.3D+00, -6.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409671 11 O s 262 0.298684 11 O s
229 0.212594 10 C s 161 -0.185585 7 O s
165 -0.147003 7 O s 254 -0.141928 11 O s
233 0.106511 10 C s 225 -0.096501 10 C s
253 -0.092159 11 O s 260 0.091847 11 O py
Vector 12 Occ=2.000000D+00 E=-9.924659D-01
MO Center= 1.0D+00, 7.3D-01, -6.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366944 4 N s 161 -0.280524 7 O s
165 -0.195437 7 O s 64 0.163074 3 C s
97 0.149796 4 N s 89 -0.123523 4 N s
133 -0.121025 6 C px 190 0.121298 8 N s
258 -0.121430 11 O s 129 -0.097470 6 C px
Vector 13 Occ=2.000000D+00 E=-9.401330D-01
MO Center= 7.3D-01, -3.7D-01, -4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420555 8 N s 93 -0.225786 4 N s
194 0.196130 8 N s 258 -0.176004 11 O s
186 -0.143834 8 N s 97 -0.124152 4 N s
262 -0.116383 11 O s 134 -0.095098 6 C py
185 -0.094312 8 N s 230 0.087070 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306427D-01
MO Center= -9.3D-01, 4.8D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335353 2 C s 64 0.227149 3 C s
6 0.195322 1 C s 14 0.139778 1 C s
93 -0.139588 4 N s 39 0.137156 2 C s
43 -0.129227 2 C s 31 -0.127762 2 C s
229 0.105195 10 C s 30 -0.086098 2 C s
Vector 15 Occ=2.000000D+00 E=-7.275756D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309540 1 C s 64 -0.263834 3 C s
132 0.162206 6 C s 94 0.140910 4 N px
10 0.119300 1 C s 2 -0.114246 1 C s
161 -0.101105 7 O s 68 -0.099315 3 C s
90 0.095077 4 N px 36 -0.094576 2 C px
Vector 16 Occ=2.000000D+00 E=-6.914365D-01
MO Center= -3.3D-01, 1.5D-01, 3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.208986 10 C s 6 0.202880 1 C s
35 -0.120836 2 C s 95 0.114105 4 N py
64 0.112758 3 C s 190 0.113033 8 N s
191 0.110605 8 N px 215 0.110325 9 H s
231 -0.099045 10 C py 132 -0.094711 6 C s
Vector 17 Occ=2.000000D+00 E=-6.754919D-01
MO Center= 5.9D-01, 2.3D-03, -3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234377 6 C s 229 -0.214515 10 C s
191 0.168399 8 N px 258 0.146836 11 O s
192 0.141834 8 N py 95 -0.135279 4 N py
64 0.129284 3 C s 262 0.127148 11 O s
118 -0.122959 5 H s 187 0.111530 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842356D-01
MO Center= -1.1D-01, 6.8D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218542 4 N px 35 0.198253 2 C s
65 -0.187814 3 C px 90 0.148024 4 N px
6 -0.137231 1 C s 61 -0.132053 3 C px
118 0.123825 5 H s 98 0.101369 4 N px
191 0.099724 8 N px 215 0.099243 9 H s
Vector 19 Occ=2.000000D+00 E=-5.776797D-01
MO Center= -3.4D-02, 1.3D-01, 8.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165512 6 C py 230 0.165381 10 C px
95 -0.162946 4 N py 37 0.159156 2 C py
191 -0.144252 8 N px 130 0.114101 6 C py
226 0.112406 10 C px 91 -0.111639 4 N py
64 0.109977 3 C s 33 0.109311 2 C py
Vector 20 Occ=2.000000D+00 E=-5.335721D-01
MO Center= 4.0D-01, 3.4D-01, -9.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215546 8 N py 215 -0.176046 9 H s
66 0.149173 3 C py 188 0.147791 8 N py
313 0.136657 15 H s 214 -0.129278 9 H s
95 0.124768 4 N py 65 -0.110160 3 C px
312 0.109491 15 H s 118 0.108483 5 H s
Vector 21 Occ=2.000000D+00 E=-4.947570D-01
MO Center= 7.3D-01, 1.2D-01, -4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.197998 6 C pz 96 0.173585 4 N pz
193 0.173258 8 N pz 197 0.141436 8 N pz
100 0.140257 4 N pz 131 0.131521 6 C pz
232 0.126568 10 C pz 164 0.123157 7 O pz
92 0.114013 4 N pz 189 0.113845 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.855097D-01
MO Center= -9.1D-02, 1.1D-01, 4.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179540 11 O s 262 -0.179193 11 O s
66 0.171708 3 C py 260 0.165953 11 O py
229 0.146714 10 C s 313 0.139357 15 H s
62 0.125775 3 C py 165 -0.125006 7 O s
132 0.120201 6 C s 95 -0.119143 4 N py
Vector 23 Occ=2.000000D+00 E=-4.549298D-01
MO Center= 1.9D+00, 4.0D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.298912 7 O px 165 0.291586 7 O s
161 0.227192 7 O s 158 0.214839 7 O px
133 -0.205596 6 C px 166 0.194707 7 O px
129 -0.140707 6 C px 14 0.136342 1 C s
132 -0.130330 6 C s 43 -0.115832 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414915D-01
MO Center= -1.1D+00, -1.0D+00, 7.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.242902 11 O s 260 0.232669 11 O py
231 -0.180071 10 C py 258 -0.173372 11 O s
256 0.166739 11 O py 264 0.150082 11 O py
259 0.145549 11 O px 8 0.129212 1 C py
227 -0.122266 10 C py 255 0.103627 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386482D-01
MO Center= -1.4D+00, -5.8D-02, 5.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217557 1 C pz 303 -0.158277 14 H s
5 0.155407 1 C pz 293 0.139091 13 H s
13 0.136964 1 C pz 135 -0.128367 6 C pz
38 0.117948 2 C pz 164 -0.116429 7 O pz
302 -0.111939 14 H s 232 0.103405 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.179473D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248912 1 C px 36 -0.239933 2 C px
3 0.171265 1 C px 32 -0.162743 2 C px
40 -0.140128 2 C px 11 0.138004 1 C px
35 0.108910 2 C s 94 -0.102304 4 N px
230 0.093407 10 C px 43 0.092143 2 C s
Vector 27 Occ=2.000000D+00 E=-4.103503D-01
MO Center= -7.3D-01, -6.1D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212882 11 O pz 232 0.200933 10 C pz
265 0.177144 11 O pz 96 -0.146526 4 N pz
257 0.145080 11 O pz 9 -0.142993 1 C pz
193 0.137486 8 N pz 228 0.134899 10 C pz
236 0.121968 10 C pz 100 -0.118429 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.010650D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245733 1 C py 283 0.218547 12 H s
4 0.176655 1 C py 282 0.154980 12 H s
12 0.151697 1 C py 231 0.130761 10 C py
284 0.122304 12 H s 293 -0.109166 13 H s
37 -0.107407 2 C py 259 -0.106004 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718650D-01
MO Center= 4.5D-01, 6.7D-01, -2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208920 4 N pz 164 -0.201713 7 O pz
67 0.194573 3 C pz 100 0.180072 4 N pz
168 -0.169228 7 O pz 71 0.138753 3 C pz
92 0.137404 4 N pz 160 -0.137637 7 O pz
63 0.129059 3 C pz 135 -0.118761 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.094535D-01
MO Center= 1.9D+00, -5.1D-02, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.359358 7 O py 167 0.322201 7 O py
159 0.249626 7 O py 151 0.148791 6 C dxy
259 -0.130023 11 O px 190 0.128928 8 N s
263 -0.115884 11 O px 260 0.104905 11 O py
255 -0.090731 11 O px 264 0.089544 11 O py
Vector 31 Occ=2.000000D+00 E=-3.008674D-01
MO Center= 8.0D-01, -9.1D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.303401 8 N pz 197 0.279898 8 N pz
261 -0.238660 11 O pz 164 -0.213579 7 O pz
265 -0.209002 11 O pz 189 0.200336 8 N pz
168 -0.185812 7 O pz 257 -0.163013 11 O pz
160 -0.146071 7 O pz 201 0.074913 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809293D-01
MO Center= -2.1D-01, -1.4D+00, -1.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327550 11 O px 263 0.305853 11 O px
255 0.228176 11 O px 163 0.181861 7 O py
167 0.170493 7 O py 260 -0.154564 11 O py
264 -0.143584 11 O py 191 0.128187 8 N px
159 0.125826 7 O py 256 -0.106897 11 O py
Vector 33 Occ=2.000000D+00 E=-2.559705D-01
MO Center= -2.1D-01, 4.7D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243430 2 C pz 96 -0.226804 4 N pz
100 -0.227853 4 N pz 42 0.208046 2 C pz
71 0.163706 3 C pz 34 0.160463 2 C pz
67 0.160578 3 C pz 164 0.159211 7 O pz
92 -0.150650 4 N pz 168 0.146519 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.682179D-02
MO Center= -5.0D-01, 2.3D-01, 4.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.585928 2 C pz 75 -0.551065 3 C pz
71 -0.407836 3 C pz 236 0.281485 10 C pz
67 -0.264286 3 C pz 42 0.243292 2 C pz
104 0.221494 4 N pz 232 0.208073 10 C pz
17 -0.194384 1 C pz 265 -0.186617 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.474639D-02
MO Center= -5.0D-03, 2.9D+00, 2.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.406625 1 C s 315 -2.389314 15 H s
237 1.641080 10 C s 74 1.518355 3 C py
43 -1.371362 2 C s 120 -1.058012 5 H s
44 0.978565 2 C px 72 0.612845 3 C s
239 0.601964 10 C py 73 -0.542720 3 C px
Vector 36 Occ=0.000000D+00 E=-5.747720D-03
MO Center= 8.9D-01, 2.1D-02, -7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.627462 2 C pz 139 0.532061 6 C pz
135 0.333155 6 C pz 75 -0.326234 3 C pz
14 -0.323231 1 C s 240 -0.320148 10 C pz
236 -0.303912 10 C pz 43 0.285603 2 C s
168 -0.250994 7 O pz 131 0.219817 6 C pz
Vector 37 Occ=0.000000D+00 E=-3.212168D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.704308 1 C s 43 -4.936837 2 C s
237 2.688806 10 C s 285 -1.593142 12 H s
295 -1.217183 13 H s 305 -1.219804 14 H s
120 1.159436 5 H s 72 -1.053769 3 C s
239 0.900997 10 C py 44 0.832459 2 C px
Vector 38 Occ=0.000000D+00 E= 4.505218D-03
MO Center= 5.9D-01, -7.3D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.854769 2 C s 217 -1.643301 9 H s
315 1.639466 15 H s 101 1.479948 4 N s
14 -1.369657 1 C s 140 -1.359382 6 C s
44 -1.336868 2 C px 237 -1.117542 10 C s
285 1.098528 12 H s 238 0.849565 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562304D-02
MO Center= -3.2D-01, 3.3D-01, -9.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.799983 1 C s 43 -3.671195 2 C s
315 3.247036 15 H s 217 1.975362 9 H s
120 -1.885847 5 H s 72 -1.687900 3 C s
305 -1.683297 14 H s 74 -1.607668 3 C py
295 -1.294001 13 H s 198 1.176304 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830121D-02
MO Center= -1.6D+00, 2.6D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.037334 13 H s 305 -1.851246 14 H s
75 1.130479 3 C pz 46 -0.980110 2 C pz
43 0.582876 2 C s 143 0.544231 6 C pz
240 0.542780 10 C pz 315 -0.464935 15 H s
14 -0.459387 1 C s 104 -0.425974 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.744187D-02
MO Center= -1.2D+00, 7.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.065650 1 C s 43 -9.996908 2 C s
237 4.999821 10 C s 44 3.234762 2 C px
315 3.125825 15 H s 285 -3.093872 12 H s
15 2.496896 1 C px 45 2.242629 2 C py
72 -2.084084 3 C s 101 -2.058468 4 N s
Vector 42 Occ=0.000000D+00 E= 4.654849D-02
MO Center= -7.3D-01, 3.5D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.342254 1 C s 285 4.073624 12 H s
43 -3.870309 2 C s 237 3.135337 10 C s
315 -2.428303 15 H s 44 2.304146 2 C px
198 -1.839686 8 N s 15 1.767475 1 C px
295 -1.741264 13 H s 239 1.429362 10 C py
Vector 43 Occ=0.000000D+00 E= 5.321933D-02
MO Center= -1.2D+00, 1.8D-01, -6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.259273 14 H s 295 3.072881 13 H s
17 -1.734744 1 C pz 46 1.730102 2 C pz
75 -1.315147 3 C pz 240 -1.004726 10 C pz
143 -0.991930 6 C pz 201 0.579772 8 N pz
14 0.418486 1 C s 104 0.399707 4 N pz
Vector 44 Occ=0.000000D+00 E= 6.806069D-02
MO Center= -4.6D-01, 2.9D-01, -6.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.541115 1 C pz 295 -1.373694 13 H s
75 1.277457 3 C pz 305 1.091240 14 H s
143 -0.959873 6 C pz 240 -0.833809 10 C pz
46 -0.815806 2 C pz 43 0.703261 2 C s
14 -0.390070 1 C s 285 0.379576 12 H s
Vector 45 Occ=0.000000D+00 E= 7.216787D-02
MO Center= 5.3D-01, 3.0D-01, 6.9D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.800197 15 H s 43 5.456200 2 C s
285 4.136678 12 H s 72 3.203760 3 C s
74 3.150682 3 C py 101 -2.827196 4 N s
141 -2.766717 6 C px 14 -2.464867 1 C s
44 -1.672385 2 C px 198 -1.567126 8 N s
Vector 46 Occ=0.000000D+00 E= 7.385225D-02
MO Center= -6.3D-01, 7.6D-01, 6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.994578 2 C s 14 -18.162571 1 C s
237 -8.599898 10 C s 44 -8.367612 2 C px
72 6.059432 3 C s 15 -4.886529 1 C px
73 3.165143 3 C px 45 -3.076846 2 C py
101 -3.065060 4 N s 140 2.874291 6 C s
Vector 47 Occ=0.000000D+00 E= 8.232280D-02
MO Center= -1.1D+00, 9.5D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.724168 1 C s 43 -15.561285 2 C s
237 8.962511 10 C s 44 7.711713 2 C px
315 -7.620029 15 H s 74 7.172474 3 C py
15 5.524290 1 C px 239 5.210587 10 C py
140 -5.132080 6 C s 45 2.170263 2 C py
Vector 48 Occ=0.000000D+00 E= 9.315427D-02
MO Center= -5.7D-01, 1.8D+00, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.902626 6 C s 315 -4.863487 15 H s
74 4.503111 3 C py 73 -2.977500 3 C px
120 -2.800584 5 H s 101 -2.417106 4 N s
72 2.262427 3 C s 238 -1.925383 10 C px
237 1.841794 10 C s 44 1.667895 2 C px
Vector 49 Occ=0.000000D+00 E= 9.833096D-02
MO Center= -7.8D-01, 2.8D-01, 2.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.904472 1 C pz 46 -1.077518 2 C pz
294 -1.033044 13 H s 295 -0.999401 13 H s
304 0.967213 14 H s 305 0.683627 14 H s
73 -0.613928 3 C px 140 0.585194 6 C s
43 -0.539649 2 C s 236 -0.446597 10 C pz
Vector 50 Occ=0.000000D+00 E= 1.085841D-01
MO Center= 5.6D-02, -4.1D-01, -7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.812843 8 N s 101 -7.004235 4 N s
73 6.959248 3 C px 43 5.549865 2 C s
14 -5.307132 1 C s 140 -5.167630 6 C s
237 -5.014502 10 C s 120 -4.131109 5 H s
45 4.048677 2 C py 217 3.153807 9 H s
Vector 51 Occ=0.000000D+00 E= 1.126494D-01
MO Center= 8.1D-02, -5.1D-01, 1.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.797758 14 H s 295 -2.722077 13 H s
240 2.652678 10 C pz 143 -1.674287 6 C pz
17 1.649905 1 C pz 46 -1.544577 2 C pz
75 0.938056 3 C pz 238 0.642341 10 C px
14 -0.610371 1 C s 43 0.586705 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141875D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.985064 1 C s 43 -9.312270 2 C s
238 -6.298318 10 C px 285 -4.027070 12 H s
237 3.885695 10 C s 217 3.760339 9 H s
198 3.681334 8 N s 45 3.533905 2 C py
295 -2.650483 13 H s 305 -2.474045 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198963D-01
MO Center= 2.8D-01, 3.4D-01, 4.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.236664 1 C s 140 -7.465389 6 C s
73 6.158357 3 C px 237 4.665097 10 C s
141 4.297634 6 C px 142 -4.230578 6 C py
74 3.392406 3 C py 72 2.830790 3 C s
315 -2.645210 15 H s 266 -2.169016 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222512D-01
MO Center= -1.1D+00, 5.6D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.508903 1 C pz 295 -4.350798 13 H s
305 4.027683 14 H s 43 -3.597942 2 C s
14 1.842716 1 C s 46 -1.486630 2 C pz
45 1.357721 2 C py 44 1.244259 2 C px
238 -1.250444 10 C px 143 1.160819 6 C pz
Vector 55 Occ=0.000000D+00 E= 1.267644D-01
MO Center= -3.3D-01, -3.9D-01, 6.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.153486 2 C s 14 -13.622869 1 C s
238 9.432224 10 C px 45 -9.143746 2 C py
44 -7.577096 2 C px 142 5.354241 6 C py
72 4.584414 3 C s 15 -4.253917 1 C px
285 -3.789636 12 H s 237 -3.228667 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335579D-01
MO Center= 1.4D-01, -2.0D-01, -3.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.381117 1 C s 140 -7.622623 6 C s
315 4.439307 15 H s 73 4.319503 3 C px
141 4.327672 6 C px 237 4.100759 10 C s
120 -3.541142 5 H s 238 3.352509 10 C px
16 -3.205122 1 C py 305 -2.984664 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417599D-01
MO Center= 8.2D-02, 8.5D-01, -2.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.794638 2 C s 14 -10.988597 1 C s
315 -8.763912 15 H s 72 8.704842 3 C s
74 5.439960 3 C py 103 -5.321430 4 N py
217 -4.141118 9 H s 68 -3.907834 3 C s
142 -3.647784 6 C py 285 3.451861 12 H s
Vector 58 Occ=0.000000D+00 E= 1.441685D-01
MO Center= -9.7D-01, -3.0D-02, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.683391 2 C pz 240 -3.536915 10 C pz
75 -3.203106 3 C pz 17 -2.461826 1 C pz
43 -1.528134 2 C s 14 1.287215 1 C s
315 1.135702 15 H s 44 0.826379 2 C px
74 -0.814915 3 C py 72 -0.787646 3 C s
Vector 59 Occ=0.000000D+00 E= 1.533550D-01
MO Center= -1.4D+00, 4.0D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.333233 2 C s 14 11.654614 1 C s
140 7.804143 6 C s 285 -6.653823 12 H s
16 4.762660 1 C py 73 4.636439 3 C px
72 -4.445733 3 C s 315 3.886680 15 H s
101 -3.087376 4 N s 237 2.829503 10 C s
Vector 60 Occ=0.000000D+00 E= 1.617568D-01
MO Center= -9.3D-01, 7.9D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.993933 12 H s 43 6.918926 2 C s
315 6.583057 15 H s 74 -6.432842 3 C py
14 -5.715875 1 C s 140 -5.458312 6 C s
15 -4.872134 1 C px 142 -4.078091 6 C py
101 3.854829 4 N s 102 3.570456 4 N px
Vector 61 Occ=0.000000D+00 E= 1.727112D-01
MO Center= -8.4D-01, -2.0D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.929411 2 C s 14 -19.744805 1 C s
44 -10.436686 2 C px 237 -9.622674 10 C s
239 -6.189406 10 C py 15 -5.427939 1 C px
140 5.226193 6 C s 72 5.092375 3 C s
142 -4.988182 6 C py 74 -3.810662 3 C py
Vector 62 Occ=0.000000D+00 E= 1.739999D-01
MO Center= -1.3D+00, 8.6D-02, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.375821 2 C s 14 -8.851113 1 C s
44 -5.124219 2 C px 305 -5.142331 14 H s
237 -4.445791 10 C s 295 4.309016 13 H s
17 -3.634594 1 C pz 239 -2.929019 10 C py
15 -2.505080 1 C px 72 2.386630 3 C s
Vector 63 Occ=0.000000D+00 E= 1.809923D-01
MO Center= -5.1D-01, -1.4D-01, -2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.249951 1 C s 43 -11.238413 2 C s
238 8.755444 10 C px 45 7.232586 2 C py
198 -6.955678 8 N s 15 6.279669 1 C px
16 -5.877233 1 C py 237 5.174870 10 C s
285 5.113560 12 H s 142 -3.685162 6 C py
Vector 64 Occ=0.000000D+00 E= 1.958224D-01
MO Center= -5.9D-01, 3.4D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -40.465540 2 C s 14 37.912112 1 C s
44 20.964097 2 C px 237 19.645455 10 C s
15 8.443077 1 C px 45 6.936695 2 C py
72 -6.616951 3 C s 238 -6.557153 10 C px
239 6.223691 10 C py 101 -4.815677 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979177D-01
MO Center= 4.5D-01, 4.3D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.374754 4 N s 140 -7.228863 6 C s
198 6.934424 8 N s 14 -6.249223 1 C s
136 -5.086699 6 C s 43 4.914815 2 C s
73 -4.708998 3 C px 74 4.548747 3 C py
315 -4.216013 15 H s 39 3.087335 2 C s
Vector 66 Occ=0.000000D+00 E= 2.003852D-01
MO Center= -1.1D+00, 1.7D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.499703 1 C s 43 -8.516730 2 C s
44 5.056006 2 C px 237 4.623941 10 C s
101 -2.253636 4 N s 294 -2.173850 13 H s
304 2.122209 14 H s 15 2.061752 1 C px
75 -2.041963 3 C pz 240 1.742185 10 C pz
Vector 67 Occ=0.000000D+00 E= 2.055270D-01
MO Center= -1.4D+00, 1.8D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.391138 1 C s 43 -66.976068 2 C s
237 31.839527 10 C s 44 29.078348 2 C px
15 14.896197 1 C px 72 -14.201314 3 C s
45 13.348060 2 C py 140 -12.046874 6 C s
239 5.329319 10 C py 199 5.209947 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117099D-01
MO Center= 4.4D-02, 2.6D-01, 6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 15.106339 6 C s 14 -11.302505 1 C s
238 -11.202154 10 C px 73 -9.544766 3 C px
72 -7.143383 3 C s 74 -5.780184 3 C py
198 5.613997 8 N s 237 -5.579341 10 C s
102 -5.521985 4 N px 285 -5.361437 12 H s
Vector 69 Occ=0.000000D+00 E= 2.128288D-01
MO Center= 7.9D-01, -1.0D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.290040 1 C s 43 -7.490847 2 C s
237 5.442989 10 C s 140 -4.790630 6 C s
44 3.858390 2 C px 15 3.264277 1 C px
201 -2.994130 8 N pz 46 -2.706501 2 C pz
73 2.525295 3 C px 238 2.457657 10 C px
Vector 70 Occ=0.000000D+00 E= 2.345423D-01
MO Center= 4.1D-02, 7.7D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.525766 1 C s 43 -20.122670 2 C s
140 -17.098325 6 C s 73 8.459859 3 C px
45 6.684427 2 C py 44 6.624655 2 C px
15 6.549517 1 C px 72 -6.228312 3 C s
198 6.141464 8 N s 315 5.922537 15 H s
Vector 71 Occ=0.000000D+00 E= 2.408208D-01
MO Center= 9.6D-02, 1.0D-01, 1.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.192498 4 N s 14 -6.405203 1 C s
74 5.702232 3 C py 73 -5.321677 3 C px
315 -5.152414 15 H s 45 -4.023415 2 C py
136 -3.954898 6 C s 43 2.812915 2 C s
238 -2.208913 10 C px 198 2.148875 8 N s
Vector 72 Occ=0.000000D+00 E= 2.437911D-01
MO Center= -4.7D-01, -1.2D-01, 6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.363004 1 C s 43 -21.322629 2 C s
73 8.258183 3 C px 44 7.815389 2 C px
45 7.527990 2 C py 237 7.359828 10 C s
140 -6.582019 6 C s 200 -6.459044 8 N py
15 6.306533 1 C px 238 -6.088866 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610301D-01
MO Center= -6.8D-02, 3.7D-01, 4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.403776 2 C s 14 -12.119945 1 C s
140 -8.713199 6 C s 238 6.646200 10 C px
198 -5.945332 8 N s 237 -5.496768 10 C s
74 -5.373490 3 C py 44 -4.309209 2 C px
285 4.266585 12 H s 72 3.783224 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630753D-01
MO Center= 1.5D+00, -3.9D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.253887 2 C s 14 -5.070045 1 C s
44 -2.804997 2 C px 237 -2.305671 10 C s
46 -2.122943 2 C pz 240 1.920779 10 C pz
172 -1.888232 7 O pz 143 1.842736 6 C pz
17 1.551786 1 C pz 45 -1.530226 2 C py
Vector 75 Occ=0.000000D+00 E= 2.715365D-01
MO Center= 7.0D-01, -2.3D-01, -9.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.279513 2 C s 14 -14.817983 1 C s
44 -12.063032 2 C px 198 9.722072 8 N s
237 -9.375528 10 C s 238 6.933546 10 C px
45 -6.355145 2 C py 101 -6.188785 4 N s
140 -5.711003 6 C s 73 5.127539 3 C px
Vector 76 Occ=0.000000D+00 E= 2.866393D-01
MO Center= 8.5D-01, 7.0D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.283133 4 N s 198 -10.070196 8 N s
238 6.900372 10 C px 74 -6.207763 3 C py
72 -6.089867 3 C s 73 -5.385827 3 C px
315 5.213504 15 H s 43 -4.457671 2 C s
103 3.677911 4 N py 102 -3.583727 4 N px
Vector 77 Occ=0.000000D+00 E= 2.982237D-01
MO Center= 4.9D-01, 8.4D-01, -1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.807070 8 N s 74 -13.262777 3 C py
315 11.103812 15 H s 14 -9.662502 1 C s
103 8.781266 4 N py 237 -7.843953 10 C s
238 -5.925793 10 C px 45 4.671194 2 C py
119 -4.539721 5 H s 142 4.350305 6 C py
Vector 78 Occ=0.000000D+00 E= 3.029757D-01
MO Center= -4.0D-01, -6.7D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.188724 1 C s 238 9.005317 10 C px
198 -6.286528 8 N s 74 5.657165 3 C py
216 5.538509 9 H s 200 5.403193 8 N py
15 4.884499 1 C px 140 -4.849192 6 C s
237 4.723198 10 C s 199 -4.640875 8 N px
Vector 79 Occ=0.000000D+00 E= 3.042665D-01
MO Center= -2.4D-01, -1.4D+00, -5.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.651196 3 C px 140 -9.410256 6 C s
45 8.215195 2 C py 101 -8.099732 4 N s
14 7.715584 1 C s 239 -6.518568 10 C py
233 -6.384501 10 C s 198 5.917431 8 N s
136 -5.445063 6 C s 141 5.155167 6 C px
Vector 80 Occ=0.000000D+00 E= 3.177090D-01
MO Center= 5.1D-02, -9.3D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.971977 2 C px 240 -4.318929 10 C pz
101 -4.196795 4 N s 10 -3.373408 1 C s
140 -3.214343 6 C s 43 -3.015962 2 C s
46 2.818935 2 C pz 103 -2.309863 4 N py
119 2.266010 5 H s 15 2.241695 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187401D-01
MO Center= -1.7D-01, -4.0D-03, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.645596 2 C px 43 -9.318701 2 C s
101 -6.719476 4 N s 14 6.566045 1 C s
140 -6.076832 6 C s 103 -5.225323 4 N py
10 -5.134634 1 C s 119 4.734310 5 H s
15 4.421462 1 C px 237 4.409532 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283200D-01
MO Center= 1.6D-01, 1.3D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.220705 1 C s 43 -16.569653 2 C s
237 9.229337 10 C s 142 7.842195 6 C py
199 6.479278 8 N px 72 -5.543229 3 C s
102 -5.231856 4 N px 39 -4.340943 2 C s
103 -3.893905 4 N py 10 3.831384 1 C s
Vector 83 Occ=0.000000D+00 E= 3.412130D-01
MO Center= 1.2D+00, -8.8D-02, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.599543 1 C s 140 -25.875352 6 C s
43 -22.534025 2 C s 44 19.546219 2 C px
237 18.503222 10 C s 141 11.112282 6 C px
15 6.627395 1 C px 45 5.596537 2 C py
39 -4.492663 2 C s 199 4.198442 8 N px
Vector 84 Occ=0.000000D+00 E= 3.572080D-01
MO Center= 3.1D-01, -1.1D-01, -1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.523280 2 C s 14 -14.978918 1 C s
238 12.096694 10 C px 72 7.892717 3 C s
140 -6.569266 6 C s 102 5.767261 4 N px
44 -5.652152 2 C px 200 5.507560 8 N py
169 -5.278858 7 O s 74 5.107881 3 C py
Vector 85 Occ=0.000000D+00 E= 3.642354D-01
MO Center= -4.6D-01, -4.5D-01, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.986090 11 O s 74 7.818282 3 C py
200 -7.212480 8 N py 14 6.257247 1 C s
103 -5.714060 4 N py 45 -5.665086 2 C py
198 5.532294 8 N s 216 -5.391191 9 H s
142 4.902408 6 C py 237 4.755890 10 C s
Vector 86 Occ=0.000000D+00 E= 3.700072D-01
MO Center= 1.3D-01, -3.2D-01, 1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.517545 2 C s 14 -15.126630 1 C s
103 -9.580982 4 N py 44 -9.347674 2 C px
200 -8.094184 8 N py 237 -8.004666 10 C s
45 -6.429992 2 C py 238 6.352474 10 C px
72 5.811996 3 C s 198 -5.458558 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959055D-01
MO Center= 2.5D-01, -2.4D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.205990 2 C s 74 -6.939011 3 C py
169 -6.037305 7 O s 73 5.601039 3 C px
315 5.541993 15 H s 44 -5.424224 2 C px
239 -5.049815 10 C py 266 -4.616784 11 O s
198 3.898324 8 N s 39 -3.733785 2 C s
Vector 88 Occ=0.000000D+00 E= 4.199831D-01
MO Center= 3.5D-01, -4.5D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.005501 2 C s 14 36.338317 1 C s
44 17.424262 2 C px 237 16.439780 10 C s
169 10.777562 7 O s 72 -9.736224 3 C s
15 7.944981 1 C px 140 -7.544143 6 C s
45 6.674374 2 C py 266 -6.033916 11 O s
Vector 89 Occ=0.000000D+00 E= 4.236995D-01
MO Center= -2.0D+00, 5.1D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.253163 1 C pz 305 2.109776 14 H s
295 -1.964678 13 H s 304 1.920039 14 H s
294 -1.843348 13 H s 233 -1.379670 10 C s
46 -1.217211 2 C pz 14 -1.115075 1 C s
238 -1.097541 10 C px 303 -0.992540 14 H s
Vector 90 Occ=0.000000D+00 E= 4.477723D-01
MO Center= -7.3D-01, 4.5D-01, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.997811 2 C s 14 -9.417111 1 C s
68 -8.867711 3 C s 233 8.699119 10 C s
72 6.633876 3 C s 101 6.480383 4 N s
198 -5.541643 8 N s 39 5.389455 2 C s
44 -5.206568 2 C px 103 -4.886370 4 N py
Vector 91 Occ=0.000000D+00 E= 4.531502D-01
MO Center= -1.1D+00, -1.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.111464 1 C s 43 -47.098178 2 C s
237 23.379849 10 C s 44 20.376457 2 C px
140 -11.943739 6 C s 15 11.236353 1 C px
45 10.745430 2 C py 39 9.354672 2 C s
72 -8.050481 3 C s 68 -7.467556 3 C s
Vector 92 Occ=0.000000D+00 E= 4.603413D-01
MO Center= 3.6D-01, 2.1D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.409741 3 C s 199 7.649346 8 N px
233 7.062089 10 C s 14 4.874407 1 C s
10 -4.721884 1 C s 73 4.228104 3 C px
102 4.143784 4 N px 266 4.119846 11 O s
140 -4.076699 6 C s 119 -3.555336 5 H s
Vector 93 Occ=0.000000D+00 E= 4.719247D-01
MO Center= -8.7D-01, 4.2D-01, 1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.972891 2 C s 14 -5.699304 1 C s
44 -3.614705 2 C px 136 -3.484383 6 C s
68 3.426122 3 C s 237 -3.126875 10 C s
198 2.652381 8 N s 10 -2.236065 1 C s
45 -2.012570 2 C py 17 -1.762006 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.879332D-01
MO Center= -2.0D+00, 7.6D-03, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.029254 1 C s 43 -13.544050 2 C s
238 -6.866950 10 C px 136 -6.281397 6 C s
237 5.813637 10 C s 266 -5.709154 11 O s
44 5.063560 2 C px 233 5.059594 10 C s
16 4.604089 1 C py 285 -4.372139 12 H s
Vector 95 Occ=0.000000D+00 E= 5.069822D-01
MO Center= -7.0D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.179810 2 C s 43 6.143690 2 C s
102 3.766087 4 N px 73 3.564267 3 C px
140 -3.567992 6 C s 238 3.546016 10 C px
69 3.519546 3 C px 136 3.366032 6 C s
101 -3.314217 4 N s 41 2.929989 2 C py
Vector 96 Occ=0.000000D+00 E= 5.184582D-01
MO Center= -1.6D+00, 1.6D-01, -2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.855069 2 C s 14 -5.526869 1 C s
44 -4.303960 2 C px 237 -3.117138 10 C s
46 -2.946028 2 C pz 140 -2.663851 6 C s
136 -2.469087 6 C s 17 2.322311 1 C pz
238 2.309806 10 C px 13 -2.189567 1 C pz
Vector 97 Occ=0.000000D+00 E= 5.237919D-01
MO Center= -1.0D+00, 1.2D+00, 2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.145064 2 C s 14 -3.388342 1 C s
44 -1.803338 2 C px 71 1.739844 3 C pz
237 -1.533378 10 C s 304 1.521260 14 H s
294 -1.432387 13 H s 75 -1.179054 3 C pz
136 -1.151298 6 C s 45 -1.124992 2 C py
Vector 98 Occ=0.000000D+00 E= 5.308791D-01
MO Center= -4.8D-01, 2.0D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.253133 2 C s 14 -17.622985 1 C s
44 -10.839203 2 C px 136 -9.001644 6 C s
237 -8.267450 10 C s 45 -6.761226 2 C py
101 6.746427 4 N s 68 -6.362437 3 C s
200 6.220799 8 N py 140 -5.655796 6 C s
Vector 99 Occ=0.000000D+00 E= 5.363936D-01
MO Center= -5.3D-01, 8.2D-01, 8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.551036 10 C s 73 -8.988330 3 C px
101 8.220996 4 N s 140 8.127224 6 C s
198 -7.536694 8 N s 68 -7.122968 3 C s
136 6.593231 6 C s 314 -4.830379 15 H s
103 4.628634 4 N py 45 -4.399129 2 C py
Vector 100 Occ=0.000000D+00 E= 5.573240D-01
MO Center= -2.1D+00, 7.8D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.247541 2 C s 10 -19.176849 1 C s
14 -18.896484 1 C s 237 -10.065389 10 C s
44 -8.109560 2 C px 101 -6.159598 4 N s
72 6.087961 3 C s 6 5.973012 1 C s
68 5.096294 3 C s 239 -4.838402 10 C py
Vector 101 Occ=0.000000D+00 E= 5.643720D-01
MO Center= -1.4D-01, -1.4D-01, 4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.929443 2 C s 14 -10.421763 1 C s
101 -9.536737 4 N s 44 -8.428368 2 C px
198 -8.202490 8 N s 238 7.154375 10 C px
68 5.979144 3 C s 72 5.659576 3 C s
233 5.649978 10 C s 119 5.070879 5 H s
Vector 102 Occ=0.000000D+00 E= 5.745720D-01
MO Center= -1.2D+00, -3.5D-01, 8.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.052423 2 C s 14 -2.676093 1 C s
44 -2.563577 2 C px 13 2.423842 1 C pz
101 -2.408684 4 N s 198 -2.262274 8 N s
305 -2.248137 14 H s 294 -2.107168 13 H s
238 2.018745 10 C px 295 1.971414 13 H s
Vector 103 Occ=0.000000D+00 E= 5.852651D-01
MO Center= -1.9D-01, -7.3D-02, 7.6D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.599841 2 C s 14 -4.085220 1 C s
44 -3.120385 2 C px 198 -2.465922 8 N s
39 -2.303352 2 C s 238 2.220426 10 C px
13 -2.119797 1 C pz 72 2.021062 3 C s
233 1.939311 10 C s 237 -1.946320 10 C s
Vector 104 Occ=0.000000D+00 E= 5.916792D-01
MO Center= -1.3D+00, -1.3D-01, 5.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.009492 10 C s 198 -7.769765 8 N s
39 -6.622672 2 C s 12 3.329535 1 C py
136 2.977022 6 C s 238 2.882581 10 C px
229 -2.807795 10 C s 194 -2.461387 8 N s
140 2.209683 6 C s 284 -2.123919 12 H s
Vector 105 Occ=0.000000D+00 E= 6.001829D-01
MO Center= -7.7D-01, 1.7D+00, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.126252 3 C s 74 10.586071 3 C py
101 -8.547840 4 N s 237 7.727036 10 C s
14 7.644503 1 C s 140 7.225116 6 C s
43 -7.014436 2 C s 314 -6.856519 15 H s
315 -6.353371 15 H s 136 5.629888 6 C s
Vector 106 Occ=0.000000D+00 E= 6.102853D-01
MO Center= 1.1D-01, 2.7D-01, -7.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.792949 2 C s 136 -4.475375 6 C s
14 -3.948138 1 C s 74 2.664286 3 C py
103 -2.163383 4 N py 237 -2.079823 10 C s
315 -2.010405 15 H s 101 1.990226 4 N s
39 1.846630 2 C s 44 -1.805767 2 C px
Vector 107 Occ=0.000000D+00 E= 6.145691D-01
MO Center= -3.4D-01, 1.0D-01, 9.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.154769 6 C s 14 14.746234 1 C s
43 -14.544529 2 C s 39 -9.464479 2 C s
198 -8.325515 8 N s 237 7.492932 10 C s
10 6.893044 1 C s 45 6.182614 2 C py
101 -5.338203 4 N s 44 5.008400 2 C px
Vector 108 Occ=0.000000D+00 E= 6.231233D-01
MO Center= -8.1D-01, 2.9D-01, -1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.017717 2 C s 14 3.663648 1 C s
237 1.991603 10 C s 42 -1.892047 2 C pz
46 1.887064 2 C pz 44 1.708674 2 C px
199 1.494953 8 N px 103 1.391018 4 N py
72 -1.369471 3 C s 101 -1.316237 4 N s
Vector 109 Occ=0.000000D+00 E= 6.337999D-01
MO Center= 8.4D-01, 5.0D-01, 6.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.205133 2 C s 14 -13.242568 1 C s
136 -9.109430 6 C s 199 -8.009296 8 N px
102 7.356893 4 N px 44 -7.065832 2 C px
237 -7.061643 10 C s 142 -6.865706 6 C py
72 6.780469 3 C s 198 -5.676613 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414098D-01
MO Center= 6.7D-01, 2.4D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 18.972388 6 C s 10 -9.991258 1 C s
39 9.904414 2 C s 14 -8.935601 1 C s
140 7.445882 6 C s 169 -5.737780 7 O s
132 -5.492918 6 C s 238 -3.829219 10 C px
304 3.423979 14 H s 294 3.384016 13 H s
Vector 111 Occ=0.000000D+00 E= 6.568732D-01
MO Center= 1.7D-01, 1.1D-01, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.183985 10 C s 43 12.614722 2 C s
68 8.963143 3 C s 101 -7.988842 4 N s
238 7.018460 10 C px 72 4.992090 3 C s
44 -4.418947 2 C px 198 -4.439177 8 N s
229 -4.403982 10 C s 199 4.211970 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692800D-01
MO Center= -6.1D-01, -2.6D-01, 8.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.653669 2 C s 10 9.328931 1 C s
266 -6.468182 11 O s 233 6.238723 10 C s
74 5.838811 3 C py 40 4.609003 2 C px
45 -4.046655 2 C py 68 4.026870 3 C s
234 -3.792601 10 C px 314 -3.598083 15 H s
Vector 113 Occ=0.000000D+00 E= 6.831820D-01
MO Center= -3.8D-01, -3.4D-02, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.087407 10 C s 39 10.208220 2 C s
14 -6.840974 1 C s 200 6.839808 8 N py
103 6.006456 4 N py 44 5.715897 2 C px
119 -5.541961 5 H s 216 5.234025 9 H s
40 4.805830 2 C px 140 -4.623048 6 C s
Vector 114 Occ=0.000000D+00 E= 6.917069D-01
MO Center= 1.1D-01, 7.4D-01, -2.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.603729 2 C px 68 -3.876966 3 C s
137 -2.580821 6 C px 39 2.528580 2 C s
304 2.446762 14 H s 238 -2.197357 10 C px
41 2.090383 2 C py 101 -1.994013 4 N s
14 -1.962740 1 C s 140 -1.954595 6 C s
Vector 115 Occ=0.000000D+00 E= 6.970839D-01
MO Center= -2.1D-01, 3.4D-01, 8.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.139122 8 N py 216 7.532833 9 H s
103 6.801360 4 N py 68 6.635474 3 C s
119 -6.258064 5 H s 238 6.277444 10 C px
10 -5.554887 1 C s 233 -5.481139 10 C s
101 5.280373 4 N s 198 -4.976261 8 N s
Vector 116 Occ=0.000000D+00 E= 7.106739D-01
MO Center= 3.0D-01, -5.9D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.438442 8 N s 14 2.067972 1 C s
46 -1.817131 2 C pz 140 -1.720347 6 C s
201 -1.717407 8 N pz 240 1.513209 10 C pz
97 -1.258459 4 N s 233 1.099331 10 C s
41 1.079726 2 C py 68 -1.015440 3 C s
Vector 117 Occ=0.000000D+00 E= 7.124591D-01
MO Center= 3.4D-01, -1.2D-01, -8.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.562828 8 N s 39 7.915102 2 C s
140 -6.240002 6 C s 68 -5.478210 3 C s
101 -5.410430 4 N s 41 5.320585 2 C py
70 4.576318 3 C py 97 -4.596138 4 N s
10 -3.976783 1 C s 138 3.766063 6 C py
Vector 118 Occ=0.000000D+00 E= 7.348785D-01
MO Center= 8.0D-01, 2.6D-01, -4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.390673 1 C s 43 -17.757581 2 C s
140 -13.800000 6 C s 237 12.779408 10 C s
44 11.143003 2 C px 198 -6.830202 8 N s
101 6.523680 4 N s 233 6.361428 10 C s
15 5.301327 1 C px 68 5.018327 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511180D-01
MO Center= 5.6D-02, -5.9D-02, 4.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.160828 2 C s 43 12.780987 2 C s
68 -12.824614 3 C s 40 7.403372 2 C px
103 -7.287981 4 N py 198 -7.156327 8 N s
97 6.912078 4 N s 235 -6.672951 10 C py
72 5.977855 3 C s 14 -5.746034 1 C s
Vector 120 Occ=0.000000D+00 E= 7.708313D-01
MO Center= 3.9D-01, 1.3D-02, -7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.474261 8 N s 68 2.182067 3 C s
101 -1.892813 4 N s 39 -1.832309 2 C s
103 1.417407 4 N py 46 -1.207479 2 C pz
240 1.126979 10 C pz 201 -1.109343 8 N pz
17 1.056830 1 C pz 70 -1.023062 3 C py
Vector 121 Occ=0.000000D+00 E= 7.777928D-01
MO Center= 3.2D-01, 1.2D+00, -8.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.078068 4 N pz 101 -1.457941 4 N s
100 -1.139033 4 N pz 198 1.131385 8 N s
42 1.112394 2 C pz 75 -1.089855 3 C pz
71 -1.023389 3 C pz 97 1.026949 4 N s
143 -0.905141 6 C pz 43 -0.771395 2 C s
Vector 122 Occ=0.000000D+00 E= 7.920636D-01
MO Center= 4.7D-01, 6.4D-01, 8.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.036186 8 N s 101 14.046458 4 N s
68 -9.614232 3 C s 103 -8.604876 4 N py
97 -8.126985 4 N s 233 5.852284 10 C s
45 -5.720553 2 C py 199 5.351972 8 N px
119 5.254731 5 H s 70 5.129223 3 C py
Vector 123 Occ=0.000000D+00 E= 8.098793D-01
MO Center= 3.2D-02, -1.3D-01, -1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.211966 1 C s 43 -8.343866 2 C s
10 -5.404921 1 C s 101 -4.572200 4 N s
39 4.204077 2 C s 44 4.188895 2 C px
237 3.776542 10 C s 40 -3.632644 2 C px
169 3.172416 7 O s 136 -3.125068 6 C s
Vector 124 Occ=0.000000D+00 E= 8.126909D-01
MO Center= -1.1D-01, 2.7D-01, 2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.747317 1 C s 43 -14.535768 2 C s
39 9.302025 2 C s 10 -8.270763 1 C s
237 7.687939 10 C s 44 7.527518 2 C px
101 -6.332588 4 N s 97 5.645927 4 N s
233 -5.429890 10 C s 140 -5.061707 6 C s
Vector 125 Occ=0.000000D+00 E= 8.333173D-01
MO Center= -1.5D+00, 2.2D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.641119 10 C s 101 1.936017 4 N s
198 -1.776940 8 N s 97 -1.631204 4 N s
200 -1.367296 8 N py 41 1.349140 2 C py
140 1.244570 6 C s 194 1.135786 8 N s
45 -1.022985 2 C py 266 -0.970451 11 O s
Vector 126 Occ=0.000000D+00 E= 8.408257D-01
MO Center= -2.5D-01, 1.1D-01, 2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.303502 2 C s 233 -10.556047 10 C s
14 6.139200 1 C s 140 -6.121471 6 C s
10 -4.915967 1 C s 97 4.439787 4 N s
73 4.208169 3 C px 169 -3.780810 7 O s
41 -3.730193 2 C py 137 3.652157 6 C px
Vector 127 Occ=0.000000D+00 E= 8.586644D-01
MO Center= -3.0D-01, 6.1D-01, 2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.729747 1 C s 69 -6.906216 3 C px
39 -6.480307 2 C s 138 5.937927 6 C py
198 5.446550 8 N s 234 5.472812 10 C px
41 -4.982101 2 C py 98 -4.524957 4 N px
40 4.102669 2 C px 97 4.044482 4 N s
Vector 128 Occ=0.000000D+00 E= 8.925586D-01
MO Center= -6.8D-01, 2.2D-01, 9.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.914063 10 C py 262 1.544312 11 O s
43 -1.478969 2 C s 39 -1.418703 2 C s
14 1.311897 1 C s 266 1.306735 11 O s
97 1.289007 4 N s 138 -1.083021 6 C py
10 0.992036 1 C s 237 0.928458 10 C s
Vector 129 Occ=0.000000D+00 E= 9.031569D-01
MO Center= 1.0D-01, -8.2D-02, -8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.096845 8 N s 10 8.439757 1 C s
97 7.761771 4 N s 266 5.844366 11 O s
262 5.352915 11 O s 235 5.220242 10 C py
233 -4.899551 10 C s 138 -4.384986 6 C py
234 4.340218 10 C px 39 -4.221949 2 C s
Vector 130 Occ=0.000000D+00 E= 9.174821D-01
MO Center= -4.2D-01, -9.1D-02, 3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.985807 8 N s 14 5.661530 1 C s
138 4.436856 6 C py 43 -3.972635 2 C s
237 3.939231 10 C s 233 -3.683251 10 C s
40 3.565794 2 C px 97 -3.575300 4 N s
234 -3.299277 10 C px 199 3.115401 8 N px
Vector 131 Occ=0.000000D+00 E= 9.466832D-01
MO Center= 8.7D-02, -2.7D-01, -1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.176396 1 C s 43 -12.898893 2 C s
194 12.333991 8 N s 39 -9.715291 2 C s
234 -8.761215 10 C px 136 -7.623328 6 C s
137 7.507210 6 C px 44 6.842674 2 C px
140 -6.850364 6 C s 10 6.772185 1 C s
Vector 132 Occ=0.000000D+00 E= 9.676169D-01
MO Center= -1.2D+00, 5.1D-01, 9.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.897938 2 C pz 71 -1.492933 3 C pz
86 1.300191 3 C dyz 100 1.121944 4 N pz
236 -0.816582 10 C pz 13 -0.810953 1 C pz
233 -0.691788 10 C s 69 -0.633742 3 C px
40 0.625755 2 C px 197 0.590108 8 N pz
Vector 133 Occ=0.000000D+00 E= 9.929338D-01
MO Center= -9.2D-02, 2.3D-01, -1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.002769 8 N pz 14 -1.466132 1 C s
71 1.338180 3 C pz 154 1.298443 6 C dyz
43 1.195630 2 C s 100 -1.096142 4 N pz
194 -0.980302 8 N s 13 0.937754 1 C pz
39 0.905232 2 C s 28 -0.899861 1 C dyz
Vector 134 Occ=0.000000D+00 E= 9.986217D-01
MO Center= -5.9D-01, 7.0D-01, 3.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.925543 3 C s 97 -10.845299 4 N s
40 -9.445532 2 C px 39 -6.670630 2 C s
234 5.611351 10 C px 41 -5.165514 2 C py
70 -4.978918 3 C py 43 4.945959 2 C s
14 -4.086542 1 C s 169 -4.029793 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019397D+00
MO Center= -6.4D-01, 4.0D-01, 3.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.238293 10 C s 10 -8.117234 1 C s
97 -6.801634 4 N s 40 -6.623113 2 C px
136 6.565751 6 C s 69 6.269556 3 C px
41 6.190538 2 C py 68 5.667842 3 C s
235 4.319313 10 C py 102 3.303547 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046884D+00
MO Center= -6.5D-01, 1.0D-01, 9.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.357701 1 C s 40 3.137975 2 C px
233 -2.797584 10 C s 194 2.067378 8 N s
251 -1.672484 10 C dyz 43 -1.567055 2 C s
68 -1.457643 3 C s 235 -1.379545 10 C py
14 1.359025 1 C s 41 -1.364310 2 C py
Vector 137 Occ=0.000000D+00 E= 1.048584D+00
MO Center= -1.2D+00, -1.2D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.742311 2 C px 10 9.013048 1 C s
233 -7.828543 10 C s 194 6.438628 8 N s
68 -6.047712 3 C s 235 -5.039125 10 C py
39 4.335516 2 C s 70 4.132919 3 C py
169 3.515580 7 O s 43 -3.494130 2 C s
Vector 138 Occ=0.000000D+00 E= 1.066694D+00
MO Center= 2.7D-01, -2.2D-01, -4.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.767928 1 C pz 100 -1.437504 4 N pz
42 -1.215143 2 C pz 197 -1.101398 8 N pz
168 1.009136 7 O pz 265 0.974995 11 O pz
71 0.867940 3 C pz 139 0.839068 6 C pz
172 -0.832208 7 O pz 152 -0.826403 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094515D+00
MO Center= 4.2D-01, 3.6D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.499019 3 C s 40 -6.395617 2 C px
266 6.021514 11 O s 10 -5.676467 1 C s
70 -5.622900 3 C py 39 -5.549543 2 C s
169 -5.212397 7 O s 238 5.075804 10 C px
140 -4.883944 6 C s 235 4.837631 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105519D+00
MO Center= 3.3D-01, -6.1D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.239652 6 C s 39 -5.976783 2 C s
235 4.221644 10 C py 266 3.392687 11 O s
169 -2.948933 7 O s 141 2.571444 6 C px
196 -2.368649 8 N py 41 2.271242 2 C py
140 -2.265187 6 C s 239 2.217481 10 C py
Vector 141 Occ=0.000000D+00 E= 1.109745D+00
MO Center= -8.7D-01, 1.4D-01, 2.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.242849 1 C pz 233 1.703160 10 C s
293 -1.530828 13 H s 303 1.482116 14 H s
100 1.438388 4 N pz 28 -1.344311 1 C dyz
41 1.171707 2 C py 17 -1.053073 1 C pz
235 1.020219 10 C py 240 0.917357 10 C pz
Vector 142 Occ=0.000000D+00 E= 1.116147D+00
MO Center= 6.2D-01, 2.7D-01, -9.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.717696 10 C s 39 -7.628844 2 C s
235 4.389401 10 C py 41 4.135335 2 C py
40 -4.054206 2 C px 43 -3.799840 2 C s
10 -3.097512 1 C s 262 -3.109621 11 O s
198 -2.582914 8 N s 165 2.541486 7 O s
Vector 143 Occ=0.000000D+00 E= 1.123256D+00
MO Center= -5.3D-02, 5.6D-01, 2.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.761338 2 C s 69 1.748339 3 C px
70 1.628864 3 C py 68 -1.512325 3 C s
165 -1.468236 7 O s 262 1.456842 11 O s
97 -1.195708 4 N s 40 1.158254 2 C px
13 -1.132725 1 C pz 137 1.007414 6 C px
Vector 144 Occ=0.000000D+00 E= 1.136378D+00
MO Center= 1.3D-01, -2.4D-01, 4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.299819 3 C s 43 6.714991 2 C s
39 -5.714742 2 C s 136 5.526592 6 C s
41 -5.196731 2 C py 235 -4.679553 10 C py
70 -4.519095 3 C py 14 -4.318545 1 C s
137 -4.170021 6 C px 99 4.096466 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140407D+00
MO Center= -3.1D-01, -9.6D-01, -4.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.717483 10 C s 136 8.650135 6 C s
194 -8.118835 8 N s 97 -7.648732 4 N s
266 -4.787804 11 O s 39 -4.331332 2 C s
137 -4.063555 6 C px 41 3.971767 2 C py
196 -3.841126 8 N py 69 3.501956 3 C px
Vector 146 Occ=0.000000D+00 E= 1.171911D+00
MO Center= 1.2D+00, 6.1D-02, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.149000 2 C s 39 2.018746 2 C s
168 1.379402 7 O pz 41 1.358209 2 C py
240 -1.298537 10 C pz 197 1.253844 8 N pz
139 -1.175951 6 C pz 46 1.128840 2 C pz
169 -1.105527 7 O s 70 1.071993 3 C py
Vector 147 Occ=0.000000D+00 E= 1.180810D+00
MO Center= 1.1D+00, 4.3D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.023327 2 C s 43 5.124652 2 C s
41 4.885501 2 C py 233 -4.413567 10 C s
194 4.293824 8 N s 69 4.116266 3 C px
73 3.537791 3 C px 169 -3.480448 7 O s
142 -3.364369 6 C py 102 3.241849 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189569D+00
MO Center= -7.2D-01, -2.5D-02, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.935735 1 C s 43 -16.482580 2 C s
136 -8.569711 6 C s 237 7.490504 10 C s
39 7.339987 2 C s 44 6.796176 2 C px
97 6.621197 4 N s 10 6.402146 1 C s
165 6.139546 7 O s 40 5.215785 2 C px
Vector 149 Occ=0.000000D+00 E= 1.190984D+00
MO Center= -9.2D-01, -7.5D-01, -4.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.269767 1 C s 43 -10.758241 2 C s
39 5.118256 2 C s 237 5.085786 10 C s
136 -4.986899 6 C s 233 -4.930808 10 C s
44 4.706048 2 C px 10 4.527687 1 C s
97 4.065829 4 N s 194 3.807103 8 N s
Vector 150 Occ=0.000000D+00 E= 1.216076D+00
MO Center= -2.1D-01, 3.2D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.637984 2 C s 14 21.098831 1 C s
136 11.203552 6 C s 237 10.555176 10 C s
44 9.570685 2 C px 97 -8.454232 4 N s
194 -7.328866 8 N s 233 7.018687 10 C s
10 5.948471 1 C s 101 -5.392146 4 N s
Vector 151 Occ=0.000000D+00 E= 1.230209D+00
MO Center= -1.1D+00, -3.3D-01, 3.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.987802 2 C s 233 13.993042 10 C s
14 -12.875734 1 C s 10 -9.155338 1 C s
44 -7.314263 2 C px 41 6.878035 2 C py
237 -6.829388 10 C s 235 6.758548 10 C py
40 -5.371634 2 C px 238 5.140193 10 C px
Vector 152 Occ=0.000000D+00 E= 1.233788D+00
MO Center= -9.0D-01, 6.5D-02, -3.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.075934 2 C s 233 -7.404501 10 C s
43 6.229826 2 C s 14 -5.365912 1 C s
136 -4.692643 6 C s 97 3.721066 4 N s
68 -3.587825 3 C s 235 -3.281418 10 C py
237 -2.774037 10 C s 44 -2.670041 2 C px
Vector 153 Occ=0.000000D+00 E= 1.239000D+00
MO Center= -4.1D-01, 1.3D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.873288 2 C s 39 18.169712 2 C s
14 -16.147293 1 C s 233 -14.272727 10 C s
136 -12.109963 6 C s 97 8.702636 4 N s
44 -8.466483 2 C px 237 -8.359350 10 C s
70 6.241272 3 C py 68 -6.087374 3 C s
Vector 154 Occ=0.000000D+00 E= 1.255991D+00
MO Center= -7.3D-01, 2.0D-01, 3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.013307 10 C s 39 9.652236 2 C s
43 -7.023849 2 C s 14 5.863852 1 C s
68 -5.752576 3 C s 41 -5.149713 2 C py
235 -4.404731 10 C py 44 3.893911 2 C px
97 -3.507746 4 N s 64 3.386219 3 C s
Vector 155 Occ=0.000000D+00 E= 1.275437D+00
MO Center= -5.1D-01, 6.9D-01, 9.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.468198 3 C s 39 -11.267102 2 C s
194 -10.637077 8 N s 70 -10.094674 3 C py
40 -9.660676 2 C px 97 -9.494374 4 N s
41 -9.177273 2 C py 101 -8.965254 4 N s
98 6.864057 4 N px 234 6.862767 10 C px
Vector 156 Occ=0.000000D+00 E= 1.280381D+00
MO Center= -7.8D-01, -9.8D-02, 7.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.664367 2 C s 68 -8.490812 3 C s
136 -6.910829 6 C s 43 6.742769 2 C s
262 -5.972391 11 O s 233 5.823517 10 C s
238 5.719278 10 C px 140 -5.512644 6 C s
69 5.340606 3 C px 98 4.871257 4 N px
Vector 157 Occ=0.000000D+00 E= 1.303944D+00
MO Center= -1.0D+00, -6.2D-02, 6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.802870 3 C s 13 -2.140100 1 C pz
97 -2.093177 4 N s 194 -2.009742 8 N s
14 1.574311 1 C s 55 -1.574741 2 C dxz
234 1.416797 10 C px 101 -1.345037 4 N s
57 1.300127 2 C dyz 304 -1.167181 14 H s
Vector 158 Occ=0.000000D+00 E= 1.313186D+00
MO Center= -7.1D-01, -2.1D-01, 5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.667362 2 C s 136 -9.997384 6 C s
233 9.207323 10 C s 194 7.350643 8 N s
68 -5.444696 3 C s 196 5.104714 8 N py
235 -4.876016 10 C py 262 -4.405243 11 O s
70 3.669808 3 C py 43 3.631162 2 C s
Vector 159 Occ=0.000000D+00 E= 1.341071D+00
MO Center= -5.5D-01, 3.8D-01, 3.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.685098 10 C s 43 10.936468 2 C s
68 -8.237053 3 C s 41 7.296084 2 C py
136 -6.113239 6 C s 165 5.513687 7 O s
14 -5.106973 1 C s 103 -4.649496 4 N py
69 4.353119 3 C px 44 -4.289108 2 C px
Vector 160 Occ=0.000000D+00 E= 1.351343D+00
MO Center= 1.1D-01, 1.4D-01, -2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.001335 2 C s 138 -5.508728 6 C py
69 4.908421 3 C px 41 4.791509 2 C py
99 -4.677732 4 N py 137 4.337851 6 C px
199 -4.266492 8 N px 98 4.215435 4 N px
233 -3.963117 10 C s 10 -3.759344 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373091D+00
MO Center= -2.5D-01, -5.9D-02, 2.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.212002 2 C s 28 2.191234 1 C dyz
195 -1.343827 8 N px 138 -1.260811 6 C py
234 -1.232934 10 C px 212 -1.219336 8 N dyz
26 -1.184293 1 C dxz 233 -1.159339 10 C s
235 -1.149952 10 C py 46 -1.004467 2 C pz
Vector 162 Occ=0.000000D+00 E= 1.379623D+00
MO Center= -3.0D-01, 5.6D-01, 1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.537307 6 C s 43 -8.912651 2 C s
262 7.902927 11 O s 233 6.905074 10 C s
235 6.723997 10 C py 68 -5.343824 3 C s
14 4.792546 1 C s 165 -4.552842 7 O s
40 -4.164128 2 C px 39 4.093537 2 C s
Vector 163 Occ=0.000000D+00 E= 1.396100D+00
MO Center= 3.5D-01, 9.5D-01, 1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.856599 3 C s 233 -9.023049 10 C s
119 -6.071841 5 H s 102 5.373016 4 N px
195 -5.371289 8 N px 234 -4.062502 10 C px
199 -3.504368 8 N px 103 3.398718 4 N py
64 -3.311130 3 C s 98 3.141950 4 N px
Vector 164 Occ=0.000000D+00 E= 1.410978D+00
MO Center= -4.8D-01, -3.1D-01, 9.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.011213 3 C s 39 7.548993 2 C s
136 7.453146 6 C s 43 -6.323533 2 C s
262 -4.839656 11 O s 137 -4.800181 6 C px
216 -4.657222 9 H s 235 -4.540624 10 C py
69 -3.892754 3 C px 14 3.809903 1 C s
Vector 165 Occ=0.000000D+00 E= 1.427599D+00
MO Center= -1.6D+00, -5.0D-02, 4.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.429182 1 C pz 137 2.406053 6 C px
293 -2.398707 13 H s 303 2.410297 14 H s
28 -2.385642 1 C dyz 101 -1.928158 4 N s
165 -1.931730 7 O s 304 1.826134 14 H s
9 1.637154 1 C pz 196 1.474195 8 N py
Vector 166 Occ=0.000000D+00 E= 1.446950D+00
MO Center= -5.7D-01, -2.4D-02, 3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.055662 2 C s 233 4.840635 10 C s
216 -4.594869 9 H s 14 -3.961483 1 C s
45 -3.829420 2 C py 198 3.491455 8 N s
40 3.411487 2 C px 195 3.356280 8 N px
68 3.222764 3 C s 314 -3.148383 15 H s
Vector 167 Occ=0.000000D+00 E= 1.454767D+00
MO Center= -3.7D-01, 2.4D-01, 5.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.944785 2 C px 136 11.167540 6 C s
39 9.361815 2 C s 97 8.922924 4 N s
68 -7.813341 3 C s 235 -7.373453 10 C py
70 7.220585 3 C py 194 6.147257 8 N s
266 -5.946539 11 O s 233 5.734964 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468158D+00
MO Center= -7.0D-01, 2.8D-02, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.387949 3 C s 136 8.943173 6 C s
101 -7.944345 4 N s 39 -6.149008 2 C s
10 5.353693 1 C s 97 -5.056793 4 N s
233 4.689431 10 C s 195 -3.951757 8 N px
41 -3.645311 2 C py 64 -3.605369 3 C s
Vector 169 Occ=0.000000D+00 E= 1.481397D+00
MO Center= -2.6D-01, 3.2D-01, 2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.756660 3 C s 39 -2.031206 2 C s
57 -1.963427 2 C dyz 26 -1.913823 1 C dxz
43 1.747347 2 C s 28 1.726657 1 C dyz
84 -1.685459 3 C dxz 86 -1.419015 3 C dyz
55 -1.404058 2 C dxz 200 1.276739 8 N py
Vector 170 Occ=0.000000D+00 E= 1.485849D+00
MO Center= -6.2D-01, 8.0D-01, -1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.379189 1 C s 43 -7.181923 2 C s
39 7.057532 2 C s 136 -6.842138 6 C s
10 6.321772 1 C s 68 -6.174168 3 C s
74 5.805548 3 C py 103 -5.630327 4 N py
70 5.204020 3 C py 119 4.789995 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492415D+00
MO Center= -4.0D-01, 7.3D-02, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.928656 1 C s 68 4.348331 3 C s
39 -3.636077 2 C s 14 3.577425 1 C s
233 3.499657 10 C s 43 -2.970943 2 C s
237 2.430238 10 C s 6 -2.196862 1 C s
303 2.200681 14 H s 28 -2.064907 1 C dyz
Vector 172 Occ=0.000000D+00 E= 1.510813D+00
MO Center= -9.2D-01, 1.9D-01, 6.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.759443 2 C s 68 -13.498234 3 C s
233 -11.585997 10 C s 10 -11.315884 1 C s
195 -5.540047 8 N px 40 5.501586 2 C px
70 4.140100 3 C py 6 4.040620 1 C s
29 3.827305 1 C dzz 24 3.380040 1 C dxx
Vector 173 Occ=0.000000D+00 E= 1.518890D+00
MO Center= 7.3D-02, 2.4D-02, -5.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.622264 8 N s 233 -8.400301 10 C s
97 -5.653400 4 N s 194 5.030308 8 N s
101 -4.343787 4 N s 14 -4.158597 1 C s
10 -3.827539 1 C s 234 -3.502742 10 C px
237 -3.387920 10 C s 69 3.112244 3 C px
Vector 174 Occ=0.000000D+00 E= 1.525624D+00
MO Center= 1.2D-01, -7.2D-02, -2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.119599 2 C s 68 -10.809249 3 C s
198 -8.689857 8 N s 97 6.240054 4 N s
101 5.854518 4 N s 194 -5.843307 8 N s
40 5.439377 2 C px 138 -5.077171 6 C py
70 4.744173 3 C py 196 -3.557772 8 N py
Vector 175 Occ=0.000000D+00 E= 1.532850D+00
MO Center= 6.3D-01, 3.5D-01, -2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.702175 6 C s 137 -12.186589 6 C px
165 11.076480 7 O s 97 -10.108010 4 N s
101 -8.671759 4 N s 194 -8.112539 8 N s
68 7.754299 3 C s 195 6.611957 8 N px
99 6.577445 4 N py 132 -5.771038 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565111D+00
MO Center= -1.9D-01, 4.1D-01, 2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.347193 4 N px 41 8.186279 2 C py
233 8.226175 10 C s 69 7.834521 3 C px
235 6.055938 10 C py 138 -5.339333 6 C py
14 -4.643119 1 C s 140 4.307285 6 C s
40 -3.993554 2 C px 99 -3.761844 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591440D+00
MO Center= -1.1D+00, 6.6D-01, 8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.272034 8 N s 98 -6.175001 4 N px
234 -6.045097 10 C px 41 5.367435 2 C py
40 4.614783 2 C px 140 -4.388795 6 C s
195 -4.166314 8 N px 262 -3.989411 11 O s
165 -3.926812 7 O s 64 -3.827735 3 C s
Vector 178 Occ=0.000000D+00 E= 1.619022D+00
MO Center= -1.2D+00, 1.3D-01, 8.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.188779 10 C s 39 -6.174043 2 C s
40 -6.010008 2 C px 235 5.853444 10 C py
10 -5.419822 1 C s 14 5.361187 1 C s
68 5.204043 3 C s 262 4.843805 11 O s
119 3.177842 5 H s 27 3.130259 1 C dyy
Vector 179 Occ=0.000000D+00 E= 1.619205D+00
MO Center= -4.2D-01, 4.9D-01, 5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.561922 2 C s 68 -3.420484 3 C s
233 -3.046738 10 C s 26 -2.782059 1 C dxz
55 -2.739306 2 C dxz 235 -2.597865 10 C py
40 2.537481 2 C px 262 -2.146121 11 O s
194 1.940577 8 N s 86 -1.923804 3 C dyz
Vector 180 Occ=0.000000D+00 E= 1.636938D+00
MO Center= -1.1D+00, -2.3D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.340571 2 C s 233 -16.198239 10 C s
68 -15.589898 3 C s 235 -12.818303 10 C py
40 12.445674 2 C px 262 -11.566112 11 O s
194 10.489357 8 N s 198 7.905080 8 N s
234 -7.305442 10 C px 196 6.438572 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675625D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.238792 1 C s 43 -12.272224 2 C s
237 7.472052 10 C s 99 6.567346 4 N py
140 -6.072019 6 C s 137 -5.915141 6 C px
44 4.786946 2 C px 136 3.991296 6 C s
196 -4.000105 8 N py 6 3.739790 1 C s
Vector 182 Occ=0.000000D+00 E= 1.738002D+00
MO Center= 1.2D+00, 3.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.180324 6 C s 194 -7.030699 8 N s
137 -6.685868 6 C px 97 -6.472725 4 N s
68 5.858588 3 C s 99 5.497375 4 N py
140 4.908614 6 C s 196 -4.531285 8 N py
14 -4.205338 1 C s 165 4.101422 7 O s
Vector 183 Occ=0.000000D+00 E= 1.774450D+00
MO Center= 4.8D-01, -7.1D-01, -2.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.602621 2 C s 194 2.312622 8 N s
233 -2.121447 10 C s 235 -1.542650 10 C py
10 -1.475697 1 C s 196 1.349798 8 N py
249 1.278920 10 C dxz 154 -1.245226 6 C dyz
278 -1.141730 11 O dxz 183 1.078509 7 O dyz
Vector 184 Occ=0.000000D+00 E= 1.781749D+00
MO Center= -3.1D-01, -7.8D-01, 1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -6.079098 10 C s 10 6.046958 1 C s
195 -4.801373 8 N px 137 4.429672 6 C px
39 -4.204126 2 C s 41 -4.217259 2 C py
196 4.022782 8 N py 215 3.817738 9 H s
136 -3.622349 6 C s 194 3.618690 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786490D+00
MO Center= 1.8D-01, -1.3D-01, -1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.264278 2 C s 233 -7.002895 10 C s
196 5.980643 8 N py 235 -5.291238 10 C py
98 4.780527 4 N px 64 4.171466 3 C s
215 3.896852 9 H s 10 -3.727269 1 C s
85 3.668667 3 C dyy 216 3.411144 9 H s
Vector 186 Occ=0.000000D+00 E= 1.834539D+00
MO Center= 3.4D-01, -1.3D-01, -2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.637764 10 C px 41 -5.881332 2 C py
195 5.829009 8 N px 138 5.736637 6 C py
14 -5.610163 1 C s 43 5.583207 2 C s
196 4.680061 8 N py 233 -3.913113 10 C s
235 -3.839401 10 C py 69 -3.805619 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851492D+00
MO Center= 3.9D-01, -3.5D-01, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.194059 8 N s 97 -5.628827 4 N s
43 -4.025475 2 C s 14 3.402063 1 C s
233 -3.002211 10 C s 41 -2.470745 2 C py
216 -2.356183 9 H s 200 -2.186039 8 N py
190 -2.084451 8 N s 213 -2.046731 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.927645D+00
MO Center= -6.9D-01, 7.0D-01, 7.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.726719 1 C s 194 6.690281 8 N s
41 4.771672 2 C py 97 -4.749867 4 N s
14 4.494989 1 C s 56 3.873035 2 C dyy
82 -3.742182 3 C dxx 69 3.601620 3 C px
43 -3.246110 2 C s 6 -3.106508 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985333D+00
MO Center= 7.8D-01, -2.5D-01, -5.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.132292 6 C dyz 249 1.933126 10 C dxz
57 -1.721776 2 C dyz 210 1.652812 8 N dxz
113 -1.421780 4 N dxz 84 -1.295904 3 C dxz
194 1.270737 8 N s 97 1.224429 4 N s
183 -1.081309 7 O dyz 14 0.895215 1 C s
Vector 190 Occ=0.000000D+00 E= 2.009838D+00
MO Center= 8.0D-01, 5.9D-01, -3.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.018517 4 N s 194 9.673579 8 N s
68 -7.703641 3 C s 39 7.075291 2 C s
233 -7.077786 10 C s 136 -5.276449 6 C s
14 4.869319 1 C s 137 4.602426 6 C px
101 -4.192029 4 N s 93 -3.982476 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038847D+00
MO Center= 3.2D-01, 4.1D-01, -6.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.040342 8 N s 14 9.422461 1 C s
43 -8.819084 2 C s 97 -6.595500 4 N s
198 -4.898484 8 N s 237 4.573033 10 C s
85 3.327456 3 C dyy 44 3.250055 2 C px
41 -3.042188 2 C py 101 2.895113 4 N s
Vector 192 Occ=0.000000D+00 E= 2.063394D+00
MO Center= 3.8D-01, -6.2D-02, -1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 21.250909 8 N s 97 14.849953 4 N s
68 -12.464530 3 C s 40 8.871304 2 C px
136 -8.839899 6 C s 39 8.750835 2 C s
137 6.551448 6 C px 70 5.729585 3 C py
233 -5.689557 10 C s 98 -5.320890 4 N px
Vector 193 Occ=0.000000D+00 E= 2.091418D+00
MO Center= 1.3D+00, -1.3D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.784731 8 N s 68 -5.360242 3 C s
97 5.283398 4 N s 40 3.770574 2 C px
136 -3.705152 6 C s 39 3.641587 2 C s
137 2.632168 6 C px 70 2.551801 3 C py
233 -2.454905 10 C s 235 -2.457535 10 C py
Vector 194 Occ=0.000000D+00 E= 2.129001D+00
MO Center= -1.5D-01, -1.0D+00, 1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.250607 8 N s 68 -4.386934 3 C s
97 3.713832 4 N s 39 2.970693 2 C s
136 -2.804776 6 C s 251 -2.535798 10 C dyz
137 2.375234 6 C px 40 2.242682 2 C px
70 1.940222 3 C py 99 -1.772217 4 N py
Vector 195 Occ=0.000000D+00 E= 2.133293D+00
MO Center= 1.8D-01, 8.1D-01, 4.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.883218 4 N s 198 6.664646 8 N s
97 6.601639 4 N s 233 -6.254006 10 C s
68 5.425253 3 C s 83 5.340251 3 C dxy
313 4.575358 15 H s 112 3.575354 4 N dxy
118 -3.588292 5 H s 85 -3.305314 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285216D+00
MO Center= 9.4D-01, 1.1D-01, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.586672 2 C s 118 5.400288 5 H s
215 5.308877 9 H s 136 -5.278533 6 C s
137 4.205810 6 C px 14 -4.016181 1 C s
194 4.023422 8 N s 211 -4.006937 8 N dyy
101 3.977682 4 N s 150 3.814898 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.327585D+00
MO Center= -5.1D-02, -5.7D-01, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.353832 9 H s 248 6.017410 10 C dxy
209 4.161486 8 N dxy 137 3.932216 6 C px
53 -3.717480 2 C dxx 165 -3.549448 7 O s
195 -3.529378 8 N px 56 3.167769 2 C dyy
198 2.650769 8 N s 250 2.631695 10 C dyy
Vector 198 Occ=0.000000D+00 E= 2.354301D+00
MO Center= 6.2D-01, 3.8D-03, -3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.617193 8 N s 233 -4.985852 10 C s
118 -4.807067 5 H s 190 -4.335879 8 N s
208 -3.840397 8 N dxx 313 3.704998 15 H s
211 -3.481310 8 N dyy 40 3.196428 2 C px
83 3.106195 3 C dxy 85 -2.926820 3 C dyy
Vector 199 Occ=0.000000D+00 E= 2.407874D+00
MO Center= 4.8D-01, 3.7D-01, -1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.058219 3 C s 118 3.835293 5 H s
111 -3.664975 4 N dxx 85 3.536065 3 C dyy
68 -3.321199 3 C s 39 3.095797 2 C s
93 -2.919186 4 N s 153 2.907323 6 C dyy
114 -2.867204 4 N dyy 53 -2.773026 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.553131D+00
MO Center= -2.3D+00, 1.9D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.345767 13 H s 303 -2.300072 14 H s
13 -1.490188 1 C pz 17 1.207900 1 C pz
292 -0.938156 13 H s 302 0.936197 14 H s
305 0.937484 14 H s 295 -0.901710 13 H s
9 -0.695399 1 C pz 67 0.613578 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597573D+00
MO Center= 5.3D-01, -5.6D-01, -5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.891556 2 C s 165 5.740885 7 O s
43 -4.936514 2 C s 14 4.654052 1 C s
262 -3.971334 11 O s 68 -3.236711 3 C s
250 3.139931 10 C dyy 166 -2.986598 7 O px
151 2.941034 6 C dxy 194 2.895585 8 N s
Vector 202 Occ=0.000000D+00 E= 2.614937D+00
MO Center= 3.0D-01, -7.7D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.301035 11 O s 264 3.709330 11 O py
235 3.497632 10 C py 151 -3.119833 6 C dxy
43 -2.655257 2 C s 248 -2.540286 10 C dxy
247 -2.476431 10 C dxx 229 -2.375817 10 C s
165 2.263141 7 O s 101 2.240099 4 N s
Vector 203 Occ=0.000000D+00 E= 2.638428D+00
MO Center= 6.6D-01, -4.6D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.345593 11 O s 165 -6.190189 7 O s
235 6.037569 10 C py 194 -4.105062 8 N s
137 3.884251 6 C px 40 -3.490446 2 C px
264 3.379842 11 O py 39 -3.240985 2 C s
43 -3.200221 2 C s 151 2.980748 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.712077D+00
MO Center= 1.1D+00, -3.3D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.154015 7 O s 14 -7.524008 1 C s
43 6.180577 2 C s 262 4.609954 11 O s
166 -4.443193 7 O px 132 -4.291713 6 C s
137 -4.195159 6 C px 194 -3.569796 8 N s
237 -3.573279 10 C s 44 -3.475898 2 C px
Vector 205 Occ=0.000000D+00 E= 2.736913D+00
MO Center= -1.5D-01, 4.4D-02, -8.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.236179 7 O s 194 -2.215592 8 N s
262 2.093316 11 O s 137 -1.689311 6 C px
14 -1.672883 1 C s 132 -1.453999 6 C s
166 -1.344272 7 O px 46 -1.097906 2 C pz
153 -1.094994 6 C dyy 208 1.059681 8 N dxx
Vector 206 Occ=0.000000D+00 E= 2.778364D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.609500 11 O s 194 4.411720 8 N s
283 -4.296063 12 H s 39 -3.678039 2 C s
165 -3.418776 7 O s 97 3.301216 4 N s
12 2.801206 1 C py 137 2.771764 6 C px
233 -2.716407 10 C s 238 2.671132 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832735D+00
MO Center= 1.9D-01, 7.3D-01, -1.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.284498 6 C pz 293 -1.240451 13 H s
67 1.170141 3 C pz 303 1.173728 14 H s
13 0.933468 1 C pz 131 0.844245 6 C pz
63 -0.825845 3 C pz 139 0.622712 6 C pz
181 -0.562137 7 O dxz 113 0.523651 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.910162D+00
MO Center= -5.1D-01, -5.5D-01, 3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.594599 10 C pz 293 1.332881 13 H s
303 -1.248764 14 H s 13 -1.152218 1 C pz
228 -1.036778 10 C pz 236 -0.816824 10 C pz
135 -0.789221 6 C pz 42 0.679025 2 C pz
57 0.623106 2 C dyz 280 -0.593570 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948288D+00
MO Center= -4.4D-01, 5.3D-01, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.436053 2 C pz 86 0.962195 3 C dyz
34 -0.932282 2 C pz 67 -0.874466 3 C pz
135 -0.814242 6 C pz 303 0.589044 14 H s
63 0.585315 3 C pz 139 0.580485 6 C pz
251 -0.572315 10 C dyz 14 0.558123 1 C s
Vector 210 Occ=0.000000D+00 E= 2.965503D+00
MO Center= -7.5D-01, 5.9D-01, 4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.551947 1 C s 43 -4.571697 2 C s
313 -3.744247 15 H s 140 -3.547794 6 C s
97 3.084921 4 N s 198 -2.924420 8 N s
165 -2.893421 7 O s 70 2.837637 3 C py
266 2.847146 11 O s 136 -2.782554 6 C s
Vector 211 Occ=0.000000D+00 E= 3.031856D+00
MO Center= 3.2D-01, 4.3D-02, -6.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.919484 8 N s 215 3.761969 9 H s
118 -3.478798 5 H s 196 3.139417 8 N py
68 -2.989405 3 C s 266 -2.426200 11 O s
99 2.412774 4 N py 97 2.357782 4 N s
101 -2.274458 4 N s 283 -2.216963 12 H s
Vector 212 Occ=0.000000D+00 E= 3.072863D+00
MO Center= -1.1D-01, 8.1D-01, 2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.048334 2 C s 68 -8.680689 3 C s
70 5.334560 3 C py 40 5.042145 2 C px
101 4.731234 4 N s 262 -4.632185 11 O s
97 4.440042 4 N s 99 -4.401990 4 N py
14 -4.252075 1 C s 233 -4.119968 10 C s
Vector 213 Occ=0.000000D+00 E= 3.107973D+00
MO Center= -6.9D-01, -2.5D-01, 4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.364060 12 H s 198 2.930910 8 N s
215 2.932879 9 H s 6 -2.891535 1 C s
196 2.855939 8 N py 10 -2.790562 1 C s
165 2.724585 7 O s 303 2.560215 14 H s
293 2.416379 13 H s 68 2.388927 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131909D+00
MO Center= -1.5D+00, 1.3D-01, 9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -1.528263 14 H s 293 1.436707 13 H s
13 -1.026579 1 C pz 28 1.000226 1 C dyz
80 0.727068 3 C dyz 243 -0.723321 10 C dxz
22 -0.718083 1 C dyz 194 -0.592493 8 N s
9 -0.578368 1 C pz 39 -0.571548 2 C s
Vector 215 Occ=0.000000D+00 E= 3.172193D+00
MO Center= -1.3D+00, 3.8D-01, 9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.692476 13 H s 26 1.423599 1 C dxz
13 -1.034904 1 C pz 39 1.028055 2 C s
303 -0.979886 14 H s 20 -0.895492 1 C dxz
28 0.876101 1 C dyz 80 -0.825883 3 C dyz
9 -0.692062 1 C pz 165 0.666913 7 O s
Vector 216 Occ=0.000000D+00 E= 3.194244D+00
MO Center= 2.7D-01, 1.9D-01, -1.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.614162 7 O s 68 5.089890 3 C s
97 -4.067066 4 N s 233 3.918448 10 C s
101 -2.919520 4 N s 40 -2.709250 2 C px
64 -2.712612 3 C s 14 2.635505 1 C s
99 2.553155 4 N py 82 -2.409047 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.198906D+00
MO Center= -1.3D+00, 2.9D-01, 8.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.654620 1 C s 68 2.417920 3 C s
64 -2.327855 3 C s 10 1.969163 1 C s
85 -1.899777 3 C dyy 165 -1.906987 7 O s
43 -1.842825 2 C s 262 1.819415 11 O s
233 1.788367 10 C s 6 -1.693666 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229156D+00
MO Center= -9.9D-02, 2.8D-01, 1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.248792 7 O s 43 1.556494 2 C s
39 1.416908 2 C s 137 -1.257481 6 C px
194 -1.173841 8 N s 68 -0.957866 3 C s
148 -0.943982 6 C dyz 169 -0.909732 7 O s
70 0.888838 3 C py 10 -0.868408 1 C s
Vector 219 Occ=0.000000D+00 E= 3.238689D+00
MO Center= 7.4D-01, 2.0D-01, -5.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.203047 7 O s 43 4.684094 2 C s
68 -3.705061 3 C s 137 -3.662892 6 C px
194 -2.822480 8 N s 238 2.554066 10 C px
39 2.520050 2 C s 140 -2.506345 6 C s
262 -2.344114 11 O s 14 -2.166160 1 C s
Vector 220 Occ=0.000000D+00 E= 3.255010D+00
MO Center= -7.2D-01, -1.0D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.765282 11 O s 43 -3.334225 2 C s
14 3.260092 1 C s 194 -2.768580 8 N s
136 2.678655 6 C s 68 2.629326 3 C s
235 2.471058 10 C py 196 -2.415355 8 N py
215 -1.935780 9 H s 266 -1.923679 11 O s
Vector 221 Occ=0.000000D+00 E= 3.291738D+00
MO Center= 8.4D-01, 3.2D-01, -5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.461282 6 C dyz 154 -1.237606 6 C dyz
262 0.923672 11 O s 165 -0.763067 7 O s
233 -0.689663 10 C s 43 -0.602132 2 C s
146 -0.586215 6 C dxz 51 -0.582590 2 C dyz
84 -0.506002 3 C dxz 78 0.492766 3 C dxz
Vector 222 Occ=0.000000D+00 E= 3.311384D+00
MO Center= -3.4D-01, 4.1D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.958823 11 O s 68 -4.121865 3 C s
43 3.897701 2 C s 14 -3.385082 1 C s
101 3.011216 4 N s 40 2.512942 2 C px
233 -2.501053 10 C s 10 2.146171 1 C s
266 -1.998292 11 O s 70 1.870142 3 C py
Vector 223 Occ=0.000000D+00 E= 3.325162D+00
MO Center= -4.4D-01, 7.8D-01, 4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.547272 2 C s 313 -3.520588 15 H s
136 -3.356182 6 C s 97 3.319060 4 N s
85 2.548218 3 C dyy 233 -2.506764 10 C s
53 -2.485228 2 C dxx 165 2.214649 7 O s
35 -2.194614 2 C s 10 -2.173401 1 C s
Vector 224 Occ=0.000000D+00 E= 3.339992D+00
MO Center= -1.4D+00, -3.0D-01, 8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.632812 11 O s 40 -6.956259 2 C px
39 -5.382326 2 C s 235 5.380135 10 C py
10 -5.336380 1 C s 165 -3.852832 7 O s
14 -2.788925 1 C s 293 2.409306 13 H s
303 2.360025 14 H s 194 -2.239547 8 N s
Vector 225 Occ=0.000000D+00 E= 3.365075D+00
MO Center= 6.6D-01, 4.5D-01, -3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.521474 6 C dxz 262 1.278214 11 O s
152 -1.071001 6 C dxz 39 -0.927870 2 C s
78 0.868649 3 C dxz 165 -0.782444 7 O s
235 0.745041 10 C py 40 -0.614571 2 C px
68 0.591365 3 C s 97 -0.459351 4 N s
Vector 226 Occ=0.000000D+00 E= 3.375383D+00
MO Center= -6.0D-01, -2.9D-01, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.600892 10 C dyz 251 -1.059882 10 C dyz
84 0.764584 3 C dxz 78 -0.732209 3 C dxz
26 0.477932 1 C dxz 233 -0.471738 10 C s
28 -0.399270 1 C dyz 80 0.381356 3 C dyz
46 -0.371160 2 C pz 146 0.372079 6 C dxz
Vector 227 Occ=0.000000D+00 E= 3.405031D+00
MO Center= -3.8D-01, -2.6D-01, 2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.685066 10 C dxz 243 1.564144 10 C dxz
68 -1.080832 3 C s 40 0.939081 2 C px
42 -0.917024 2 C pz 80 0.904730 3 C dyz
39 0.837054 2 C s 97 0.751716 4 N s
262 -0.647714 11 O s 154 0.644234 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.431375D+00
MO Center= -9.7D-01, 5.5D-01, 7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.600272 4 N px 39 3.862699 2 C s
69 3.421000 3 C px 97 -3.196025 4 N s
234 -2.353251 10 C px 138 -2.273019 6 C py
195 -2.218940 8 N px 313 -1.843790 15 H s
233 -1.762484 10 C s 64 1.709675 3 C s
Vector 229 Occ=0.000000D+00 E= 3.433704D+00
MO Center= 3.5D-02, -4.1D-01, -3.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.006992 10 C s 10 -6.083967 1 C s
40 -6.071526 2 C px 235 4.931718 10 C py
41 4.472125 2 C py 69 3.707258 3 C px
43 3.398364 2 C s 14 -3.222548 1 C s
39 -2.651003 2 C s 237 -2.545784 10 C s
Vector 230 Occ=0.000000D+00 E= 3.473266D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.907258 3 C s 10 -7.749906 1 C s
40 -6.087500 2 C px 43 5.947563 2 C s
14 -4.994421 1 C s 41 -4.094056 2 C py
11 -3.868128 1 C px 70 -3.523643 3 C py
44 -3.265532 2 C px 237 -3.102748 10 C s
Vector 231 Occ=0.000000D+00 E= 3.495158D+00
MO Center= -1.9D+00, 5.8D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.653775 1 C dxz 9 -1.354420 1 C pz
68 1.059582 3 C s 42 -0.958232 2 C pz
303 -0.921542 14 H s 22 0.914066 1 C dyz
233 -0.897864 10 C s 20 -0.872822 1 C dxz
41 -0.809423 2 C py 28 -0.698419 1 C dyz
Vector 232 Occ=0.000000D+00 E= 3.557632D+00
MO Center= -7.4D-02, 4.3D-02, 9.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.242511 2 C px 97 4.103842 4 N s
39 3.796795 2 C s 43 3.585366 2 C s
70 3.181660 3 C py 10 3.020719 1 C s
198 -3.026285 8 N s 138 -2.662035 6 C py
262 -2.489783 11 O s 14 -2.398322 1 C s
Vector 233 Occ=0.000000D+00 E= 3.559404D+00
MO Center= -1.8D+00, 3.7D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.562265 13 H s 13 -2.374496 1 C pz
9 -2.290108 1 C pz 28 2.223242 1 C dyz
303 -2.160198 14 H s 55 -1.439342 2 C dxz
136 1.122775 6 C s 5 0.885155 1 C pz
84 0.795081 3 C dxz 294 0.749170 13 H s
Vector 234 Occ=0.000000D+00 E= 3.564286D+00
MO Center= -3.0D-02, 6.7D-01, 5.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.255775 6 C s 233 3.298713 10 C s
68 2.652126 3 C s 138 2.158837 6 C py
101 -1.943894 4 N s 151 -1.836022 6 C dxy
10 -1.743948 1 C s 99 1.747884 4 N py
303 1.732019 14 H s 165 -1.618163 7 O s
Vector 235 Occ=0.000000D+00 E= 3.591473D+00
MO Center= -1.4D-01, 7.1D-02, 5.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.533354 10 C s 235 6.624893 10 C py
41 6.236726 2 C py 262 5.156344 11 O s
40 -4.719814 2 C px 10 -3.705364 1 C s
136 3.598976 6 C s 43 -3.450131 2 C s
196 -3.418101 8 N py 165 -3.243527 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615486D+00
MO Center= -1.2D+00, 2.3D-01, 7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.231978 14 H s 293 -2.089161 13 H s
9 1.998640 1 C pz 28 -1.561771 1 C dyz
26 -1.485946 1 C dxz 55 -1.490060 2 C dxz
49 1.364987 2 C dxz 13 1.292660 1 C pz
311 0.796623 14 H pz 5 -0.758894 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622037D+00
MO Center= -1.3D+00, 1.2D-02, 8.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.827801 1 C s 43 -5.500848 2 C s
10 4.704427 1 C s 39 -3.815114 2 C s
194 3.567429 8 N s 11 2.772405 1 C px
234 -2.711564 10 C px 40 2.677768 2 C px
237 2.626971 10 C s 262 -2.553055 11 O s
Vector 238 Occ=0.000000D+00 E= 3.636476D+00
MO Center= 2.4D-01, 8.2D-01, -3.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.492406 2 C dyz 233 1.340246 10 C s
235 1.182297 10 C py 28 -1.136493 1 C dyz
51 -1.070093 2 C dyz 262 1.058741 11 O s
41 0.986023 2 C py 198 -0.877528 8 N s
10 -0.839049 1 C s 194 -0.843067 8 N s
Vector 239 Occ=0.000000D+00 E= 3.674973D+00
MO Center= -1.1D-01, 2.2D-01, 9.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.845995 10 C s 43 5.793016 2 C s
68 -5.803055 3 C s 39 5.149084 2 C s
136 -4.241184 6 C s 14 -3.997908 1 C s
41 3.821245 2 C py 195 3.182749 8 N px
70 3.144129 3 C py 194 3.043126 8 N s
Vector 240 Occ=0.000000D+00 E= 3.698074D+00
MO Center= -1.0D-01, -4.0D-02, 1.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.829807 2 C dyz 28 -1.286388 1 C dyz
51 -1.143124 2 C dyz 84 0.848812 3 C dxz
251 0.682365 10 C dyz 293 -0.674800 13 H s
86 0.638972 3 C dyz 249 -0.628862 10 C dxz
193 -0.617599 8 N pz 303 0.608856 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710802D+00
MO Center= 3.4D-03, 2.3D-01, 7.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.879912 6 C s 97 -5.633513 4 N s
99 4.677779 4 N py 101 -3.728459 4 N s
137 -3.656385 6 C px 262 -3.426942 11 O s
68 3.068805 3 C s 313 2.984540 15 H s
64 -2.503756 3 C s 118 -2.491078 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752351D+00
MO Center= 2.3D-01, 3.4D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.565504 6 C s 97 -3.908485 4 N s
196 -3.873900 8 N py 198 -3.443979 8 N s
137 -3.018959 6 C px 215 -2.954602 9 H s
194 -2.598388 8 N s 248 2.568479 10 C dxy
283 -1.971057 12 H s 165 1.943179 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770681D+00
MO Center= -1.1D+00, 5.5D-01, 9.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.514354 2 C s 165 4.669470 7 O s
40 4.263433 2 C px 14 -3.901290 1 C s
39 3.742631 2 C s 194 -3.254342 8 N s
313 -3.186018 15 H s 137 -3.115518 6 C px
98 2.845930 4 N px 70 2.677354 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801340D+00
MO Center= -2.4D+00, 2.8D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.909925 2 C dxz 288 0.713842 12 H pz
39 -0.621563 2 C s 26 0.580384 1 C dxz
165 -0.580587 7 O s 307 0.546977 14 H py
297 -0.504970 13 H py 291 -0.492953 12 H pz
137 0.477124 6 C px 310 -0.476389 14 H py
Vector 245 Occ=0.000000D+00 E= 3.809259D+00
MO Center= -4.8D-01, 4.4D-01, 4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.200237 2 C s 68 -6.937903 3 C s
233 -4.404143 10 C s 195 -3.579633 8 N px
40 3.095854 2 C px 194 2.882189 8 N s
235 -2.893763 10 C py 70 2.658075 3 C py
97 2.281127 4 N s 98 -2.215618 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811813D+00
MO Center= -5.4D-01, 2.6D-01, 3.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.773456 2 C dxz 39 -1.213310 2 C s
26 1.020932 1 C dxz 68 1.021619 3 C s
49 -0.891118 2 C dxz 86 0.883706 3 C dyz
251 -0.811964 10 C dyz 96 0.617963 4 N pz
193 0.573888 8 N pz 92 -0.495350 4 N pz
Vector 247 Occ=0.000000D+00 E= 3.841226D+00
MO Center= -8.7D-01, 1.3D-02, 7.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.681389 10 C s 54 -3.756429 2 C dxy
198 -3.759966 8 N s 234 3.413204 10 C px
41 -3.334574 2 C py 194 -3.345841 8 N s
40 -3.151192 2 C px 64 3.110763 3 C s
39 -2.731430 2 C s 195 2.741877 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908191D+00
MO Center= 2.2D-01, -2.7D-01, -1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.850339 8 N s 97 7.350367 4 N s
40 7.109182 2 C px 233 -6.974379 10 C s
235 -6.711774 10 C py 39 6.409324 2 C s
262 -5.676418 11 O s 10 5.458384 1 C s
137 5.387065 6 C px 14 5.025971 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925728D+00
MO Center= -1.5D+00, 1.3D+00, 9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.908112 15 H pz 321 -0.778793 15 H pz
80 -0.667117 3 C dyz 86 0.621079 3 C dyz
26 0.570315 1 C dxz 306 -0.439369 14 H px
9 -0.434772 1 C pz 296 0.428407 13 H px
20 -0.401990 1 C dxz 136 -0.380487 6 C s
Vector 250 Occ=0.000000D+00 E= 3.942219D+00
MO Center= -7.3D-01, 2.1D-01, 8.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.590554 6 C s 68 3.364704 3 C s
101 -2.672239 4 N s 165 -2.628686 7 O s
82 -2.401226 3 C dxx 56 2.384656 2 C dyy
234 2.248511 10 C px 153 -2.123076 6 C dyy
43 2.008458 2 C s 53 -1.943616 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.965544D+00
MO Center= -3.4D-01, 1.2D-01, -9.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.836777 2 C s 233 -3.338957 10 C s
68 -3.176198 3 C s 97 3.192056 4 N s
198 2.835501 8 N s 136 -2.731101 6 C s
98 -2.161778 4 N px 194 2.115620 8 N s
140 -1.828001 6 C s 83 -1.697567 3 C dxy
Vector 252 Occ=0.000000D+00 E= 3.981551D+00
MO Center= -1.1D+00, 5.2D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -1.939361 10 C s 39 1.793893 2 C s
198 1.309250 8 N s 194 1.271984 8 N s
97 1.171632 4 N s 136 -1.154428 6 C s
68 -1.140129 3 C s 40 0.762380 2 C px
196 0.764288 8 N py 235 -0.725707 10 C py
Vector 253 Occ=0.000000D+00 E= 4.000197D+00
MO Center= -4.4D-01, 5.0D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.194107 2 C s 233 -1.875075 10 C s
14 -1.345082 1 C s 43 0.967875 2 C s
40 0.839394 2 C px 57 0.823462 2 C dyz
194 0.799375 8 N s 86 0.790916 3 C dyz
100 0.764563 4 N pz 28 -0.668266 1 C dyz
Vector 254 Occ=0.000000D+00 E= 4.009229D+00
MO Center= -1.2D+00, 4.5D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.161227 2 C s 136 1.993381 6 C s
14 -1.953179 1 C s 198 -1.485537 8 N s
40 1.452788 2 C px 11 1.429921 1 C px
53 -1.409590 2 C dxx 215 -1.224501 9 H s
7 1.186743 1 C px 119 -1.078019 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026430D+00
MO Center= -2.5D-01, 7.4D-01, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.136750 10 C s 39 2.869069 2 C s
83 2.810889 3 C dxy 248 -2.710608 10 C dxy
53 2.659779 2 C dxx 56 -2.410901 2 C dyy
6 -2.175362 1 C s 313 2.059299 15 H s
101 1.861521 4 N s 165 1.821740 7 O s
Vector 256 Occ=0.000000D+00 E= 4.067858D+00
MO Center= 6.3D-01, 1.4D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.149762 8 N pz 100 1.082893 4 N pz
136 1.034082 6 C s 68 1.027476 3 C s
233 0.931804 10 C s 194 -0.922473 8 N s
198 -0.863873 8 N s 193 -0.837215 8 N pz
97 -0.822367 4 N s 96 -0.728925 4 N pz
Vector 257 Occ=0.000000D+00 E= 4.097006D+00
MO Center= -1.9D-01, -9.0D-02, 2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.019817 2 C s 14 3.806994 1 C s
68 -3.356744 3 C s 195 3.055323 8 N px
39 3.032922 2 C s 83 2.370949 3 C dxy
237 2.049865 10 C s 313 2.053405 15 H s
138 1.980622 6 C py 142 1.815076 6 C py
Vector 258 Occ=0.000000D+00 E= 4.110113D+00
MO Center= -2.6D+00, 5.5D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.007381 1 C pz 28 0.957741 1 C dyz
288 0.902662 12 H pz 291 -0.906128 12 H pz
9 -0.596746 1 C pz 22 -0.594673 1 C dyz
42 -0.593169 2 C pz 26 -0.521385 1 C dxz
20 0.518723 1 C dxz 100 -0.462584 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.135850D+00
MO Center= -2.3D-01, 1.3D-01, 2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.656237 15 H s 233 3.457445 10 C s
85 -2.939727 3 C dyy 64 -2.404058 3 C s
119 1.994631 5 H s 200 -1.814296 8 N py
196 -1.690487 8 N py 216 -1.668768 9 H s
103 -1.654350 4 N py 101 -1.645133 4 N s
Vector 260 Occ=0.000000D+00 E= 4.173825D+00
MO Center= -1.9D+00, 3.5D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.899093 2 C py 39 3.248435 2 C s
68 -3.073851 3 C s 70 2.981754 3 C py
54 2.347695 2 C dxy 56 -1.762736 2 C dyy
229 1.633235 10 C s 69 1.543143 3 C px
313 -1.538813 15 H s 262 -1.483839 11 O s
Vector 261 Occ=0.000000D+00 E= 4.181618D+00
MO Center= -2.2D+00, 4.0D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.179103 1 C s 68 -2.240837 3 C s
43 -2.074986 2 C s 10 1.960106 1 C s
41 1.785699 2 C py 97 1.654773 4 N s
194 1.650249 8 N s 82 -1.588161 3 C dxx
140 -1.506671 6 C s 12 -1.492603 1 C py
Vector 262 Occ=0.000000D+00 E= 4.225463D+00
MO Center= -1.6D-02, 3.8D-02, 5.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.478546 2 C s 233 -6.386743 10 C s
194 6.035854 8 N s 68 -5.399180 3 C s
97 5.102451 4 N s 40 3.385346 2 C px
70 2.827396 3 C py 136 -2.840657 6 C s
150 -2.825482 6 C dxx 195 -2.451145 8 N px
Vector 263 Occ=0.000000D+00 E= 4.270701D+00
MO Center= -1.5D-01, 1.7D+00, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.692915 2 C s 69 5.399555 3 C px
41 5.051282 2 C py 68 -4.283375 3 C s
97 -2.983938 4 N s 98 2.957218 4 N px
70 2.505349 3 C py 10 -2.184270 1 C s
102 2.050681 4 N px 233 1.916443 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355408D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.910835 3 C s 233 -4.510250 10 C s
14 4.152201 1 C s 43 -3.344097 2 C s
10 3.082016 1 C s 97 -2.831533 4 N s
54 2.775952 2 C dxy 41 -2.569718 2 C py
237 2.146336 10 C s 83 2.072739 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.372511D+00
MO Center= 2.9D-01, 2.9D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.855221 2 C s 14 -4.570480 1 C s
39 -4.016006 2 C s 35 3.110513 2 C s
68 2.852757 3 C s 136 -2.671966 6 C s
196 2.597819 8 N py 194 2.530781 8 N s
137 2.461992 6 C px 150 -2.324316 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.427486D+00
MO Center= -2.0D-01, 1.1D-01, 2.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.524111 10 C dxy 53 4.181130 2 C dxx
83 3.732844 3 C dxy 56 -3.664286 2 C dyy
140 3.493069 6 C s 10 3.335277 1 C s
98 3.085514 4 N px 6 -2.786227 1 C s
14 -2.566798 1 C s 39 2.558837 2 C s
Vector 267 Occ=0.000000D+00 E= 4.639503D+00
MO Center= -7.2D-01, 4.0D-01, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.614193 3 C s 97 -4.884142 4 N s
40 -4.100195 2 C px 313 -3.539597 15 H s
10 -3.311933 1 C s 83 -3.201006 3 C dxy
262 3.151792 11 O s 39 -3.049044 2 C s
235 2.839372 10 C py 85 2.392979 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.765922D+00
MO Center= -1.8D+00, 5.3D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.477920 3 C s 53 -3.909594 2 C dxx
10 -3.699181 1 C s 313 -3.706369 15 H s
97 -3.287193 4 N s 85 3.142247 3 C dyy
6 3.050104 1 C s 83 -3.052804 3 C dxy
194 -2.715652 8 N s 7 2.209454 1 C px
Vector 269 Occ=0.000000D+00 E= 4.934820D+00
MO Center= 9.3D-01, 4.7D-01, -4.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.316795 4 N dxz 204 1.124102 8 N dxz
113 -1.059926 4 N dxz 210 -0.870117 8 N dxz
109 -0.773928 4 N dyz 115 0.604439 4 N dyz
206 0.594870 8 N dyz 212 -0.463034 8 N dyz
84 -0.389780 3 C dxz 195 0.387384 8 N px
Vector 270 Occ=0.000000D+00 E= 4.961264D+00
MO Center= 1.1D+00, 1.9D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.829067 6 C s 97 -3.789452 4 N s
194 -2.556842 8 N s 43 -1.814225 2 C s
39 -1.631450 2 C s 132 -1.633372 6 C s
192 1.428360 8 N py 165 -1.319973 7 O s
95 -1.277749 4 N py 133 1.218324 6 C px
Vector 271 Occ=0.000000D+00 E= 4.986223D+00
MO Center= 7.8D-01, -6.5D-01, -4.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.530056 8 N dyz 212 -1.221439 8 N dyz
109 0.647172 4 N dyz 204 -0.612789 8 N dxz
251 0.581685 10 C dyz 265 0.530939 11 O pz
261 -0.520311 11 O pz 194 0.512571 8 N s
210 0.492168 8 N dxz 115 -0.438118 4 N dyz
Vector 272 Occ=0.000000D+00 E= 4.994491D+00
MO Center= 1.1D+00, 8.3D-01, -6.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.482448 4 N dyz 115 -1.271885 4 N dyz
164 0.771851 7 O pz 168 -0.702642 7 O pz
152 0.653244 6 C dxz 160 -0.636829 7 O pz
107 0.592405 4 N dxz 86 0.517722 3 C dyz
113 -0.485667 4 N dxz 261 0.354495 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045830D+00
MO Center= -1.0D+00, 1.3D+00, 8.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.650824 8 N s 40 2.666621 2 C px
233 -2.263752 10 C s 66 2.185394 3 C py
97 2.082088 4 N s 37 1.681742 2 C py
64 -1.607764 3 C s 198 1.555172 8 N s
137 1.533077 6 C px 36 1.437561 2 C px
Vector 274 Occ=0.000000D+00 E= 5.057159D+00
MO Center= -1.9D+00, -1.2D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.238835 1 C pz 22 -1.033203 1 C dyz
20 -0.828286 1 C dxz 303 0.803405 14 H s
293 -0.771695 13 H s 204 -0.692969 8 N dxz
298 0.622123 13 H pz 308 0.623795 14 H pz
210 0.614708 8 N dxz 113 -0.584845 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073914D+00
MO Center= 3.7D-01, -5.5D-01, -4.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.969158 11 O pz 107 0.852215 4 N dxz
113 -0.820586 4 N dxz 164 -0.775608 7 O pz
257 -0.774974 11 O pz 210 0.716308 8 N dxz
204 -0.711041 8 N dxz 240 -0.685628 10 C pz
265 -0.669265 11 O pz 160 0.621024 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088184D+00
MO Center= 2.0D+00, 2.8D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.974425 4 N s 194 -2.418228 8 N s
138 -2.301989 6 C py 163 -1.206522 7 O py
198 -1.151794 8 N s 167 1.138441 7 O py
43 1.087610 2 C s 103 -1.034137 4 N py
64 -0.989939 3 C s 199 -0.962734 8 N px
Vector 277 Occ=0.000000D+00 E= 5.095772D+00
MO Center= 6.0D-01, -4.1D-01, -5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.131909 8 N dxz 210 -1.118394 8 N dxz
154 -0.711673 6 C dyz 115 -0.674499 4 N dyz
261 0.669360 11 O pz 97 0.654951 4 N s
109 0.657067 4 N dyz 249 -0.612588 10 C dxz
113 0.598174 4 N dxz 164 -0.598957 7 O pz
Vector 278 Occ=0.000000D+00 E= 5.123967D+00
MO Center= 7.4D-01, -3.4D-01, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.090806 8 N dyz 206 1.040521 8 N dyz
261 0.788178 11 O pz 152 -0.780598 6 C dxz
164 0.769543 7 O pz 115 0.739285 4 N dyz
107 -0.725450 4 N dxz 113 0.728687 4 N dxz
109 -0.660153 4 N dyz 55 -0.640755 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164059D+00
MO Center= -1.5D+00, -2.6D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.849884 8 N s 43 3.167771 2 C s
233 -2.859758 10 C s 14 -2.381062 1 C s
54 2.283477 2 C dxy 44 -1.998525 2 C px
237 -1.768596 10 C s 39 -1.544214 2 C s
234 -1.436996 10 C px 8 1.360073 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217207D+00
MO Center= -1.2D+00, -4.2D-01, 8.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.936148 8 N s 56 2.166895 2 C dyy
248 1.638121 10 C dxy 53 -1.504091 2 C dxx
234 -1.501300 10 C px 209 1.291956 8 N dxy
39 -1.198813 2 C s 41 1.171056 2 C py
82 -1.156285 3 C dxx 247 -1.144548 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.352138D+00
MO Center= 4.1D-01, 4.9D-01, -1.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.982044 4 N s 68 2.853807 3 C s
14 2.269095 1 C s 54 2.219641 2 C dxy
112 1.998444 4 N dxy 209 1.912742 8 N dxy
140 -1.686900 6 C s 43 -1.584448 2 C s
230 -1.433064 10 C px 39 -1.383324 2 C s
Vector 282 Occ=0.000000D+00 E= 5.385725D+00
MO Center= 6.2D-01, 3.7D-01, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.954503 1 C s 68 -2.732457 3 C s
112 2.671379 4 N dxy 40 2.403080 2 C px
136 -2.309829 6 C s 39 2.088453 2 C s
83 2.007674 3 C dxy 194 1.772117 8 N s
43 -1.684361 2 C s 140 -1.684331 6 C s
Vector 283 Occ=0.000000D+00 E= 5.447859D+00
MO Center= 6.3D-01, 5.1D-01, -2.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.101110 4 N s 14 -3.457996 1 C s
233 -3.383611 10 C s 43 2.927676 2 C s
40 2.093314 2 C px 85 -1.895952 3 C dyy
65 1.837352 3 C px 94 1.645093 4 N px
140 1.596511 6 C s 313 1.541535 15 H s
Vector 284 Occ=0.000000D+00 E= 5.505394D+00
MO Center= 8.7D-01, 4.1D-01, -5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.897004 3 C s 111 2.138097 4 N dxx
140 -2.016915 6 C s 82 -1.943521 3 C dxx
64 -1.808034 3 C s 14 1.584020 1 C s
112 -1.560534 4 N dxy 209 -1.556156 8 N dxy
39 -1.505036 2 C s 119 -1.511319 5 H s
Vector 285 Occ=0.000000D+00 E= 5.546930D+00
MO Center= 9.9D-01, -2.3D-01, -5.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.456719 4 N s 194 3.333216 8 N s
233 3.059962 10 C s 153 -2.731304 6 C dyy
14 2.545449 1 C s 43 -2.443021 2 C s
229 -2.173349 10 C s 64 -2.148991 3 C s
132 -2.029406 6 C s 208 1.964315 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.606740D+00
MO Center= 6.0D-01, -1.1D-01, -2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.024736 4 N s 198 3.794200 8 N s
101 -3.037731 4 N s 215 2.392102 9 H s
194 -2.275613 8 N s 118 -2.117522 5 H s
234 -2.103310 10 C px 54 1.970361 2 C dxy
85 -1.855763 3 C dyy 41 1.838180 2 C py
Vector 287 Occ=0.000000D+00 E= 5.756604D+00
MO Center= 8.0D-01, -1.9D-02, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.509267 6 C dxy 41 3.176903 2 C py
68 -3.010059 3 C s 138 -2.857638 6 C py
234 -2.584836 10 C px 101 2.498094 4 N s
195 -2.302113 8 N px 233 2.200586 10 C s
209 -2.113332 8 N dxy 248 -2.068414 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.910518D+00
MO Center= 1.1D+00, 2.6D-01, -5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.767927 4 N s 151 1.763310 6 C dxy
83 1.647066 3 C dxy 119 -1.430718 5 H s
216 1.421653 9 H s 138 -1.369418 6 C py
209 1.363364 8 N dxy 194 -1.356431 8 N s
112 1.326066 4 N dxy 118 -1.246435 5 H s
Vector 289 Occ=0.000000D+00 E= 6.034762D+00
MO Center= 9.1D-01, 2.0D-01, -4.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.030197 8 N dxy 83 2.943019 3 C dxy
248 -2.739745 10 C dxy 112 2.703615 4 N dxy
150 -1.975381 6 C dxx 53 1.872798 2 C dxx
153 1.801022 6 C dyy 313 1.769358 15 H s
56 -1.640710 2 C dyy 165 1.638610 7 O s
Vector 290 Occ=0.000000D+00 E= 6.388594D+00
MO Center= 1.6D-01, -1.1D+00, -3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.182968 8 N s 248 -2.829356 10 C dxy
39 2.743762 2 C s 40 2.536663 2 C px
150 -2.539460 6 C dxx 97 2.464882 4 N s
250 -2.425971 10 C dyy 231 2.027948 10 C py
260 1.897706 11 O py 68 -1.869815 3 C s
Vector 291 Occ=0.000000D+00 E= 6.453378D+00
MO Center= 1.5D+00, -3.2D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.804202 6 C px 150 2.509520 6 C dxx
97 -2.318332 4 N s 162 2.102363 7 O px
231 1.714883 10 C py 179 -1.579167 7 O dxx
132 1.481911 6 C s 43 1.396672 2 C s
166 1.216736 7 O px 260 1.212672 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820063D+00
MO Center= 1.0D+00, -8.3D-01, -9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.427046 7 O dyz 272 -1.226958 11 O dxz
183 -0.754400 7 O dyz 278 0.645640 11 O dxz
274 0.535380 11 O dyz 154 0.400826 6 C dyz
249 -0.335092 10 C dxz 280 -0.282507 11 O dyz
197 0.204888 8 N pz 57 0.202202 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838163D+00
MO Center= 8.0D-01, -9.7D-01, -8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.339390 7 O dyz 272 1.268480 11 O dxz
183 -0.726827 7 O dyz 278 -0.688153 11 O dxz
274 -0.645910 11 O dyz 154 0.463741 6 C dyz
249 0.439414 10 C dxz 57 -0.355452 2 C dyz
280 0.346134 11 O dyz 210 0.338758 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899673D+00
MO Center= 1.4D+00, -6.0D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.662551 2 C s 68 -1.030523 3 C s
10 -0.987632 1 C s 150 -0.957145 6 C dxx
165 0.840117 7 O s 176 0.798825 7 O dyy
153 0.779820 6 C dyy 178 -0.731711 7 O dzz
235 -0.729764 10 C py 140 -0.714421 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935327D+00
MO Center= 4.4D-01, -1.2D+00, -6.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.762710 10 C dxy 10 -1.340434 1 C s
43 1.305133 2 C s 209 1.281039 8 N dxy
14 -1.214210 1 C s 56 1.172140 2 C dyy
150 1.077807 6 C dxx 233 1.052904 10 C s
165 -0.980195 7 O s 153 -0.957668 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049101D+00
MO Center= 1.6D+00, -5.0D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.620391 7 O dxz 181 -1.178404 7 O dxz
274 1.027132 11 O dyz 280 -0.744842 11 O dyz
152 -0.698778 6 C dxz 272 0.554434 11 O dxz
251 -0.457259 10 C dyz 168 0.409148 7 O pz
278 -0.397718 11 O dxz 265 -0.291735 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067787D+00
MO Center= 2.8D-01, -1.3D+00, -4.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.506569 11 O dyz 175 -1.151652 7 O dxz
280 -1.113292 11 O dyz 181 0.852750 7 O dxz
251 -0.746420 10 C dyz 272 0.664480 11 O dxz
152 0.617493 6 C dxz 278 -0.494686 11 O dxz
55 0.450128 2 C dxz 265 -0.436919 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319736D+00
MO Center= 1.3D+00, -6.4D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.127942 7 O s 151 2.016273 6 C dxy
262 1.774388 11 O s 194 1.598790 8 N s
250 -1.583284 10 C dyy 14 -1.399176 1 C s
174 -1.392768 7 O dxy 180 1.377086 7 O dxy
68 -1.180544 3 C s 271 -1.126379 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329531D+00
MO Center= 1.7D+00, -4.1D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.977761 11 O s 165 2.576359 7 O s
151 -2.290168 6 C dxy 97 1.719283 4 N s
250 -1.631988 10 C dyy 174 1.379532 7 O dxy
180 -1.374438 7 O dxy 166 -1.321557 7 O px
150 -1.288998 6 C dxx 153 -1.292234 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340594D+00
MO Center= -4.8D-01, -1.8D+00, -1.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.826549 11 O s 247 -2.065533 10 C dxx
39 1.896504 2 C s 248 -1.681976 10 C dxy
264 1.572007 11 O py 10 -1.546596 1 C s
43 -1.219830 2 C s 235 1.145440 10 C py
97 1.094996 4 N s 151 1.071843 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.377474D+00
MO Center= 1.1D+00, -7.5D-01, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.950354 7 O s 262 -5.709892 11 O s
39 4.766467 2 C s 235 -3.607033 10 C py
137 -2.794632 6 C px 166 -2.626636 7 O px
150 -2.502180 6 C dxx 250 2.242721 10 C dyy
68 -2.083908 3 C s 264 -2.073781 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653058D+00
MO Center= -8.4D-01, 7.6D-01, 7.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.066931 3 C s 35 4.996381 2 C s
14 4.642385 1 C s 43 -4.484920 2 C s
64 4.267862 3 C s 39 3.845089 2 C s
237 2.358904 10 C s 52 -2.247887 2 C dzz
47 -2.232888 2 C dxx 50 -2.221720 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824400D+00
MO Center= 8.5D-01, -5.0D-02, -5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.060441 6 C s 132 4.527377 6 C s
233 -3.588850 10 C s 229 -3.254827 10 C s
150 -2.621648 6 C dxx 68 2.604552 3 C s
144 -2.515650 6 C dxx 149 -2.493681 6 C dzz
147 -2.464107 6 C dyy 155 -2.309548 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826444D+00
MO Center= -2.5D+00, 2.4D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.309168 1 C s 6 6.306507 1 C s
14 4.941381 1 C s 43 -4.935607 2 C s
21 -3.085752 1 C dyy 23 -3.093410 1 C dzz
18 -3.048055 1 C dxx 27 -2.575539 1 C dyy
29 -2.481635 1 C dzz 24 -2.411370 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851285D+00
MO Center= 1.7D-01, -2.1D-01, -1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.192010 10 C s 136 6.159243 6 C s
229 4.085157 10 C s 43 -3.448389 2 C s
132 3.154931 6 C s 14 2.962826 1 C s
198 -2.503059 8 N s 68 -2.268873 3 C s
244 -2.204260 10 C dyy 241 -2.162928 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970235D+00
MO Center= -9.3D-01, 3.9D-01, 7.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.773220 2 C s 68 -6.508656 3 C s
233 -5.796017 10 C s 35 3.807915 2 C s
10 -3.194680 1 C s 64 -3.131798 3 C s
43 -2.597355 2 C s 52 -2.150597 2 C dzz
47 -2.109466 2 C dxx 50 -2.118668 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286942D+01
MO Center= 8.8D-01, 1.3D+00, -3.8D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.508257 4 N s 93 5.897014 4 N s
110 -3.185018 4 N dzz 111 -3.131942 4 N dxx
105 -3.116241 4 N dxx 108 -3.123961 4 N dyy
114 -3.092966 4 N dyy 194 2.938324 8 N s
116 -2.870506 4 N dzz 233 -2.393893 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289686D+01
MO Center= 9.0D-01, -7.4D-01, -4.1D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.701479 8 N s 190 5.908863 8 N s
207 -3.184798 8 N dzz 202 -3.127103 8 N dxx
205 -3.113914 8 N dyy 211 -3.125582 8 N dyy
208 -3.109824 8 N dxx 213 -2.884888 8 N dzz
68 -1.998274 3 C s 101 1.914784 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784524D+01
MO Center= 2.7D+00, 1.6D-01, -2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.632511 7 O s 161 7.303662 7 O s
173 -3.236404 7 O dxx 176 -3.221559 7 O dyy
178 -3.233783 7 O dzz 182 -2.821147 7 O dyy
184 -2.786174 7 O dzz 179 -2.682522 7 O dxx
43 2.576048 2 C s 137 -2.262012 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789330D+01
MO Center= -8.1D-01, -2.0D+00, 1.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.212012 11 O s 258 7.192525 11 O s
273 -3.243426 11 O dyy 270 -3.227028 11 O dxx
275 -3.231022 11 O dzz 235 2.895118 10 C py
276 -2.871421 11 O dxx 281 -2.871475 11 O dzz
279 -2.758514 11 O dyy 39 -2.632281 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546882D+01
MO Center= -9.2D-01, 5.5D-01, 7.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.816286 2 C s 14 6.756312 1 C s
68 5.384029 3 C s 39 4.940306 2 C s
35 4.682563 2 C s 136 3.825083 6 C s
64 3.550274 3 C s 237 3.495005 10 C s
233 3.394020 10 C s 31 -3.357868 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563536D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.721295 1 C s 6 5.413024 1 C s
39 -4.951373 2 C s 2 -4.235899 1 C s
136 -4.020665 6 C s 14 2.970891 1 C s
27 -2.832397 1 C dyy 29 -2.638109 1 C dzz
21 -2.600425 1 C dyy 23 -2.613070 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598537D+01
MO Center= -4.6D-01, 1.8D-01, 3.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.034631 10 C s 68 -4.781953 3 C s
229 3.757150 10 C s 43 -3.645618 2 C s
14 3.593025 1 C s 64 -3.515797 3 C s
136 3.259128 6 C s 225 -3.103841 10 C s
60 3.012281 3 C s 198 -2.617157 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600020D+01
MO Center= 6.9D-01, -5.6D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.414854 6 C s 233 -4.353391 10 C s
132 3.987719 6 C s 43 -3.835989 2 C s
128 -3.673170 6 C s 150 -2.969497 6 C dxx
153 -2.894784 6 C dyy 155 -2.736414 6 C dzz
229 -2.595343 10 C s 225 2.404165 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638673D+01
MO Center= -3.4D-01, 2.6D-01, 3.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.644242 2 C s 233 -6.589661 10 C s
68 -5.672743 3 C s 136 -4.954970 6 C s
35 3.711907 2 C s 31 -2.866020 2 C s
43 -2.759296 2 C s 64 -2.626811 3 C s
132 -2.523625 6 C s 14 2.276714 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151264D+01
MO Center= 8.9D-01, 5.0D-01, -3.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.080051 4 N s 194 7.003503 8 N s
89 -3.514061 4 N s 93 3.255284 4 N s
136 -3.146495 6 C s 68 -3.108371 3 C s
111 -2.954736 4 N dxx 114 -2.893880 4 N dyy
186 -2.865580 8 N s 233 -2.778235 10 C s
Vector 317 Occ=0.000000D+00 E= 5.197958D+01
MO Center= 8.9D-01, 3.8D-02, -3.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.081827 8 N s 97 -5.320267 4 N s
186 -3.545409 8 N s 190 3.557168 8 N s
93 -3.196520 4 N s 89 2.894274 4 N s
101 2.835099 4 N s 208 -2.814776 8 N dxx
198 -2.767770 8 N s 211 -2.768681 8 N dyy
Vector 318 Occ=0.000000D+00 E= 6.758600D+01
MO Center= 2.7D+00, 1.8D-01, -2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.800401 7 O s 161 5.014110 7 O s
157 -4.269780 7 O s 43 2.906316 2 C s
156 2.654792 7 O s 182 -2.606568 7 O dyy
184 -2.574338 7 O dzz 137 -2.516629 6 C px
179 -2.508334 7 O dxx 194 -2.353612 8 N s
Vector 319 Occ=0.000000D+00 E= 6.780846D+01
MO Center= -8.4D-01, -2.0D+00, 2.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.480655 11 O s 258 4.925682 11 O s
254 -4.287255 11 O s 235 3.239656 10 C py
39 -3.044140 2 C s 276 -2.683454 11 O dxx
281 -2.677732 11 O dzz 253 2.658758 11 O s
279 -2.597310 11 O dyy 40 -2.347770 2 C px
center of mass
--------------
x = 0.12090391 y = -0.05681840 z = -0.00870258
moments of inertia (a.u.)
------------------
601.413553652591 -150.545014281135 83.181063569338
-150.545014281135 1252.695794108577 3.364358958582
83.181063569338 3.364358958582 1831.545113802781
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.710305 -0.682181 -0.682181 0.654057
1 0 1 0 1.602741 0.932682 0.932682 -0.262624
1 0 0 1 0.080993 0.065540 0.065540 -0.050086
2 2 0 0 -45.764042 -363.540600 -363.540600 681.317157
2 1 1 0 -4.228251 -36.356393 -36.356393 68.484534
2 1 0 1 0.484240 22.959365 22.959365 -45.434489
2 0 2 0 -36.775092 -179.907358 -179.907358 323.039624
2 0 1 1 0.232625 0.629352 0.629352 -1.026079
2 0 0 2 -39.179333 -23.895054 -23.895054 8.610774
Line search:
step= 1.00 grad=-4.9D-05 hess= 1.8D-05 energy= -454.294873 mode=downhill
new step= 1.39 predicted energy= -454.294876
--------
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 -2.70853770 0.22984008 0.18035768
2 C 6.0000 -1.21368762 0.26740734 0.08995722
3 C 6.0000 -0.49491014 1.40463329 0.05525423
4 N 7.0000 0.87834366 1.41875134 -0.03809582
5 H 1.0000 1.38428180 2.28625534 -0.07756820
6 C 6.0000 1.65528468 0.27463700 -0.10862507
7 O 8.0000 2.86435311 0.29681845 -0.21322266
8 N 7.0000 0.90599136 -0.88472802 -0.04298706
9 H 1.0000 1.42815846 -1.74756650 -0.09629254
10 C 6.0000 -0.49138341 -1.00438403 0.02566288
11 O 8.0000 -1.01117201 -2.10357471 0.03241086
12 H 1.0000 -3.12179529 1.23521220 0.24936454
13 H 1.0000 -3.03048197 -0.34078739 1.05206175
14 H 1.0000 -3.13841568 -0.26378477 -0.69218809
15 H 1.0000 -0.95800835 2.38037309 0.09730938
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6198376819
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6805428523 -0.2520567570 -0.0486532119
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.53305E-06
Largest S eigenvalue : 8.02207E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.53D-06 8.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 3905.9
Time prior to 1st pass: 3906.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948704821 -8.94D+02 2.38D-05 2.80D-05 3987.9
d= 0,ls=0.0,diis 2 -454.2948743924 -3.91D-06 4.91D-06 1.73D-06 4069.7
d= 0,ls=0.0,diis 3 -454.2948741822 2.10D-07 3.32D-06 4.09D-06 4151.6
Total DFT energy = -454.294874182198
One electron energy = -1488.526031014233
Coulomb energy = 655.098551024633
Exchange-Corr. energy = -60.487231874522
Nuclear repulsion energy = 439.619837681924
Numeric. integr. density = 65.999948079190
Total iterative time = 245.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911803D+01
MO Center= 2.9D+00, 3.0D-01, -2.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463300 7 O s
165 0.044113 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911558D+01
MO Center= -1.0D+00, -2.1D+00, 3.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047180 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439528D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457121 4 N s
97 0.058552 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438072D+01
MO Center= 9.1D-01, -8.8D-01, -4.3D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457107 8 N s
194 0.066402 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033527D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565325 6 C s 128 0.452884 6 C s
136 0.075980 6 C s 132 0.026756 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030173D+01
MO Center= -4.9D-01, -1.0D+00, 2.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565294 10 C s 225 0.452865 10 C s
233 0.063056 10 C s 229 0.029166 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025837D+01
MO Center= -4.9D-01, 1.4D+00, 5.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565192 3 C s 60 0.452709 3 C s
68 0.056922 3 C s 64 0.032938 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020943D+01
MO Center= -1.2D+00, 2.7D-01, 9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565163 2 C s 31 0.452625 2 C s
39 0.057290 2 C s 43 -0.051454 2 C s
14 0.047153 1 C s 35 0.033935 2 C s
44 0.025228 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018612D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565212 1 C s 2 0.452817 1 C s
10 0.056999 1 C s 6 0.037559 1 C s
14 0.035295 1 C s 43 -0.034937 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091377D+00
MO Center= 1.6D+00, 8.5D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.330590 7 O s 132 0.246151 6 C s
165 0.219073 7 O s 190 0.196540 8 N s
93 0.187061 4 N s 258 0.132232 11 O s
157 -0.114175 7 O s 136 0.111813 6 C s
229 0.107577 10 C s 128 -0.107006 6 C s
Vector 11 Occ=2.000000D+00 E=-1.060051D+00
MO Center= -2.3D-01, -1.3D+00, -6.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409227 11 O s 262 0.298530 11 O s
229 0.211944 10 C s 161 -0.186926 7 O s
165 -0.147901 7 O s 254 -0.141783 11 O s
233 0.106195 10 C s 225 -0.096255 10 C s
253 -0.092065 11 O s 260 0.091796 11 O py
Vector 12 Occ=2.000000D+00 E=-9.925319D-01
MO Center= 1.0D+00, 7.3D-01, -6.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366685 4 N s 161 -0.281424 7 O s
165 -0.196130 7 O s 64 0.163165 3 C s
97 0.149656 4 N s 89 -0.123443 4 N s
133 -0.121077 6 C px 190 0.120649 8 N s
258 -0.120750 11 O s 129 -0.097505 6 C px
Vector 13 Occ=2.000000D+00 E=-9.402490D-01
MO Center= 7.3D-01, -3.7D-01, -4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420653 8 N s 93 -0.225496 4 N s
194 0.196110 8 N s 258 -0.175754 11 O s
186 -0.143866 8 N s 97 -0.124085 4 N s
262 -0.116170 11 O s 134 -0.095123 6 C py
185 -0.094334 8 N s 230 0.086970 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306579D-01
MO Center= -9.3D-01, 4.8D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335372 2 C s 64 0.227056 3 C s
6 0.195070 1 C s 14 0.139885 1 C s
93 -0.139649 4 N s 39 0.137140 2 C s
43 -0.128887 2 C s 31 -0.127774 2 C s
229 0.105481 10 C s 30 -0.086108 2 C s
Vector 15 Occ=2.000000D+00 E=-7.275554D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309466 1 C s 64 -0.263641 3 C s
132 0.162393 6 C s 94 0.141003 4 N px
10 0.119338 1 C s 2 -0.114216 1 C s
161 -0.101243 7 O s 68 -0.099172 3 C s
90 0.095144 4 N px 36 -0.094475 2 C px
Vector 16 Occ=2.000000D+00 E=-6.915796D-01
MO Center= -3.4D-01, 1.5D-01, 3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.208372 10 C s 6 0.203331 1 C s
35 -0.120706 2 C s 95 0.114418 4 N py
190 0.113169 8 N s 64 0.112573 3 C s
191 0.109995 8 N px 215 0.110320 9 H s
231 -0.098962 10 C py 132 -0.095252 6 C s
Vector 17 Occ=2.000000D+00 E=-6.755854D-01
MO Center= 5.9D-01, 1.9D-03, -3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.233957 6 C s 229 -0.214963 10 C s
191 0.168444 8 N px 258 0.147092 11 O s
192 0.141719 8 N py 95 -0.135056 4 N py
64 0.129906 3 C s 262 0.127319 11 O s
118 -0.123003 5 H s 187 0.111562 8 N px
Vector 18 Occ=2.000000D+00 E=-5.843228D-01
MO Center= -1.1D-01, 6.8D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.217994 4 N px 35 0.198999 2 C s
65 -0.187135 3 C px 90 0.147687 4 N px
6 -0.137875 1 C s 61 -0.131577 3 C px
118 0.124805 5 H s 98 0.100877 4 N px
191 0.101205 8 N px 215 0.098981 9 H s
Vector 19 Occ=2.000000D+00 E=-5.778365D-01
MO Center= -3.2D-02, 1.4D-01, 8.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.166177 6 C py 230 0.164876 10 C px
95 -0.162315 4 N py 37 0.159892 2 C py
191 -0.143292 8 N px 130 0.114567 6 C py
226 0.112059 10 C px 91 -0.111187 4 N py
33 0.109877 2 C py 64 0.109661 3 C s
Vector 20 Occ=2.000000D+00 E=-5.336630D-01
MO Center= 4.0D-01, 3.4D-01, -1.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215757 8 N py 215 -0.176339 9 H s
66 0.148929 3 C py 188 0.147948 8 N py
313 0.136387 15 H s 214 -0.129484 9 H s
95 0.124746 4 N py 65 -0.110008 3 C px
312 0.109322 15 H s 118 0.108332 5 H s
Vector 21 Occ=2.000000D+00 E=-4.947890D-01
MO Center= 7.3D-01, 1.2D-01, -4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.197811 6 C pz 96 0.173623 4 N pz
193 0.173387 8 N pz 197 0.141533 8 N pz
100 0.140281 4 N pz 131 0.131383 6 C pz
232 0.126767 10 C pz 164 0.122767 7 O pz
92 0.114035 4 N pz 189 0.113928 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.855210D-01
MO Center= -9.3D-02, 1.1D-01, 4.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179724 11 O s 262 -0.179484 11 O s
66 0.171874 3 C py 260 0.166265 11 O py
229 0.146786 10 C s 313 0.139594 15 H s
62 0.125876 3 C py 165 -0.124772 7 O s
132 0.120192 6 C s 264 0.119613 11 O py
Vector 23 Occ=2.000000D+00 E=-4.547857D-01
MO Center= 1.9D+00, 4.0D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.298886 7 O px 165 0.291572 7 O s
161 0.227214 7 O s 158 0.214795 7 O px
133 -0.205621 6 C px 166 0.194758 7 O px
129 -0.140703 6 C px 14 0.136631 1 C s
132 -0.130546 6 C s 43 -0.115556 2 C s
Vector 24 Occ=2.000000D+00 E=-4.415587D-01
MO Center= -1.1D+00, -1.0D+00, 7.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.242924 11 O s 260 0.232681 11 O py
231 -0.180214 10 C py 258 -0.173301 11 O s
256 0.166764 11 O py 264 0.150026 11 O py
259 0.145545 11 O px 8 0.129369 1 C py
227 -0.122374 10 C py 255 0.103629 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385576D-01
MO Center= -1.4D+00, -5.8D-02, 5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217221 1 C pz 303 -0.157751 14 H s
5 0.155158 1 C pz 293 0.139266 13 H s
13 0.136790 1 C pz 135 -0.128760 6 C pz
38 0.117982 2 C pz 164 -0.116504 7 O pz
302 -0.111532 14 H s 232 0.104064 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.179037D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249024 1 C px 36 -0.239992 2 C px
3 0.171327 1 C px 32 -0.162756 2 C px
40 -0.140260 2 C px 11 0.138054 1 C px
35 0.109004 2 C s 94 -0.102201 4 N px
230 0.093560 10 C px 43 0.092096 2 C s
Vector 27 Occ=2.000000D+00 E=-4.103798D-01
MO Center= -7.4D-01, -6.1D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212692 11 O pz 232 0.200492 10 C pz
265 0.176961 11 O pz 96 -0.146779 4 N pz
257 0.144948 11 O pz 9 -0.143493 1 C pz
193 0.137242 8 N pz 228 0.134615 10 C pz
236 0.121641 10 C pz 100 -0.118615 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012531D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245904 1 C py 283 0.218359 12 H s
4 0.176786 1 C py 282 0.154822 12 H s
12 0.151740 1 C py 231 0.130524 10 C py
284 0.122121 12 H s 293 -0.109641 13 H s
37 -0.107460 2 C py 259 -0.105746 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718933D-01
MO Center= 4.5D-01, 6.7D-01, -2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208621 4 N pz 164 -0.201498 7 O pz
67 0.194389 3 C pz 100 0.179782 4 N pz
168 -0.169065 7 O pz 71 0.138616 3 C pz
92 0.137203 4 N pz 160 -0.137493 7 O pz
63 0.128943 3 C pz 135 -0.119097 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.093396D-01
MO Center= 1.9D+00, -5.5D-02, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.358885 7 O py 167 0.321792 7 O py
159 0.249304 7 O py 151 0.148652 6 C dxy
259 -0.131244 11 O px 190 0.129019 8 N s
263 -0.117008 11 O px 260 0.105242 11 O py
255 -0.091582 11 O px 264 0.089867 11 O py
Vector 31 Occ=2.000000D+00 E=-3.008880D-01
MO Center= 8.1D-01, -9.1D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.303324 8 N pz 197 0.279830 8 N pz
261 -0.238338 11 O pz 164 -0.214220 7 O pz
265 -0.208706 11 O pz 189 0.200284 8 N pz
168 -0.186374 7 O pz 257 -0.162790 11 O pz
160 -0.146515 7 O pz 201 0.074905 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809739D-01
MO Center= -2.0D-01, -1.4D+00, -1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327140 11 O px 263 0.305499 11 O px
255 0.227887 11 O px 163 0.183121 7 O py
167 0.171641 7 O py 260 -0.154153 11 O py
264 -0.143195 11 O py 191 0.128313 8 N px
159 0.126706 7 O py 256 -0.106606 11 O py
Vector 33 Occ=2.000000D+00 E=-2.559330D-01
MO Center= -2.1D-01, 4.7D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243479 2 C pz 96 -0.226707 4 N pz
100 -0.227764 4 N pz 42 0.208113 2 C pz
71 0.163587 3 C pz 34 0.160492 2 C pz
67 0.160396 3 C pz 164 0.159324 7 O pz
92 -0.150581 4 N pz 168 0.146623 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.686620D-02
MO Center= -5.0D-01, 2.3D-01, 4.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.585489 2 C pz 75 -0.550856 3 C pz
71 -0.408044 3 C pz 236 0.281367 10 C pz
67 -0.264436 3 C pz 42 0.242999 2 C pz
104 0.221743 4 N pz 232 0.208010 10 C pz
17 -0.194074 1 C pz 265 -0.186602 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.472369D-02
MO Center= -1.2D-02, 2.9D+00, 2.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.428004 1 C s 315 -2.393315 15 H s
237 1.640937 10 C s 74 1.521442 3 C py
43 -1.384977 2 C s 120 -1.056064 5 H s
44 0.988824 2 C px 72 0.611605 3 C s
239 0.602505 10 C py 73 -0.545711 3 C px
Vector 36 Occ=0.000000D+00 E=-5.758672D-03
MO Center= 8.9D-01, 2.0D-02, -7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626923 2 C pz 139 0.532331 6 C pz
135 0.333359 6 C pz 75 -0.325252 3 C pz
240 -0.320114 10 C pz 14 -0.309583 1 C s
236 -0.303678 10 C pz 43 0.275902 2 C s
168 -0.250996 7 O pz 131 0.219966 6 C pz
Vector 37 Occ=0.000000D+00 E=-3.203165D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.724505 1 C s 43 -4.942641 2 C s
237 2.668694 10 C s 285 -1.592832 12 H s
295 -1.218213 13 H s 305 -1.221323 14 H s
120 1.160924 5 H s 72 -1.056901 3 C s
239 0.895933 10 C py 44 0.845676 2 C px
Vector 38 Occ=0.000000D+00 E= 4.490041D-03
MO Center= 5.9D-01, -7.3D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.849556 2 C s 217 -1.643220 9 H s
315 1.637788 15 H s 101 1.480215 4 N s
14 -1.371813 1 C s 140 -1.359793 6 C s
44 -1.338342 2 C px 237 -1.108384 10 C s
285 1.099978 12 H s 238 0.849744 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561898D-02
MO Center= -3.2D-01, 3.3D-01, -9.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.780438 1 C s 43 -3.643027 2 C s
315 3.236814 15 H s 217 1.976655 9 H s
120 -1.885974 5 H s 72 -1.679077 3 C s
305 -1.681210 14 H s 74 -1.602711 3 C py
295 -1.295927 13 H s 198 1.180858 8 N s
Vector 40 Occ=0.000000D+00 E= 2.828987D-02
MO Center= -1.6D+00, 2.6D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.034910 13 H s 305 -1.852288 14 H s
75 1.131331 3 C pz 46 -0.982199 2 C pz
43 0.578491 2 C s 143 0.543661 6 C pz
240 0.544294 10 C pz 315 -0.463432 15 H s
14 -0.456532 1 C s 104 -0.426018 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.744855D-02
MO Center= -1.2D+00, 7.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.096020 1 C s 43 -9.993023 2 C s
237 4.960767 10 C s 44 3.259369 2 C px
315 3.126725 15 H s 285 -3.085897 12 H s
15 2.505782 1 C px 45 2.226794 2 C py
72 -2.078222 3 C s 101 -2.060168 4 N s
Vector 42 Occ=0.000000D+00 E= 4.653796D-02
MO Center= -7.3D-01, 3.5D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.305613 1 C s 285 4.078517 12 H s
43 -3.815609 2 C s 237 3.095424 10 C s
315 -2.433737 15 H s 44 2.294200 2 C px
198 -1.839910 8 N s 15 1.758393 1 C px
295 -1.737268 13 H s 239 1.419149 10 C py
Vector 43 Occ=0.000000D+00 E= 5.320907D-02
MO Center= -1.2D+00, 1.8D-01, -6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.257739 14 H s 295 3.076701 13 H s
17 -1.734272 1 C pz 46 1.730939 2 C pz
75 -1.315801 3 C pz 240 -1.004264 10 C pz
143 -0.989627 6 C pz 201 0.579440 8 N pz
104 0.399631 4 N pz 14 0.378714 1 C s
Vector 44 Occ=0.000000D+00 E= 6.804870D-02
MO Center= -4.6D-01, 2.8D-01, -5.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.538236 1 C pz 295 -1.370328 13 H s
75 1.274705 3 C pz 305 1.082736 14 H s
143 -0.960326 6 C pz 240 -0.835967 10 C pz
46 -0.812451 2 C pz 43 0.727377 2 C s
14 -0.405266 1 C s 285 0.390677 12 H s
Vector 45 Occ=0.000000D+00 E= 7.219384D-02
MO Center= 5.3D-01, 3.0D-01, 5.3D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.791060 15 H s 43 5.539377 2 C s
285 4.135213 12 H s 72 3.222516 3 C s
74 3.141545 3 C py 101 -2.834587 4 N s
141 -2.772384 6 C px 14 -2.550113 1 C s
44 -1.716501 2 C px 198 -1.571759 8 N s
Vector 46 Occ=0.000000D+00 E= 7.383542D-02
MO Center= -6.4D-01, 7.5D-01, 5.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.986716 2 C s 14 -18.225705 1 C s
237 -8.537370 10 C s 44 -8.420408 2 C px
72 6.038189 3 C s 15 -4.905303 1 C px
73 3.182454 3 C px 45 -3.044030 2 C py
101 -3.051004 4 N s 140 2.858168 6 C s
Vector 47 Occ=0.000000D+00 E= 8.231688D-02
MO Center= -1.1D+00, 9.5D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.746250 1 C s 43 -15.519159 2 C s
237 8.897436 10 C s 44 7.744711 2 C px
315 -7.656127 15 H s 74 7.197911 3 C py
15 5.529590 1 C px 239 5.196903 10 C py
140 -5.109032 6 C s 45 2.128064 2 C py
Vector 48 Occ=0.000000D+00 E= 9.316788D-02
MO Center= -5.7D-01, 1.8D+00, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.921419 6 C s 315 -4.879803 15 H s
74 4.514090 3 C py 73 -2.989654 3 C px
120 -2.792957 5 H s 101 -2.412811 4 N s
72 2.267288 3 C s 238 -1.930363 10 C px
237 1.849720 10 C s 44 1.673577 2 C px
Vector 49 Occ=0.000000D+00 E= 9.836170D-02
MO Center= -7.8D-01, 2.8D-01, 2.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.910807 1 C pz 46 -1.082068 2 C pz
294 -1.034025 13 H s 295 -1.003999 13 H s
304 0.969955 14 H s 305 0.697391 14 H s
73 -0.585659 3 C px 43 -0.560105 2 C s
140 0.534413 6 C s 236 -0.447158 10 C pz
Vector 50 Occ=0.000000D+00 E= 1.085749D-01
MO Center= 6.7D-02, -4.1D-01, -8.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.824818 8 N s 101 -7.019675 4 N s
73 6.965194 3 C px 43 5.513590 2 C s
14 -5.267862 1 C s 140 -5.167478 6 C s
237 -4.969002 10 C s 120 -4.136610 5 H s
45 4.073505 2 C py 217 3.167911 9 H s
Vector 51 Occ=0.000000D+00 E= 1.126512D-01
MO Center= 8.1D-02, -5.1D-01, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.793593 14 H s 295 -2.727904 13 H s
240 2.653952 10 C pz 143 -1.673998 6 C pz
17 1.647515 1 C pz 46 -1.542068 2 C pz
75 0.934010 3 C pz 238 0.624255 10 C px
14 -0.550187 1 C s 43 0.527779 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141862D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.094630 1 C s 43 -9.376717 2 C s
238 -6.294617 10 C px 285 -4.039131 12 H s
237 3.886982 10 C s 217 3.747687 9 H s
198 3.660741 8 N s 45 3.513849 2 C py
295 -2.660777 13 H s 305 -2.483739 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198907D-01
MO Center= 2.8D-01, 3.4D-01, 5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.230314 1 C s 140 -7.468657 6 C s
73 6.153676 3 C px 237 4.641461 10 C s
141 4.301666 6 C px 142 -4.234104 6 C py
74 3.391003 3 C py 72 2.831115 3 C s
315 -2.639881 15 H s 266 -2.166254 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222413D-01
MO Center= -1.1D+00, 5.6D-01, -3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.502308 1 C pz 295 -4.330535 13 H s
305 4.030369 14 H s 43 -3.486986 2 C s
14 1.723280 1 C s 46 -1.485502 2 C pz
45 1.311962 2 C py 238 -1.214603 10 C px
44 1.201634 2 C px 143 1.163240 6 C pz
Vector 55 Occ=0.000000D+00 E= 1.267467D-01
MO Center= -3.4D-01, -3.9D-01, 6.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.146339 2 C s 14 -13.686312 1 C s
238 9.428319 10 C px 45 -9.116127 2 C py
44 -7.616510 2 C px 142 5.353420 6 C py
72 4.566709 3 C s 15 -4.269917 1 C px
285 -3.805762 12 H s 237 -3.166237 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335504D-01
MO Center= 1.6D-01, -2.1D-01, -3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.339423 1 C s 140 -7.632794 6 C s
315 4.390334 15 H s 73 4.324362 3 C px
141 4.342131 6 C px 237 4.066746 10 C s
120 -3.537515 5 H s 238 3.390784 10 C px
16 -3.204760 1 C py 305 -2.976587 14 H s
Vector 57 Occ=0.000000D+00 E= 1.418141D-01
MO Center= 7.8D-02, 8.7D-01, -2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.813784 2 C s 14 -11.068205 1 C s
315 -8.764243 15 H s 72 8.703264 3 C s
74 5.439710 3 C py 103 -5.338543 4 N py
217 -4.132389 9 H s 68 -3.910646 3 C s
142 -3.669027 6 C py 285 3.404917 12 H s
Vector 58 Occ=0.000000D+00 E= 1.441635D-01
MO Center= -9.7D-01, -3.1D-02, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.685713 2 C pz 240 -3.540749 10 C pz
75 -3.204594 3 C pz 17 -2.455520 1 C pz
43 -1.509880 2 C s 14 1.269801 1 C s
315 1.113518 15 H s 44 0.813422 2 C px
74 -0.795115 3 C py 72 -0.781465 3 C s
Vector 59 Occ=0.000000D+00 E= 1.533102D-01
MO Center= -1.4D+00, 4.0D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.437946 2 C s 14 11.774911 1 C s
140 7.794700 6 C s 285 -6.665846 12 H s
16 4.769479 1 C py 73 4.623699 3 C px
72 -4.464732 3 C s 315 3.889136 15 H s
101 -3.085992 4 N s 237 2.837755 10 C s
Vector 60 Occ=0.000000D+00 E= 1.618112D-01
MO Center= -9.2D-01, 7.9D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.987470 12 H s 43 6.816784 2 C s
315 6.611779 15 H s 74 -6.455427 3 C py
14 -5.665315 1 C s 140 -5.467145 6 C s
15 -4.856909 1 C px 142 -4.061336 6 C py
101 3.860469 4 N s 102 3.575537 4 N px
Vector 61 Occ=0.000000D+00 E= 1.726982D-01
MO Center= -8.4D-01, -2.0D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.858169 2 C s 14 -19.713587 1 C s
44 -10.476299 2 C px 237 -9.512859 10 C s
239 -6.178053 10 C py 15 -5.443812 1 C px
140 5.209110 6 C s 72 5.066789 3 C s
142 -4.978805 6 C py 74 -3.830995 3 C py
Vector 62 Occ=0.000000D+00 E= 1.740044D-01
MO Center= -1.3D+00, 8.4D-02, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.237190 2 C s 14 -8.744917 1 C s
305 -5.154244 14 H s 44 -5.073665 2 C px
237 -4.344966 10 C s 295 4.328305 13 H s
17 -3.644172 1 C pz 239 -2.881640 10 C py
15 -2.491963 1 C px 72 2.352699 3 C s
Vector 63 Occ=0.000000D+00 E= 1.809788D-01
MO Center= -5.0D-01, -1.4D-01, -2.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.019153 1 C s 43 -10.951608 2 C s
238 8.786108 10 C px 45 7.194512 2 C py
198 -6.970328 8 N s 15 6.219749 1 C px
16 -5.906150 1 C py 285 5.148138 12 H s
237 5.008248 10 C s 142 -3.739351 6 C py
Vector 64 Occ=0.000000D+00 E= 1.959868D-01
MO Center= -6.1D-01, 3.4D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.081339 2 C s 14 38.700972 1 C s
44 21.301136 2 C px 237 19.791059 10 C s
15 8.640145 1 C px 45 7.032850 2 C py
72 -6.727741 3 C s 238 -6.497842 10 C px
239 6.210361 10 C py 101 -4.837283 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979129D-01
MO Center= 4.6D-01, 4.4D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.372086 4 N s 140 -7.411337 6 C s
198 6.874321 8 N s 14 -5.337763 1 C s
136 -5.087577 6 C s 73 -4.712626 3 C px
74 4.585424 3 C py 315 -4.251452 15 H s
43 4.030161 2 C s 39 3.136410 2 C s
Vector 66 Occ=0.000000D+00 E= 2.003295D-01
MO Center= -1.1D+00, 1.7D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.520832 1 C s 43 -9.544627 2 C s
44 5.567405 2 C px 237 5.081908 10 C s
15 2.309382 1 C px 101 -2.232950 4 N s
294 -2.170988 13 H s 304 2.100740 14 H s
75 -2.032048 3 C pz 45 1.828085 2 C py
Vector 67 Occ=0.000000D+00 E= 2.055678D-01
MO Center= -1.4D+00, 2.0D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 66.933845 1 C s 43 -66.526268 2 C s
237 31.251442 10 C s 44 28.974034 2 C px
15 14.730416 1 C px 72 -14.214790 3 C s
45 13.116668 2 C py 140 -11.656555 6 C s
239 5.211907 10 C py 199 5.117785 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117021D-01
MO Center= 4.5D-02, 2.4D-01, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 15.351627 6 C s 14 -12.574886 1 C s
238 -11.187600 10 C px 73 -9.576512 3 C px
72 -6.897865 3 C s 237 -6.143029 10 C s
74 -5.778700 3 C py 198 5.699767 8 N s
15 -5.521811 1 C px 102 -5.511474 4 N px
Vector 69 Occ=0.000000D+00 E= 2.128103D-01
MO Center= 7.9D-01, -1.0D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.216724 1 C s 43 -7.473357 2 C s
237 5.346465 10 C s 140 -4.713088 6 C s
44 3.855380 2 C px 15 3.226847 1 C px
201 -2.998552 8 N pz 46 -2.715015 2 C pz
73 2.484009 3 C px 104 -2.404495 4 N pz
Vector 70 Occ=0.000000D+00 E= 2.345182D-01
MO Center= 3.8D-02, 7.7D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.588009 1 C s 43 -20.122203 2 C s
140 -17.047941 6 C s 73 8.485913 3 C px
44 6.655548 2 C px 45 6.677106 2 C py
15 6.554517 1 C px 72 -6.236876 3 C s
198 6.131406 8 N s 315 5.969334 15 H s
Vector 71 Occ=0.000000D+00 E= 2.407490D-01
MO Center= 1.0D-01, 9.6D-02, 1.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.120375 4 N s 74 5.835267 3 C py
315 -5.247939 15 H s 14 -5.028892 1 C s
73 -4.805804 3 C px 136 -4.042339 6 C s
45 -3.606849 2 C py 238 -2.421425 10 C px
198 2.287349 8 N s 233 -1.854261 10 C s
Vector 72 Occ=0.000000D+00 E= 2.438295D-01
MO Center= -4.8D-01, -1.3D-01, 6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.565673 1 C s 43 -21.289386 2 C s
73 8.474300 3 C px 44 7.724706 2 C px
45 7.630901 2 C py 237 7.205648 10 C s
140 -6.565937 6 C s 200 -6.426397 8 N py
15 6.323763 1 C px 238 -5.958563 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610340D-01
MO Center= -7.3D-02, 3.7D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.531004 2 C s 14 -12.241527 1 C s
140 -8.749019 6 C s 238 6.680791 10 C px
198 -5.892233 8 N s 237 -5.515767 10 C s
74 -5.409093 3 C py 44 -4.421300 2 C px
285 4.273593 12 H s 72 3.797006 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630798D-01
MO Center= 1.5D+00, -4.0D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.018328 2 C s 14 -4.845311 1 C s
44 -2.744148 2 C px 237 -2.190164 10 C s
46 -2.127132 2 C pz 240 1.926588 10 C pz
172 -1.887120 7 O pz 143 1.839665 6 C pz
17 1.550278 1 C pz 45 -1.465549 2 C py
Vector 75 Occ=0.000000D+00 E= 2.715340D-01
MO Center= 7.1D-01, -2.3D-01, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.284385 2 C s 14 -14.915396 1 C s
44 -12.121000 2 C px 198 9.727797 8 N s
237 -9.302944 10 C s 238 6.936777 10 C px
45 -6.332485 2 C py 101 -6.164353 4 N s
140 -5.676259 6 C s 73 5.101150 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865096D-01
MO Center= 8.5D-01, 6.9D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.315170 4 N s 198 -10.129080 8 N s
238 6.897955 10 C px 74 -6.199774 3 C py
72 -6.104336 3 C s 73 -5.432349 3 C px
315 5.195936 15 H s 43 -4.454896 2 C s
103 3.676255 4 N py 102 -3.593094 4 N px
Vector 77 Occ=0.000000D+00 E= 2.983207D-01
MO Center= 4.9D-01, 8.5D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.897704 8 N s 74 -13.332347 3 C py
315 11.151472 15 H s 14 -9.789412 1 C s
103 8.767155 4 N py 237 -7.861754 10 C s
238 -6.024288 10 C px 45 4.727401 2 C py
119 -4.526949 5 H s 142 4.352252 6 C py
Vector 78 Occ=0.000000D+00 E= 3.030173D-01
MO Center= -3.8D-01, -6.6D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.180561 1 C s 238 8.949769 10 C px
198 -5.959265 8 N s 74 5.490273 3 C py
216 5.495711 9 H s 200 5.454992 8 N py
140 -5.024178 6 C s 15 4.878682 1 C px
199 -4.638937 8 N px 237 4.606975 10 C s
Vector 79 Occ=0.000000D+00 E= 3.042836D-01
MO Center= -2.5D-01, -1.5D+00, -3.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.597447 3 C px 140 -9.357656 6 C s
45 8.218500 2 C py 101 -8.035874 4 N s
14 7.604981 1 C s 239 -6.578020 10 C py
233 -6.405872 10 C s 198 5.886670 8 N s
136 -5.426235 6 C s 141 5.134311 6 C px
Vector 80 Occ=0.000000D+00 E= 3.177181D-01
MO Center= 5.8D-02, -9.4D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.941696 2 C px 240 -4.333790 10 C pz
101 -4.144520 4 N s 10 -3.323064 1 C s
140 -3.178931 6 C s 43 -2.960656 2 C s
46 2.829978 2 C pz 103 -2.282189 4 N py
269 2.259688 11 O pz 119 2.236564 5 H s
Vector 81 Occ=0.000000D+00 E= 3.187801D-01
MO Center= -1.9D-01, 5.5D-03, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.692723 2 C px 43 -9.227294 2 C s
101 -6.767111 4 N s 14 6.459537 1 C s
140 -6.047421 6 C s 103 -5.243026 4 N py
10 -5.166477 1 C s 119 4.756454 5 H s
15 4.417805 1 C px 237 4.339422 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283447D-01
MO Center= 1.7D-01, 1.4D-01, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.390797 1 C s 43 -16.693733 2 C s
237 9.242135 10 C s 142 7.855149 6 C py
199 6.484043 8 N px 72 -5.545374 3 C s
102 -5.224238 4 N px 39 -4.338227 2 C s
103 -3.909256 4 N py 10 3.810696 1 C s
Vector 83 Occ=0.000000D+00 E= 3.412403D-01
MO Center= 1.2D+00, -8.6D-02, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.622317 1 C s 140 -25.879610 6 C s
43 -22.434727 2 C s 44 19.579669 2 C px
237 18.362138 10 C s 141 11.123327 6 C px
15 6.639661 1 C px 45 5.527491 2 C py
39 -4.488672 2 C s 199 4.197933 8 N px
Vector 84 Occ=0.000000D+00 E= 3.572796D-01
MO Center= 2.7D-01, -1.5D-01, -8.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.625559 2 C s 14 -15.219710 1 C s
238 12.155644 10 C px 72 7.855965 3 C s
140 -6.584910 6 C s 44 -5.755800 2 C px
102 5.763669 4 N px 200 5.590003 8 N py
169 -5.226602 7 O s 74 4.951091 3 C py
Vector 85 Occ=0.000000D+00 E= 3.642349D-01
MO Center= -4.1D-01, -4.1D-01, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -8.024963 11 O s 74 7.900131 3 C py
200 -7.180293 8 N py 14 5.872463 1 C s
45 -5.789742 2 C py 103 -5.771776 4 N py
198 5.498361 8 N s 216 -5.355762 9 H s
142 4.922616 6 C py 237 4.623060 10 C s
Vector 86 Occ=0.000000D+00 E= 3.700088D-01
MO Center= 1.3D-01, -3.1D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.408246 2 C s 14 -15.142851 1 C s
103 -9.582818 4 N py 44 -9.395006 2 C px
200 -8.080559 8 N py 237 -7.946143 10 C s
45 -6.358382 2 C py 238 6.326978 10 C px
72 5.752181 3 C s 198 -5.503047 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959762D-01
MO Center= 2.6D-01, -2.3D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.095433 2 C s 74 -6.951412 3 C py
169 -6.022594 7 O s 73 5.606856 3 C px
315 5.558827 15 H s 44 -5.394131 2 C px
239 -5.026458 10 C py 266 -4.596359 11 O s
198 3.891908 8 N s 39 -3.756378 2 C s
Vector 88 Occ=0.000000D+00 E= 4.200252D-01
MO Center= 3.5D-01, -4.5D-01, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.977838 2 C s 14 36.473027 1 C s
44 17.512907 2 C px 237 16.311153 10 C s
169 10.755801 7 O s 72 -9.709674 3 C s
15 7.977280 1 C px 140 -7.565727 6 C s
45 6.618453 2 C py 266 -6.030948 11 O s
Vector 89 Occ=0.000000D+00 E= 4.235829D-01
MO Center= -2.0D+00, 5.1D-01, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.237855 1 C pz 305 2.107239 14 H s
295 -1.955951 13 H s 304 1.919604 14 H s
294 -1.848584 13 H s 233 -1.338931 10 C s
46 -1.231135 2 C pz 238 -1.086128 10 C px
303 -0.986252 14 H s 293 0.977492 13 H s
Vector 90 Occ=0.000000D+00 E= 4.478732D-01
MO Center= -7.3D-01, 4.4D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.263747 2 C s 68 -8.922729 3 C s
233 8.721294 10 C s 14 -8.626793 1 C s
72 6.495965 3 C s 101 6.431876 4 N s
198 -5.639879 8 N s 39 5.506574 2 C s
44 -4.936239 2 C px 103 -4.936649 4 N py
Vector 91 Occ=0.000000D+00 E= 4.531985D-01
MO Center= -1.1D+00, -1.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.334399 1 C s 43 -47.248832 2 C s
237 23.239822 10 C s 44 20.562411 2 C px
140 -11.904058 6 C s 15 11.281473 1 C px
45 10.672032 2 C py 39 9.298716 2 C s
72 -8.103655 3 C s 68 -7.330791 3 C s
Vector 92 Occ=0.000000D+00 E= 4.602952D-01
MO Center= 3.5D-01, 2.1D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.473131 3 C s 199 7.630836 8 N px
233 7.018774 10 C s 10 -4.738960 1 C s
14 4.754707 1 C s 73 4.218600 3 C px
102 4.123468 4 N px 266 4.127603 11 O s
140 -4.007769 6 C s 119 -3.559409 5 H s
Vector 93 Occ=0.000000D+00 E= 4.718314D-01
MO Center= -8.7D-01, 4.2D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.771184 2 C s 14 -5.553525 1 C s
44 -3.539357 2 C px 68 3.433395 3 C s
136 -3.434018 6 C s 237 -3.021510 10 C s
198 2.631478 8 N s 10 -2.218977 1 C s
45 -1.956593 2 C py 17 -1.761743 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.878993D-01
MO Center= -2.0D+00, 8.2D-03, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.863033 1 C s 43 -13.324926 2 C s
238 -6.855067 10 C px 136 -6.272185 6 C s
266 -5.704894 11 O s 237 5.665689 10 C s
233 5.062263 10 C s 44 4.990385 2 C px
16 4.609180 1 C py 285 -4.375891 12 H s
Vector 95 Occ=0.000000D+00 E= 5.071577D-01
MO Center= -7.0D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.254679 2 C s 39 6.167904 2 C s
102 3.780313 4 N px 73 3.584830 3 C px
140 -3.557273 6 C s 238 3.573590 10 C px
69 3.531248 3 C px 136 3.381134 6 C s
101 -3.325901 4 N s 41 2.943288 2 C py
Vector 96 Occ=0.000000D+00 E= 5.185319D-01
MO Center= -1.6D+00, 1.6D-01, -2.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.776441 2 C s 14 -5.469151 1 C s
44 -4.284601 2 C px 237 -3.048864 10 C s
46 -2.946770 2 C pz 140 -2.659768 6 C s
136 -2.411330 6 C s 17 2.319695 1 C pz
238 2.314301 10 C px 13 -2.197132 1 C pz
Vector 97 Occ=0.000000D+00 E= 5.237058D-01
MO Center= -1.0D+00, 1.2D+00, 2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.135555 2 C s 14 -3.380495 1 C s
44 -1.814361 2 C px 71 1.742735 3 C pz
237 -1.519651 10 C s 304 1.510584 14 H s
294 -1.422736 13 H s 75 -1.174915 3 C pz
136 -1.177360 6 C s 45 -1.105218 2 C py
Vector 98 Occ=0.000000D+00 E= 5.308314D-01
MO Center= -4.8D-01, 1.7D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.333091 2 C s 14 -17.592278 1 C s
44 -10.949562 2 C px 136 -9.181898 6 C s
237 -8.249193 10 C s 45 -6.622768 2 C py
101 6.510772 4 N s 200 6.259586 8 N py
68 -6.180891 3 C s 140 -5.879734 6 C s
Vector 99 Occ=0.000000D+00 E= 5.363895D-01
MO Center= -5.4D-01, 8.5D-01, 8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.464423 10 C s 73 -9.032929 3 C px
101 8.399041 4 N s 140 8.015646 6 C s
198 -7.406579 8 N s 68 -7.265285 3 C s
136 6.357961 6 C s 314 -4.887055 15 H s
103 4.626664 4 N py 45 -4.575164 2 C py
Vector 100 Occ=0.000000D+00 E= 5.573841D-01
MO Center= -2.2D+00, 7.7D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.926841 2 C s 10 -19.240164 1 C s
14 -18.762186 1 C s 237 -9.917320 10 C s
44 -8.013669 2 C px 101 -6.055989 4 N s
6 5.999160 1 C s 72 5.991352 3 C s
68 5.040773 3 C s 239 -4.778404 10 C py
Vector 101 Occ=0.000000D+00 E= 5.645057D-01
MO Center= -1.1D-01, -1.3D-01, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.311275 2 C s 14 -10.801250 1 C s
101 -9.635450 4 N s 44 -8.603476 2 C px
198 -8.255892 8 N s 238 7.250058 10 C px
68 6.044663 3 C s 72 5.758884 3 C s
233 5.677274 10 C s 119 5.103407 5 H s
Vector 102 Occ=0.000000D+00 E= 5.745025D-01
MO Center= -1.2D+00, -3.6D-01, 8.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.062937 2 C s 14 -2.709957 1 C s
44 -2.570237 2 C px 13 2.400593 1 C pz
101 -2.412366 4 N s 198 -2.268903 8 N s
305 -2.236272 14 H s 294 -2.079409 13 H s
238 2.025248 10 C px 295 1.964957 13 H s
Vector 103 Occ=0.000000D+00 E= 5.852028D-01
MO Center= -2.1D-01, -7.3D-02, 1.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.427016 2 C s 14 -3.998761 1 C s
44 -3.038342 2 C px 198 -2.424149 8 N s
39 -2.244912 2 C s 238 2.167612 10 C px
13 -2.140049 1 C pz 72 1.971523 3 C s
233 1.898475 10 C s 237 -1.875605 10 C s
Vector 104 Occ=0.000000D+00 E= 5.916077D-01
MO Center= -1.3D+00, -1.2D-01, 5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.999507 10 C s 198 -7.762736 8 N s
39 -6.616424 2 C s 12 3.335468 1 C py
136 2.974925 6 C s 238 2.858549 10 C px
229 -2.802139 10 C s 194 -2.449434 8 N s
140 2.232571 6 C s 284 -2.140352 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002929D-01
MO Center= -7.6D-01, 1.7D+00, 7.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.187193 3 C s 74 10.602617 3 C py
101 -8.603936 4 N s 14 7.766326 1 C s
237 7.730296 10 C s 140 7.181595 6 C s
43 -7.056060 2 C s 314 -6.845852 15 H s
315 -6.358371 15 H s 136 5.608196 6 C s
Vector 106 Occ=0.000000D+00 E= 6.103421D-01
MO Center= 1.1D-01, 2.8D-01, -7.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.695796 2 C s 136 -4.432244 6 C s
14 -3.883403 1 C s 74 2.661924 3 C py
103 -2.147070 4 N py 237 -2.014810 10 C s
315 -2.005607 15 H s 101 1.972344 4 N s
39 1.811557 2 C s 44 -1.772564 2 C px
Vector 107 Occ=0.000000D+00 E= 6.144384D-01
MO Center= -3.5D-01, 1.0D-01, 9.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.123949 6 C s 14 14.813481 1 C s
43 -14.564524 2 C s 39 -9.516551 2 C s
198 -8.337347 8 N s 237 7.444960 10 C s
10 6.947313 1 C s 45 6.149327 2 C py
101 -5.304088 4 N s 44 5.046167 2 C px
Vector 108 Occ=0.000000D+00 E= 6.230796D-01
MO Center= -8.1D-01, 2.9D-01, -1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.041693 2 C s 14 3.697886 1 C s
237 1.984841 10 C s 42 -1.889714 2 C pz
46 1.880946 2 C pz 44 1.728189 2 C px
199 1.503822 8 N px 103 1.387326 4 N py
72 -1.374015 3 C s 101 -1.307860 4 N s
Vector 109 Occ=0.000000D+00 E= 6.337321D-01
MO Center= 8.4D-01, 5.0D-01, 6.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.208739 2 C s 14 -13.270269 1 C s
136 -9.205070 6 C s 199 -8.000582 8 N px
102 7.352169 4 N px 44 -7.108333 2 C px
237 -6.997982 10 C s 142 -6.867168 6 C py
72 6.772554 3 C s 216 5.703620 9 H s
Vector 110 Occ=0.000000D+00 E= 6.412869D-01
MO Center= 6.8D-01, 2.4D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 18.978717 6 C s 10 -9.962076 1 C s
39 9.863124 2 C s 14 -8.888357 1 C s
140 7.485735 6 C s 169 -5.723201 7 O s
132 -5.495484 6 C s 238 -3.869346 10 C px
304 3.427406 14 H s 200 -3.382975 8 N py
Vector 111 Occ=0.000000D+00 E= 6.569584D-01
MO Center= 1.7D-01, 1.1D-01, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.199607 10 C s 43 12.577744 2 C s
68 8.904474 3 C s 101 -8.006621 4 N s
238 6.983058 10 C px 72 4.992019 3 C s
198 -4.428654 8 N s 44 -4.392829 2 C px
229 -4.401980 10 C s 199 4.217571 8 N px
Vector 112 Occ=0.000000D+00 E= 6.693114D-01
MO Center= -6.1D-01, -2.6D-01, 8.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.650902 2 C s 10 9.306657 1 C s
266 -6.459213 11 O s 233 6.224085 10 C s
74 5.836563 3 C py 40 4.613157 2 C px
45 -4.068174 2 C py 68 4.080652 3 C s
234 -3.781421 10 C px 314 -3.600726 15 H s
Vector 113 Occ=0.000000D+00 E= 6.832558D-01
MO Center= -3.9D-01, -3.4D-02, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.104438 10 C s 39 10.293513 2 C s
14 -6.817642 1 C s 200 6.789562 8 N py
103 6.009565 4 N py 44 5.794397 2 C px
119 -5.543910 5 H s 216 5.160959 9 H s
40 4.803498 2 C px 140 -4.673690 6 C s
Vector 114 Occ=0.000000D+00 E= 6.917915D-01
MO Center= 1.2D-01, 7.4D-01, -2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.531855 2 C px 68 -3.857746 3 C s
137 -2.535394 6 C px 39 2.450382 2 C s
304 2.406731 14 H s 238 -2.200188 10 C px
41 2.077511 2 C py 101 -1.982738 4 N s
140 -1.918010 6 C s 14 -1.888845 1 C s
Vector 115 Occ=0.000000D+00 E= 6.970576D-01
MO Center= -2.1D-01, 3.4D-01, 8.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.168963 8 N py 216 7.546574 9 H s
103 6.815221 4 N py 68 6.613005 3 C s
119 -6.290623 5 H s 238 6.310278 10 C px
10 -5.544632 1 C s 233 -5.462733 10 C s
101 5.291123 4 N s 198 -4.982911 8 N s
Vector 116 Occ=0.000000D+00 E= 7.106471D-01
MO Center= 3.0D-01, -5.9D-01, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.086550 8 N s 14 1.928958 1 C s
46 -1.830072 2 C pz 201 -1.721947 8 N pz
240 1.522607 10 C pz 140 -1.499778 6 C s
97 -1.119625 4 N s 233 1.087620 10 C s
139 1.009385 6 C pz 13 -0.947797 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.124048D-01
MO Center= 3.4D-01, -1.2D-01, -1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.628334 8 N s 39 7.863493 2 C s
140 -6.299494 6 C s 68 -5.483568 3 C s
101 -5.436318 4 N s 41 5.350234 2 C py
70 4.597463 3 C py 97 -4.609276 4 N s
10 -3.961552 1 C s 138 3.776308 6 C py
Vector 118 Occ=0.000000D+00 E= 7.349983D-01
MO Center= 7.9D-01, 2.6D-01, -4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.476780 1 C s 43 -17.836541 2 C s
140 -13.731153 6 C s 237 12.696614 10 C s
44 11.185597 2 C px 198 -6.784671 8 N s
101 6.506868 4 N s 233 6.348692 10 C s
15 5.317292 1 C px 68 5.113094 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511798D-01
MO Center= 6.7D-02, -6.3D-02, 3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.125452 2 C s 68 -12.780300 3 C s
43 12.648073 2 C s 40 7.414099 2 C px
103 -7.304199 4 N py 198 -7.203340 8 N s
97 6.885506 4 N s 235 -6.708074 10 C py
72 5.956650 3 C s 74 5.711729 3 C py
Vector 120 Occ=0.000000D+00 E= 7.708698D-01
MO Center= 3.9D-01, 1.4D-02, -7.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.379193 8 N s 68 2.096289 3 C s
101 -1.827342 4 N s 39 -1.752644 2 C s
103 1.364606 4 N py 46 -1.207374 2 C pz
240 1.125669 10 C pz 201 -1.110672 8 N pz
17 1.055445 1 C pz 70 -0.989360 3 C py
Vector 121 Occ=0.000000D+00 E= 7.778323D-01
MO Center= 3.2D-01, 1.2D+00, -8.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.079201 4 N pz 101 -1.421744 4 N s
100 -1.140499 4 N pz 198 1.122570 8 N s
42 1.112769 2 C pz 75 -1.090610 3 C pz
71 -1.023548 3 C pz 97 0.990608 4 N s
143 -0.905913 6 C pz 236 -0.771204 10 C pz
Vector 122 Occ=0.000000D+00 E= 7.921426D-01
MO Center= 4.7D-01, 6.4D-01, 7.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.048611 8 N s 101 14.035415 4 N s
68 -9.631224 3 C s 103 -8.634135 4 N py
97 -8.119465 4 N s 233 5.855851 10 C s
45 -5.746117 2 C py 199 5.354765 8 N px
119 5.284140 5 H s 70 5.137284 3 C py
Vector 123 Occ=0.000000D+00 E= 8.098430D-01
MO Center= 4.4D-02, -1.4D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.852371 1 C s 43 -8.018310 2 C s
10 -5.218685 1 C s 101 -4.443180 4 N s
44 4.053731 2 C px 39 4.007619 2 C s
237 3.582261 10 C s 40 -3.522535 2 C px
169 3.065420 7 O s 136 -2.992617 6 C s
Vector 124 Occ=0.000000D+00 E= 8.127682D-01
MO Center= -1.2D-01, 2.9D-01, 2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.997803 1 C s 43 -14.697989 2 C s
39 9.437791 2 C s 10 -8.405438 1 C s
237 7.708613 10 C s 44 7.652167 2 C px
101 -6.418488 4 N s 97 5.731565 4 N s
233 -5.514877 10 C s 140 -5.122543 6 C s
Vector 125 Occ=0.000000D+00 E= 8.333727D-01
MO Center= -1.5D+00, 2.2D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.568297 10 C s 101 1.881756 4 N s
198 -1.738678 8 N s 97 -1.585049 4 N s
200 -1.330450 8 N py 41 1.315675 2 C py
140 1.208935 6 C s 194 1.116160 8 N s
45 -0.989752 2 C py 266 -0.941137 11 O s
Vector 126 Occ=0.000000D+00 E= 8.408384D-01
MO Center= -2.5D-01, 1.1D-01, 2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.289155 2 C s 233 -10.579876 10 C s
14 6.082338 1 C s 140 -6.108038 6 C s
10 -4.900380 1 C s 97 4.424436 4 N s
73 4.198758 3 C px 169 -3.793823 7 O s
41 -3.751362 2 C py 137 3.662017 6 C px
Vector 127 Occ=0.000000D+00 E= 8.587089D-01
MO Center= -3.0D-01, 6.1D-01, 2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.687671 1 C s 69 -6.922385 3 C px
39 -6.438845 2 C s 138 5.940509 6 C py
234 5.495226 10 C px 198 5.446176 8 N s
41 -5.002440 2 C py 98 -4.531106 4 N px
40 4.078548 2 C px 97 4.080308 4 N s
Vector 128 Occ=0.000000D+00 E= 8.925267D-01
MO Center= -6.8D-01, 2.2D-01, 8.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.822544 10 C py 262 1.474997 11 O s
43 -1.433936 2 C s 39 -1.357730 2 C s
14 1.291808 1 C s 266 1.230776 11 O s
97 1.216572 4 N s 138 -1.018978 6 C py
10 0.929939 1 C s 100 -0.894495 4 N pz
Vector 129 Occ=0.000000D+00 E= 9.030033D-01
MO Center= 1.0D-01, -8.5D-02, -8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.030072 8 N s 10 8.458592 1 C s
97 7.750693 4 N s 266 5.870969 11 O s
262 5.391709 11 O s 235 5.254438 10 C py
233 -4.934690 10 C s 138 -4.369327 6 C py
234 4.325090 10 C px 39 -4.250262 2 C s
Vector 130 Occ=0.000000D+00 E= 9.174627D-01
MO Center= -4.1D-01, -8.9D-02, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.035752 8 N s 14 5.676874 1 C s
138 4.476043 6 C py 43 -3.974665 2 C s
237 3.917687 10 C s 233 -3.673307 10 C s
97 -3.605399 4 N s 40 3.556157 2 C px
234 -3.304902 10 C px 199 3.113803 8 N px
Vector 131 Occ=0.000000D+00 E= 9.467842D-01
MO Center= 8.9D-02, -2.7D-01, -1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.197610 1 C s 43 -12.868246 2 C s
194 12.351771 8 N s 39 -9.720296 2 C s
234 -8.771247 10 C px 136 -7.627190 6 C s
137 7.508646 6 C px 44 6.871573 2 C px
140 -6.847883 6 C s 10 6.765814 1 C s
Vector 132 Occ=0.000000D+00 E= 9.676432D-01
MO Center= -1.2D+00, 5.1D-01, 9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.898444 2 C pz 71 -1.489618 3 C pz
86 1.300634 3 C dyz 100 1.116078 4 N pz
236 -0.821087 10 C pz 13 -0.809481 1 C pz
233 -0.702472 10 C s 69 -0.638811 3 C px
40 0.617534 2 C px 197 0.593232 8 N pz
Vector 133 Occ=0.000000D+00 E= 9.929235D-01
MO Center= -8.9D-02, 2.3D-01, -1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.004363 8 N pz 14 -1.405826 1 C s
71 1.340970 3 C pz 154 1.300124 6 C dyz
43 1.130721 2 C s 100 -1.101280 4 N pz
194 -0.941905 8 N s 13 0.935345 1 C pz
39 0.927621 2 C s 28 -0.901514 1 C dyz
Vector 134 Occ=0.000000D+00 E= 9.986227D-01
MO Center= -5.9D-01, 7.0D-01, 3.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.908361 3 C s 97 -10.854799 4 N s
40 -9.454602 2 C px 39 -6.649412 2 C s
234 5.608805 10 C px 41 -5.143572 2 C py
70 -4.965962 3 C py 43 4.932307 2 C s
14 -4.089841 1 C s 169 -4.032389 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019279D+00
MO Center= -6.4D-01, 4.0D-01, 3.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.249115 10 C s 10 -8.091556 1 C s
97 -6.794916 4 N s 40 -6.601939 2 C px
136 6.564195 6 C s 69 6.266762 3 C px
41 6.207126 2 C py 68 5.645756 3 C s
235 4.318788 10 C py 102 3.300511 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046996D+00
MO Center= -6.6D-01, 9.5D-02, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.452796 1 C s 40 3.260770 2 C px
233 -2.890893 10 C s 194 2.146557 8 N s
251 -1.669735 10 C dyz 43 -1.591887 2 C s
68 -1.544429 3 C s 235 -1.444075 10 C py
41 -1.397065 2 C py 14 1.378788 1 C s
Vector 137 Occ=0.000000D+00 E= 1.048514D+00
MO Center= -1.2D+00, -1.2D-01, 5.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.693033 2 C px 10 8.946924 1 C s
233 -7.825841 10 C s 194 6.407732 8 N s
68 -6.017604 3 C s 235 -5.031198 10 C py
39 4.340847 2 C s 70 4.102069 3 C py
169 3.491079 7 O s 43 -3.459676 2 C s
Vector 138 Occ=0.000000D+00 E= 1.066681D+00
MO Center= 2.7D-01, -2.2D-01, -4.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.767954 1 C pz 100 -1.443044 4 N pz
42 -1.210485 2 C pz 197 -1.100822 8 N pz
168 1.008134 7 O pz 265 0.974589 11 O pz
71 0.867598 3 C pz 139 0.842393 6 C pz
152 -0.829017 6 C dxz 172 -0.831804 7 O pz
Vector 139 Occ=0.000000D+00 E= 1.094507D+00
MO Center= 4.2D-01, 3.6D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.496214 3 C s 40 -6.412611 2 C px
266 6.023121 11 O s 10 -5.701748 1 C s
70 -5.627472 3 C py 39 -5.543842 2 C s
169 -5.204165 7 O s 238 5.069654 10 C px
140 -4.878193 6 C s 235 4.847339 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105502D+00
MO Center= 3.3D-01, -6.1D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.215092 6 C s 39 -6.010983 2 C s
235 4.260362 10 C py 266 3.418547 11 O s
169 -2.947539 7 O s 141 2.568315 6 C px
196 -2.384498 8 N py 41 2.287825 2 C py
140 -2.266932 6 C s 239 2.225506 10 C py
Vector 141 Occ=0.000000D+00 E= 1.109778D+00
MO Center= -8.6D-01, 1.4D-01, 2.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.239607 1 C pz 233 1.620675 10 C s
293 -1.527269 13 H s 303 1.479813 14 H s
100 1.440749 4 N pz 28 -1.341776 1 C dyz
41 1.136007 2 C py 17 -1.052434 1 C pz
235 0.982729 10 C py 240 0.915778 10 C pz
Vector 142 Occ=0.000000D+00 E= 1.116203D+00
MO Center= 6.2D-01, 2.7D-01, -9.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.716948 10 C s 39 -7.646610 2 C s
235 4.381379 10 C py 41 4.114052 2 C py
40 -4.069761 2 C px 43 -3.791835 2 C s
10 -3.112598 1 C s 262 -3.122042 11 O s
198 -2.589840 8 N s 165 2.549436 7 O s
Vector 143 Occ=0.000000D+00 E= 1.123243D+00
MO Center= -5.6D-02, 5.6D-01, 2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.721026 2 C s 69 1.730705 3 C px
70 1.625184 3 C py 68 -1.535839 3 C s
165 -1.454755 7 O s 262 1.437450 11 O s
97 -1.170751 4 N s 40 1.148128 2 C px
13 -1.139875 1 C pz 238 -1.024804 10 C px
Vector 144 Occ=0.000000D+00 E= 1.136313D+00
MO Center= 1.3D-01, -2.3D-01, 4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.320645 3 C s 43 6.789137 2 C s
39 -5.676185 2 C s 136 5.496592 6 C s
41 -5.208888 2 C py 235 -4.679095 10 C py
70 -4.523514 3 C py 14 -4.392846 1 C s
137 -4.150174 6 C px 99 4.096353 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140420D+00
MO Center= -3.0D-01, -9.7D-01, -5.1D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.712940 10 C s 136 8.659868 6 C s
194 -8.120529 8 N s 97 -7.655632 4 N s
266 -4.805034 11 O s 39 -4.370401 2 C s
137 -4.073132 6 C px 41 3.956741 2 C py
196 -3.839374 8 N py 69 3.489753 3 C px
Vector 146 Occ=0.000000D+00 E= 1.171969D+00
MO Center= 1.2D+00, 6.2D-02, -2.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.094475 2 C s 39 1.911087 2 C s
168 1.386072 7 O pz 41 1.316132 2 C py
240 -1.307599 10 C pz 197 1.254956 8 N pz
139 -1.177312 6 C pz 46 1.137543 2 C pz
169 -1.052145 7 O s 70 1.023310 3 C py
Vector 147 Occ=0.000000D+00 E= 1.180841D+00
MO Center= 1.1D+00, 4.1D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.041470 2 C s 43 5.134527 2 C s
41 4.899791 2 C py 233 -4.425850 10 C s
194 4.317657 8 N s 69 4.119114 3 C px
73 3.562647 3 C px 169 -3.485764 7 O s
142 -3.375174 6 C py 102 3.252295 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189533D+00
MO Center= -7.2D-01, -1.5D-02, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.029522 1 C s 43 -16.508246 2 C s
136 -8.600731 6 C s 237 7.455891 10 C s
39 7.351754 2 C s 44 6.854681 2 C px
97 6.649965 4 N s 10 6.446210 1 C s
165 6.150394 7 O s 40 5.242014 2 C px
Vector 149 Occ=0.000000D+00 E= 1.190846D+00
MO Center= -9.2D-01, -7.5D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.092948 1 C s 43 -10.552365 2 C s
39 5.047400 2 C s 136 -4.951553 6 C s
237 4.952941 10 C s 233 -4.900241 10 C s
44 4.643271 2 C px 10 4.459239 1 C s
97 4.043056 4 N s 194 3.763606 8 N s
Vector 150 Occ=0.000000D+00 E= 1.216228D+00
MO Center= -2.1D-01, 3.1D-01, 2.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.820973 2 C s 14 21.335118 1 C s
136 11.255199 6 C s 237 10.561780 10 C s
44 9.713562 2 C px 97 -8.487882 4 N s
194 -7.351528 8 N s 233 6.908798 10 C s
10 6.065036 1 C s 101 -5.419166 4 N s
Vector 151 Occ=0.000000D+00 E= 1.230139D+00
MO Center= -1.1D+00, -3.2D-01, 4.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.495396 2 C s 233 14.262992 10 C s
14 -12.467861 1 C s 10 -9.052455 1 C s
44 -7.139862 2 C px 41 6.950541 2 C py
235 6.849459 10 C py 237 -6.549339 10 C s
40 -5.444450 2 C px 238 5.074378 10 C px
Vector 152 Occ=0.000000D+00 E= 1.233888D+00
MO Center= -9.1D-01, 7.0D-02, -3.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.838916 2 C s 233 -7.138005 10 C s
43 6.105202 2 C s 14 -5.266999 1 C s
136 -4.545634 6 C s 97 3.569778 4 N s
68 -3.494820 3 C s 235 -3.141194 10 C py
237 -2.694544 10 C s 44 -2.635841 2 C px
Vector 153 Occ=0.000000D+00 E= 1.238973D+00
MO Center= -4.2D-01, 1.3D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.967059 2 C s 39 18.341625 2 C s
14 -16.270848 1 C s 233 -14.268090 10 C s
136 -12.159132 6 C s 97 8.705759 4 N s
44 -8.548372 2 C px 237 -8.327232 10 C s
70 6.304270 3 C py 68 -6.225659 3 C s
Vector 154 Occ=0.000000D+00 E= 1.255965D+00
MO Center= -7.1D-01, 2.0D-01, 3.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -9.974567 10 C s 39 9.550904 2 C s
43 -7.191127 2 C s 14 6.007802 1 C s
68 -5.698789 3 C s 41 -5.166895 2 C py
235 -4.394181 10 C py 44 3.989560 2 C px
97 -3.559385 4 N s 64 3.388489 3 C s
Vector 155 Occ=0.000000D+00 E= 1.275527D+00
MO Center= -5.4D-01, 7.0D-01, 9.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.679597 3 C s 39 -11.503135 2 C s
194 -10.568482 8 N s 70 -10.201930 3 C py
40 -9.698782 2 C px 97 -9.379705 4 N s
41 -9.297003 2 C py 101 -8.991033 4 N s
234 6.783025 10 C px 98 6.741694 4 N px
Vector 156 Occ=0.000000D+00 E= 1.280436D+00
MO Center= -7.5D-01, -1.0D-01, 7.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.370987 2 C s 68 -7.720070 3 C s
136 -6.935281 6 C s 43 6.743496 2 C s
262 -6.025378 11 O s 233 5.867050 10 C s
238 5.708918 10 C px 140 -5.540396 6 C s
69 5.405982 3 C px 98 5.045360 4 N px
Vector 157 Occ=0.000000D+00 E= 1.303810D+00
MO Center= -1.0D+00, -6.2D-02, 6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.701145 3 C s 13 -2.137008 1 C pz
97 -2.046095 4 N s 194 -1.927062 8 N s
55 -1.575360 2 C dxz 14 1.497559 1 C s
234 1.387473 10 C px 101 -1.315731 4 N s
57 1.304661 2 C dyz 304 -1.162116 14 H s
Vector 158 Occ=0.000000D+00 E= 1.313140D+00
MO Center= -7.1D-01, -2.1D-01, 5.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.733564 2 C s 136 -10.008705 6 C s
233 9.206294 10 C s 194 7.370808 8 N s
68 -5.493149 3 C s 196 5.104159 8 N py
235 -4.863800 10 C py 262 -4.388330 11 O s
70 3.691953 3 C py 43 3.664821 2 C s
Vector 159 Occ=0.000000D+00 E= 1.341106D+00
MO Center= -5.5D-01, 3.8D-01, 3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.632571 10 C s 43 10.973175 2 C s
68 -8.243705 3 C s 41 7.348359 2 C py
136 -6.070693 6 C s 165 5.482109 7 O s
14 -5.191550 1 C s 103 -4.669591 4 N py
69 4.394872 3 C px 44 -4.329022 2 C px
Vector 160 Occ=0.000000D+00 E= 1.351436D+00
MO Center= 1.2D-01, 1.4D-01, -2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.989541 2 C s 138 -5.486755 6 C py
69 4.849494 3 C px 41 4.670857 2 C py
99 -4.674270 4 N py 137 4.372445 6 C px
199 -4.271572 8 N px 98 4.210640 4 N px
233 -4.168267 10 C s 10 -3.785566 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373066D+00
MO Center= -2.5D-01, -5.8D-02, 2.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.180879 2 C s 28 2.200043 1 C dyz
195 -1.284912 8 N px 138 -1.218828 6 C py
212 -1.217934 8 N dyz 26 -1.186445 1 C dxz
234 -1.174093 10 C px 233 -1.082411 10 C s
235 -1.070340 10 C py 46 -1.005019 2 C pz
Vector 162 Occ=0.000000D+00 E= 1.379749D+00
MO Center= -3.0D-01, 5.6D-01, 1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.519593 6 C s 43 -8.934061 2 C s
262 7.929820 11 O s 233 6.975941 10 C s
235 6.766981 10 C py 68 -5.458277 3 C s
14 4.832588 1 C s 165 -4.560633 7 O s
40 -4.189741 2 C px 39 4.081290 2 C s
Vector 163 Occ=0.000000D+00 E= 1.396407D+00
MO Center= 3.4D-01, 9.5D-01, 1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.751448 3 C s 233 -8.967177 10 C s
119 -6.090219 5 H s 102 5.376865 4 N px
195 -5.358450 8 N px 234 -4.039623 10 C px
199 -3.500742 8 N px 103 3.405881 4 N py
64 -3.310350 3 C s 98 3.132586 4 N px
Vector 164 Occ=0.000000D+00 E= 1.411117D+00
MO Center= -4.7D-01, -3.1D-01, 9.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.961821 3 C s 39 7.543185 2 C s
136 7.538256 6 C s 43 -6.343838 2 C s
137 -4.835261 6 C px 262 -4.856748 11 O s
216 -4.657455 9 H s 235 -4.576927 10 C py
69 -3.900887 3 C px 14 3.838476 1 C s
Vector 165 Occ=0.000000D+00 E= 1.427539D+00
MO Center= -1.6D+00, -5.1D-02, 5.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.435074 1 C pz 293 -2.408317 13 H s
303 2.413958 14 H s 28 -2.394885 1 C dyz
137 2.372826 6 C px 101 -1.898380 4 N s
165 -1.894969 7 O s 304 1.826140 14 H s
9 1.639719 1 C pz 196 1.464600 8 N py
Vector 166 Occ=0.000000D+00 E= 1.446877D+00
MO Center= -5.8D-01, -1.8D-02, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.046588 2 C s 233 4.754188 10 C s
216 -4.574425 9 H s 14 -3.948470 1 C s
45 -3.803022 2 C py 198 3.510738 8 N s
195 3.354504 8 N px 40 3.298129 2 C px
68 3.287435 3 C s 314 -3.132985 15 H s
Vector 167 Occ=0.000000D+00 E= 1.454801D+00
MO Center= -3.5D-01, 2.4D-01, 4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.960781 2 C px 136 11.213000 6 C s
39 9.250688 2 C s 97 8.912651 4 N s
68 -7.634263 3 C s 235 -7.400609 10 C py
70 7.194590 3 C py 194 6.184683 8 N s
266 -5.982588 11 O s 233 5.800666 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468176D+00
MO Center= -7.1D-01, 2.6D-02, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.473910 3 C s 136 8.850740 6 C s
101 -7.960082 4 N s 39 -6.214121 2 C s
10 5.364392 1 C s 97 -5.104534 4 N s
233 4.676060 10 C s 195 -3.939007 8 N px
41 -3.661181 2 C py 64 -3.606194 3 C s
Vector 169 Occ=0.000000D+00 E= 1.481290D+00
MO Center= -2.6D-01, 3.1D-01, 2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.419245 3 C s 57 -1.984823 2 C dyz
26 -1.892687 1 C dxz 28 1.766828 1 C dyz
39 -1.737399 2 C s 84 -1.680463 3 C dxz
43 1.630332 2 C s 86 -1.432189 3 C dyz
55 -1.402407 2 C dxz 113 -1.211850 4 N dxz
Vector 170 Occ=0.000000D+00 E= 1.485992D+00
MO Center= -6.2D-01, 8.1D-01, -1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.445169 1 C s 43 -7.231562 2 C s
39 7.040550 2 C s 136 -6.794036 6 C s
10 6.380852 1 C s 68 -6.192058 3 C s
74 5.828776 3 C py 103 -5.663959 4 N py
70 5.217125 3 C py 119 4.833346 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492489D+00
MO Center= -3.9D-01, 7.7D-02, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.819528 1 C s 68 4.171364 3 C s
14 3.550164 1 C s 39 -3.493157 2 C s
233 3.410212 10 C s 43 -2.946812 2 C s
237 2.381566 10 C s 303 2.191874 14 H s
6 -2.147781 1 C s 28 -2.042378 1 C dyz
Vector 172 Occ=0.000000D+00 E= 1.510774D+00
MO Center= -9.3D-01, 1.9D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.733866 2 C s 68 -13.475269 3 C s
233 -11.715143 10 C s 10 -11.364051 1 C s
195 -5.548533 8 N px 40 5.460879 2 C px
70 4.113357 3 C py 6 4.046600 1 C s
29 3.827704 1 C dzz 24 3.387372 1 C dxx
Vector 173 Occ=0.000000D+00 E= 1.518887D+00
MO Center= 8.0D-02, 3.1D-02, -5.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.512730 8 N s 233 -8.252796 10 C s
97 -5.646867 4 N s 194 4.955563 8 N s
101 -4.341207 4 N s 14 -4.121837 1 C s
10 -3.776506 1 C s 234 -3.453955 10 C px
237 -3.335259 10 C s 69 3.103119 3 C px
Vector 174 Occ=0.000000D+00 E= 1.525618D+00
MO Center= 1.1D-01, -7.4D-02, -2.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.241806 2 C s 68 -10.878424 3 C s
198 -8.772111 8 N s 97 6.251779 4 N s
194 -5.906820 8 N s 101 5.847825 4 N s
40 5.484812 2 C px 138 -5.092546 6 C py
70 4.784793 3 C py 196 -3.575765 8 N py
Vector 175 Occ=0.000000D+00 E= 1.532776D+00
MO Center= 6.3D-01, 3.5D-01, -2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.704094 6 C s 137 -12.178012 6 C px
165 11.054386 7 O s 97 -10.131522 4 N s
101 -8.710749 4 N s 194 -8.105382 8 N s
68 7.866187 3 C s 99 6.614991 4 N py
195 6.633572 8 N px 132 -5.762164 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565007D+00
MO Center= -1.8D-01, 4.1D-01, 2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.394404 4 N px 233 8.291719 10 C s
41 8.161412 2 C py 69 7.852024 3 C px
235 6.104198 10 C py 138 -5.350286 6 C py
14 -4.676238 1 C s 140 4.357267 6 C s
40 -4.053337 2 C px 99 -3.750756 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591417D+00
MO Center= -1.1D+00, 6.5D-01, 8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.244776 8 N s 98 -6.128291 4 N px
234 -6.043845 10 C px 41 5.410928 2 C py
40 4.596500 2 C px 140 -4.381738 6 C s
195 -4.153071 8 N px 262 -3.976578 11 O s
165 -3.919224 7 O s 64 -3.821621 3 C s
Vector 178 Occ=0.000000D+00 E= 1.619119D+00
MO Center= -1.0D+00, 1.6D-01, 1.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.747845 10 C s 39 -7.688515 2 C s
40 -6.527447 2 C px 235 6.439295 10 C py
68 6.265422 3 C s 262 5.336446 11 O s
14 4.896639 1 C s 10 -4.822181 1 C s
229 -3.151653 10 C s 119 2.870493 5 H s
Vector 179 Occ=0.000000D+00 E= 1.619179D+00
MO Center= -5.8D-01, 4.6D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.498200 1 C dxz 55 2.475830 2 C dxz
10 2.428537 1 C s 14 -2.280395 1 C s
6 -2.204444 1 C s 27 -1.893562 1 C dyy
99 1.826728 4 N py 194 -1.808368 8 N s
86 1.745301 3 C dyz 234 1.618772 10 C px
Vector 180 Occ=0.000000D+00 E= 1.636854D+00
MO Center= -1.1D+00, -2.3D-01, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.337063 2 C s 233 -16.164815 10 C s
68 -15.561980 3 C s 235 -12.797713 10 C py
40 12.426233 2 C px 262 -11.562109 11 O s
194 10.497468 8 N s 198 7.892294 8 N s
234 -7.327612 10 C px 196 6.431542 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675658D+00
MO Center= -2.7D-01, 3.3D-01, 2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.274207 1 C s 43 -12.272878 2 C s
237 7.425912 10 C s 99 6.584413 4 N py
140 -6.067356 6 C s 137 -5.955421 6 C px
44 4.840065 2 C px 136 4.034371 6 C s
196 -4.036493 8 N py 6 3.723230 1 C s
Vector 182 Occ=0.000000D+00 E= 1.738006D+00
MO Center= 1.2D+00, 3.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.198715 6 C s 194 -7.064992 8 N s
137 -6.688024 6 C px 97 -6.473783 4 N s
68 5.863567 3 C s 99 5.511694 4 N py
140 4.899227 6 C s 196 -4.567193 8 N py
14 -4.203212 1 C s 165 4.079742 7 O s
Vector 183 Occ=0.000000D+00 E= 1.774545D+00
MO Center= 4.8D-01, -7.1D-01, -2.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.506293 2 C s 194 2.249365 8 N s
233 -2.075471 10 C s 235 -1.509467 10 C py
10 -1.426175 1 C s 196 1.314342 8 N py
249 1.282353 10 C dxz 154 -1.249316 6 C dyz
278 -1.143532 11 O dxz 183 1.081221 7 O dyz
Vector 184 Occ=0.000000D+00 E= 1.782000D+00
MO Center= -3.1D-01, -7.9D-01, 1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.060714 1 C s 233 -6.078813 10 C s
195 -4.787781 8 N px 137 4.409302 6 C px
39 -4.220350 2 C s 41 -4.229638 2 C py
196 4.007067 8 N py 215 3.803412 9 H s
136 -3.611569 6 C s 194 3.602906 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786726D+00
MO Center= 1.7D-01, -1.3D-01, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.294714 2 C s 233 -7.018995 10 C s
196 5.967367 8 N py 235 -5.298905 10 C py
98 4.808933 4 N px 64 4.183702 3 C s
215 3.889073 9 H s 10 -3.727369 1 C s
85 3.677464 3 C dyy 216 3.408593 9 H s
Vector 186 Occ=0.000000D+00 E= 1.834699D+00
MO Center= 3.5D-01, -1.2D-01, -3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.647383 10 C px 41 -5.852897 2 C py
195 5.835298 8 N px 138 5.728075 6 C py
14 -5.662733 1 C s 43 5.628622 2 C s
196 4.674211 8 N py 233 -3.884925 10 C s
69 -3.813439 3 C px 235 -3.824842 10 C py
Vector 187 Occ=0.000000D+00 E= 1.851730D+00
MO Center= 3.7D-01, -3.6D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.207384 8 N s 97 -5.573178 4 N s
43 -3.940370 2 C s 14 3.326685 1 C s
233 -3.061309 10 C s 41 -2.548467 2 C py
216 -2.359163 9 H s 200 -2.173842 8 N py
190 -2.089741 8 N s 213 -2.049698 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928007D+00
MO Center= -6.9D-01, 7.0D-01, 6.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.714473 1 C s 194 6.695853 8 N s
41 4.763784 2 C py 97 -4.742667 4 N s
14 4.500539 1 C s 56 3.877176 2 C dyy
82 -3.743501 3 C dxx 69 3.600500 3 C px
43 -3.233412 2 C s 6 -3.103178 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985408D+00
MO Center= 7.8D-01, -2.5D-01, -5.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.132519 6 C dyz 249 1.934985 10 C dxz
57 -1.725618 2 C dyz 210 1.655044 8 N dxz
113 -1.422249 4 N dxz 84 -1.299572 3 C dxz
97 1.214664 4 N s 194 1.215911 8 N s
183 -1.080571 7 O dyz 212 0.880716 8 N dyz
Vector 190 Occ=0.000000D+00 E= 2.009788D+00
MO Center= 8.0D-01, 6.0D-01, -3.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.049536 4 N s 194 9.696411 8 N s
68 -7.712321 3 C s 39 7.074615 2 C s
233 -7.083611 10 C s 136 -5.281437 6 C s
14 4.894855 1 C s 137 4.613487 6 C px
101 -4.192606 4 N s 93 -3.987828 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039109D+00
MO Center= 3.2D-01, 4.1D-01, -7.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.019540 8 N s 14 9.423031 1 C s
43 -8.800174 2 C s 97 -6.611311 4 N s
198 -4.910097 8 N s 237 4.532461 10 C s
85 3.329983 3 C dyy 44 3.260659 2 C px
41 -3.050683 2 C py 101 2.924834 4 N s
Vector 192 Occ=0.000000D+00 E= 2.063659D+00
MO Center= 3.8D-01, -6.5D-02, -1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 21.264323 8 N s 97 14.819326 4 N s
68 -12.448950 3 C s 40 8.888301 2 C px
136 -8.853160 6 C s 39 8.747384 2 C s
137 6.544213 6 C px 70 5.724238 3 C py
233 -5.709557 10 C s 98 -5.322333 4 N px
Vector 193 Occ=0.000000D+00 E= 2.091273D+00
MO Center= 1.3D+00, -1.3D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.782639 8 N s 68 -5.334255 3 C s
97 5.320117 4 N s 40 3.761776 2 C px
136 -3.705869 6 C s 39 3.640905 2 C s
137 2.636253 6 C px 70 2.535267 3 C py
233 -2.473159 10 C s 235 -2.452672 10 C py
Vector 194 Occ=0.000000D+00 E= 2.128920D+00
MO Center= -1.5D-01, -1.0D+00, 1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.249151 8 N s 68 -4.346122 3 C s
97 3.746575 4 N s 39 2.966101 2 C s
136 -2.801697 6 C s 251 -2.541836 10 C dyz
137 2.364279 6 C px 40 2.259254 2 C px
70 1.924126 3 C py 99 -1.750801 4 N py
Vector 195 Occ=0.000000D+00 E= 2.133330D+00
MO Center= 1.8D-01, 8.1D-01, 4.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.895185 4 N s 198 6.660634 8 N s
97 6.524268 4 N s 233 -6.242363 10 C s
68 5.498262 3 C s 83 5.359182 3 C dxy
313 4.563898 15 H s 118 -3.618509 5 H s
112 3.595579 4 N dxy 85 -3.279157 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285074D+00
MO Center= 9.4D-01, 1.1D-01, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.582926 2 C s 118 5.418429 5 H s
215 5.330550 9 H s 136 -5.291324 6 C s
137 4.222185 6 C px 14 -4.028628 1 C s
194 4.029258 8 N s 211 -4.015332 8 N dyy
101 3.985453 4 N s 150 3.819589 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.327644D+00
MO Center= -5.3D-02, -5.7D-01, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.322057 9 H s 248 6.021071 10 C dxy
209 4.155728 8 N dxy 137 3.924642 6 C px
53 -3.727489 2 C dxx 165 -3.553247 7 O s
195 -3.518580 8 N px 56 3.174212 2 C dyy
198 2.655967 8 N s 250 2.629665 10 C dyy
Vector 198 Occ=0.000000D+00 E= 2.354530D+00
MO Center= 6.2D-01, 1.6D-03, -3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.605627 8 N s 233 -4.989531 10 C s
118 -4.819119 5 H s 190 -4.340049 8 N s
208 -3.844703 8 N dxx 313 3.688514 15 H s
211 -3.489340 8 N dyy 40 3.188259 2 C px
83 3.099260 3 C dxy 85 -2.910235 3 C dyy
Vector 199 Occ=0.000000D+00 E= 2.407912D+00
MO Center= 4.8D-01, 3.7D-01, -2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.059469 3 C s 118 3.845387 5 H s
111 -3.668626 4 N dxx 85 3.530103 3 C dyy
68 -3.345731 3 C s 39 3.105993 2 C s
93 -2.927517 4 N s 153 2.904143 6 C dyy
114 -2.872596 4 N dyy 53 -2.760597 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.553115D+00
MO Center= -2.3D+00, 1.9D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.345472 13 H s 303 -2.298758 14 H s
13 -1.487207 1 C pz 17 1.204414 1 C pz
292 -0.938291 13 H s 302 0.935508 14 H s
305 0.934170 14 H s 295 -0.900029 13 H s
9 -0.694599 1 C pz 67 0.614126 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597729D+00
MO Center= 5.4D-01, -5.6D-01, -5.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.896941 2 C s 165 5.743800 7 O s
43 -4.938029 2 C s 14 4.667762 1 C s
262 -3.955074 11 O s 68 -3.232841 3 C s
250 3.147102 10 C dyy 166 -2.987208 7 O px
151 2.940845 6 C dxy 194 2.876897 8 N s
Vector 202 Occ=0.000000D+00 E= 2.614923D+00
MO Center= 3.0D-01, -7.7D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.297048 11 O s 264 3.706380 11 O py
235 3.498763 10 C py 151 -3.122849 6 C dxy
43 -2.632399 2 C s 248 -2.537931 10 C dxy
247 -2.472148 10 C dxx 229 -2.374975 10 C s
165 2.271129 7 O s 101 2.244890 4 N s
Vector 203 Occ=0.000000D+00 E= 2.638422D+00
MO Center= 6.6D-01, -4.6D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.366996 11 O s 165 -6.206036 7 O s
235 6.054923 10 C py 194 -4.103836 8 N s
137 3.890363 6 C px 40 -3.498122 2 C px
264 3.388103 11 O py 39 -3.259130 2 C s
43 -3.196778 2 C s 151 2.969894 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.712212D+00
MO Center= 1.1D+00, -3.4D-01, -3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.108464 7 O s 14 -7.546989 1 C s
43 6.189124 2 C s 262 4.646393 11 O s
166 -4.422185 7 O px 132 -4.274056 6 C s
137 -4.173259 6 C px 194 -3.563518 8 N s
237 -3.544962 10 C s 44 -3.494232 2 C px
Vector 205 Occ=0.000000D+00 E= 2.736919D+00
MO Center= -1.5D-01, 4.3D-02, -8.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.238791 7 O s 194 -2.201069 8 N s
262 2.109194 11 O s 14 -1.681923 1 C s
137 -1.687057 6 C px 132 -1.454424 6 C s
166 -1.346864 7 O px 46 -1.097496 2 C pz
153 -1.094401 6 C dyy 208 1.059580 8 N dxx
Vector 206 Occ=0.000000D+00 E= 2.778289D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.592480 11 O s 194 4.445662 8 N s
283 -4.291069 12 H s 39 -3.651250 2 C s
165 -3.451431 7 O s 97 3.319382 4 N s
12 2.804429 1 C py 137 2.789885 6 C px
233 -2.739813 10 C s 238 2.665624 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832681D+00
MO Center= 1.9D-01, 7.3D-01, -1.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.284444 6 C pz 293 -1.239938 13 H s
67 1.170334 3 C pz 303 1.172592 14 H s
13 0.931530 1 C pz 131 0.844437 6 C pz
63 -0.825911 3 C pz 139 0.623356 6 C pz
181 -0.562274 7 O dxz 113 0.523745 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.910198D+00
MO Center= -5.0D-01, -5.5D-01, 3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593090 10 C pz 293 1.328371 13 H s
303 -1.250993 14 H s 13 -1.150193 1 C pz
228 -1.035474 10 C pz 236 -0.815196 10 C pz
135 -0.791922 6 C pz 42 0.676964 2 C pz
57 0.624699 2 C dyz 280 -0.593924 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948357D+00
MO Center= -4.4D-01, 5.2D-01, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.436331 2 C pz 86 0.961078 3 C dyz
34 -0.932512 2 C pz 67 -0.873561 3 C pz
135 -0.813154 6 C pz 63 0.584656 3 C pz
139 0.580070 6 C pz 303 0.582613 14 H s
251 -0.573431 10 C dyz 42 -0.539141 2 C pz
Vector 210 Occ=0.000000D+00 E= 2.965703D+00
MO Center= -7.6D-01, 5.9D-01, 4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.552371 1 C s 43 -4.555303 2 C s
313 -3.748497 15 H s 140 -3.552103 6 C s
97 3.081872 4 N s 198 -2.916439 8 N s
165 -2.893410 7 O s 70 2.843066 3 C py
266 2.855943 11 O s 136 -2.779832 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032114D+00
MO Center= 3.2D-01, 4.3D-02, -6.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.923786 8 N s 215 3.763182 9 H s
118 -3.473149 5 H s 196 3.146673 8 N py
68 -3.021312 3 C s 266 -2.429838 11 O s
99 2.405337 4 N py 97 2.366882 4 N s
101 -2.262010 4 N s 283 -2.224784 12 H s
Vector 212 Occ=0.000000D+00 E= 3.073204D+00
MO Center= -1.1D-01, 8.1D-01, 2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.051375 2 C s 68 -8.661483 3 C s
70 5.321999 3 C py 40 5.026609 2 C px
101 4.746407 4 N s 262 -4.640713 11 O s
97 4.435267 4 N s 99 -4.412195 4 N py
14 -4.253173 1 C s 233 -4.129446 10 C s
Vector 213 Occ=0.000000D+00 E= 3.107969D+00
MO Center= -6.9D-01, -2.4D-01, 4.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.370719 12 H s 198 2.923508 8 N s
215 2.930874 9 H s 6 -2.892896 1 C s
196 2.849856 8 N py 10 -2.782440 1 C s
165 2.729515 7 O s 303 2.558463 14 H s
68 2.424230 3 C s 293 2.412683 13 H s
Vector 214 Occ=0.000000D+00 E= 3.131653D+00
MO Center= -1.5D+00, 1.3D-01, 9.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -1.527034 14 H s 293 1.444288 13 H s
13 -1.028470 1 C pz 28 1.002901 1 C dyz
80 0.724079 3 C dyz 22 -0.719259 1 C dyz
243 -0.721642 10 C dxz 194 -0.596858 8 N s
39 -0.584491 2 C s 9 -0.578807 1 C pz
Vector 215 Occ=0.000000D+00 E= 3.172094D+00
MO Center= -1.3D+00, 3.8D-01, 9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.693377 13 H s 26 1.418299 1 C dxz
39 1.051061 2 C s 13 -1.026676 1 C pz
303 -0.961414 14 H s 20 -0.893520 1 C dxz
28 0.872365 1 C dyz 80 -0.828195 3 C dyz
9 -0.688270 1 C pz 165 0.684425 7 O s
Vector 216 Occ=0.000000D+00 E= 3.194343D+00
MO Center= 2.4D-01, 1.9D-01, -9.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.567584 7 O s 68 5.112498 3 C s
97 -4.078802 4 N s 233 3.956945 10 C s
101 -2.909731 4 N s 64 -2.744427 3 C s
40 -2.718286 2 C px 14 2.657900 1 C s
99 2.528313 4 N py 82 -2.421460 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.198751D+00
MO Center= -1.3D+00, 2.9D-01, 8.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.596199 1 C s 68 2.341306 3 C s
64 -2.283043 3 C s 165 -2.009885 7 O s
10 1.976837 1 C s 85 -1.869702 3 C dyy
262 1.838740 11 O s 43 -1.823706 2 C s
233 1.720448 10 C s 6 -1.657309 1 C s
Vector 218 Occ=0.000000D+00 E= 3.228936D+00
MO Center= -1.1D-01, 2.8D-01, 1.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.162626 7 O s 43 1.521476 2 C s
39 1.406620 2 C s 137 -1.219664 6 C px
194 -1.134154 8 N s 68 -0.956189 3 C s
148 -0.944231 6 C dyz 169 -0.888730 7 O s
70 0.879105 3 C py 10 -0.860562 1 C s
Vector 219 Occ=0.000000D+00 E= 3.238759D+00
MO Center= 7.7D-01, 2.1D-01, -5.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.252012 7 O s 43 4.644658 2 C s
137 -3.693512 6 C px 68 -3.651642 3 C s
194 -2.882215 8 N s 238 2.546894 10 C px
39 2.528338 2 C s 140 -2.517757 6 C s
262 -2.217658 11 O s 14 -2.124740 1 C s
Vector 220 Occ=0.000000D+00 E= 3.254981D+00
MO Center= -7.4D-01, -1.2D-01, 4.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.824641 11 O s 43 -3.380823 2 C s
14 3.301677 1 C s 194 -2.756815 8 N s
68 2.709161 3 C s 136 2.675362 6 C s
235 2.491003 10 C py 196 -2.401827 8 N py
266 -1.943636 11 O s 215 -1.927269 9 H s
Vector 221 Occ=0.000000D+00 E= 3.291739D+00
MO Center= 8.5D-01, 3.2D-01, -5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.463705 6 C dyz 154 -1.238973 6 C dyz
262 0.915344 11 O s 165 -0.768694 7 O s
233 -0.676563 10 C s 43 -0.586778 2 C s
51 -0.582401 2 C dyz 146 -0.585180 6 C dxz
84 -0.504050 3 C dxz 78 0.490053 3 C dxz
Vector 222 Occ=0.000000D+00 E= 3.311527D+00
MO Center= -3.3D-01, 4.2D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.883942 11 O s 68 -4.154521 3 C s
43 3.867599 2 C s 14 -3.363316 1 C s
101 3.020271 4 N s 40 2.575879 2 C px
233 -2.532372 10 C s 10 2.192344 1 C s
266 -1.989087 11 O s 70 1.891630 3 C py
Vector 223 Occ=0.000000D+00 E= 3.325313D+00
MO Center= -4.4D-01, 7.8D-01, 4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.533900 2 C s 313 -3.515163 15 H s
136 -3.366651 6 C s 97 3.323042 4 N s
85 2.546837 3 C dyy 53 -2.486431 2 C dxx
233 -2.491363 10 C s 35 -2.187644 2 C s
165 2.183770 7 O s 10 -2.171953 1 C s
Vector 224 Occ=0.000000D+00 E= 3.339888D+00
MO Center= -1.4D+00, -3.1D-01, 8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.652398 11 O s 40 -6.914087 2 C px
39 -5.405143 2 C s 235 5.376244 10 C py
10 -5.282436 1 C s 165 -3.860971 7 O s
14 -2.818819 1 C s 293 2.399797 13 H s
303 2.349817 14 H s 194 -2.230028 8 N s
Vector 225 Occ=0.000000D+00 E= 3.365052D+00
MO Center= 6.7D-01, 4.5D-01, -4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.530016 6 C dxz 262 1.243281 11 O s
152 -1.076074 6 C dxz 39 -0.897584 2 C s
78 0.855840 3 C dxz 165 -0.746964 7 O s
235 0.725892 10 C py 40 -0.595131 2 C px
68 0.560739 3 C s 9 -0.450423 1 C pz
Vector 226 Occ=0.000000D+00 E= 3.375363D+00
MO Center= -6.1D-01, -2.8D-01, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.600574 10 C dyz 251 -1.056276 10 C dyz
84 0.776557 3 C dxz 78 -0.749942 3 C dxz
26 0.472558 1 C dxz 233 -0.433731 10 C s
28 -0.398858 1 C dyz 80 0.378606 3 C dyz
46 -0.375542 2 C pz 146 0.349549 6 C dxz
Vector 227 Occ=0.000000D+00 E= 3.405103D+00
MO Center= -3.8D-01, -2.6D-01, 2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.686142 10 C dxz 243 1.567211 10 C dxz
68 -1.064338 3 C s 40 0.921844 2 C px
42 -0.914589 2 C pz 80 0.906014 3 C dyz
39 0.818907 2 C s 97 0.741260 4 N s
154 0.643387 6 C dyz 262 -0.640405 11 O s
Vector 228 Occ=0.000000D+00 E= 3.431405D+00
MO Center= -9.7D-01, 5.5D-01, 7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.671148 4 N px 39 3.742013 2 C s
69 3.566592 3 C px 97 -3.176025 4 N s
234 -2.403671 10 C px 138 -2.353804 6 C py
195 -2.310486 8 N px 313 -1.794846 15 H s
41 1.739679 2 C py 64 1.713139 3 C s
Vector 229 Occ=0.000000D+00 E= 3.433894D+00
MO Center= 3.4D-02, -4.1D-01, -2.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.093848 10 C s 40 -6.142047 2 C px
10 -6.097011 1 C s 235 5.000687 10 C py
41 4.421412 2 C py 69 3.576044 3 C px
43 3.404744 2 C s 14 -3.249640 1 C s
39 -2.843162 2 C s 237 -2.527891 10 C s
Vector 230 Occ=0.000000D+00 E= 3.473542D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.901596 3 C s 10 -7.757161 1 C s
40 -6.093054 2 C px 43 5.949870 2 C s
14 -5.015958 1 C s 41 -4.091464 2 C py
11 -3.871404 1 C px 70 -3.520887 3 C py
44 -3.279844 2 C px 237 -3.083611 10 C s
Vector 231 Occ=0.000000D+00 E= 3.494806D+00
MO Center= -1.9D+00, 6.0D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.656570 1 C dxz 9 -1.362984 1 C pz
68 1.090192 3 C s 42 -0.956697 2 C pz
303 -0.930765 14 H s 22 0.912369 1 C dyz
233 -0.879033 10 C s 20 -0.872314 1 C dxz
41 -0.810252 2 C py 28 -0.687376 1 C dyz
Vector 232 Occ=0.000000D+00 E= 3.557684D+00
MO Center= -8.7D-02, 1.8D-02, 1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.231016 2 C px 97 4.133022 4 N s
39 3.782230 2 C s 43 3.575010 2 C s
70 3.189392 3 C py 10 3.046728 1 C s
198 -3.030698 8 N s 138 -2.775243 6 C py
151 2.499753 6 C dxy 262 -2.501194 11 O s
Vector 233 Occ=0.000000D+00 E= 3.559430D+00
MO Center= -1.8D+00, 3.7D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.488471 13 H s 13 2.401033 1 C pz
9 2.315882 1 C pz 303 2.286082 14 H s
28 -2.243321 1 C dyz 55 1.441473 2 C dxz
136 -1.011296 6 C s 5 -0.895346 1 C pz
84 -0.791216 3 C dxz 294 -0.726761 13 H s
Vector 234 Occ=0.000000D+00 E= 3.564576D+00
MO Center= 9.2D-03, 6.9D-01, 3.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.342745 6 C s 233 3.340066 10 C s
68 2.580925 3 C s 138 2.058197 6 C py
101 -1.858493 4 N s 151 -1.735272 6 C dxy
99 1.666697 4 N py 229 -1.645460 10 C s
10 -1.633627 1 C s 132 -1.609206 6 C s
Vector 235 Occ=0.000000D+00 E= 3.591396D+00
MO Center= -1.4D-01, 7.3D-02, 5.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.519917 10 C s 235 6.635583 10 C py
41 6.235727 2 C py 262 5.171044 11 O s
40 -4.729273 2 C px 10 -3.714387 1 C s
136 3.556715 6 C s 43 -3.435959 2 C s
196 -3.421797 8 N py 165 -3.244936 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615231D+00
MO Center= -1.2D+00, 2.3D-01, 7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.219127 14 H s 293 -2.069077 13 H s
9 1.980454 1 C pz 28 -1.548948 1 C dyz
55 -1.499258 2 C dxz 26 -1.481411 1 C dxz
49 1.369588 2 C dxz 13 1.277595 1 C pz
311 0.791526 14 H pz 5 -0.751974 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.621786D+00
MO Center= -1.3D+00, 1.2D-02, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.848937 1 C s 43 -5.499226 2 C s
10 4.708628 1 C s 39 -3.822796 2 C s
194 3.546863 8 N s 11 2.768625 1 C px
234 -2.707788 10 C px 40 2.676763 2 C px
237 2.611082 10 C s 262 -2.547552 11 O s
Vector 238 Occ=0.000000D+00 E= 3.636293D+00
MO Center= 2.4D-01, 8.2D-01, -3.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.493873 2 C dyz 233 1.335968 10 C s
235 1.175584 10 C py 28 -1.142021 1 C dyz
51 -1.070156 2 C dyz 262 1.041490 11 O s
41 0.987670 2 C py 198 -0.864233 8 N s
40 -0.820818 2 C px 194 -0.824247 8 N s
Vector 239 Occ=0.000000D+00 E= 3.675204D+00
MO Center= -1.2D-01, 2.2D-01, 9.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.843145 10 C s 43 5.788954 2 C s
68 -5.799339 3 C s 39 5.138483 2 C s
136 -4.231728 6 C s 14 -3.996355 1 C s
41 3.821493 2 C py 195 3.179782 8 N px
70 3.139516 3 C py 194 3.048798 8 N s
Vector 240 Occ=0.000000D+00 E= 3.698085D+00
MO Center= -1.0D-01, -3.9D-02, 1.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.831916 2 C dyz 28 -1.287463 1 C dyz
51 -1.143932 2 C dyz 84 0.850019 3 C dxz
251 0.683633 10 C dyz 293 -0.676923 13 H s
86 0.639415 3 C dyz 249 -0.631813 10 C dxz
193 -0.616881 8 N pz 303 0.605931 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710910D+00
MO Center= 1.4D-02, 2.3D-01, 6.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.914192 6 C s 97 -5.643444 4 N s
99 4.691903 4 N py 101 -3.732717 4 N s
137 -3.676160 6 C px 262 -3.427652 11 O s
68 3.077956 3 C s 313 2.983562 15 H s
64 -2.508634 3 C s 118 -2.499777 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752435D+00
MO Center= 2.2D-01, 3.4D-01, -1.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.556311 6 C s 97 -3.879310 4 N s
196 -3.864748 8 N py 198 -3.436184 8 N s
137 -2.964269 6 C px 215 -2.943993 9 H s
194 -2.558506 8 N s 248 2.560443 10 C dxy
283 -1.981163 12 H s 165 1.868533 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770990D+00
MO Center= -1.1D+00, 5.5D-01, 9.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.480251 2 C s 165 4.682093 7 O s
40 4.259349 2 C px 14 -3.887704 1 C s
39 3.759534 2 C s 194 -3.283661 8 N s
313 -3.193445 15 H s 137 -3.151086 6 C px
98 2.823279 4 N px 70 2.678273 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801278D+00
MO Center= -2.4D+00, 2.8D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.910913 2 C dxz 288 0.713894 12 H pz
26 0.580744 1 C dxz 165 -0.574918 7 O s
307 0.545850 14 H py 39 -0.542749 2 C s
297 -0.504827 13 H py 291 -0.492861 12 H pz
137 0.476939 6 C px 310 -0.475797 14 H py
Vector 245 Occ=0.000000D+00 E= 3.809604D+00
MO Center= -4.7D-01, 4.4D-01, 4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.147003 2 C s 68 -6.896035 3 C s
233 -4.350597 10 C s 195 -3.538809 8 N px
40 3.060061 2 C px 235 -2.887191 10 C py
194 2.858089 8 N s 70 2.626369 3 C py
97 2.277312 4 N s 98 -2.210206 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811929D+00
MO Center= -5.5D-01, 2.6D-01, 3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.770754 2 C dxz 39 -1.387626 2 C s
68 1.149099 3 C s 26 1.013659 1 C dxz
49 -0.888128 2 C dxz 86 0.880446 3 C dyz
251 -0.806506 10 C dyz 96 0.614822 4 N pz
193 0.571201 8 N pz 195 0.538351 8 N px
Vector 247 Occ=0.000000D+00 E= 3.841194D+00
MO Center= -8.6D-01, 1.0D-02, 7.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.718760 10 C s 198 -3.780890 8 N s
54 -3.744150 2 C dxy 234 3.430501 10 C px
194 -3.387155 8 N s 41 -3.350749 2 C py
40 -3.160363 2 C px 64 3.129413 3 C s
39 -2.812775 2 C s 195 2.778552 8 N px
Vector 248 Occ=0.000000D+00 E= 3.907957D+00
MO Center= 2.2D-01, -2.7D-01, -1.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.844868 8 N s 97 7.333021 4 N s
40 7.102229 2 C px 233 -6.969274 10 C s
235 -6.718113 10 C py 39 6.393646 2 C s
262 -5.680484 11 O s 10 5.455529 1 C s
137 5.392560 6 C px 14 5.030099 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925550D+00
MO Center= -1.5D+00, 1.3D+00, 9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.908965 15 H pz 321 -0.779220 15 H pz
80 -0.666797 3 C dyz 86 0.620825 3 C dyz
26 0.568043 1 C dxz 306 -0.438870 14 H px
9 -0.434004 1 C pz 296 0.427760 13 H px
20 -0.401222 1 C dxz 71 0.362739 3 C pz
Vector 250 Occ=0.000000D+00 E= 3.942197D+00
MO Center= -7.2D-01, 2.2D-01, 8.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.639762 6 C s 68 3.448657 3 C s
101 -2.700695 4 N s 165 -2.596928 7 O s
56 2.390591 2 C dyy 82 -2.393587 3 C dxx
234 2.283271 10 C px 153 -2.130436 6 C dyy
43 2.013098 2 C s 53 -1.955056 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.965454D+00
MO Center= -3.5D-01, 1.2D-01, -9.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.890274 2 C s 233 -3.383578 10 C s
97 3.207336 4 N s 68 -3.183225 3 C s
198 2.849105 8 N s 136 -2.724075 6 C s
98 -2.170924 4 N px 194 2.146496 8 N s
140 -1.846582 6 C s 83 -1.705932 3 C dxy
Vector 252 Occ=0.000000D+00 E= 3.981363D+00
MO Center= -1.1D+00, 5.2D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -1.913091 10 C s 39 1.780143 2 C s
198 1.282429 8 N s 194 1.250810 8 N s
97 1.150538 4 N s 68 -1.124176 3 C s
136 -1.129177 6 C s 40 0.752954 2 C px
196 0.749756 8 N py 235 -0.713700 10 C py
Vector 253 Occ=0.000000D+00 E= 4.000276D+00
MO Center= -4.3D-01, 4.9D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.185101 2 C s 233 -1.847170 10 C s
14 -1.345708 1 C s 43 0.964451 2 C s
40 0.838395 2 C px 57 0.825025 2 C dyz
86 0.788959 3 C dyz 194 0.783684 8 N s
100 0.760936 4 N pz 28 -0.670981 1 C dyz
Vector 254 Occ=0.000000D+00 E= 4.009158D+00
MO Center= -1.2D+00, 4.5D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.174223 2 C s 14 -1.982947 1 C s
136 1.983449 6 C s 198 -1.492420 8 N s
40 1.458327 2 C px 11 1.423645 1 C px
53 -1.397033 2 C dxx 215 -1.226425 9 H s
7 1.182190 1 C px 119 -1.083311 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026401D+00
MO Center= -2.6D-01, 7.4D-01, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.113016 10 C s 39 2.848098 2 C s
83 2.818849 3 C dxy 248 -2.707242 10 C dxy
53 2.665948 2 C dxx 56 -2.410480 2 C dyy
6 -2.173511 1 C s 313 2.063084 15 H s
101 1.868698 4 N s 165 1.815349 7 O s
Vector 256 Occ=0.000000D+00 E= 4.067864D+00
MO Center= 6.2D-01, 1.5D-01, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.147437 8 N pz 100 1.086445 4 N pz
68 1.018764 3 C s 136 1.015241 6 C s
194 -0.917171 8 N s 233 0.918331 10 C s
198 -0.846267 8 N s 193 -0.833333 8 N pz
97 -0.816409 4 N s 96 -0.731384 4 N pz
Vector 257 Occ=0.000000D+00 E= 4.097036D+00
MO Center= -1.9D-01, -9.3D-02, 2.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.004095 2 C s 14 3.800530 1 C s
68 -3.353724 3 C s 195 3.071963 8 N px
39 3.037230 2 C s 83 2.362627 3 C dxy
237 2.033128 10 C s 313 2.036876 15 H s
138 1.985366 6 C py 142 1.809232 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109873D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.005783 1 C pz 28 0.957036 1 C dyz
288 0.902096 12 H pz 291 -0.905553 12 H pz
9 -0.596622 1 C pz 22 -0.593646 1 C dyz
42 -0.594562 2 C pz 20 0.517804 1 C dxz
26 -0.520344 1 C dxz 100 -0.466874 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136453D+00
MO Center= -2.5D-01, 1.3D-01, 2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.645038 15 H s 233 3.511093 10 C s
85 -2.931078 3 C dyy 64 -2.394846 3 C s
119 2.000156 5 H s 200 -1.815451 8 N py
196 -1.693971 8 N py 216 -1.672716 9 H s
101 -1.658882 4 N s 103 -1.652730 4 N py
Vector 260 Occ=0.000000D+00 E= 4.173716D+00
MO Center= -1.9D+00, 3.6D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.890935 2 C py 39 3.265787 2 C s
68 -3.073065 3 C s 70 2.995874 3 C py
54 2.361810 2 C dxy 56 -1.787613 2 C dyy
229 1.654559 10 C s 313 -1.566925 15 H s
69 1.550560 3 C px 262 -1.478230 11 O s
Vector 261 Occ=0.000000D+00 E= 4.181571D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.181239 1 C s 68 -2.265476 3 C s
43 -2.074975 2 C s 10 1.974598 1 C s
41 1.810682 2 C py 97 1.650256 4 N s
194 1.654887 8 N s 82 -1.575086 3 C dxx
12 -1.504065 1 C py 140 -1.502359 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225727D+00
MO Center= -1.8D-02, 4.2D-02, 5.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.506563 2 C s 233 -6.367658 10 C s
194 6.027277 8 N s 68 -5.431468 3 C s
97 5.116330 4 N s 40 3.393875 2 C px
70 2.829012 3 C py 136 -2.836275 6 C s
150 -2.823326 6 C dxx 248 -2.463200 10 C dxy
Vector 263 Occ=0.000000D+00 E= 4.271398D+00
MO Center= -1.5D-01, 1.7D+00, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.671236 2 C s 69 5.392970 3 C px
41 5.045775 2 C py 68 -4.278497 3 C s
97 -2.989670 4 N s 98 2.956543 4 N px
70 2.492380 3 C py 10 -2.186836 1 C s
102 2.049332 4 N px 233 1.927612 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355581D+00
MO Center= -2.0D+00, -5.6D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.890518 3 C s 233 -4.520443 10 C s
14 4.156134 1 C s 43 -3.325892 2 C s
10 3.087675 1 C s 97 -2.813483 4 N s
54 2.769990 2 C dxy 41 -2.560985 2 C py
237 2.124924 10 C s 83 2.078965 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373213D+00
MO Center= 3.0D-01, 2.9D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.869018 2 C s 14 -4.590163 1 C s
39 -4.009085 2 C s 35 3.119866 2 C s
68 2.838012 3 C s 136 -2.676229 6 C s
196 2.600641 8 N py 194 2.544308 8 N s
137 2.478946 6 C px 150 -2.326971 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.427917D+00
MO Center= -2.0D-01, 1.1D-01, 2.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.523500 10 C dxy 53 4.186202 2 C dxx
83 3.724295 3 C dxy 56 -3.658152 2 C dyy
140 3.489127 6 C s 10 3.338407 1 C s
98 3.092218 4 N px 6 -2.786424 1 C s
14 -2.588765 1 C s 39 2.536661 2 C s
Vector 267 Occ=0.000000D+00 E= 4.639951D+00
MO Center= -7.2D-01, 4.0D-01, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.596148 3 C s 97 -4.887589 4 N s
40 -4.095504 2 C px 313 -3.536275 15 H s
10 -3.313429 1 C s 83 -3.201760 3 C dxy
262 3.153248 11 O s 39 -3.020160 2 C s
235 2.838833 10 C py 85 2.394368 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.765489D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.480761 3 C s 53 -3.910985 2 C dxx
10 -3.696727 1 C s 313 -3.704797 15 H s
97 -3.290608 4 N s 85 3.138660 3 C dyy
6 3.046397 1 C s 83 -3.059000 3 C dxy
194 -2.719842 8 N s 7 2.209854 1 C px
Vector 269 Occ=0.000000D+00 E= 4.934731D+00
MO Center= 9.3D-01, 4.7D-01, -4.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.317508 4 N dxz 204 1.125050 8 N dxz
113 -1.060512 4 N dxz 210 -0.870730 8 N dxz
109 -0.772556 4 N dyz 115 0.603235 4 N dyz
206 0.595113 8 N dyz 212 -0.463205 8 N dyz
84 -0.390287 3 C dxz 195 0.380401 8 N px
Vector 270 Occ=0.000000D+00 E= 4.961285D+00
MO Center= 1.1D+00, 1.9D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.828561 6 C s 97 -3.787998 4 N s
194 -2.550962 8 N s 43 -1.821523 2 C s
39 -1.633831 2 C s 132 -1.635477 6 C s
192 1.425474 8 N py 165 -1.320047 7 O s
95 -1.281837 4 N py 112 -1.214644 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.986250D+00
MO Center= 7.8D-01, -6.6D-01, -4.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.531893 8 N dyz 212 -1.224559 8 N dyz
109 0.628995 4 N dyz 204 -0.614864 8 N dxz
251 0.583788 10 C dyz 265 0.534720 11 O pz
261 -0.525296 11 O pz 194 0.506647 8 N s
210 0.493750 8 N dxz 257 0.433812 11 O pz
Vector 272 Occ=0.000000D+00 E= 4.994690D+00
MO Center= 1.1D+00, 8.4D-01, -6.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.489378 4 N dyz 115 -1.276271 4 N dyz
164 0.765916 7 O pz 168 -0.697400 7 O pz
152 0.647995 6 C dxz 160 -0.631914 7 O pz
107 0.594903 4 N dxz 86 0.518175 3 C dyz
113 -0.487687 4 N dxz 261 0.347776 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045564D+00
MO Center= -1.0D+00, 1.3D+00, 8.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.660615 8 N s 40 2.669387 2 C px
233 -2.273702 10 C s 66 2.185457 3 C py
97 2.098830 4 N s 37 1.682904 2 C py
64 -1.610603 3 C s 198 1.556439 8 N s
137 1.539563 6 C px 36 1.436546 2 C px
Vector 274 Occ=0.000000D+00 E= 5.056418D+00
MO Center= -1.9D+00, -1.1D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.241079 1 C pz 22 -1.036696 1 C dyz
20 -0.830294 1 C dxz 303 0.802896 14 H s
293 -0.771427 13 H s 204 -0.679632 8 N dxz
298 0.623939 13 H pz 308 0.624683 14 H pz
210 0.601347 8 N dxz 113 -0.577807 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073901D+00
MO Center= 3.8D-01, -5.5D-01, -4.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.969109 11 O pz 107 0.859038 4 N dxz
113 -0.827937 4 N dxz 164 -0.772459 7 O pz
257 -0.774893 11 O pz 210 0.725437 8 N dxz
204 -0.720814 8 N dxz 240 -0.685390 10 C pz
265 -0.669467 11 O pz 160 0.618528 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088198D+00
MO Center= 2.0D+00, 2.8D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.973506 4 N s 194 -2.431359 8 N s
138 -2.303476 6 C py 163 -1.208843 7 O py
198 -1.156040 8 N s 167 1.140616 7 O py
43 1.083083 2 C s 103 -1.035671 4 N py
64 -0.990588 3 C s 199 -0.961938 8 N px
Vector 277 Occ=0.000000D+00 E= 5.095602D+00
MO Center= 6.1D-01, -4.1D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.135060 8 N dxz 210 -1.120858 8 N dxz
154 -0.711596 6 C dyz 115 -0.678481 4 N dyz
261 0.669989 11 O pz 109 0.661454 4 N dyz
97 0.634693 4 N s 249 -0.613277 10 C dxz
164 -0.605890 7 O pz 113 0.596410 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123934D+00
MO Center= 7.4D-01, -3.4D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.092834 8 N dyz 206 1.042289 8 N dyz
261 0.791611 11 O pz 152 -0.780653 6 C dxz
164 0.767237 7 O pz 115 0.737907 4 N dyz
113 0.730100 4 N dxz 107 -0.726335 4 N dxz
109 -0.658842 4 N dyz 55 -0.640387 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.163605D+00
MO Center= -1.5D+00, -2.7D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.854203 8 N s 43 3.158449 2 C s
233 -2.852810 10 C s 14 -2.381579 1 C s
54 2.273296 2 C dxy 44 -2.000214 2 C px
237 -1.753156 10 C s 39 -1.543385 2 C s
234 -1.439144 10 C px 8 1.357616 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217319D+00
MO Center= -1.2D+00, -4.1D-01, 8.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.918201 8 N s 56 2.172350 2 C dyy
248 1.641451 10 C dxy 53 -1.506626 2 C dxx
234 -1.494725 10 C px 209 1.294630 8 N dxy
39 -1.206784 2 C s 41 1.167258 2 C py
82 -1.160090 3 C dxx 247 -1.147598 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.352101D+00
MO Center= 4.0D-01, 4.6D-01, -1.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.978622 4 N s 68 2.903347 3 C s
14 2.232172 1 C s 54 2.232397 2 C dxy
112 1.964874 4 N dxy 209 1.934923 8 N dxy
140 -1.665139 6 C s 43 -1.556954 2 C s
230 -1.445306 10 C px 39 -1.420111 2 C s
Vector 282 Occ=0.000000D+00 E= 5.386039D+00
MO Center= 6.3D-01, 4.0D-01, -2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.992531 1 C s 112 2.696996 4 N dxy
68 -2.671793 3 C s 40 2.379466 2 C px
136 -2.325577 6 C s 39 2.062981 2 C s
83 2.028952 3 C dxy 194 1.769456 8 N s
140 -1.714738 6 C s 43 -1.699636 2 C s
Vector 283 Occ=0.000000D+00 E= 5.448713D+00
MO Center= 6.4D-01, 5.0D-01, -2.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.102136 4 N s 14 -3.442940 1 C s
233 -3.402027 10 C s 43 2.909413 2 C s
40 2.092805 2 C px 85 -1.888094 3 C dyy
65 1.830787 3 C px 94 1.640325 4 N px
140 1.577930 6 C s 235 -1.533493 10 C py
Vector 284 Occ=0.000000D+00 E= 5.505747D+00
MO Center= 8.6D-01, 4.1D-01, -5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.914329 3 C s 111 2.146055 4 N dxx
140 -2.020306 6 C s 82 -1.956383 3 C dxx
64 -1.818005 3 C s 14 1.595356 1 C s
112 -1.577111 4 N dxy 209 -1.542255 8 N dxy
39 -1.528359 2 C s 119 -1.510320 5 H s
Vector 285 Occ=0.000000D+00 E= 5.546910D+00
MO Center= 9.9D-01, -2.3D-01, -5.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.446253 4 N s 194 3.339241 8 N s
233 3.060288 10 C s 153 -2.731606 6 C dyy
14 2.546559 1 C s 43 -2.442531 2 C s
229 -2.175241 10 C s 64 -2.140445 3 C s
132 -2.038137 6 C s 208 1.960250 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.607291D+00
MO Center= 6.0D-01, -1.0D-01, -2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.036171 4 N s 198 3.792871 8 N s
101 -3.049815 4 N s 215 2.389240 9 H s
194 -2.274415 8 N s 118 -2.136071 5 H s
234 -2.100169 10 C px 54 1.966472 2 C dxy
85 -1.859512 3 C dyy 41 1.837522 2 C py
Vector 287 Occ=0.000000D+00 E= 5.756931D+00
MO Center= 8.0D-01, -2.1D-02, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.510377 6 C dxy 41 3.180749 2 C py
68 -3.018058 3 C s 138 -2.859646 6 C py
234 -2.592920 10 C px 101 2.495665 4 N s
195 -2.312274 8 N px 233 2.185645 10 C s
209 -2.124326 8 N dxy 248 -2.077479 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911501D+00
MO Center= 1.1D+00, 2.5D-01, -5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.761457 4 N s 151 1.753346 6 C dxy
83 1.626550 3 C dxy 119 -1.431798 5 H s
216 1.427969 9 H s 209 1.389209 8 N dxy
138 -1.359500 6 C py 194 -1.362279 8 N s
112 1.305182 4 N dxy 248 1.255800 10 C dxy
Vector 289 Occ=0.000000D+00 E= 6.035340D+00
MO Center= 9.1D-01, 2.2D-01, -4.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.016252 8 N dxy 83 2.953680 3 C dxy
248 -2.727505 10 C dxy 112 2.709843 4 N dxy
150 -1.976000 6 C dxx 53 1.875517 2 C dxx
153 1.796826 6 C dyy 313 1.773246 15 H s
56 -1.640651 2 C dyy 165 1.637843 7 O s
Vector 290 Occ=0.000000D+00 E= 6.388794D+00
MO Center= 2.1D-01, -1.1D+00, -3.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.197154 8 N s 248 -2.811970 10 C dxy
39 2.723390 2 C s 150 -2.573971 6 C dxx
40 2.524257 2 C px 97 2.497131 4 N s
250 -2.410855 10 C dyy 231 2.005470 10 C py
260 1.880346 11 O py 68 -1.858180 3 C s
Vector 291 Occ=0.000000D+00 E= 6.453008D+00
MO Center= 1.4D+00, -3.5D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.781093 6 C px 150 2.470019 6 C dxx
97 -2.279250 4 N s 162 2.080256 7 O px
231 1.748831 10 C py 179 -1.562594 7 O dxx
132 1.448921 6 C s 43 1.403223 2 C s
260 1.242879 11 O py 250 -1.213151 10 C dyy
Vector 292 Occ=0.000000D+00 E= 6.820087D+00
MO Center= 1.0D+00, -8.3D-01, -9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.424840 7 O dyz 272 -1.229203 11 O dxz
183 -0.753037 7 O dyz 278 0.646953 11 O dxz
274 0.536429 11 O dyz 154 0.399811 6 C dyz
249 -0.336194 10 C dxz 280 -0.283113 11 O dyz
197 0.204964 8 N pz 57 0.202960 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838200D+00
MO Center= 8.1D-01, -9.7D-01, -8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.342020 7 O dyz 272 1.266318 11 O dxz
183 -0.728088 7 O dyz 278 -0.687141 11 O dxz
274 -0.644769 11 O dyz 154 0.464359 6 C dyz
249 0.439308 10 C dxz 57 -0.355292 2 C dyz
280 0.345597 11 O dyz 210 0.338986 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899725D+00
MO Center= 1.4D+00, -6.1D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.660058 2 C s 68 -1.029534 3 C s
10 -0.988239 1 C s 150 -0.954507 6 C dxx
165 0.835922 7 O s 176 0.797286 7 O dyy
153 0.778946 6 C dyy 178 -0.731050 7 O dzz
235 -0.730245 10 C py 140 -0.715335 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935360D+00
MO Center= 4.4D-01, -1.2D+00, -6.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.762034 10 C dxy 10 -1.336558 1 C s
43 1.302834 2 C s 209 1.281304 8 N dxy
14 -1.217241 1 C s 56 1.172533 2 C dyy
150 1.079262 6 C dxx 233 1.059774 10 C s
165 -0.979613 7 O s 153 -0.960395 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049126D+00
MO Center= 1.6D+00, -5.0D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.622010 7 O dxz 181 -1.179083 7 O dxz
274 1.026015 11 O dyz 280 -0.744203 11 O dyz
152 -0.699709 6 C dxz 272 0.553811 11 O dxz
251 -0.457218 10 C dyz 168 0.408897 7 O pz
278 -0.397329 11 O dxz 265 -0.291654 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067826D+00
MO Center= 2.8D-01, -1.3D+00, -4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.507553 11 O dyz 175 -1.150751 7 O dxz
280 -1.114309 11 O dyz 181 0.851883 7 O dxz
251 -0.747371 10 C dyz 272 0.664496 11 O dxz
152 0.616591 6 C dxz 278 -0.494800 11 O dxz
55 0.450158 2 C dxz 265 -0.437560 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319767D+00
MO Center= 1.3D+00, -6.3D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.094706 7 O s 151 2.033465 6 C dxy
262 1.774404 11 O s 194 1.596000 8 N s
250 -1.578994 10 C dyy 174 -1.404827 7 O dxy
14 -1.388965 1 C s 180 1.388618 7 O dxy
68 -1.172725 3 C s 271 -1.122020 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329626D+00
MO Center= 1.7D+00, -4.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 3.030008 11 O s 165 2.558017 7 O s
151 -2.273964 6 C dxy 97 1.726933 4 N s
250 -1.657750 10 C dyy 174 1.367979 7 O dxy
180 -1.362538 7 O dxy 166 -1.315734 7 O px
264 1.297393 11 O py 153 -1.290473 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340530D+00
MO Center= -4.9D-01, -1.8D+00, -3.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.851291 11 O s 247 -2.072247 10 C dxx
39 1.870001 2 C s 248 -1.685034 10 C dxy
264 1.580611 11 O py 10 -1.544037 1 C s
43 -1.225995 2 C s 235 1.163400 10 C py
97 1.095852 4 N s 151 1.069103 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.377700D+00
MO Center= 1.2D+00, -7.3D-01, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.975906 7 O s 262 -5.676244 11 O s
39 4.783818 2 C s 235 -3.601928 10 C py
137 -2.798792 6 C px 166 -2.641818 7 O px
150 -2.519187 6 C dxx 250 2.231236 10 C dyy
68 -2.086038 3 C s 264 -2.056634 11 O py
Vector 302 Occ=0.000000D+00 E= 8.652869D+00
MO Center= -8.3D-01, 7.6D-01, 7.0D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.064934 3 C s 35 4.997664 2 C s
14 4.646233 1 C s 43 -4.470049 2 C s
64 4.261217 3 C s 39 3.843608 2 C s
237 2.337588 10 C s 52 -2.248183 2 C dzz
47 -2.233209 2 C dxx 50 -2.222205 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824246D+00
MO Center= 9.4D-01, -1.6D-02, -6.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.268581 6 C s 132 4.611583 6 C s
233 -3.447354 10 C s 229 -3.148508 10 C s
150 -2.676186 6 C dxx 68 2.652480 3 C s
144 -2.569708 6 C dxx 149 -2.546589 6 C dzz
147 -2.517421 6 C dyy 155 -2.367835 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826436D+00
MO Center= -2.6D+00, 2.2D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.301535 1 C s 6 6.354757 1 C s
43 -5.032927 2 C s 14 4.946747 1 C s
21 -3.106207 1 C dyy 23 -3.113842 1 C dzz
18 -3.067389 1 C dxx 27 -2.590786 1 C dyy
29 -2.497836 1 C dzz 24 -2.421968 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851112D+00
MO Center= 1.5D-01, -2.1D-01, -9.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.207535 10 C s 136 6.077286 6 C s
229 4.111001 10 C s 43 -3.429928 2 C s
132 3.103628 6 C s 14 2.965903 1 C s
198 -2.503633 8 N s 68 -2.324252 3 C s
244 -2.216708 10 C dyy 241 -2.174901 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970428D+00
MO Center= -9.3D-01, 3.8D-01, 7.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.770916 2 C s 68 -6.494277 3 C s
233 -5.831354 10 C s 35 3.805898 2 C s
10 -3.180905 1 C s 64 -3.121513 3 C s
43 -2.592274 2 C s 52 -2.149689 2 C dzz
229 -2.130814 10 C s 47 -2.108552 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.286943D+01
MO Center= 8.8D-01, 1.3D+00, -3.8D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.515567 4 N s 93 5.900000 4 N s
110 -3.187530 4 N dzz 111 -3.134964 4 N dxx
105 -3.118667 4 N dxx 108 -3.126234 4 N dyy
114 -3.096924 4 N dyy 194 2.914900 8 N s
116 -2.873343 4 N dzz 233 -2.395116 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289686D+01
MO Center= 9.0D-01, -7.5D-01, -4.2D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.712584 8 N s 190 5.912288 8 N s
207 -3.187247 8 N dzz 202 -3.129498 8 N dxx
205 -3.116310 8 N dyy 208 -3.113061 8 N dxx
211 -3.128418 8 N dyy 213 -2.887620 8 N dzz
68 -2.005288 3 C s 101 1.910880 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784508D+01
MO Center= 2.7D+00, 1.6D-01, -2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.628765 7 O s 161 7.303803 7 O s
173 -3.236302 7 O dxx 176 -3.221438 7 O dyy
178 -3.233659 7 O dzz 182 -2.820709 7 O dyy
184 -2.785786 7 O dzz 179 -2.682545 7 O dxx
43 2.570076 2 C s 137 -2.260521 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789349D+01
MO Center= -8.1D-01, -2.0D+00, 1.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.215745 11 O s 258 7.191957 11 O s
273 -3.243374 11 O dyy 270 -3.226967 11 O dxx
275 -3.230972 11 O dzz 235 2.899379 10 C py
276 -2.871686 11 O dxx 281 -2.871739 11 O dzz
279 -2.758433 11 O dyy 39 -2.633338 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546938D+01
MO Center= -9.2D-01, 5.5D-01, 7.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.801276 2 C s 14 6.765746 1 C s
68 5.388512 3 C s 39 4.935483 2 C s
35 4.685214 2 C s 136 3.829400 6 C s
64 3.547389 3 C s 237 3.464892 10 C s
233 3.398830 10 C s 31 -3.358634 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563397D+01
MO Center= -2.2D+00, 2.4D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.721317 1 C s 6 5.413993 1 C s
39 -4.950464 2 C s 2 -4.237849 1 C s
136 -4.003787 6 C s 14 2.991165 1 C s
27 -2.833858 1 C dyy 29 -2.640162 1 C dzz
21 -2.601591 1 C dyy 23 -2.614282 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598561D+01
MO Center= -4.6D-01, 1.9D-01, 3.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.980304 10 C s 68 -4.799726 3 C s
229 3.731215 10 C s 43 -3.667897 2 C s
14 3.604399 1 C s 64 -3.522838 3 C s
136 3.325571 6 C s 225 -3.078484 10 C s
60 3.022563 3 C s 198 -2.611898 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600078D+01
MO Center= 6.9D-01, -6.4D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.401248 6 C s 233 -4.393032 10 C s
132 3.982485 6 C s 43 -3.812696 2 C s
128 -3.668061 6 C s 150 -2.963815 6 C dxx
153 -2.891038 6 C dyy 155 -2.732671 6 C dzz
229 -2.623587 10 C s 225 2.427314 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638823D+01
MO Center= -3.4D-01, 2.6D-01, 3.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.644507 2 C s 233 -6.610148 10 C s
68 -5.663958 3 C s 136 -4.947275 6 C s
35 3.711420 2 C s 31 -2.865294 2 C s
43 -2.749924 2 C s 64 -2.621170 3 C s
132 -2.521289 6 C s 14 2.274525 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151410D+01
MO Center= 8.9D-01, 5.0D-01, -3.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.078117 4 N s 194 7.019047 8 N s
89 -3.510521 4 N s 93 3.248838 4 N s
136 -3.150379 6 C s 68 -3.115744 3 C s
111 -2.953319 4 N dxx 114 -2.892944 4 N dyy
186 -2.870116 8 N s 233 -2.782206 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198040D+01
MO Center= 8.9D-01, 4.1D-02, -3.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.073572 8 N s 97 -5.332391 4 N s
186 -3.541810 8 N s 190 3.553972 8 N s
93 -3.198896 4 N s 89 2.898780 4 N s
101 2.834148 4 N s 208 -2.811705 8 N dxx
198 -2.768442 8 N s 211 -2.765723 8 N dyy
Vector 318 Occ=0.000000D+00 E= 6.758427D+01
MO Center= 2.7D+00, 1.8D-01, -2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.798618 7 O s 161 5.015578 7 O s
157 -4.270827 7 O s 43 2.899573 2 C s
156 2.655503 7 O s 182 -2.606801 7 O dyy
184 -2.574616 7 O dzz 137 -2.514993 6 C px
179 -2.509076 7 O dxx 194 -2.352181 8 N s
Vector 319 Occ=0.000000D+00 E= 6.780994D+01
MO Center= -8.4D-01, -2.0D+00, 2.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.487130 11 O s 258 4.926950 11 O s
254 -4.288570 11 O s 235 3.245396 10 C py
39 -3.045383 2 C s 276 -2.684609 11 O dxx
281 -2.678871 11 O dzz 253 2.659524 11 O s
279 -2.598081 11 O dyy 40 -2.350222 2 C px
center of mass
--------------
x = 0.12135666 y = -0.05664032 z = -0.00868587
moments of inertia (a.u.)
------------------
601.108416406609 -150.431406064601 82.949563919521
-150.431406064601 1252.916107403209 3.345644001339
82.949563919521 3.345644001339 1831.547494864734
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.712682 -0.696612 -0.696612 0.680543
1 0 1 0 1.601457 0.926757 0.926757 -0.252057
1 0 0 1 0.079917 0.064285 0.064285 -0.048653
2 2 0 0 -45.777716 -363.618817 -363.618817 681.459918
2 1 1 0 -4.234350 -36.325857 -36.325857 68.417363
2 1 0 1 0.477956 22.901206 22.901206 -45.324456
2 0 2 0 -36.770664 -179.836818 -179.836818 322.902972
2 0 1 1 0.234936 0.624791 0.624791 -1.014646
2 0 0 2 -39.178640 -23.883349 -23.883349 8.588058
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118394 0.434335 0.340827 -0.000048 0.000077 -0.000051
2 C -2.293537 0.505327 0.169994 0.000849 -0.000072 0.000195
3 C -0.935245 2.654372 0.104415 0.000048 -0.000575 -0.000078
4 N 1.659829 2.681051 -0.071991 -0.000389 0.000796 0.000069
5 H 2.615913 4.320396 -0.146583 -0.000562 -0.000573 0.000079
6 C 3.128034 0.518989 -0.205272 -0.000372 0.000248 -0.000301
7 O 5.412843 0.560906 -0.402932 0.000899 -0.000144 -0.000364
8 N 1.712075 -1.671894 -0.081234 -0.000360 -0.000339 0.000970
9 H 2.698828 -3.302422 -0.181967 0.000149 0.000010 0.000051
10 C -0.928580 -1.898011 0.048496 -0.000632 -0.000643 -0.000415
11 O -1.910838 -3.975180 0.061248 0.000422 0.000965 -0.000157
12 H -5.899338 2.334213 0.471231 -0.000075 0.000084 0.000029
13 H -5.726781 -0.643995 1.988108 -0.000037 -0.000063 0.000074
14 H -5.930746 -0.498481 -1.308046 -0.000047 0.000057 -0.000138
15 H -1.810373 4.498253 0.183888 0.000157 0.000172 0.000037
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.35 |
----------------------------------------
| WALL | 0.21 | 189.00 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -454.29487418 -3.3D-05 0.00105 0.00024 0.00376 0.01080 4384.9
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 1.49805 0.00020
2 Stretch 1 12 1.08918 0.00011
3 Stretch 1 13 1.09047 0.00010
4 Stretch 1 14 1.09078 0.00010
5 Stretch 2 3 1.34578 -0.00037
6 Stretch 2 10 1.46400 -0.00025
7 Stretch 3 4 1.37650 -0.00057
8 Stretch 3 15 1.08088 0.00009
9 Stretch 4 5 1.00503 -0.00078
10 Stretch 4 6 1.38478 0.00025
11 Stretch 6 7 1.21379 0.00092
12 Stretch 6 8 1.38198 0.00022
13 Stretch 8 9 1.00995 0.00007
14 Stretch 8 10 1.40417 -0.00011
15 Stretch 10 11 1.21591 -0.00105
16 Bend 1 2 3 123.75910 -0.00023
17 Bend 1 2 10 118.24132 0.00000
18 Bend 2 1 12 111.05627 0.00002
19 Bend 2 1 13 110.85254 0.00001
20 Bend 2 1 14 110.87537 -0.00001
21 Bend 2 3 4 122.90548 0.00020
22 Bend 2 3 15 122.20825 0.00001
23 Bend 2 10 8 114.77835 -0.00003
24 Bend 2 10 11 125.04073 0.00000
25 Bend 3 2 10 117.99801 0.00022
26 Bend 3 4 5 120.91292 -0.00012
27 Bend 3 4 6 123.69123 0.00003
28 Bend 4 3 15 114.88619 -0.00022
29 Bend 4 6 7 123.24139 0.00023
30 Bend 4 6 8 112.73689 -0.00026
31 Bend 5 4 6 115.38566 0.00009
32 Bend 6 8 9 115.71457 0.00002
33 Bend 6 8 10 127.83389 -0.00018
34 Bend 7 6 8 124.02144 0.00003
35 Bend 8 10 11 120.18052 0.00003
36 Bend 9 8 10 116.37866 0.00015
37 Bend 12 1 13 108.68441 -0.00001
38 Bend 12 1 14 108.59474 -0.00003
39 Bend 13 1 14 106.63584 0.00002
40 Torsion 1 2 3 4 -179.49804 0.00008
41 Torsion 1 2 3 15 0.39501 0.00003
42 Torsion 1 2 10 8 -179.34940 0.00002
43 Torsion 1 2 10 11 0.42102 -0.00000
44 Torsion 2 3 4 5 178.94692 -0.00005
45 Torsion 2 3 4 6 0.16264 -0.00004
46 Torsion 2 10 8 6 -2.75199 -0.00016
47 Torsion 2 10 8 9 -179.49115 -0.00001
48 Torsion 3 2 1 12 -2.02929 -0.00003
49 Torsion 3 2 1 13 -122.95898 -0.00003
50 Torsion 3 2 1 14 118.80232 -0.00005
51 Torsion 3 2 10 8 1.08945 0.00004
52 Torsion 3 2 10 11 -179.14013 0.00002
53 Torsion 3 4 6 7 178.72981 -0.00006
54 Torsion 3 4 6 8 -1.45358 -0.00006
55 Torsion 4 3 2 10 0.03693 0.00005
56 Torsion 4 6 8 9 179.63590 0.00002
57 Torsion 4 6 8 10 2.87831 0.00016
58 Torsion 5 4 3 15 -0.95332 -0.00001
59 Torsion 5 4 6 7 -0.11570 -0.00005
60 Torsion 5 4 6 8 179.70091 -0.00005
61 Torsion 6 4 3 15 -179.73760 0.00000
62 Torsion 6 8 10 11 177.46544 -0.00014
63 Torsion 7 6 8 9 -0.54916 0.00002
64 Torsion 7 6 8 10 -177.30675 0.00016
65 Torsion 9 8 10 11 0.72629 0.00000
66 Torsion 10 2 1 12 178.43679 -0.00000
67 Torsion 10 2 1 13 57.50710 -0.00001
68 Torsion 10 2 1 14 -60.73160 -0.00003
69 Torsion 10 2 3 15 179.92998 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.54699E-06
Largest S eigenvalue : 8.02149E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.55D-06 8.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 4375.1
Time prior to 1st pass: 4375.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948754299 -8.94D+02 3.38D-05 5.43D-05 4457.1
d= 0,ls=0.0,diis 2 -454.2948831655 -7.74D-06 9.48D-06 4.90D-06 4539.0
d= 0,ls=0.0,diis 3 -454.2948822501 9.15D-07 6.25D-06 1.45D-05 4620.9
Total DFT energy = -454.294882250099
One electron energy = -1488.514169833081
Coulomb energy = 655.093918016354
Exchange-Corr. energy = -60.486883231259
Nuclear repulsion energy = 439.612252797887
Numeric. integr. density = 65.999948767385
Total iterative time = 245.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911804D+01
MO Center= 2.9D+00, 3.0D-01, -2.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044152 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911551D+01
MO Center= -1.0D+00, -2.1D+00, 3.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463257 11 O s
262 0.047128 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439523D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457121 4 N s
97 0.058530 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438077D+01
MO Center= 9.1D-01, -8.8D-01, -4.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457105 8 N s
194 0.066466 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033502D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565323 6 C s 128 0.452881 6 C s
136 0.076047 6 C s 132 0.026776 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030188D+01
MO Center= -4.9D-01, -1.0D+00, 2.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452866 10 C s
233 0.063047 10 C s 229 0.029147 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025854D+01
MO Center= -4.9D-01, 1.4D+00, 5.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452711 3 C s
68 0.056902 3 C s 64 0.032907 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020961D+01
MO Center= -1.2D+00, 2.7D-01, 8.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452627 2 C s
39 0.057268 2 C s 43 -0.051504 2 C s
14 0.047164 1 C s 35 0.033900 2 C s
44 0.025228 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018611D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452817 1 C s
10 0.057025 1 C s 6 0.037549 1 C s
14 0.035351 1 C s 43 -0.035015 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091584D+00
MO Center= 1.6D+00, 9.3D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331917 7 O s 132 0.246779 6 C s
165 0.220075 7 O s 190 0.196129 8 N s
93 0.186979 4 N s 258 0.129476 11 O s
157 -0.114646 7 O s 136 0.112008 6 C s
128 -0.107333 6 C s 229 0.106156 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059752D+00
MO Center= -2.4D-01, -1.3D+00, -5.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409678 11 O s 262 0.298813 11 O s
229 0.212696 10 C s 161 -0.185327 7 O s
165 -0.146900 7 O s 254 -0.141930 11 O s
233 0.106643 10 C s 225 -0.096530 10 C s
253 -0.092159 11 O s 260 0.091845 11 O py
Vector 12 Occ=2.000000D+00 E=-9.924290D-01
MO Center= 1.0D+00, 7.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366448 4 N s 161 -0.281046 7 O s
165 -0.195792 7 O s 64 0.162952 3 C s
97 0.149337 4 N s 89 -0.123338 4 N s
258 -0.121906 11 O s 133 -0.121179 6 C px
190 0.121601 8 N s 129 -0.097604 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403196D-01
MO Center= 7.3D-01, -3.7D-01, -4.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420161 8 N s 93 -0.226401 4 N s
194 0.195783 8 N s 258 -0.175961 11 O s
186 -0.143709 8 N s 97 -0.124625 4 N s
262 -0.116304 11 O s 134 -0.095365 6 C py
185 -0.094232 8 N s 230 0.086831 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305994D-01
MO Center= -9.3D-01, 4.8D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335423 2 C s 64 0.226886 3 C s
6 0.195180 1 C s 14 0.139926 1 C s
93 -0.139593 4 N s 39 0.137205 2 C s
43 -0.129005 2 C s 31 -0.127768 2 C s
229 0.105628 10 C s 30 -0.086101 2 C s
Vector 15 Occ=2.000000D+00 E=-7.275529D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309686 1 C s 64 -0.263699 3 C s
132 0.162189 6 C s 94 0.140746 4 N px
10 0.119340 1 C s 2 -0.114289 1 C s
161 -0.101205 7 O s 68 -0.099275 3 C s
36 -0.094589 2 C px 90 0.094968 4 N px
Vector 16 Occ=2.000000D+00 E=-6.915620D-01
MO Center= -3.3D-01, 1.5D-01, 3.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209397 10 C s 6 0.202750 1 C s
35 -0.120590 2 C s 64 0.113491 3 C s
95 0.113871 4 N py 190 0.112836 8 N s
191 0.110669 8 N px 215 0.110224 9 H s
231 -0.099177 10 C py 132 -0.094390 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756465D-01
MO Center= 5.9D-01, 1.4D-03, -3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234339 6 C s 229 -0.213868 10 C s
191 0.168017 8 N px 258 0.146859 11 O s
192 0.142549 8 N py 95 -0.135129 4 N py
64 0.129426 3 C s 262 0.127010 11 O s
118 -0.122975 5 H s 187 0.111271 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842676D-01
MO Center= -1.1D-01, 6.8D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218053 4 N px 35 0.199021 2 C s
65 -0.187093 3 C px 90 0.147719 4 N px
6 -0.137701 1 C s 61 -0.131534 3 C px
118 0.124678 5 H s 98 0.100905 4 N px
191 0.101260 8 N px 215 0.099124 9 H s
Vector 19 Occ=2.000000D+00 E=-5.778450D-01
MO Center= -3.1D-02, 1.4D-01, 7.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.166188 6 C py 230 0.164700 10 C px
95 -0.162699 4 N py 37 0.159795 2 C py
191 -0.143229 8 N px 130 0.114578 6 C py
91 -0.111449 4 N py 226 0.111941 10 C px
33 0.109809 2 C py 64 0.109861 3 C s
Vector 20 Occ=2.000000D+00 E=-5.336959D-01
MO Center= 4.0D-01, 3.4D-01, -1.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215622 8 N py 215 -0.176264 9 H s
66 0.148886 3 C py 188 0.147869 8 N py
313 0.136411 15 H s 214 -0.129420 9 H s
95 0.125057 4 N py 65 -0.110067 3 C px
312 0.109277 15 H s 118 0.108691 5 H s
Vector 21 Occ=2.000000D+00 E=-4.948518D-01
MO Center= 7.3D-01, 1.2D-01, -4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198244 6 C pz 96 0.173554 4 N pz
193 0.173623 8 N pz 197 0.141703 8 N pz
100 0.140251 4 N pz 131 0.131684 6 C pz
232 0.126445 10 C pz 164 0.123234 7 O pz
92 0.113992 4 N pz 189 0.114076 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854885D-01
MO Center= -9.1D-02, 1.2D-01, 4.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179379 11 O s 262 -0.179017 11 O s
66 0.172042 3 C py 260 0.165831 11 O py
229 0.146764 10 C s 313 0.139610 15 H s
62 0.125974 3 C py 165 -0.125254 7 O s
132 0.120392 6 C s 95 -0.118885 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548233D-01
MO Center= 1.9D+00, 4.0D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.298858 7 O px 165 0.291599 7 O s
161 0.227106 7 O s 158 0.214801 7 O px
133 -0.205570 6 C px 166 0.194645 7 O px
129 -0.140680 6 C px 14 0.136690 1 C s
132 -0.130381 6 C s 43 -0.115733 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414726D-01
MO Center= -1.1D+00, -1.0D+00, 7.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.242809 11 O s 260 0.232697 11 O py
231 -0.180248 10 C py 258 -0.173358 11 O s
256 0.166740 11 O py 264 0.150162 11 O py
259 0.145455 11 O px 8 0.130148 1 C py
227 -0.122369 10 C py 255 0.103552 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385391D-01
MO Center= -1.4D+00, -5.8D-02, 5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217482 1 C pz 303 -0.157628 14 H s
5 0.155335 1 C pz 293 0.139707 13 H s
13 0.136976 1 C pz 135 -0.128557 6 C pz
38 0.118327 2 C pz 164 -0.116449 7 O pz
302 -0.111447 14 H s 232 0.104186 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.179624D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248926 1 C px 36 -0.239943 2 C px
3 0.171254 1 C px 32 -0.162724 2 C px
40 -0.140099 2 C px 11 0.138032 1 C px
35 0.108961 2 C s 94 -0.102180 4 N px
230 0.093663 10 C px 43 0.092083 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102125D-01
MO Center= -7.4D-01, -6.1D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212528 11 O pz 232 0.200626 10 C pz
265 0.176873 11 O pz 96 -0.146835 4 N pz
257 0.144841 11 O pz 9 -0.143291 1 C pz
193 0.137576 8 N pz 228 0.134676 10 C pz
236 0.121807 10 C pz 100 -0.118671 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012975D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245421 1 C py 283 0.218018 12 H s
4 0.176449 1 C py 282 0.154641 12 H s
12 0.151429 1 C py 231 0.131103 10 C py
284 0.121939 12 H s 293 -0.109563 13 H s
37 -0.107864 2 C py 259 -0.106018 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718597D-01
MO Center= 4.5D-01, 6.7D-01, -2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208989 4 N pz 164 -0.201305 7 O pz
67 0.194520 3 C pz 100 0.180137 4 N pz
168 -0.168895 7 O pz 71 0.138745 3 C pz
92 0.137445 4 N pz 160 -0.137358 7 O pz
63 0.129022 3 C pz 135 -0.118757 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.093259D-01
MO Center= 1.9D+00, -5.1D-02, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.359588 7 O py 167 0.322450 7 O py
159 0.249788 7 O py 151 0.148991 6 C dxy
259 -0.130642 11 O px 190 0.128777 8 N s
263 -0.116475 11 O px 260 0.104939 11 O py
255 -0.091170 11 O px 264 0.089603 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009037D-01
MO Center= 8.1D-01, -9.1D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.303341 8 N pz 197 0.279826 8 N pz
261 -0.238588 11 O pz 164 -0.214600 7 O pz
265 -0.208948 11 O pz 189 0.200287 8 N pz
168 -0.186686 7 O pz 257 -0.162966 11 O pz
160 -0.146773 7 O pz 201 0.074951 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809223D-01
MO Center= -2.1D-01, -1.4D+00, -9.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327539 11 O px 263 0.305897 11 O px
255 0.228174 11 O px 163 0.182396 7 O py
167 0.171000 7 O py 260 -0.154315 11 O py
264 -0.143353 11 O py 191 0.128125 8 N px
159 0.126201 7 O py 256 -0.106725 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558955D-01
MO Center= -2.1D-01, 4.7D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243450 2 C pz 96 -0.226721 4 N pz
100 -0.227791 4 N pz 42 0.208139 2 C pz
71 0.163586 3 C pz 34 0.160468 2 C pz
67 0.160358 3 C pz 164 0.159149 7 O pz
92 -0.150590 4 N pz 168 0.146461 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.702278D-02
MO Center= -5.0D-01, 2.3D-01, 4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583424 2 C pz 75 -0.549407 3 C pz
71 -0.407990 3 C pz 236 0.281553 10 C pz
67 -0.264568 3 C pz 42 0.242508 2 C pz
104 0.221878 4 N pz 232 0.208255 10 C pz
17 -0.193362 1 C pz 265 -0.186739 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.471142D-02
MO Center= -1.0D-02, 2.9D+00, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.435693 1 C s 315 -2.393166 15 H s
237 1.642724 10 C s 74 1.520233 3 C py
43 -1.395915 2 C s 120 -1.056202 5 H s
44 0.992969 2 C px 72 0.610319 3 C s
239 0.603165 10 C py 73 -0.548550 3 C px
Vector 36 Occ=0.000000D+00 E=-5.659099D-03
MO Center= 8.9D-01, 2.0D-02, -6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.630340 2 C pz 139 0.532252 6 C pz
135 0.333107 6 C pz 75 -0.328106 3 C pz
240 -0.321225 10 C pz 236 -0.303950 10 C pz
14 -0.270920 1 C s 168 -0.250851 7 O pz
43 0.247658 2 C s 131 0.219778 6 C pz
Vector 37 Occ=0.000000D+00 E=-3.210593D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.728689 1 C s 43 -4.950385 2 C s
237 2.667314 10 C s 285 -1.593906 12 H s
295 -1.216606 13 H s 305 -1.220456 14 H s
120 1.161496 5 H s 72 -1.051623 3 C s
239 0.895684 10 C py 44 0.849106 2 C px
Vector 38 Occ=0.000000D+00 E= 4.490107D-03
MO Center= 5.9D-01, -7.3D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.845301 2 C s 217 -1.644193 9 H s
315 1.639029 15 H s 101 1.479573 4 N s
14 -1.362683 1 C s 140 -1.359533 6 C s
44 -1.338893 2 C px 237 -1.103373 10 C s
285 1.098091 12 H s 238 0.849991 10 C px
Vector 39 Occ=0.000000D+00 E= 2.560639D-02
MO Center= -3.2D-01, 3.3D-01, -8.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.809392 1 C s 43 -3.670204 2 C s
315 3.239938 15 H s 217 1.976708 9 H s
120 -1.885462 5 H s 72 -1.681607 3 C s
305 -1.671021 14 H s 74 -1.603216 3 C py
295 -1.309875 13 H s 198 1.182595 8 N s
Vector 40 Occ=0.000000D+00 E= 2.831699D-02
MO Center= -1.6D+00, 2.6D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.024600 13 H s 305 -1.862010 14 H s
75 1.130116 3 C pz 46 -0.981735 2 C pz
43 0.560416 2 C s 143 0.544457 6 C pz
240 0.544348 10 C pz 315 -0.447004 15 H s
14 -0.436622 1 C s 104 -0.426761 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.743131D-02
MO Center= -1.2D+00, 7.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.081700 1 C s 43 -9.984479 2 C s
237 4.947833 10 C s 44 3.254861 2 C px
315 3.124281 15 H s 285 -3.090363 12 H s
15 2.500362 1 C px 45 2.219097 2 C py
72 -2.064295 3 C s 101 -2.059356 4 N s
Vector 42 Occ=0.000000D+00 E= 4.654354D-02
MO Center= -7.3D-01, 3.5D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.315307 1 C s 285 4.079312 12 H s
43 -3.830845 2 C s 237 3.097525 10 C s
315 -2.434787 15 H s 44 2.298712 2 C px
198 -1.842070 8 N s 15 1.761470 1 C px
295 -1.731660 13 H s 239 1.418357 10 C py
Vector 43 Occ=0.000000D+00 E= 5.321502D-02
MO Center= -1.2D+00, 1.8D-01, -5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.254220 14 H s 295 3.082758 13 H s
17 -1.732979 1 C pz 46 1.731131 2 C pz
75 -1.313477 3 C pz 240 -1.004400 10 C pz
143 -0.989359 6 C pz 201 0.580016 8 N pz
104 0.399816 4 N pz 14 0.320980 1 C s
Vector 44 Occ=0.000000D+00 E= 6.805438D-02
MO Center= -4.6D-01, 2.9D-01, -1.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.539554 1 C pz 295 -1.378225 13 H s
75 1.275203 3 C pz 305 1.080495 14 H s
143 -0.958458 6 C pz 240 -0.834178 10 C pz
46 -0.812509 2 C pz 43 0.751647 2 C s
14 -0.411654 1 C s 285 0.412232 12 H s
Vector 45 Occ=0.000000D+00 E= 7.217398D-02
MO Center= 5.4D-01, 3.0D-01, 3.2D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.783653 15 H s 43 5.477821 2 C s
285 4.128831 12 H s 72 3.200623 3 C s
74 3.139882 3 C py 101 -2.829011 4 N s
141 -2.770497 6 C px 14 -2.497167 1 C s
44 -1.691018 2 C px 198 -1.570147 8 N s
Vector 46 Occ=0.000000D+00 E= 7.380577D-02
MO Center= -6.4D-01, 7.6D-01, 5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.039783 2 C s 14 -18.278575 1 C s
237 -8.547257 10 C s 44 -8.440405 2 C px
72 6.023123 3 C s 15 -4.920472 1 C px
73 3.187944 3 C px 45 -3.040541 2 C py
101 -3.047775 4 N s 140 2.868281 6 C s
Vector 47 Occ=0.000000D+00 E= 8.232955D-02
MO Center= -1.1D+00, 9.5D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.717139 1 C s 43 -15.507664 2 C s
237 8.868837 10 C s 44 7.738715 2 C px
315 -7.641291 15 H s 74 7.183132 3 C py
15 5.515875 1 C px 239 5.198779 10 C py
140 -5.086059 6 C s 45 2.121665 2 C py
Vector 48 Occ=0.000000D+00 E= 9.320857D-02
MO Center= -5.7D-01, 1.8D+00, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.937618 6 C s 315 -4.874512 15 H s
74 4.504452 3 C py 73 -3.003943 3 C px
120 -2.791745 5 H s 101 -2.407857 4 N s
72 2.262246 3 C s 238 -1.932126 10 C px
237 1.844139 10 C s 44 1.671155 2 C px
Vector 49 Occ=0.000000D+00 E= 9.828239D-02
MO Center= -7.8D-01, 2.8D-01, 2.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.907152 1 C pz 46 -1.081023 2 C pz
294 -1.031011 13 H s 295 -0.991445 13 H s
304 0.970988 14 H s 305 0.702188 14 H s
43 -0.556422 2 C s 73 -0.525342 3 C px
140 0.464163 6 C s 236 -0.446753 10 C pz
Vector 50 Occ=0.000000D+00 E= 1.085548D-01
MO Center= 6.8D-02, -4.1D-01, -7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.832012 8 N s 101 -7.017769 4 N s
73 6.973715 3 C px 43 5.486225 2 C s
14 -5.235624 1 C s 140 -5.195257 6 C s
237 -4.948437 10 C s 120 -4.136233 5 H s
45 4.080097 2 C py 217 3.169561 9 H s
Vector 51 Occ=0.000000D+00 E= 1.126791D-01
MO Center= 8.0D-02, -5.2D-01, 1.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.803479 14 H s 295 -2.728096 13 H s
240 2.654715 10 C pz 143 -1.674108 6 C pz
17 1.650022 1 C pz 46 -1.541657 2 C pz
75 0.927872 3 C pz 238 0.610389 10 C px
14 -0.518878 1 C s 43 0.494340 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141665D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.116779 1 C s 43 -9.385202 2 C s
238 -6.294552 10 C px 285 -4.032455 12 H s
237 3.891062 10 C s 217 3.749318 9 H s
198 3.665678 8 N s 45 3.508801 2 C py
295 -2.667392 13 H s 305 -2.476842 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198714D-01
MO Center= 2.8D-01, 3.4D-01, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.257531 1 C s 140 -7.438079 6 C s
73 6.125789 3 C px 237 4.656686 10 C s
141 4.286946 6 C px 142 -4.252214 6 C py
74 3.397717 3 C py 72 2.815960 3 C s
315 -2.659241 15 H s 266 -2.164401 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222272D-01
MO Center= -1.1D+00, 5.6D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.501371 1 C pz 295 -4.297699 13 H s
305 4.052654 14 H s 43 -3.238593 2 C s
46 -1.474227 2 C pz 14 1.448097 1 C s
45 1.224540 2 C py 143 1.168572 6 C pz
140 1.140929 6 C s 238 -1.132873 10 C px
Vector 55 Occ=0.000000D+00 E= 1.267454D-01
MO Center= -3.4D-01, -3.9D-01, 6.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.231003 2 C s 14 -13.741496 1 C s
238 9.446873 10 C px 45 -9.130636 2 C py
44 -7.629276 2 C px 142 5.355710 6 C py
72 4.571235 3 C s 15 -4.277205 1 C px
285 -3.795976 12 H s 237 -3.168883 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335243D-01
MO Center= 1.6D-01, -2.1D-01, -3.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.360644 1 C s 140 -7.644541 6 C s
315 4.403651 15 H s 141 4.351186 6 C px
73 4.318618 3 C px 237 4.075360 10 C s
120 -3.540312 5 H s 238 3.401782 10 C px
16 -3.204690 1 C py 305 -2.982466 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417863D-01
MO Center= 7.9D-02, 8.7D-01, -2.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.804012 2 C s 14 -11.072302 1 C s
315 -8.781282 15 H s 72 8.683585 3 C s
74 5.453570 3 C py 103 -5.337998 4 N py
217 -4.130890 9 H s 68 -3.912460 3 C s
142 -3.654471 6 C py 285 3.432383 12 H s
Vector 58 Occ=0.000000D+00 E= 1.441919D-01
MO Center= -9.8D-01, -3.4D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.700397 2 C pz 240 -3.546760 10 C pz
75 -3.210427 3 C pz 17 -2.463399 1 C pz
43 -1.305228 2 C s 14 1.109390 1 C s
315 0.981423 15 H s 44 0.771932 2 C px
143 0.719664 6 C pz 74 -0.701235 3 C py
Vector 59 Occ=0.000000D+00 E= 1.532950D-01
MO Center= -1.4D+00, 4.0D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.457195 2 C s 14 11.788722 1 C s
140 7.785480 6 C s 285 -6.677979 12 H s
16 4.778816 1 C py 73 4.621070 3 C px
72 -4.452956 3 C s 315 3.895340 15 H s
101 -3.088543 4 N s 237 2.844813 10 C s
Vector 60 Occ=0.000000D+00 E= 1.617286D-01
MO Center= -9.2D-01, 7.9D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.975836 12 H s 43 6.932761 2 C s
315 6.580477 15 H s 74 -6.435753 3 C py
14 -5.761239 1 C s 140 -5.467854 6 C s
15 -4.880689 1 C px 142 -4.081968 6 C py
101 3.864995 4 N s 102 3.574082 4 N px
Vector 61 Occ=0.000000D+00 E= 1.726965D-01
MO Center= -8.3D-01, -2.1D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.992529 2 C s 14 -19.792009 1 C s
44 -10.549140 2 C px 237 -9.544606 10 C s
239 -6.222384 10 C py 15 -5.462700 1 C px
140 5.224237 6 C s 72 5.084692 3 C s
142 -5.015682 6 C py 74 -3.847206 3 C py
Vector 62 Occ=0.000000D+00 E= 1.740028D-01
MO Center= -1.3D+00, 8.8D-02, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.926964 2 C s 14 -8.449834 1 C s
305 -5.178830 14 H s 44 -4.907507 2 C px
295 4.393955 13 H s 237 -4.196107 10 C s
17 -3.683914 1 C pz 239 -2.783187 10 C py
15 -2.408968 1 C px 72 2.277062 3 C s
Vector 63 Occ=0.000000D+00 E= 1.809706D-01
MO Center= -5.0D-01, -1.4D-01, -4.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.042847 1 C s 43 -10.992691 2 C s
238 8.775413 10 C px 45 7.184863 2 C py
198 -6.974152 8 N s 15 6.222745 1 C px
16 -5.899595 1 C py 285 5.143884 12 H s
237 5.021981 10 C s 142 -3.726844 6 C py
Vector 64 Occ=0.000000D+00 E= 1.960092D-01
MO Center= -6.1D-01, 3.4D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.014381 2 C s 14 38.556957 1 C s
44 21.291635 2 C px 237 19.704137 10 C s
15 8.632206 1 C px 45 6.955867 2 C py
72 -6.689597 3 C s 238 -6.478058 10 C px
239 6.231651 10 C py 101 -4.621137 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979898D-01
MO Center= 4.7D-01, 4.5D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.480710 4 N s 140 -7.471829 6 C s
198 6.878231 8 N s 14 -5.687309 1 C s
136 -5.174909 6 C s 73 -4.705331 3 C px
43 4.500852 2 C s 74 4.519951 3 C py
315 -4.216154 15 H s 39 3.151917 2 C s
Vector 66 Occ=0.000000D+00 E= 2.002493D-01
MO Center= -1.1D+00, 1.7D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.119478 2 C s 14 9.066634 1 C s
44 5.334354 2 C px 237 4.843556 10 C s
15 2.208812 1 C px 294 -2.176603 13 H s
101 -2.136317 4 N s 304 2.110042 14 H s
75 -2.029504 3 C pz 240 1.749899 10 C pz
Vector 67 Occ=0.000000D+00 E= 2.055650D-01
MO Center= -1.4D+00, 1.9D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.055741 1 C s 43 -66.712680 2 C s
237 31.259792 10 C s 44 29.040416 2 C px
15 14.734359 1 C px 72 -14.193189 3 C s
45 13.118492 2 C py 140 -11.547887 6 C s
239 5.213362 10 C py 199 5.116150 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117328D-01
MO Center= 3.5D-02, 2.4D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 15.457630 6 C s 14 -13.282938 1 C s
238 -11.205245 10 C px 73 -9.629564 3 C px
72 -6.794551 3 C s 237 -6.470369 10 C s
198 5.807898 8 N s 74 -5.776516 3 C py
15 -5.687495 1 C px 102 -5.531639 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127887D-01
MO Center= 8.0D-01, -1.1D-01, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.484128 1 C s 43 -7.003357 2 C s
237 4.981618 10 C s 140 -4.387941 6 C s
44 3.602720 2 C px 15 3.012252 1 C px
201 -3.012217 8 N pz 46 -2.717164 2 C pz
104 -2.400926 4 N pz 73 2.343855 3 C px
Vector 70 Occ=0.000000D+00 E= 2.345033D-01
MO Center= 3.6D-02, 7.7D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.661764 1 C s 43 -20.158938 2 C s
140 -17.090085 6 C s 73 8.510297 3 C px
44 6.684063 2 C px 45 6.696668 2 C py
15 6.569383 1 C px 72 -6.216270 3 C s
198 6.103694 8 N s 315 5.984518 15 H s
Vector 71 Occ=0.000000D+00 E= 2.408511D-01
MO Center= 1.0D-01, 9.5D-02, 9.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.044470 4 N s 74 5.905338 3 C py
315 -5.308641 15 H s 73 -4.545093 3 C px
14 -4.273218 1 C s 136 -4.066262 6 C s
45 -3.380740 2 C py 238 -2.498676 10 C px
198 2.290630 8 N s 44 1.905175 2 C px
Vector 72 Occ=0.000000D+00 E= 2.438043D-01
MO Center= -4.8D-01, -1.3D-01, 6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.683389 1 C s 43 -21.362589 2 C s
73 8.560498 3 C px 44 7.677548 2 C px
45 7.686287 2 C py 237 7.178833 10 C s
140 -6.535268 6 C s 200 -6.406970 8 N py
15 6.343350 1 C px 238 -5.900317 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610087D-01
MO Center= -7.8D-02, 3.8D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.827209 2 C s 14 -12.449342 1 C s
140 -8.772823 6 C s 238 6.749579 10 C px
198 -5.821544 8 N s 237 -5.626120 10 C s
74 -5.442831 3 C py 44 -4.576866 2 C px
285 4.281836 12 H s 72 3.834616 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630577D-01
MO Center= 1.5D+00, -3.9D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.516137 2 C s 14 -4.366020 1 C s
44 -2.580175 2 C px 46 -2.135541 2 C pz
237 -1.988832 10 C s 240 1.929533 10 C pz
172 -1.888996 7 O pz 143 1.840769 6 C pz
17 1.547810 1 C pz 45 -1.364727 2 C py
Vector 75 Occ=0.000000D+00 E= 2.715757D-01
MO Center= 7.2D-01, -2.3D-01, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.211264 2 C s 14 -14.841033 1 C s
44 -12.062962 2 C px 198 9.794286 8 N s
237 -9.241274 10 C s 238 6.877492 10 C px
45 -6.310968 2 C py 101 -6.277406 4 N s
140 -5.640706 6 C s 73 5.103634 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865471D-01
MO Center= 8.5D-01, 7.0D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.251906 4 N s 198 -10.036133 8 N s
238 6.945453 10 C px 74 -6.215915 3 C py
72 -6.079670 3 C s 73 -5.374170 3 C px
315 5.224490 15 H s 43 -4.338643 2 C s
103 3.668848 4 N py 102 -3.620131 4 N px
Vector 77 Occ=0.000000D+00 E= 2.982943D-01
MO Center= 5.0D-01, 8.4D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.039191 8 N s 74 -13.339452 3 C py
315 11.157735 15 H s 14 -9.891550 1 C s
103 8.747245 4 N py 237 -7.891024 10 C s
238 -6.133625 10 C px 45 4.752549 2 C py
119 -4.512458 5 H s 216 -4.401705 9 H s
Vector 78 Occ=0.000000D+00 E= 3.030842D-01
MO Center= -3.8D-01, -6.7D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.013807 1 C s 238 8.876316 10 C px
198 -5.840992 8 N s 74 5.429704 3 C py
216 5.442567 9 H s 200 5.385427 8 N py
140 -4.911970 6 C s 15 4.828216 1 C px
199 -4.607126 8 N px 237 4.561512 10 C s
Vector 79 Occ=0.000000D+00 E= 3.042710D-01
MO Center= -2.5D-01, -1.4D+00, -1.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.632704 3 C px 140 -9.406752 6 C s
45 8.178508 2 C py 101 -8.042934 4 N s
14 7.777074 1 C s 239 -6.532006 10 C py
233 -6.372465 10 C s 198 5.780470 8 N s
136 -5.466000 6 C s 141 5.158734 6 C px
Vector 80 Occ=0.000000D+00 E= 3.177170D-01
MO Center= 2.9D-02, -8.4D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.682427 2 C px 101 -4.590474 4 N s
240 -4.168932 10 C pz 43 -3.671705 2 C s
10 -3.644018 1 C s 140 -3.587636 6 C s
46 2.666030 2 C pz 103 -2.649499 4 N py
119 2.566839 5 H s 15 2.512463 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187169D-01
MO Center= -1.5D-01, -9.4D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.243376 2 C px 43 -8.909913 2 C s
101 -6.521214 4 N s 14 6.192779 1 C s
140 -5.738496 6 C s 103 -5.045643 4 N py
10 -4.949493 1 C s 119 4.589589 5 H s
15 4.225693 1 C px 237 4.145977 10 C s
Vector 82 Occ=0.000000D+00 E= 3.282988D-01
MO Center= 1.5D-01, 1.4D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.464489 1 C s 43 -16.753300 2 C s
237 9.251817 10 C s 142 7.844404 6 C py
199 6.469110 8 N px 72 -5.550187 3 C s
102 -5.219670 4 N px 39 -4.345681 2 C s
103 -3.860235 4 N py 10 3.838339 1 C s
Vector 83 Occ=0.000000D+00 E= 3.412759D-01
MO Center= 1.2D+00, -8.7D-02, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.662035 1 C s 140 -25.895071 6 C s
43 -22.482856 2 C s 44 19.624872 2 C px
237 18.367234 10 C s 141 11.127826 6 C px
15 6.658275 1 C px 45 5.530699 2 C py
39 -4.473235 2 C s 199 4.192896 8 N px
Vector 84 Occ=0.000000D+00 E= 3.573644D-01
MO Center= 2.8D-01, -1.5D-01, -9.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.682778 2 C s 14 -15.238678 1 C s
238 12.171953 10 C px 72 7.857094 3 C s
140 -6.612093 6 C s 44 -5.758696 2 C px
102 5.764054 4 N px 200 5.564045 8 N py
169 -5.251756 7 O s 74 4.976771 3 C py
Vector 85 Occ=0.000000D+00 E= 3.643080D-01
MO Center= -4.1D-01, -4.2D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -8.021294 11 O s 74 7.914270 3 C py
200 -7.267815 8 N py 14 5.866244 1 C s
103 -5.854754 4 N py 45 -5.814605 2 C py
198 5.433305 8 N s 216 -5.395774 9 H s
142 4.910430 6 C py 237 4.615874 10 C s
Vector 86 Occ=0.000000D+00 E= 3.700788D-01
MO Center= 1.2D-01, -3.1D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.329270 2 C s 14 -15.117854 1 C s
103 -9.561837 4 N py 44 -9.386620 2 C px
200 -8.060848 8 N py 237 -7.936114 10 C s
45 -6.330443 2 C py 238 6.337411 10 C px
72 5.682415 3 C s 198 -5.565192 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959436D-01
MO Center= 2.5D-01, -2.3D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.186425 2 C s 74 -6.947927 3 C py
169 -5.993058 7 O s 73 5.655460 3 C px
315 5.563699 15 H s 44 -5.413359 2 C px
239 -5.042281 10 C py 266 -4.634174 11 O s
198 3.869677 8 N s 39 -3.723338 2 C s
Vector 88 Occ=0.000000D+00 E= 4.201009D-01
MO Center= 3.5D-01, -4.5D-01, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.994714 2 C s 14 36.541249 1 C s
44 17.537352 2 C px 237 16.322491 10 C s
169 10.761454 7 O s 72 -9.643808 3 C s
15 8.003976 1 C px 140 -7.633665 6 C s
45 6.615018 2 C py 266 -5.991024 11 O s
Vector 89 Occ=0.000000D+00 E= 4.235700D-01
MO Center= -2.0D+00, 5.1D-01, 9.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.217397 1 C pz 43 -2.254311 2 C s
305 2.106891 14 H s 295 -1.954411 13 H s
304 1.911754 14 H s 294 -1.859711 13 H s
46 -1.265261 2 C pz 233 -1.245383 10 C s
14 1.151615 1 C s 238 -1.059198 10 C px
Vector 90 Occ=0.000000D+00 E= 4.478742D-01
MO Center= -7.3D-01, 4.4D-01, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.129505 2 C s 68 -8.941935 3 C s
233 8.706028 10 C s 14 -8.479895 1 C s
72 6.460748 3 C s 101 6.431501 4 N s
198 -5.672284 8 N s 39 5.540787 2 C s
103 -4.950687 4 N py 44 -4.882653 2 C px
Vector 91 Occ=0.000000D+00 E= 4.532637D-01
MO Center= -1.1D+00, -1.6D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.415095 1 C s 43 -47.373161 2 C s
237 23.229794 10 C s 44 20.592973 2 C px
140 -11.870447 6 C s 15 11.290786 1 C px
45 10.676984 2 C py 39 9.261185 2 C s
72 -8.098121 3 C s 10 7.289762 1 C s
Vector 92 Occ=0.000000D+00 E= 4.604047D-01
MO Center= 3.7D-01, 2.1D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.486990 3 C s 199 7.654778 8 N px
233 7.005287 10 C s 10 -4.775929 1 C s
14 4.560999 1 C s 73 4.200620 3 C px
102 4.142105 4 N px 266 4.146629 11 O s
140 -3.996820 6 C s 119 -3.567065 5 H s
Vector 93 Occ=0.000000D+00 E= 4.717675D-01
MO Center= -8.8D-01, 4.2D-01, 2.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.395565 2 C s 14 -5.235820 1 C s
68 3.404879 3 C s 44 -3.343783 2 C px
136 -3.294840 6 C s 237 -2.846255 10 C s
198 2.551657 8 N s 10 -2.159287 1 C s
45 -1.857393 2 C py 17 -1.765977 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.878826D-01
MO Center= -2.0D+00, 7.8D-03, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.630428 1 C s 43 -13.076806 2 C s
238 -6.835788 10 C px 136 -6.313194 6 C s
266 -5.716784 11 O s 237 5.538442 10 C s
233 5.064661 10 C s 44 4.862659 2 C px
16 4.612021 1 C py 285 -4.373302 12 H s
Vector 95 Occ=0.000000D+00 E= 5.072352D-01
MO Center= -7.0D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.445585 2 C s 39 6.145189 2 C s
102 3.785183 4 N px 238 3.613758 10 C px
140 -3.576246 6 C s 73 3.547899 3 C px
69 3.518632 3 C px 136 3.342495 6 C s
101 -3.257530 4 N s 41 2.932191 2 C py
Vector 96 Occ=0.000000D+00 E= 5.185627D-01
MO Center= -1.7D+00, 1.5D-01, -1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.459907 2 C s 14 -5.265846 1 C s
44 -4.129622 2 C px 46 -2.960348 2 C pz
237 -2.913609 10 C s 140 -2.555303 6 C s
17 2.323301 1 C pz 136 -2.278101 6 C s
238 2.253481 10 C px 13 -2.207916 1 C pz
Vector 97 Occ=0.000000D+00 E= 5.236700D-01
MO Center= -1.0D+00, 1.2D+00, 1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.089574 2 C s 14 -3.339560 1 C s
44 -1.796914 2 C px 71 1.745195 3 C pz
237 -1.500532 10 C s 304 1.499070 14 H s
294 -1.409116 13 H s 136 -1.195348 6 C s
75 -1.169211 3 C pz 45 -1.089389 2 C py
Vector 98 Occ=0.000000D+00 E= 5.306268D-01
MO Center= -4.7D-01, 1.7D-01, 1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.387307 2 C s 14 -17.626079 1 C s
44 -10.960930 2 C px 136 -9.263365 6 C s
237 -8.252380 10 C s 45 -6.614831 2 C py
101 6.530100 4 N s 200 6.274041 8 N py
68 -6.164297 3 C s 140 -5.922398 6 C s
Vector 99 Occ=0.000000D+00 E= 5.363261D-01
MO Center= -5.4D-01, 8.5D-01, 8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.457917 10 C s 73 -9.040450 3 C px
101 8.395450 4 N s 140 8.021914 6 C s
198 -7.411826 8 N s 68 -7.281861 3 C s
136 6.388063 6 C s 314 -4.881019 15 H s
103 4.634376 4 N py 45 -4.552974 2 C py
Vector 100 Occ=0.000000D+00 E= 5.573574D-01
MO Center= -2.2D+00, 7.8D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.217675 2 C s 10 -19.201071 1 C s
14 -18.951069 1 C s 237 -9.975159 10 C s
44 -8.145216 2 C px 101 -6.140284 4 N s
72 6.049576 3 C s 6 5.982346 1 C s
68 5.088594 3 C s 239 -4.807631 10 C py
Vector 101 Occ=0.000000D+00 E= 5.646193D-01
MO Center= -1.4D-01, -1.3D-01, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.341259 2 C s 14 -10.775419 1 C s
101 -9.603090 4 N s 44 -8.635513 2 C px
198 -8.246486 8 N s 238 7.263777 10 C px
68 6.029920 3 C s 72 5.757132 3 C s
233 5.675793 10 C s 119 5.115544 5 H s
Vector 102 Occ=0.000000D+00 E= 5.743907D-01
MO Center= -1.1D+00, -3.6D-01, 7.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.887195 2 C s 14 -2.612877 1 C s
44 -2.480446 2 C px 13 2.364756 1 C pz
101 -2.335900 4 N s 305 -2.219942 14 H s
198 -2.193837 8 N s 294 -2.038047 13 H s
238 1.955999 10 C px 295 1.959570 13 H s
Vector 103 Occ=0.000000D+00 E= 5.850719D-01
MO Center= -2.4D-01, -7.2D-02, 1.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.024031 2 C s 14 -3.741231 1 C s
44 -2.831166 2 C px 198 -2.259763 8 N s
13 -2.182156 1 C pz 39 -2.076567 2 C s
238 2.016699 10 C px 72 1.850960 3 C s
101 -1.740926 4 N s 237 -1.749164 10 C s
Vector 104 Occ=0.000000D+00 E= 5.915451D-01
MO Center= -1.3D+00, -1.3D-01, 5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.084863 10 C s 198 -7.838796 8 N s
39 -6.694144 2 C s 12 3.339065 1 C py
136 3.019062 6 C s 238 2.899962 10 C px
229 -2.822734 10 C s 194 -2.502802 8 N s
140 2.227599 6 C s 284 -2.127820 12 H s
Vector 105 Occ=0.000000D+00 E= 6.001895D-01
MO Center= -7.7D-01, 1.7D+00, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.135017 3 C s 74 10.577956 3 C py
101 -8.507748 4 N s 14 7.848162 1 C s
237 7.765986 10 C s 43 -7.255325 2 C s
140 7.249951 6 C s 314 -6.855617 15 H s
315 -6.352146 15 H s 136 5.642843 6 C s
Vector 106 Occ=0.000000D+00 E= 6.104131D-01
MO Center= 1.2D-01, 2.7D-01, -7.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.389040 2 C s 136 -4.149348 6 C s
14 -3.624492 1 C s 74 2.504370 3 C py
103 -2.007147 4 N py 101 1.906134 4 N s
237 -1.883224 10 C s 315 -1.890454 15 H s
39 1.647534 2 C s 44 -1.654493 2 C px
Vector 107 Occ=0.000000D+00 E= 6.143536D-01
MO Center= -3.6D-01, 9.9D-02, 9.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.139257 6 C s 14 14.918772 1 C s
43 -14.656935 2 C s 39 -9.529151 2 C s
198 -8.332851 8 N s 237 7.485617 10 C s
10 7.024366 1 C s 45 6.163042 2 C py
101 -5.372162 4 N s 44 5.078874 2 C px
Vector 108 Occ=0.000000D+00 E= 6.231185D-01
MO Center= -8.1D-01, 2.9D-01, -1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.958036 2 C s 14 3.613907 1 C s
237 1.934565 10 C s 42 -1.893655 2 C pz
46 1.891238 2 C pz 44 1.694957 2 C px
199 1.473856 8 N px 72 -1.340804 3 C s
103 1.345132 4 N py 101 -1.268102 4 N s
Vector 109 Occ=0.000000D+00 E= 6.336465D-01
MO Center= 8.4D-01, 5.0D-01, 6.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.262927 2 C s 14 -13.387103 1 C s
136 -9.074580 6 C s 199 -8.026925 8 N px
102 7.381173 4 N px 44 -7.107207 2 C px
237 -7.025176 10 C s 142 -6.890206 6 C py
72 6.772747 3 C s 198 -5.682522 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414477D-01
MO Center= 6.8D-01, 2.5D-01, -6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.085053 6 C s 10 -9.966389 1 C s
39 9.882146 2 C s 14 -8.820604 1 C s
140 7.496273 6 C s 169 -5.746935 7 O s
132 -5.522119 6 C s 238 -3.885081 10 C px
304 3.417238 14 H s 200 -3.394398 8 N py
Vector 111 Occ=0.000000D+00 E= 6.569717D-01
MO Center= 1.5D-01, 9.5D-02, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.283312 10 C s 43 12.571859 2 C s
68 8.991982 3 C s 101 -7.973867 4 N s
238 7.029208 10 C px 72 4.980255 3 C s
198 -4.469375 8 N s 229 -4.442220 10 C s
44 -4.410737 2 C px 199 4.212388 8 N px
Vector 112 Occ=0.000000D+00 E= 6.691671D-01
MO Center= -5.9D-01, -2.5D-01, 7.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.498946 2 C s 10 9.240245 1 C s
266 -6.407122 11 O s 233 5.965977 10 C s
74 5.805906 3 C py 40 4.630816 2 C px
45 -4.014341 2 C py 68 3.948099 3 C s
234 -3.793631 10 C px 314 -3.616354 15 H s
Vector 113 Occ=0.000000D+00 E= 6.833148D-01
MO Center= -3.9D-01, -3.4D-02, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.104771 10 C s 39 10.380146 2 C s
14 -6.784770 1 C s 200 6.797304 8 N py
103 6.015392 4 N py 44 5.841134 2 C px
119 -5.552415 5 H s 216 5.130165 9 H s
40 4.785362 2 C px 140 -4.748946 6 C s
Vector 114 Occ=0.000000D+00 E= 6.917035D-01
MO Center= 1.4D-01, 7.5D-01, -2.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.352768 2 C px 68 -3.741650 3 C s
39 2.484440 2 C s 137 -2.428578 6 C px
304 2.354354 14 H s 238 -2.062531 10 C px
41 2.004068 2 C py 140 -1.897020 6 C s
101 -1.886798 4 N s 14 -1.867399 1 C s
Vector 115 Occ=0.000000D+00 E= 6.968762D-01
MO Center= -2.3D-01, 3.4D-01, 8.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.208890 8 N py 216 7.581960 9 H s
103 6.803667 4 N py 68 6.678981 3 C s
238 6.343070 10 C px 119 -6.288515 5 H s
10 -5.571692 1 C s 233 -5.462587 10 C s
101 5.300195 4 N s 198 -4.953813 8 N s
Vector 116 Occ=0.000000D+00 E= 7.106743D-01
MO Center= 3.0D-01, -5.9D-01, -5.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.969690 8 N s 46 -1.832078 2 C pz
14 1.779468 1 C s 201 -1.724455 8 N pz
240 1.527696 10 C pz 140 -1.374058 6 C s
97 -1.047999 4 N s 233 1.031023 10 C s
139 1.013019 6 C pz 13 -0.946342 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.122111D-01
MO Center= 3.3D-01, -1.2D-01, -1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.639424 8 N s 39 7.880151 2 C s
140 -6.300220 6 C s 68 -5.541013 3 C s
101 -5.444070 4 N s 41 5.371317 2 C py
70 4.617233 3 C py 97 -4.590308 4 N s
10 -3.943913 1 C s 138 3.770319 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350445D-01
MO Center= 7.8D-01, 2.7D-01, -4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.582346 1 C s 43 -18.041504 2 C s
140 -13.683019 6 C s 237 12.704205 10 C s
44 11.223029 2 C px 198 -6.666584 8 N s
101 6.418320 4 N s 233 6.311971 10 C s
15 5.338766 1 C px 68 5.249506 3 C s
Vector 119 Occ=0.000000D+00 E= 7.510635D-01
MO Center= 8.4D-02, -6.7D-02, 3.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.065658 2 C s 68 -12.721396 3 C s
43 12.343787 2 C s 40 7.384947 2 C px
198 -7.420774 8 N s 103 -7.346980 4 N py
97 6.839033 4 N s 235 -6.703046 10 C py
72 5.896842 3 C s 74 5.728428 3 C py
Vector 120 Occ=0.000000D+00 E= 7.708739D-01
MO Center= 3.8D-01, 1.3D-02, -6.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.233935 8 N s 68 1.924098 3 C s
101 -1.713370 4 N s 39 -1.588167 2 C s
103 1.265680 4 N py 46 -1.210927 2 C pz
240 1.122519 10 C pz 201 -1.111695 8 N pz
17 1.052091 1 C pz 154 -0.956290 6 C dyz
Vector 121 Occ=0.000000D+00 E= 7.777526D-01
MO Center= 3.3D-01, 1.2D+00, -8.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.079820 4 N pz 101 -1.372394 4 N s
100 -1.143219 4 N pz 42 1.110543 2 C pz
198 1.105647 8 N s 75 -1.089047 3 C pz
71 -1.021647 3 C pz 97 0.940017 4 N s
143 -0.905235 6 C pz 236 -0.766029 10 C pz
Vector 122 Occ=0.000000D+00 E= 7.920322D-01
MO Center= 4.7D-01, 6.4D-01, 7.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.086253 8 N s 101 14.052754 4 N s
68 -9.622231 3 C s 103 -8.616874 4 N py
97 -8.120226 4 N s 233 5.833912 10 C s
45 -5.740863 2 C py 199 5.339046 8 N px
119 5.272786 5 H s 70 5.125998 3 C py
Vector 123 Occ=0.000000D+00 E= 8.098568D-01
MO Center= 4.9D-02, -1.5D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.907871 1 C s 43 -8.069280 2 C s
10 -5.210381 1 C s 101 -4.476535 4 N s
44 4.085835 2 C px 39 4.001901 2 C s
237 3.602241 10 C s 40 -3.497110 2 C px
169 3.050698 7 O s 136 -2.963272 6 C s
Vector 124 Occ=0.000000D+00 E= 8.126953D-01
MO Center= -1.3D-01, 2.9D-01, 2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.960787 1 C s 43 -14.680019 2 C s
39 9.398587 2 C s 10 -8.433940 1 C s
44 7.628235 2 C px 237 7.664215 10 C s
101 -6.480491 4 N s 97 5.746698 4 N s
233 -5.550232 10 C s 140 -5.103622 6 C s
Vector 125 Occ=0.000000D+00 E= 8.334806D-01
MO Center= -1.5D+00, 2.2D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.422800 10 C s 101 1.786855 4 N s
198 -1.683331 8 N s 97 -1.502502 4 N s
41 1.264217 2 C py 200 -1.263836 8 N py
140 1.144755 6 C s 194 1.074794 8 N s
45 -0.919629 2 C py 266 -0.883602 11 O s
Vector 126 Occ=0.000000D+00 E= 8.409013D-01
MO Center= -2.4D-01, 1.1D-01, 2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.247389 2 C s 233 -10.557755 10 C s
140 -6.139331 6 C s 14 6.059211 1 C s
10 -4.874756 1 C s 97 4.440955 4 N s
73 4.212368 3 C px 169 -3.820817 7 O s
41 -3.760621 2 C py 137 3.681511 6 C px
Vector 127 Occ=0.000000D+00 E= 8.585317D-01
MO Center= -3.0D-01, 6.0D-01, 2.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.744288 1 C s 69 -6.902825 3 C px
39 -6.465073 2 C s 138 5.959815 6 C py
234 5.491190 10 C px 198 5.421672 8 N s
41 -4.959412 2 C py 98 -4.526874 4 N px
40 4.099185 2 C px 97 4.033106 4 N s
Vector 128 Occ=0.000000D+00 E= 8.927415D-01
MO Center= -6.8D-01, 2.3D-01, 8.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.671557 10 C py 43 -1.351370 2 C s
262 1.355071 11 O s 39 -1.254383 2 C s
14 1.243937 1 C s 97 1.104588 4 N s
266 1.105040 11 O s 138 -0.917358 6 C py
100 -0.892741 4 N pz 152 0.883124 6 C dxz
Vector 129 Occ=0.000000D+00 E= 9.029246D-01
MO Center= 1.0D-01, -9.0D-02, -7.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.010976 8 N s 10 8.458308 1 C s
97 7.766600 4 N s 266 5.896789 11 O s
262 5.428098 11 O s 235 5.314078 10 C py
233 -4.939848 10 C s 138 -4.380070 6 C py
39 -4.312324 2 C s 234 4.311620 10 C px
Vector 130 Occ=0.000000D+00 E= 9.175145D-01
MO Center= -4.1D-01, -9.0D-02, 3.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.125425 8 N s 14 5.769213 1 C s
138 4.492421 6 C py 43 -4.041779 2 C s
237 3.943548 10 C s 233 -3.669732 10 C s
97 -3.636346 4 N s 40 3.543071 2 C px
234 -3.348169 10 C px 199 3.106432 8 N px
Vector 131 Occ=0.000000D+00 E= 9.468853D-01
MO Center= 8.6D-02, -2.7D-01, -1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.186666 1 C s 43 -12.869925 2 C s
194 12.326828 8 N s 39 -9.741631 2 C s
234 -8.762843 10 C px 136 -7.624511 6 C s
137 7.506467 6 C px 44 6.871339 2 C px
140 -6.849336 6 C s 10 6.760424 1 C s
Vector 132 Occ=0.000000D+00 E= 9.673966D-01
MO Center= -1.2D+00, 5.1D-01, 9.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.899357 2 C pz 71 -1.490668 3 C pz
86 1.300237 3 C dyz 100 1.114631 4 N pz
236 -0.818177 10 C pz 13 -0.811372 1 C pz
233 -0.691540 10 C s 69 -0.625778 3 C px
197 0.590157 8 N pz 40 0.581750 2 C px
Vector 133 Occ=0.000000D+00 E= 9.928637D-01
MO Center= -8.9D-02, 2.3D-01, -1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.006864 8 N pz 71 1.337949 3 C pz
14 -1.302452 1 C s 154 1.302270 6 C dyz
100 -1.102821 4 N pz 43 1.037588 2 C s
13 0.930846 1 C pz 39 0.906364 2 C s
28 -0.901331 1 C dyz 249 -0.900014 10 C dxz
Vector 134 Occ=0.000000D+00 E= 9.986589D-01
MO Center= -5.9D-01, 7.0D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.904569 3 C s 97 -10.839365 4 N s
40 -9.440852 2 C px 39 -6.609683 2 C s
234 5.653777 10 C px 41 -5.188256 2 C py
43 4.960036 2 C s 70 -4.960050 3 C py
14 -4.105303 1 C s 169 -4.035880 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019084D+00
MO Center= -6.4D-01, 4.0D-01, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.287481 10 C s 10 -8.118454 1 C s
97 -6.881276 4 N s 40 -6.651147 2 C px
136 6.579307 6 C s 69 6.316481 3 C px
41 6.217797 2 C py 68 5.709766 3 C s
235 4.326689 10 C py 102 3.319903 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047092D+00
MO Center= -6.5D-01, 1.0D-01, 9.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.182810 1 C s 40 3.002152 2 C px
233 -2.666850 10 C s 194 1.970158 8 N s
251 -1.678723 10 C dyz 43 -1.487504 2 C s
68 -1.389526 3 C s 41 -1.311281 2 C py
235 -1.309154 10 C py 14 1.290010 1 C s
Vector 137 Occ=0.000000D+00 E= 1.048551D+00
MO Center= -1.2D+00, -1.2D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.727372 2 C px 10 8.990516 1 C s
233 -7.875133 10 C s 194 6.423440 8 N s
68 -5.984732 3 C s 235 -5.041291 10 C py
39 4.344869 2 C s 70 4.106517 3 C py
43 -3.492099 2 C s 169 3.507398 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066701D+00
MO Center= 2.7D-01, -2.2D-01, -3.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.762860 1 C pz 100 -1.446032 4 N pz
42 -1.212994 2 C pz 197 -1.101988 8 N pz
168 1.009672 7 O pz 265 0.972924 11 O pz
71 0.869813 3 C pz 139 0.843570 6 C pz
172 -0.834243 7 O pz 152 -0.828017 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094510D+00
MO Center= 4.3D-01, 3.6D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.462430 3 C s 40 -6.444289 2 C px
266 6.039529 11 O s 10 -5.754792 1 C s
70 -5.610461 3 C py 39 -5.558027 2 C s
169 -5.231179 7 O s 238 5.058960 10 C px
235 4.900535 10 C py 140 -4.865552 6 C s
Vector 140 Occ=0.000000D+00 E= 1.105569D+00
MO Center= 3.3D-01, -6.0D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.245692 6 C s 39 -5.962325 2 C s
235 4.215806 10 C py 266 3.366914 11 O s
169 -2.941454 7 O s 141 2.567139 6 C px
196 -2.376005 8 N py 41 2.278016 2 C py
140 -2.255475 6 C s 239 2.225048 10 C py
Vector 141 Occ=0.000000D+00 E= 1.109804D+00
MO Center= -8.8D-01, 1.4D-01, 2.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.251718 1 C pz 293 -1.533217 13 H s
303 1.480488 14 H s 100 1.434045 4 N pz
233 1.420084 10 C s 28 -1.344148 1 C dyz
41 1.071216 2 C py 17 -1.056244 1 C pz
235 0.921915 10 C py 240 0.913168 10 C pz
Vector 142 Occ=0.000000D+00 E= 1.116290D+00
MO Center= 6.3D-01, 2.7D-01, -8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.698137 10 C s 39 -7.679753 2 C s
235 4.402760 10 C py 41 4.162802 2 C py
40 -4.059988 2 C px 43 -3.806730 2 C s
10 -3.120254 1 C s 262 -3.129775 11 O s
165 2.585007 7 O s 198 -2.585633 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123120D+00
MO Center= -5.1D-02, 5.7D-01, 2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.660682 2 C s 69 1.667034 3 C px
70 1.583186 3 C py 68 -1.514224 3 C s
165 -1.420171 7 O s 262 1.397901 11 O s
13 -1.145260 1 C pz 40 1.118684 2 C px
97 -1.095499 4 N s 238 -1.006066 10 C px
Vector 144 Occ=0.000000D+00 E= 1.136201D+00
MO Center= 1.1D-01, -2.2D-01, 4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.323930 3 C s 43 6.705057 2 C s
39 -5.624659 2 C s 136 5.374515 6 C s
41 -5.288407 2 C py 235 -4.723069 10 C py
70 -4.547389 3 C py 14 -4.328077 1 C s
137 -4.107610 6 C px 99 4.079977 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140529D+00
MO Center= -2.9D-01, -9.9D-01, -5.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.673031 10 C s 136 8.721874 6 C s
194 -8.145892 8 N s 97 -7.708200 4 N s
266 -4.868998 11 O s 39 -4.435453 2 C s
137 -4.130538 6 C px 41 3.914822 2 C py
196 -3.820679 8 N py 69 3.478115 3 C px
Vector 146 Occ=0.000000D+00 E= 1.172025D+00
MO Center= 1.2D+00, 6.4D-02, -3.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.054774 2 C s 39 1.790082 2 C s
168 1.389609 7 O pz 240 -1.311917 10 C pz
41 1.275703 2 C py 197 1.263996 8 N pz
139 -1.181471 6 C pz 46 1.144516 2 C pz
169 -0.992727 7 O s 70 0.960133 3 C py
Vector 147 Occ=0.000000D+00 E= 1.180630D+00
MO Center= 1.1D+00, 4.5D-02, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.029245 2 C s 43 5.220045 2 C s
41 4.919292 2 C py 233 -4.435857 10 C s
194 4.322328 8 N s 69 4.129007 3 C px
73 3.574182 3 C px 169 -3.492401 7 O s
142 -3.364598 6 C py 102 3.252745 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189607D+00
MO Center= -7.1D-01, 3.0D-02, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.523699 1 C s 43 -16.975149 2 C s
136 -8.744542 6 C s 237 7.664487 10 C s
39 7.545844 2 C s 44 7.066095 2 C px
97 6.768307 4 N s 10 6.641517 1 C s
165 6.277315 7 O s 40 5.383094 2 C px
Vector 149 Occ=0.000000D+00 E= 1.190797D+00
MO Center= -9.4D-01, -8.0D-01, -4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.454491 1 C s 43 -9.946713 2 C s
39 4.720971 2 C s 237 4.664594 10 C s
136 -4.609191 6 C s 233 -4.609826 10 C s
44 4.386204 2 C px 10 4.200603 1 C s
97 3.775596 4 N s 194 3.525869 8 N s
Vector 150 Occ=0.000000D+00 E= 1.216063D+00
MO Center= -2.0D-01, 3.2D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.572143 2 C s 14 21.087851 1 C s
136 11.240358 6 C s 237 10.429452 10 C s
44 9.593792 2 C px 97 -8.425906 4 N s
194 -7.327305 8 N s 233 7.026493 10 C s
10 5.926119 1 C s 101 -5.347112 4 N s
Vector 151 Occ=0.000000D+00 E= 1.230020D+00
MO Center= -1.2D+00, -3.3D-01, 4.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.897315 2 C s 233 14.007980 10 C s
14 -12.852480 1 C s 10 -9.184318 1 C s
44 -7.312738 2 C px 41 6.829869 2 C py
235 6.792025 10 C py 237 -6.720522 10 C s
40 -5.422785 2 C px 238 5.126803 10 C px
Vector 152 Occ=0.000000D+00 E= 1.233878D+00
MO Center= -9.2D-01, 8.4D-02, 5.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.905883 2 C s 233 -6.382020 10 C s
43 5.228477 2 C s 14 -4.523106 1 C s
136 -3.951338 6 C s 68 -3.093364 3 C s
97 3.105320 4 N s 235 -2.799553 10 C py
237 -2.315019 10 C s 44 -2.263033 2 C px
Vector 153 Occ=0.000000D+00 E= 1.238888D+00
MO Center= -4.1D-01, 1.1D-01, 9.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.093082 2 C s 39 18.715698 2 C s
14 -16.408518 1 C s 233 -14.800428 10 C s
136 -12.384650 6 C s 97 8.944463 4 N s
44 -8.585850 2 C px 237 -8.378291 10 C s
68 -6.396686 3 C s 70 6.393849 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256026D+00
MO Center= -7.0D-01, 2.0D-01, 3.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -9.976493 10 C s 39 9.516547 2 C s
43 -7.321586 2 C s 14 6.101457 1 C s
68 -5.679728 3 C s 41 -5.205615 2 C py
235 -4.406972 10 C py 44 4.048123 2 C px
97 -3.548339 4 N s 64 3.399207 3 C s
Vector 155 Occ=0.000000D+00 E= 1.275474D+00
MO Center= -5.5D-01, 7.0D-01, 9.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.807092 3 C s 39 -11.623849 2 C s
194 -10.583841 8 N s 70 -10.260427 3 C py
40 -9.744333 2 C px 97 -9.365019 4 N s
41 -9.295388 2 C py 101 -9.038724 4 N s
234 6.721401 10 C px 98 6.668016 4 N px
Vector 156 Occ=0.000000D+00 E= 1.280476D+00
MO Center= -7.4D-01, -1.1D-01, 7.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.242443 2 C s 68 -7.226219 3 C s
136 -6.880741 6 C s 43 6.738449 2 C s
262 -6.063419 11 O s 233 5.925353 10 C s
238 5.713409 10 C px 140 -5.571051 6 C s
69 5.495096 3 C px 98 5.150582 4 N px
Vector 157 Occ=0.000000D+00 E= 1.303685D+00
MO Center= -1.0D+00, -6.1D-02, 6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.550001 3 C s 13 -2.139333 1 C pz
97 -1.961786 4 N s 194 -1.839643 8 N s
55 -1.580776 2 C dxz 14 1.377669 1 C s
234 1.350980 10 C px 57 1.303258 2 C dyz
101 -1.267768 4 N s 304 -1.159787 14 H s
Vector 158 Occ=0.000000D+00 E= 1.313171D+00
MO Center= -7.2D-01, -2.1D-01, 5.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.692649 2 C s 136 -10.043289 6 C s
233 9.253309 10 C s 194 7.363255 8 N s
68 -5.441168 3 C s 196 5.092365 8 N py
235 -4.857330 10 C py 262 -4.391712 11 O s
43 3.715827 2 C s 70 3.683911 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340955D+00
MO Center= -5.5D-01, 3.8D-01, 3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.577721 10 C s 43 10.987455 2 C s
68 -8.282395 3 C s 41 7.343330 2 C py
136 -6.047127 6 C s 165 5.477068 7 O s
14 -5.227593 1 C s 103 -4.678553 4 N py
69 4.377976 3 C px 44 -4.341037 2 C px
Vector 160 Occ=0.000000D+00 E= 1.351553D+00
MO Center= 1.2D-01, 1.4D-01, -2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.016256 2 C s 138 -5.459979 6 C py
69 4.848635 3 C px 99 -4.681974 4 N py
41 4.658039 2 C py 137 4.403274 6 C px
199 -4.284853 8 N px 233 -4.233108 10 C s
98 4.194440 4 N px 10 -3.808074 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373168D+00
MO Center= -2.6D-01, -5.4D-02, 2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.059751 2 C s 28 2.214629 1 C dyz
212 -1.218950 8 N dyz 26 -1.193758 1 C dxz
195 -1.178375 8 N px 138 -1.142682 6 C py
234 -1.065506 10 C px 46 -1.007115 2 C pz
233 -0.965403 10 C s 235 -0.932371 10 C py
Vector 162 Occ=0.000000D+00 E= 1.379663D+00
MO Center= -2.9D-01, 5.6D-01, 1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.569407 6 C s 43 -8.947679 2 C s
262 7.912158 11 O s 233 6.947049 10 C s
235 6.756939 10 C py 68 -5.331918 3 C s
14 4.826892 1 C s 165 -4.568785 7 O s
40 -4.218382 2 C px 39 4.024816 2 C s
Vector 163 Occ=0.000000D+00 E= 1.396497D+00
MO Center= 3.6D-01, 9.5D-01, 9.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.839817 3 C s 233 -8.998626 10 C s
119 -6.104519 5 H s 102 5.400767 4 N px
195 -5.373237 8 N px 234 -4.052695 10 C px
199 -3.524409 8 N px 103 3.408055 4 N py
64 -3.310764 3 C s 138 -3.178040 6 C py
Vector 164 Occ=0.000000D+00 E= 1.411189D+00
MO Center= -4.6D-01, -3.2D-01, 8.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.955320 3 C s 39 7.558690 2 C s
136 7.545755 6 C s 43 -6.295112 2 C s
137 -4.880917 6 C px 262 -4.878837 11 O s
216 -4.666642 9 H s 235 -4.599623 10 C py
69 -3.916784 3 C px 14 3.780753 1 C s
Vector 165 Occ=0.000000D+00 E= 1.427317D+00
MO Center= -1.6D+00, -5.3D-02, 1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.444081 1 C pz 303 2.424510 14 H s
28 -2.406513 1 C dyz 293 -2.416466 13 H s
137 2.262212 6 C px 101 -1.826689 4 N s
304 1.828202 14 H s 165 -1.810968 7 O s
9 1.647498 1 C pz 294 -1.420063 13 H s
Vector 166 Occ=0.000000D+00 E= 1.446904D+00
MO Center= -5.9D-01, -1.2D-02, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.097189 2 C s 233 4.707877 10 C s
216 -4.552753 9 H s 14 -3.995404 1 C s
45 -3.785603 2 C py 198 3.547688 8 N s
68 3.408945 3 C s 195 3.376540 8 N px
40 3.148530 2 C px 136 -3.120224 6 C s
Vector 167 Occ=0.000000D+00 E= 1.454820D+00
MO Center= -3.3D-01, 2.4D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 11.993167 2 C px 136 11.289449 6 C s
39 9.188921 2 C s 97 8.902023 4 N s
68 -7.489880 3 C s 235 -7.418938 10 C py
70 7.196330 3 C py 194 6.267136 8 N s
266 -6.011277 11 O s 233 5.822480 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468257D+00
MO Center= -7.3D-01, 1.8D-02, 3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.582544 3 C s 136 8.782745 6 C s
101 -7.959375 4 N s 39 -6.330300 2 C s
10 5.375968 1 C s 97 -5.178934 4 N s
233 4.674677 10 C s 195 -3.922769 8 N px
41 -3.715631 2 C py 64 -3.611176 3 C s
Vector 169 Occ=0.000000D+00 E= 1.481213D+00
MO Center= -2.6D-01, 3.1D-01, 2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.150554 3 C s 57 -1.988088 2 C dyz
26 -1.890902 1 C dxz 28 1.782724 1 C dyz
84 -1.675005 3 C dxz 43 1.590835 2 C s
39 -1.540325 2 C s 86 -1.436209 3 C dyz
55 -1.405672 2 C dxz 113 -1.208359 4 N dxz
Vector 170 Occ=0.000000D+00 E= 1.485948D+00
MO Center= -6.3D-01, 8.1D-01, -9.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.528620 1 C s 43 -7.324193 2 C s
39 6.975426 2 C s 136 -6.745638 6 C s
10 6.448238 1 C s 68 -6.122166 3 C s
74 5.830005 3 C py 103 -5.644111 4 N py
70 5.194950 3 C py 119 4.805997 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492332D+00
MO Center= -3.7D-01, 7.6D-02, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.510250 1 C s 68 3.825647 3 C s
14 3.412309 1 C s 39 -3.194587 2 C s
233 3.184525 10 C s 43 -2.863840 2 C s
237 2.270084 10 C s 303 2.192908 14 H s
28 -2.052702 1 C dyz 6 -2.027977 1 C s
Vector 172 Occ=0.000000D+00 E= 1.510840D+00
MO Center= -9.6D-01, 1.9D-01, 7.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.916039 2 C s 68 -13.528441 3 C s
233 -11.896704 10 C s 10 -11.531217 1 C s
195 -5.552708 8 N px 40 5.483807 2 C px
6 4.100189 1 C s 70 4.111745 3 C py
29 3.877203 1 C dzz 24 3.427564 1 C dxx
Vector 173 Occ=0.000000D+00 E= 1.518953D+00
MO Center= 8.9D-02, 3.7D-02, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.407122 8 N s 233 -8.144966 10 C s
97 -5.571085 4 N s 194 4.901655 8 N s
101 -4.293901 4 N s 14 -4.049733 1 C s
10 -3.689280 1 C s 234 -3.400816 10 C px
237 -3.280097 10 C s 69 3.054809 3 C px
Vector 174 Occ=0.000000D+00 E= 1.525402D+00
MO Center= 1.2D-01, -8.2D-02, -2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.096151 2 C s 68 -10.873370 3 C s
198 -8.893141 8 N s 97 6.401992 4 N s
101 5.955263 4 N s 194 -5.926888 8 N s
40 5.496404 2 C px 138 -5.135175 6 C py
70 4.811197 3 C py 196 -3.543029 8 N py
Vector 175 Occ=0.000000D+00 E= 1.532779D+00
MO Center= 6.4D-01, 3.5D-01, -2.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.702034 6 C s 137 -12.180533 6 C px
165 11.075219 7 O s 97 -10.072680 4 N s
101 -8.675949 4 N s 194 -8.145518 8 N s
68 7.862367 3 C s 195 6.661729 8 N px
99 6.586366 4 N py 132 -5.778827 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565236D+00
MO Center= -1.8D-01, 4.1D-01, 2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.408390 4 N px 41 8.186799 2 C py
233 8.225290 10 C s 69 7.877419 3 C px
235 6.108446 10 C py 138 -5.347235 6 C py
14 -4.746081 1 C s 140 4.377182 6 C s
40 -4.059252 2 C px 99 -3.738189 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591461D+00
MO Center= -1.1D+00, 6.5D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.267255 8 N s 98 -6.153782 4 N px
234 -6.034809 10 C px 41 5.397486 2 C py
40 4.612849 2 C px 140 -4.394594 6 C s
195 -4.140896 8 N px 262 -3.976206 11 O s
165 -3.927787 7 O s 64 -3.820278 3 C s
Vector 178 Occ=0.000000D+00 E= 1.619027D+00
MO Center= -1.2D+00, 1.3D-01, 5.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.457997 10 C s 39 -6.663280 2 C s
40 -6.246594 2 C px 235 6.110272 10 C py
68 5.534457 3 C s 10 -5.392186 1 C s
14 5.228831 1 C s 262 5.047473 11 O s
119 3.174691 5 H s 229 -3.111521 10 C s
Vector 179 Occ=0.000000D+00 E= 1.619206D+00
MO Center= -4.3D-01, 5.0D-01, 7.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.600899 2 C s 26 -2.755886 1 C dxz
55 -2.721402 2 C dxz 68 -2.589381 3 C s
86 -1.913173 3 C dyz 233 -1.909265 10 C s
194 1.862704 8 N s 235 -1.736880 10 C py
40 1.637749 2 C px 293 -1.483575 13 H s
Vector 180 Occ=0.000000D+00 E= 1.636773D+00
MO Center= -1.1D+00, -2.3D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.378349 2 C s 233 -16.250026 10 C s
68 -15.578473 3 C s 235 -12.841312 10 C py
40 12.467213 2 C px 262 -11.575811 11 O s
194 10.512268 8 N s 198 7.911744 8 N s
234 -7.292933 10 C px 196 6.475067 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675601D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.324752 1 C s 43 -12.315788 2 C s
237 7.433850 10 C s 99 6.548929 4 N py
140 -6.063110 6 C s 137 -5.941000 6 C px
44 4.846752 2 C px 196 -4.052263 8 N py
136 4.030635 6 C s 6 3.736019 1 C s
Vector 182 Occ=0.000000D+00 E= 1.738553D+00
MO Center= 1.2D+00, 3.5D-01, -8.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.203170 6 C s 194 -7.094064 8 N s
137 -6.705882 6 C px 97 -6.452800 4 N s
68 5.863489 3 C s 99 5.518343 4 N py
140 4.895587 6 C s 196 -4.539216 8 N py
14 -4.218250 1 C s 165 4.105376 7 O s
Vector 183 Occ=0.000000D+00 E= 1.774591D+00
MO Center= 4.8D-01, -7.2D-01, -2.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.357178 2 C s 194 2.081885 8 N s
233 -1.922415 10 C s 235 -1.413001 10 C py
10 -1.405081 1 C s 249 1.288975 10 C dxz
154 -1.251795 6 C dyz 196 1.216685 8 N py
278 -1.148133 11 O dxz 183 1.082080 7 O dyz
Vector 184 Occ=0.000000D+00 E= 1.781861D+00
MO Center= -3.0D-01, -7.9D-01, 1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -6.131324 10 C s 10 6.033293 1 C s
195 -4.781048 8 N px 137 4.431940 6 C px
41 -4.240781 2 C py 39 -4.143700 2 C s
196 4.069503 8 N py 215 3.838037 9 H s
136 -3.647518 6 C s 194 3.593386 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786710D+00
MO Center= 1.7D-01, -1.3D-01, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.369577 2 C s 233 -7.034483 10 C s
196 5.992218 8 N py 235 -5.320343 10 C py
98 4.807393 4 N px 64 4.189591 3 C s
215 3.884957 9 H s 10 -3.781577 1 C s
85 3.672863 3 C dyy 216 3.386054 9 H s
Vector 186 Occ=0.000000D+00 E= 1.834891D+00
MO Center= 3.5D-01, -1.2D-01, -2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.663916 10 C px 41 -5.866207 2 C py
195 5.869419 8 N px 138 5.747154 6 C py
14 -5.605718 1 C s 43 5.570682 2 C s
196 4.656309 8 N py 233 -3.890576 10 C s
69 -3.796449 3 C px 235 -3.810223 10 C py
Vector 187 Occ=0.000000D+00 E= 1.851735D+00
MO Center= 3.8D-01, -3.5D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.213866 8 N s 97 -5.594736 4 N s
43 -3.982583 2 C s 14 3.359086 1 C s
233 -3.046112 10 C s 41 -2.512631 2 C py
216 -2.354443 9 H s 200 -2.183418 8 N py
190 -2.088482 8 N s 213 -2.051333 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.927890D+00
MO Center= -6.9D-01, 7.0D-01, 6.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.718522 1 C s 194 6.713375 8 N s
97 -4.805572 4 N s 41 4.720273 2 C py
14 4.506327 1 C s 56 3.870018 2 C dyy
82 -3.740571 3 C dxx 69 3.588844 3 C px
43 -3.241147 2 C s 6 -3.109274 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985593D+00
MO Center= 7.8D-01, -2.5D-01, -5.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.140290 6 C dyz 249 1.933012 10 C dxz
57 -1.724429 2 C dyz 210 1.660126 8 N dxz
113 -1.421261 4 N dxz 84 -1.300269 3 C dxz
97 1.150518 4 N s 194 1.101072 8 N s
183 -1.083615 7 O dyz 212 0.880133 8 N dyz
Vector 190 Occ=0.000000D+00 E= 2.009965D+00
MO Center= 8.0D-01, 6.0D-01, -3.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.122210 4 N s 194 9.707714 8 N s
68 -7.761929 3 C s 39 7.095774 2 C s
233 -7.088530 10 C s 136 -5.324669 6 C s
14 4.856052 1 C s 137 4.641719 6 C px
101 -4.194997 4 N s 93 -3.996876 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038963D+00
MO Center= 3.1D-01, 4.2D-01, -7.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.916320 8 N s 14 9.458496 1 C s
43 -8.834451 2 C s 97 -6.561877 4 N s
198 -4.868121 8 N s 237 4.532280 10 C s
85 3.335793 3 C dyy 44 3.268443 2 C px
41 -3.071810 2 C py 101 2.841716 4 N s
Vector 192 Occ=0.000000D+00 E= 2.064058D+00
MO Center= 3.6D-01, -7.3D-02, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 21.495513 8 N s 97 14.809450 4 N s
68 -12.528055 3 C s 40 8.951888 2 C px
136 -8.946928 6 C s 39 8.801742 2 C s
137 6.611239 6 C px 70 5.762612 3 C py
233 -5.773149 10 C s 98 -5.366858 4 N px
Vector 193 Occ=0.000000D+00 E= 2.090941D+00
MO Center= 1.3D+00, -1.3D-01, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.515415 8 N s 68 -5.126869 3 C s
97 5.112908 4 N s 40 3.605447 2 C px
136 -3.569681 6 C s 39 3.499582 2 C s
137 2.550514 6 C px 70 2.432672 3 C py
233 -2.376719 10 C s 235 -2.348419 10 C py
Vector 194 Occ=0.000000D+00 E= 2.128285D+00
MO Center= -1.4D-01, -1.0D+00, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.092057 8 N s 68 -4.168429 3 C s
97 3.681928 4 N s 39 2.870878 2 C s
136 -2.717633 6 C s 251 -2.540762 10 C dyz
137 2.277141 6 C px 40 2.211506 2 C px
70 1.847708 3 C py 280 -1.723413 11 O dyz
Vector 195 Occ=0.000000D+00 E= 2.133238D+00
MO Center= 1.8D-01, 8.2D-01, 3.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.924947 4 N s 198 6.676343 8 N s
97 6.549487 4 N s 233 -6.235393 10 C s
68 5.524456 3 C s 83 5.358551 3 C dxy
313 4.586061 15 H s 118 -3.627996 5 H s
112 3.601486 4 N dxy 85 -3.301899 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285171D+00
MO Center= 9.4D-01, 1.1D-01, -5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.597175 2 C s 118 5.410103 5 H s
215 5.323923 9 H s 136 -5.289000 6 C s
137 4.221904 6 C px 14 -4.037983 1 C s
194 4.021964 8 N s 211 -4.013063 8 N dyy
101 3.965691 4 N s 150 3.821721 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.327587D+00
MO Center= -5.2D-02, -5.7D-01, 1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.327371 9 H s 248 6.010344 10 C dxy
209 4.158327 8 N dxy 137 3.955228 6 C px
53 -3.719942 2 C dxx 165 -3.576686 7 O s
195 -3.520974 8 N px 56 3.178505 2 C dyy
198 2.671233 8 N s 250 2.624727 10 C dyy
Vector 198 Occ=0.000000D+00 E= 2.354589D+00
MO Center= 6.2D-01, -2.9D-04, -3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.629913 8 N s 233 -4.995795 10 C s
118 -4.805569 5 H s 190 -4.351570 8 N s
208 -3.847417 8 N dxx 313 3.691860 15 H s
211 -3.502988 8 N dyy 40 3.184050 2 C px
83 3.099098 3 C dxy 85 -2.915407 3 C dyy
Vector 199 Occ=0.000000D+00 E= 2.407831D+00
MO Center= 4.8D-01, 3.7D-01, -2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.042864 3 C s 118 3.831882 5 H s
111 -3.668306 4 N dxx 85 3.508414 3 C dyy
68 -3.340844 3 C s 39 3.097805 2 C s
93 -2.924987 4 N s 153 2.920809 6 C dyy
114 -2.861742 4 N dyy 53 -2.752381 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552935D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.343760 13 H s 303 -2.296283 14 H s
13 -1.484208 1 C pz 17 1.201529 1 C pz
292 -0.938573 13 H s 302 0.934411 14 H s
305 0.930749 14 H s 295 -0.899420 13 H s
9 -0.693640 1 C pz 67 0.614543 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597803D+00
MO Center= 5.2D-01, -5.7D-01, -5.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.909253 2 C s 165 5.749807 7 O s
43 -4.969761 2 C s 14 4.682600 1 C s
262 -3.863979 11 O s 68 -3.252090 3 C s
250 3.142516 10 C dyy 166 -2.993578 7 O px
151 2.912066 6 C dxy 194 2.919569 8 N s
Vector 202 Occ=0.000000D+00 E= 2.614867D+00
MO Center= 2.7D-01, -7.8D-01, -2.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.450552 11 O s 264 3.759572 11 O py
235 3.609093 10 C py 151 -3.127025 6 C dxy
43 -2.599040 2 C s 248 -2.535167 10 C dxy
247 -2.475559 10 C dxx 229 -2.419009 10 C s
101 2.253623 4 N s 233 -2.196015 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638428D+00
MO Center= 7.0D-01, -4.4D-01, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.264272 11 O s 165 -6.255586 7 O s
235 6.004290 10 C py 194 -4.122363 8 N s
137 3.889205 6 C px 40 -3.487301 2 C px
264 3.337039 11 O py 39 -3.295947 2 C s
43 -3.158600 2 C s 151 3.020411 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.712540D+00
MO Center= 1.1D+00, -3.4D-01, -4.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.155600 7 O s 14 -7.553515 1 C s
43 6.182106 2 C s 262 4.647088 11 O s
166 -4.441429 7 O px 132 -4.302437 6 C s
137 -4.203808 6 C px 194 -3.600651 8 N s
237 -3.542056 10 C s 44 -3.497345 2 C px
Vector 205 Occ=0.000000D+00 E= 2.736647D+00
MO Center= -1.6D-01, 4.7D-02, -8.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.165525 7 O s 194 -2.129141 8 N s
262 2.034798 11 O s 137 -1.647808 6 C px
14 -1.618899 1 C s 132 -1.422116 6 C s
166 -1.318694 7 O px 46 -1.103857 2 C pz
153 -1.066349 6 C dyy 208 1.027984 8 N dxx
Vector 206 Occ=0.000000D+00 E= 2.778317D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.588620 11 O s 194 4.459222 8 N s
283 -4.295566 12 H s 39 -3.637614 2 C s
165 -3.443657 7 O s 97 3.318902 4 N s
12 2.809103 1 C py 137 2.791545 6 C px
233 -2.738596 10 C s 238 2.664511 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832647D+00
MO Center= 1.9D-01, 7.3D-01, -9.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283613 6 C pz 293 -1.240820 13 H s
67 1.171520 3 C pz 303 1.174943 14 H s
13 0.931750 1 C pz 131 0.843734 6 C pz
63 -0.826851 3 C pz 139 0.622346 6 C pz
181 -0.561850 7 O dxz 113 0.523863 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.910042D+00
MO Center= -5.0D-01, -5.5D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592672 10 C pz 293 1.321847 13 H s
303 -1.256246 14 H s 13 -1.148505 1 C pz
228 -1.035569 10 C pz 236 -0.814630 10 C pz
135 -0.794334 6 C pz 42 0.675334 2 C pz
57 0.623594 2 C dyz 280 -0.593744 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948158D+00
MO Center= -4.4D-01, 5.2D-01, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.436471 2 C pz 86 0.958561 3 C dyz
34 -0.932946 2 C pz 67 -0.873738 3 C pz
135 -0.816316 6 C pz 63 0.584897 3 C pz
139 0.581089 6 C pz 251 -0.574440 10 C dyz
303 0.567430 14 H s 42 -0.539421 2 C pz
Vector 210 Occ=0.000000D+00 E= 2.965497D+00
MO Center= -7.6D-01, 6.0D-01, 4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.543129 1 C s 43 -4.558795 2 C s
313 -3.764520 15 H s 140 -3.542487 6 C s
97 3.092367 4 N s 165 -2.888794 7 O s
198 -2.899804 8 N s 70 2.844967 3 C py
266 2.850984 11 O s 136 -2.772188 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032244D+00
MO Center= 3.2D-01, 4.1D-02, -7.2D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.919618 8 N s 215 3.757890 9 H s
118 -3.482467 5 H s 196 3.137542 8 N py
68 -2.990388 3 C s 266 -2.435415 11 O s
99 2.410396 4 N py 97 2.358900 4 N s
101 -2.265527 4 N s 283 -2.227505 12 H s
Vector 212 Occ=0.000000D+00 E= 3.073301D+00
MO Center= -1.1D-01, 8.1D-01, 2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.028681 2 C s 68 -8.674939 3 C s
70 5.312873 3 C py 40 5.035961 2 C px
101 4.737589 4 N s 262 -4.638861 11 O s
97 4.454836 4 N s 99 -4.395346 4 N py
14 -4.275997 1 C s 233 -4.119627 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108121D+00
MO Center= -6.9D-01, -2.4D-01, 4.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.367665 12 H s 198 2.940920 8 N s
215 2.940724 9 H s 6 -2.889246 1 C s
196 2.868760 8 N py 10 -2.786239 1 C s
165 2.724696 7 O s 303 2.557341 14 H s
293 2.415669 13 H s 68 2.369466 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131778D+00
MO Center= -1.5D+00, 1.3D-01, 9.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -1.526003 14 H s 293 1.450826 13 H s
13 -1.029799 1 C pz 28 1.007452 1 C dyz
22 -0.721240 1 C dyz 80 0.723240 3 C dyz
243 -0.721137 10 C dxz 9 -0.579958 1 C pz
194 -0.581929 8 N s 39 -0.575635 2 C s
Vector 215 Occ=0.000000D+00 E= 3.171927D+00
MO Center= -1.3D+00, 3.8D-01, 9.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.689516 13 H s 26 1.415613 1 C dxz
39 1.041945 2 C s 13 -1.023955 1 C pz
303 -0.959377 14 H s 20 -0.892085 1 C dxz
28 0.870844 1 C dyz 80 -0.830027 3 C dyz
9 -0.688518 1 C pz 165 0.682129 7 O s
Vector 216 Occ=0.000000D+00 E= 3.194336D+00
MO Center= 2.2D-01, 1.9D-01, -9.2D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.556128 7 O s 68 5.106174 3 C s
97 -4.076051 4 N s 233 3.956839 10 C s
101 -2.912975 4 N s 64 -2.746790 3 C s
40 -2.721290 2 C px 14 2.663262 1 C s
99 2.529467 4 N py 82 -2.421212 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.198931D+00
MO Center= -1.3D+00, 2.9D-01, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.591277 1 C s 68 2.331529 3 C s
64 -2.267606 3 C s 165 -2.017024 7 O s
10 1.985952 1 C s 262 1.873200 11 O s
85 -1.863663 3 C dyy 43 -1.826571 2 C s
233 1.701976 10 C s 6 -1.647679 1 C s
Vector 218 Occ=0.000000D+00 E= 3.228927D+00
MO Center= -1.3D-01, 2.8D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.038039 7 O s 43 1.486151 2 C s
39 1.368350 2 C s 137 -1.174908 6 C px
194 -1.076858 8 N s 68 -0.974662 3 C s
148 -0.950479 6 C dyz 70 0.860075 3 C py
10 -0.844959 1 C s 169 -0.846413 7 O s
Vector 219 Occ=0.000000D+00 E= 3.238686D+00
MO Center= 8.2D-01, 2.3D-01, -5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.339103 7 O s 43 4.610792 2 C s
137 -3.747484 6 C px 68 -3.575126 3 C s
194 -2.974993 8 N s 140 -2.531311 6 C s
238 2.536806 10 C px 39 2.508993 2 C s
179 -2.133758 7 O dxx 14 -2.071812 1 C s
Vector 220 Occ=0.000000D+00 E= 3.255002D+00
MO Center= -7.7D-01, -1.3D-01, 4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.866641 11 O s 43 -3.440111 2 C s
14 3.315191 1 C s 68 2.761279 3 C s
194 -2.699039 8 N s 136 2.663979 6 C s
235 2.490684 10 C py 196 -2.374007 8 N py
266 -1.982674 11 O s 41 -1.928451 2 C py
Vector 221 Occ=0.000000D+00 E= 3.291633D+00
MO Center= 8.5D-01, 3.2D-01, -5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.462997 6 C dyz 154 -1.239461 6 C dyz
262 0.882384 11 O s 165 -0.757342 7 O s
233 -0.637561 10 C s 51 -0.584091 2 C dyz
146 -0.586187 6 C dxz 43 -0.567009 2 C s
84 -0.502817 3 C dxz 78 0.490681 3 C dxz
Vector 222 Occ=0.000000D+00 E= 3.311630D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.878810 11 O s 68 -4.147921 3 C s
43 3.846406 2 C s 14 -3.349036 1 C s
101 3.014528 4 N s 40 2.559214 2 C px
233 -2.471922 10 C s 10 2.209889 1 C s
266 -2.006474 11 O s 70 1.857630 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324927D+00
MO Center= -4.5D-01, 7.9D-01, 4.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.490972 2 C s 313 -3.519090 15 H s
136 -3.362069 6 C s 97 3.298728 4 N s
85 2.539671 3 C dyy 233 -2.522440 10 C s
53 -2.469715 2 C dxx 165 2.192408 7 O s
69 -2.178404 3 C px 10 -2.154110 1 C s
Vector 224 Occ=0.000000D+00 E= 3.340126D+00
MO Center= -1.4D+00, -3.1D-01, 8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.647345 11 O s 40 -6.921183 2 C px
39 -5.457065 2 C s 235 5.377385 10 C py
10 -5.264121 1 C s 165 -3.891611 7 O s
14 -2.830786 1 C s 293 2.406645 13 H s
303 2.355008 14 H s 194 -2.247524 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364951D+00
MO Center= 6.7D-01, 4.5D-01, -4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.531332 6 C dxz 262 1.156376 11 O s
152 -1.072670 6 C dxz 78 0.858576 3 C dxz
39 -0.830503 2 C s 165 -0.679899 7 O s
235 0.678509 10 C py 40 -0.547430 2 C px
68 0.497244 3 C s 9 -0.449455 1 C pz
Vector 226 Occ=0.000000D+00 E= 3.375310D+00
MO Center= -6.1D-01, -2.8D-01, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.598937 10 C dyz 251 -1.056881 10 C dyz
84 0.777046 3 C dxz 78 -0.747883 3 C dxz
26 0.473177 1 C dxz 28 -0.399138 1 C dyz
80 0.381112 3 C dyz 46 -0.373326 2 C pz
233 -0.372681 10 C s 146 0.355104 6 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404995D+00
MO Center= -3.8D-01, -2.6D-01, 2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.684835 10 C dxz 243 1.566967 10 C dxz
68 -1.028836 3 C s 42 -0.911994 2 C pz
80 0.907191 3 C dyz 40 0.860483 2 C px
39 0.760453 2 C s 97 0.723584 4 N s
154 0.642058 6 C dyz 262 -0.606676 11 O s
Vector 228 Occ=0.000000D+00 E= 3.430818D+00
MO Center= -9.7D-01, 5.5D-01, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.633826 4 N px 39 3.794676 2 C s
69 3.499909 3 C px 97 -3.164487 4 N s
234 -2.393014 10 C px 138 -2.329927 6 C py
195 -2.275589 8 N px 313 -1.805098 15 H s
64 1.719630 3 C s 41 1.685731 2 C py
Vector 229 Occ=0.000000D+00 E= 3.434016D+00
MO Center= 4.0D-02, -4.1D-01, -3.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.048829 10 C s 10 -6.134993 1 C s
40 -6.144139 2 C px 235 4.978307 10 C py
41 4.429259 2 C py 69 3.630268 3 C px
43 3.430682 2 C s 14 -3.267435 1 C s
39 -2.752488 2 C s 237 -2.541895 10 C s
Vector 230 Occ=0.000000D+00 E= 3.473604D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.895790 3 C s 10 -7.745850 1 C s
40 -6.073799 2 C px 43 5.944276 2 C s
14 -5.009838 1 C s 41 -4.089970 2 C py
11 -3.865399 1 C px 70 -3.511465 3 C py
44 -3.270256 2 C px 237 -3.071750 10 C s
Vector 231 Occ=0.000000D+00 E= 3.494524D+00
MO Center= -1.9D+00, 6.0D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.655095 1 C dxz 9 -1.364046 1 C pz
68 1.096635 3 C s 42 -0.954420 2 C pz
303 -0.916722 14 H s 22 0.912114 1 C dyz
20 -0.872538 1 C dxz 233 -0.825084 10 C s
41 -0.783639 2 C py 28 -0.684047 1 C dyz
Vector 232 Occ=0.000000D+00 E= 3.557905D+00
MO Center= -7.3D-02, 2.8D-02, 9.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.186629 2 C px 97 4.158838 4 N s
39 3.786331 2 C s 43 3.576422 2 C s
70 3.191558 3 C py 198 -3.061225 8 N s
10 2.984816 1 C s 138 -2.775350 6 C py
151 2.492444 6 C dxy 99 -2.465281 4 N py
Vector 233 Occ=0.000000D+00 E= 3.559412D+00
MO Center= -1.8D+00, 3.6D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.494677 13 H s 13 2.414713 1 C pz
9 2.328339 1 C pz 303 2.306598 14 H s
28 -2.255383 1 C dyz 55 1.443358 2 C dxz
136 -0.908038 6 C s 5 -0.900046 1 C pz
84 -0.795710 3 C dxz 294 -0.724316 13 H s
Vector 234 Occ=0.000000D+00 E= 3.564503D+00
MO Center= 3.1D-02, 6.9D-01, 2.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.354904 6 C s 233 3.342071 10 C s
68 2.599982 3 C s 138 2.110793 6 C py
101 -1.896413 4 N s 151 -1.784882 6 C dxy
99 1.709792 4 N py 10 -1.641579 1 C s
229 -1.638085 10 C s 165 -1.620567 7 O s
Vector 235 Occ=0.000000D+00 E= 3.591654D+00
MO Center= -1.5D-01, 6.9D-02, 6.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.569527 10 C s 235 6.658061 10 C py
41 6.258542 2 C py 262 5.191297 11 O s
40 -4.760011 2 C px 10 -3.740548 1 C s
136 3.557529 6 C s 43 -3.454029 2 C s
196 -3.418677 8 N py 165 -3.260107 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615073D+00
MO Center= -1.2D+00, 2.3D-01, 7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.231415 14 H s 293 -2.057336 13 H s
9 1.980705 1 C pz 28 -1.549480 1 C dyz
55 -1.500726 2 C dxz 26 -1.478322 1 C dxz
49 1.370306 2 C dxz 13 1.277953 1 C pz
311 0.794016 14 H pz 5 -0.752035 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.621669D+00
MO Center= -1.3D+00, 1.1D-02, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.860382 1 C s 43 -5.503918 2 C s
10 4.723897 1 C s 39 -3.802534 2 C s
194 3.560730 8 N s 11 2.774691 1 C px
40 2.697373 2 C px 234 -2.705758 10 C px
237 2.611579 10 C s 262 -2.548872 11 O s
Vector 238 Occ=0.000000D+00 E= 3.636193D+00
MO Center= 2.4D-01, 8.2D-01, -3.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.500226 2 C dyz 233 1.300603 10 C s
28 -1.151792 1 C dyz 235 1.146870 10 C py
51 -1.073234 2 C dyz 262 1.003283 11 O s
41 0.962198 2 C py 198 -0.833014 8 N s
303 0.798665 14 H s 40 -0.794563 2 C px
Vector 239 Occ=0.000000D+00 E= 3.675296D+00
MO Center= -1.1D-01, 2.2D-01, 9.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.802798 2 C s 68 -5.793799 3 C s
233 5.818252 10 C s 39 5.157144 2 C s
136 -4.237057 6 C s 14 -4.010639 1 C s
41 3.806778 2 C py 195 3.190623 8 N px
70 3.144466 3 C py 194 3.025149 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697938D+00
MO Center= -1.0D-01, -3.7D-02, 1.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.832331 2 C dyz 28 -1.290330 1 C dyz
51 -1.143000 2 C dyz 84 0.851080 3 C dxz
251 0.682483 10 C dyz 293 -0.681435 13 H s
86 0.640190 3 C dyz 249 -0.632464 10 C dxz
193 -0.616198 8 N pz 303 0.602450 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710629D+00
MO Center= 9.7D-04, 2.3D-01, 7.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.889084 6 C s 97 -5.608553 4 N s
99 4.669631 4 N py 101 -3.720863 4 N s
137 -3.631936 6 C px 262 -3.435274 11 O s
68 3.038651 3 C s 313 3.014267 15 H s
64 -2.525290 3 C s 118 -2.489096 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752210D+00
MO Center= 2.2D-01, 3.4D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.608774 6 C s 97 -3.897386 4 N s
196 -3.881021 8 N py 198 -3.450692 8 N s
137 -2.995555 6 C px 215 -2.950842 9 H s
194 -2.583885 8 N s 248 2.571134 10 C dxy
283 -1.981745 12 H s 165 1.885509 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770645D+00
MO Center= -1.1D+00, 5.5D-01, 9.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.470734 2 C s 165 4.676229 7 O s
40 4.267784 2 C px 14 -3.875329 1 C s
39 3.679672 2 C s 194 -3.275841 8 N s
137 -3.153093 6 C px 313 -3.166401 15 H s
98 2.834136 4 N px 70 2.656543 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801181D+00
MO Center= -2.4D+00, 2.8D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.908748 2 C dxz 288 0.714340 12 H pz
26 0.580557 1 C dxz 165 -0.569100 7 O s
307 0.545222 14 H py 297 -0.505237 13 H py
291 -0.493291 12 H pz 137 0.476316 6 C px
310 -0.474967 14 H py 194 0.462394 8 N s
Vector 245 Occ=0.000000D+00 E= 3.809495D+00
MO Center= -4.8D-01, 4.4D-01, 4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.186671 2 C s 68 -6.918032 3 C s
233 -4.406087 10 C s 195 -3.560262 8 N px
40 3.096446 2 C px 235 -2.905624 10 C py
194 2.846496 8 N s 70 2.647614 3 C py
97 2.307494 4 N s 98 -2.205883 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811807D+00
MO Center= -5.5D-01, 2.6D-01, 3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.772740 2 C dxz 39 -1.302575 2 C s
68 1.071349 3 C s 26 1.018699 1 C dxz
49 -0.890529 2 C dxz 86 0.880654 3 C dyz
251 -0.812471 10 C dyz 96 0.617575 4 N pz
193 0.573864 8 N pz 92 -0.494855 4 N pz
Vector 247 Occ=0.000000D+00 E= 3.841115D+00
MO Center= -8.7D-01, 8.1D-03, 7.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.738304 10 C s 198 -3.791855 8 N s
54 -3.747764 2 C dxy 194 -3.432880 8 N s
234 3.439372 10 C px 41 -3.340771 2 C py
40 -3.163271 2 C px 64 3.130052 3 C s
39 -2.795859 2 C s 195 2.790793 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908006D+00
MO Center= 2.2D-01, -2.7D-01, -1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.846343 8 N s 97 7.323711 4 N s
40 7.065266 2 C px 233 -6.928249 10 C s
235 -6.697806 10 C py 39 6.345901 2 C s
262 -5.655198 11 O s 10 5.445055 1 C s
137 5.412866 6 C px 14 5.026831 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925559D+00
MO Center= -1.5D+00, 1.3D+00, 9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.908922 15 H pz 321 -0.779035 15 H pz
80 -0.666046 3 C dyz 86 0.620386 3 C dyz
26 0.567809 1 C dxz 306 -0.438839 14 H px
9 -0.434749 1 C pz 296 0.428238 13 H px
20 -0.401389 1 C dxz 71 0.361582 3 C pz
Vector 250 Occ=0.000000D+00 E= 3.942160D+00
MO Center= -7.2D-01, 2.2D-01, 8.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.633581 6 C s 68 3.442082 3 C s
101 -2.708854 4 N s 165 -2.583615 7 O s
82 -2.393411 3 C dxx 56 2.379442 2 C dyy
234 2.291881 10 C px 153 -2.131081 6 C dyy
43 2.027810 2 C s 53 -1.947873 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.965411D+00
MO Center= -3.6D-01, 1.2D-01, -8.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.953206 2 C s 233 -3.467156 10 C s
68 -3.235610 3 C s 97 3.242406 4 N s
198 2.892894 8 N s 136 -2.785751 6 C s
194 2.205439 8 N s 98 -2.175171 4 N px
140 -1.864451 6 C s 83 -1.697538 3 C dxy
Vector 252 Occ=0.000000D+00 E= 3.981101D+00
MO Center= -1.1D+00, 5.2D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -1.867843 10 C s 39 1.734656 2 C s
198 1.246627 8 N s 194 1.202293 8 N s
97 1.112505 4 N s 136 -1.096818 6 C s
68 -1.090180 3 C s 196 0.729172 8 N py
40 0.712247 2 C px 55 -0.704857 2 C dxz
Vector 253 Occ=0.000000D+00 E= 4.000215D+00
MO Center= -4.1D-01, 5.0D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.076320 2 C s 233 -1.766391 10 C s
14 -1.275279 1 C s 43 0.917450 2 C s
57 0.832200 2 C dyz 86 0.792806 3 C dyz
40 0.775847 2 C px 100 0.766416 4 N pz
194 0.738426 8 N s 28 -0.676562 1 C dyz
Vector 254 Occ=0.000000D+00 E= 4.008849D+00
MO Center= -1.3D+00, 4.4D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.259229 2 C s 14 -2.011410 1 C s
136 1.946039 6 C s 40 1.493188 2 C px
198 -1.457040 8 N s 11 1.445469 1 C px
53 -1.410669 2 C dxx 215 -1.212569 9 H s
7 1.200710 1 C px 119 -1.089652 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026619D+00
MO Center= -2.5D-01, 7.4D-01, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.081124 10 C s 39 2.819146 2 C s
83 2.819042 3 C dxy 248 -2.696673 10 C dxy
53 2.656590 2 C dxx 56 -2.401992 2 C dyy
6 -2.158235 1 C s 313 2.053439 15 H s
101 1.866168 4 N s 165 1.846163 7 O s
Vector 256 Occ=0.000000D+00 E= 4.067648D+00
MO Center= 6.3D-01, 1.5D-01, -3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.150322 8 N pz 100 1.089488 4 N pz
68 0.980549 3 C s 136 0.974496 6 C s
194 -0.899112 8 N s 233 0.895110 10 C s
193 -0.833134 8 N pz 198 -0.810316 8 N s
97 -0.799933 4 N s 96 -0.732669 4 N pz
Vector 257 Occ=0.000000D+00 E= 4.097096D+00
MO Center= -1.9D-01, -9.1D-02, 2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.004049 2 C s 14 3.796742 1 C s
68 -3.314227 3 C s 195 3.071247 8 N px
39 3.011014 2 C s 83 2.386996 3 C dxy
313 2.074947 15 H s 237 2.032304 10 C s
138 1.975998 6 C py 142 1.808062 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109921D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004604 1 C pz 28 0.958065 1 C dyz
288 0.902542 12 H pz 291 -0.906090 12 H pz
9 -0.597251 1 C pz 22 -0.593607 1 C dyz
42 -0.592800 2 C pz 20 0.519182 1 C dxz
26 -0.521705 1 C dxz 100 -0.465494 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136374D+00
MO Center= -2.5D-01, 1.3D-01, 2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.627159 15 H s 233 3.490867 10 C s
85 -2.923511 3 C dyy 64 -2.383196 3 C s
119 1.996404 5 H s 200 -1.820144 8 N py
196 -1.702887 8 N py 216 -1.666542 9 H s
101 -1.655795 4 N s 103 -1.661774 4 N py
Vector 260 Occ=0.000000D+00 E= 4.173897D+00
MO Center= -1.9D+00, 3.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.858692 2 C py 39 3.233964 2 C s
68 -3.038523 3 C s 70 2.983297 3 C py
54 2.360471 2 C dxy 56 -1.792548 2 C dyy
229 1.657488 10 C s 313 -1.575039 15 H s
69 1.538387 3 C px 262 -1.471935 11 O s
Vector 261 Occ=0.000000D+00 E= 4.181863D+00
MO Center= -2.2D+00, 3.8D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.188989 1 C s 68 -2.290462 3 C s
43 -2.081647 2 C s 10 1.970038 1 C s
41 1.853654 2 C py 194 1.643219 8 N s
97 1.630380 4 N s 82 -1.571057 3 C dxx
12 -1.513794 1 C py 140 -1.499022 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225406D+00
MO Center= -2.2D-02, 4.3D-02, 5.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.549963 2 C s 233 -6.357796 10 C s
194 6.037781 8 N s 68 -5.471714 3 C s
97 5.112670 4 N s 40 3.398039 2 C px
70 2.850885 3 C py 136 -2.844521 6 C s
150 -2.828480 6 C dxx 248 -2.456456 10 C dxy
Vector 263 Occ=0.000000D+00 E= 4.270234D+00
MO Center= -1.4D-01, 1.7D+00, 2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.620841 2 C s 69 5.401523 3 C px
41 5.027623 2 C py 68 -4.222314 3 C s
97 -3.020577 4 N s 98 2.984470 4 N px
70 2.480609 3 C py 10 -2.175133 1 C s
102 2.053048 4 N px 233 1.929243 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355645D+00
MO Center= -2.0D+00, -5.7D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.912031 3 C s 233 -4.541935 10 C s
14 4.140264 1 C s 43 -3.315210 2 C s
10 3.106763 1 C s 97 -2.790472 4 N s
54 2.769341 2 C dxy 41 -2.576162 2 C py
237 2.117622 10 C s 83 2.088659 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373158D+00
MO Center= 2.9D-01, 2.9D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.887352 2 C s 14 -4.626056 1 C s
39 -4.004657 2 C s 35 3.112756 2 C s
68 2.830700 3 C s 136 -2.689000 6 C s
196 2.620883 8 N py 194 2.567733 8 N s
137 2.475667 6 C px 150 -2.333541 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428097D+00
MO Center= -2.0D-01, 1.1D-01, 2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.527023 10 C dxy 53 4.166028 2 C dxx
83 3.705967 3 C dxy 56 -3.669361 2 C dyy
140 3.495256 6 C s 10 3.306704 1 C s
98 3.090658 4 N px 6 -2.773403 1 C s
14 -2.574708 1 C s 39 2.559312 2 C s
Vector 267 Occ=0.000000D+00 E= 4.639374D+00
MO Center= -7.2D-01, 4.0D-01, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.589701 3 C s 97 -4.883242 4 N s
40 -4.091068 2 C px 313 -3.543222 15 H s
10 -3.323416 1 C s 83 -3.213557 3 C dxy
262 3.151059 11 O s 39 -3.013801 2 C s
235 2.837870 10 C py 85 2.396446 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.765642D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.473565 3 C s 53 -3.912604 2 C dxx
10 -3.699722 1 C s 313 -3.705075 15 H s
97 -3.287781 4 N s 85 3.135541 3 C dyy
83 -3.065043 3 C dxy 6 3.047082 1 C s
194 -2.725989 8 N s 7 2.211697 1 C px
Vector 269 Occ=0.000000D+00 E= 4.934478D+00
MO Center= 9.4D-01, 4.7D-01, -4.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.315134 4 N dxz 204 1.127389 8 N dxz
113 -1.057909 4 N dxz 210 -0.872250 8 N dxz
109 -0.776533 4 N dyz 115 0.606042 4 N dyz
206 0.592964 8 N dyz 212 -0.461761 8 N dyz
84 -0.387853 3 C dxz 195 0.361499 8 N px
Vector 270 Occ=0.000000D+00 E= 4.962624D+00
MO Center= 1.1D+00, 1.9D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.831735 6 C s 97 -3.774046 4 N s
194 -2.549740 8 N s 43 -1.814518 2 C s
39 -1.637192 2 C s 132 -1.638307 6 C s
192 1.422366 8 N py 165 -1.327266 7 O s
95 -1.281429 4 N py 112 -1.219141 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.986193D+00
MO Center= 7.8D-01, -6.5D-01, -4.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.531870 8 N dyz 212 -1.223666 8 N dyz
109 0.639373 4 N dyz 204 -0.611297 8 N dxz
251 0.582721 10 C dyz 265 0.532440 11 O pz
261 -0.522310 11 O pz 210 0.490658 8 N dxz
194 0.476531 8 N s 115 -0.430846 4 N dyz
Vector 272 Occ=0.000000D+00 E= 4.994565D+00
MO Center= 1.1D+00, 8.3D-01, -6.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.483419 4 N dyz 115 -1.271755 4 N dyz
164 0.769141 7 O pz 168 -0.700652 7 O pz
152 0.650528 6 C dxz 160 -0.634660 7 O pz
107 0.594085 4 N dxz 86 0.516814 3 C dyz
113 -0.487150 4 N dxz 261 0.352203 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045137D+00
MO Center= -1.0D+00, 1.3D+00, 8.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.684107 8 N s 40 2.670423 2 C px
233 -2.279574 10 C s 66 2.179089 3 C py
97 2.121239 4 N s 37 1.676768 2 C py
64 -1.608174 3 C s 198 1.560191 8 N s
137 1.549004 6 C px 36 1.435903 2 C px
Vector 274 Occ=0.000000D+00 E= 5.056341D+00
MO Center= -1.9D+00, -1.2D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.239770 1 C pz 22 -1.038313 1 C dyz
20 -0.829277 1 C dxz 303 0.800618 14 H s
293 -0.771331 13 H s 204 -0.678722 8 N dxz
298 0.624299 13 H pz 308 0.623622 14 H pz
210 0.600593 8 N dxz 113 -0.576686 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073985D+00
MO Center= 3.7D-01, -5.6D-01, -4.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.975572 11 O pz 107 0.855919 4 N dxz
113 -0.825170 4 N dxz 257 -0.780056 11 O pz
164 -0.767971 7 O pz 210 0.726971 8 N dxz
204 -0.722187 8 N dxz 240 -0.686684 10 C pz
265 -0.673183 11 O pz 160 0.614923 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088708D+00
MO Center= 2.0D+00, 2.9D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.992272 4 N s 194 -2.438039 8 N s
138 -2.308054 6 C py 163 -1.209975 7 O py
198 -1.162936 8 N s 167 1.140854 7 O py
43 1.079251 2 C s 103 -1.036548 4 N py
64 -0.993256 3 C s 199 -0.961435 8 N px
Vector 277 Occ=0.000000D+00 E= 5.095477D+00
MO Center= 6.0D-01, -4.1D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.135743 8 N dxz 210 -1.121523 8 N dxz
154 -0.712930 6 C dyz 115 -0.679380 4 N dyz
261 0.670725 11 O pz 109 0.662682 4 N dyz
97 0.637738 4 N s 249 -0.613134 10 C dxz
164 -0.608105 7 O pz 113 0.594982 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.124099D+00
MO Center= 7.5D-01, -3.3D-01, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.095132 8 N dyz 206 1.043532 8 N dyz
261 0.786155 11 O pz 152 -0.782218 6 C dxz
164 0.771263 7 O pz 113 0.738782 4 N dxz
107 -0.734587 4 N dxz 115 0.734693 4 N dyz
109 -0.655896 4 N dyz 55 -0.639264 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.163634D+00
MO Center= -1.5D+00, -2.8D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.872724 8 N s 43 3.180023 2 C s
233 -2.849070 10 C s 14 -2.397437 1 C s
54 2.257286 2 C dxy 44 -2.006217 2 C px
237 -1.757221 10 C s 39 -1.547352 2 C s
234 -1.443417 10 C px 8 1.352654 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217282D+00
MO Center= -1.2D+00, -4.0D-01, 8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.897803 8 N s 56 2.163217 2 C dyy
248 1.635708 10 C dxy 53 -1.501161 2 C dxx
234 -1.489384 10 C px 209 1.293705 8 N dxy
39 -1.189968 2 C s 41 1.161714 2 C py
82 -1.160445 3 C dxx 54 -1.141440 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351517D+00
MO Center= 4.0D-01, 4.7D-01, -1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.992571 4 N s 68 2.873833 3 C s
14 2.262838 1 C s 54 2.228862 2 C dxy
112 1.983298 4 N dxy 209 1.921672 8 N dxy
140 -1.679951 6 C s 43 -1.578920 2 C s
230 -1.441090 10 C px 39 -1.395458 2 C s
Vector 282 Occ=0.000000D+00 E= 5.385113D+00
MO Center= 6.2D-01, 3.9D-01, -2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.961795 1 C s 68 -2.710229 3 C s
112 2.679872 4 N dxy 40 2.400072 2 C px
136 -2.313491 6 C s 39 2.084260 2 C s
83 2.019200 3 C dxy 194 1.764815 8 N s
140 -1.690940 6 C s 43 -1.678591 2 C s
Vector 283 Occ=0.000000D+00 E= 5.448177D+00
MO Center= 6.3D-01, 5.1D-01, -2.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.105225 4 N s 14 -3.450535 1 C s
233 -3.403380 10 C s 43 2.907385 2 C s
40 2.091285 2 C px 85 -1.899199 3 C dyy
65 1.842275 3 C px 94 1.651686 4 N px
140 1.594075 6 C s 313 1.544407 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506340D+00
MO Center= 8.7D-01, 4.0D-01, -5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.890151 3 C s 111 2.129098 4 N dxx
140 -2.016696 6 C s 82 -1.939225 3 C dxx
64 -1.812316 3 C s 14 1.562512 1 C s
112 -1.562448 4 N dxy 209 -1.562161 8 N dxy
119 -1.511947 5 H s 39 -1.502626 2 C s
Vector 285 Occ=0.000000D+00 E= 5.547085D+00
MO Center= 9.9D-01, -2.3D-01, -5.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.434902 4 N s 194 3.355469 8 N s
233 3.073749 10 C s 153 -2.740862 6 C dyy
14 2.574178 1 C s 43 -2.469990 2 C s
229 -2.181858 10 C s 64 -2.141887 3 C s
132 -2.036852 6 C s 208 1.970874 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.607610D+00
MO Center= 6.0D-01, -1.1D-01, -2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.033634 4 N s 198 3.776369 8 N s
101 -3.027277 4 N s 215 2.382595 9 H s
194 -2.258603 8 N s 118 -2.123915 5 H s
234 -2.122028 10 C px 54 1.974326 2 C dxy
41 1.860093 2 C py 85 -1.854598 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.757539D+00
MO Center= 8.0D-01, -1.6D-02, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.508825 6 C dxy 41 3.174487 2 C py
68 -3.027533 3 C s 138 -2.850744 6 C py
234 -2.578824 10 C px 101 2.524973 4 N s
195 -2.299442 8 N px 233 2.189485 10 C s
209 -2.148955 8 N dxy 248 -2.085291 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911753D+00
MO Center= 1.1D+00, 2.5D-01, -5.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.764806 4 N s 151 1.789410 6 C dxy
83 1.631100 3 C dxy 119 -1.427115 5 H s
216 1.423510 9 H s 138 -1.389623 6 C py
194 -1.350682 8 N s 209 1.357392 8 N dxy
112 1.307886 4 N dxy 118 -1.238357 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035044D+00
MO Center= 9.1D-01, 2.1D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.025386 8 N dxy 83 2.948735 3 C dxy
248 -2.729984 10 C dxy 112 2.715666 4 N dxy
150 -1.985598 6 C dxx 53 1.875841 2 C dxx
153 1.807621 6 C dyy 313 1.769338 15 H s
56 -1.640882 2 C dyy 165 1.640121 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387720D+00
MO Center= 1.3D-01, -1.2D+00, -3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.173443 8 N s 248 -2.832036 10 C dxy
39 2.745017 2 C s 40 2.532155 2 C px
150 -2.518214 6 C dxx 97 2.433897 4 N s
250 -2.432701 10 C dyy 231 2.042648 10 C py
260 1.907652 11 O py 68 -1.859304 3 C s
Vector 291 Occ=0.000000D+00 E= 6.453785D+00
MO Center= 1.5D+00, -3.0D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.818813 6 C px 150 2.534929 6 C dxx
97 -2.339317 4 N s 162 2.115583 7 O px
231 1.695143 10 C py 179 -1.588984 7 O dxx
132 1.495450 6 C s 43 1.390154 2 C s
166 1.227042 7 O px 260 1.195089 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820112D+00
MO Center= 1.0D+00, -8.4D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.418677 7 O dyz 272 -1.235193 11 O dxz
183 -0.749849 7 O dyz 278 0.650003 11 O dxz
274 0.539289 11 O dyz 154 0.398355 6 C dyz
249 -0.337864 10 C dxz 280 -0.284556 11 O dyz
57 0.204287 2 C dyz 197 0.205162 8 N pz
Vector 293 Occ=0.000000D+00 E= 6.838246D+00
MO Center= 8.3D-01, -9.6D-01, -8.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.349123 7 O dyz 272 1.260260 11 O dxz
183 -0.732083 7 O dyz 278 -0.683763 11 O dxz
274 -0.642024 11 O dyz 154 0.467315 6 C dyz
249 0.437221 10 C dxz 57 -0.353932 2 C dyz
280 0.344020 11 O dyz 210 0.339331 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899777D+00
MO Center= 1.4D+00, -6.1D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.660956 2 C s 68 -1.026905 3 C s
10 -0.992602 1 C s 150 -0.955187 6 C dxx
165 0.837609 7 O s 176 0.796197 7 O dyy
153 0.776420 6 C dyy 178 -0.730152 7 O dzz
235 -0.731734 10 C py 140 -0.714326 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935380D+00
MO Center= 4.5D-01, -1.2D+00, -5.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.758729 10 C dxy 10 -1.336273 1 C s
43 1.303158 2 C s 209 1.281586 8 N dxy
14 -1.219980 1 C s 56 1.172131 2 C dyy
150 1.082259 6 C dxx 233 1.064365 10 C s
165 -0.983846 7 O s 153 -0.963900 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049162D+00
MO Center= 1.5D+00, -5.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.610955 7 O dxz 181 -1.171121 7 O dxz
274 1.042024 11 O dyz 280 -0.755561 11 O dyz
152 -0.695066 6 C dxz 272 0.560580 11 O dxz
251 -0.464362 10 C dyz 168 0.406145 7 O pz
278 -0.402137 11 O dxz 265 -0.295684 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067668D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.496576 11 O dyz 175 -1.168546 7 O dxz
280 -1.105607 11 O dyz 181 0.865249 7 O dxz
251 -0.740938 10 C dyz 272 0.658152 11 O dxz
152 0.623713 6 C dxz 278 -0.489896 11 O dxz
55 0.447230 2 C dxz 265 -0.433348 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319791D+00
MO Center= 1.3D+00, -6.5D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.134372 7 O s 151 2.004738 6 C dxy
262 1.753569 11 O s 194 1.604207 8 N s
250 -1.585261 10 C dyy 14 -1.407371 1 C s
174 -1.387919 7 O dxy 180 1.372409 7 O dxy
68 -1.183240 3 C s 271 -1.131102 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329885D+00
MO Center= 1.7D+00, -4.0D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.952726 11 O s 165 2.572019 7 O s
151 -2.306984 6 C dxy 97 1.716327 4 N s
250 -1.628064 10 C dyy 174 1.384653 7 O dxy
180 -1.380024 7 O dxy 166 -1.320078 7 O px
153 -1.294214 6 C dyy 150 -1.287527 6 C dxx
Vector 300 Occ=0.000000D+00 E= 7.340388D+00
MO Center= -4.6D-01, -1.8D+00, -8.8D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.847922 11 O s 247 -2.067889 10 C dxx
39 1.903131 2 C s 248 -1.676650 10 C dxy
264 1.580257 11 O py 10 -1.541602 1 C s
43 -1.204790 2 C s 235 1.147005 10 C py
97 1.109971 4 N s 151 1.070669 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.377888D+00
MO Center= 1.1D+00, -7.6D-01, -9.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.948446 7 O s 262 -5.719561 11 O s
39 4.767370 2 C s 235 -3.616751 10 C py
137 -2.796026 6 C px 166 -2.625665 7 O px
150 -2.501933 6 C dxx 250 2.249300 10 C dyy
68 -2.076948 3 C s 264 -2.078999 11 O py
Vector 302 Occ=0.000000D+00 E= 8.652915D+00
MO Center= -8.3D-01, 7.6D-01, 6.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.064532 3 C s 35 4.997922 2 C s
14 4.648633 1 C s 43 -4.477207 2 C s
64 4.259137 3 C s 39 3.844739 2 C s
237 2.335917 10 C s 52 -2.248461 2 C dzz
47 -2.233521 2 C dxx 50 -2.222862 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824413D+00
MO Center= 8.7D-01, -4.3D-02, -5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.081238 6 C s 132 4.521142 6 C s
233 -3.613592 10 C s 229 -3.265906 10 C s
68 2.686412 3 C s 150 -2.621440 6 C dxx
144 -2.515585 6 C dxx 149 -2.493128 6 C dzz
147 -2.464013 6 C dyy 155 -2.313055 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826437D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.309265 1 C s 6 6.338123 1 C s
43 -5.007304 2 C s 14 4.960884 1 C s
21 -3.099912 1 C dyy 23 -3.107443 1 C dzz
18 -3.061470 1 C dxx 27 -2.586793 1 C dyy
29 -2.493466 1 C dzz 24 -2.419514 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.850817D+00
MO Center= 1.9D-01, -2.0D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.244961 6 C s 233 6.128486 10 C s
229 4.035881 10 C s 43 -3.463021 2 C s
132 3.208494 6 C s 14 2.962451 1 C s
198 -2.498944 8 N s 68 -2.263805 3 C s
244 -2.177210 10 C dyy 241 -2.136573 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970030D+00
MO Center= -9.3D-01, 3.9D-01, 7.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.768166 2 C s 68 -6.490102 3 C s
233 -5.823727 10 C s 35 3.805491 2 C s
10 -3.189189 1 C s 64 -3.120977 3 C s
43 -2.585285 2 C s 52 -2.149744 2 C dzz
229 -2.126887 10 C s 47 -2.108506 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.286956D+01
MO Center= 8.8D-01, 1.3D+00, -3.8D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.519347 4 N s 93 5.907541 4 N s
110 -3.190724 4 N dzz 111 -3.137699 4 N dxx
105 -3.121794 4 N dxx 108 -3.129389 4 N dyy
114 -3.098641 4 N dyy 116 -2.875497 4 N dzz
194 2.884058 8 N s 233 -2.396022 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289688D+01
MO Center= 9.0D-01, -7.5D-01, -4.4D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.732196 8 N s 190 5.915457 8 N s
207 -3.190489 8 N dzz 202 -3.132598 8 N dxx
205 -3.119473 8 N dyy 208 -3.118156 8 N dxx
211 -3.133029 8 N dyy 213 -2.891835 8 N dzz
68 -2.011864 3 C s 101 1.906018 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784546D+01
MO Center= 2.7D+00, 1.6D-01, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.622228 7 O s 161 7.293841 7 O s
173 -3.231978 7 O dxx 176 -3.217196 7 O dyy
178 -3.229402 7 O dzz 182 -2.817286 7 O dyy
184 -2.782395 7 O dzz 179 -2.678827 7 O dxx
43 2.571459 2 C s 137 -2.261937 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789327D+01
MO Center= -8.0D-01, -2.0D+00, 1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.200148 11 O s 258 7.182474 11 O s
273 -3.239047 11 O dyy 270 -3.222611 11 O dxx
275 -3.226578 11 O dzz 235 2.891915 10 C py
276 -2.867693 11 O dxx 281 -2.867698 11 O dzz
279 -2.754920 11 O dyy 39 -2.631587 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546845D+01
MO Center= -9.2D-01, 5.5D-01, 7.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.807975 2 C s 14 6.766829 1 C s
68 5.387786 3 C s 39 4.935256 2 C s
35 4.687392 2 C s 136 3.824692 6 C s
64 3.547918 3 C s 237 3.459739 10 C s
233 3.402041 10 C s 31 -3.360027 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563391D+01
MO Center= -2.2D+00, 2.4D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.727946 1 C s 6 5.414754 1 C s
39 -4.955104 2 C s 2 -4.239277 1 C s
136 -3.988841 6 C s 14 2.999259 1 C s
27 -2.835311 1 C dyy 29 -2.641646 1 C dzz
21 -2.602437 1 C dyy 23 -2.615174 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598474D+01
MO Center= -4.8D-01, 1.6D-01, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.104906 10 C s 68 -4.788300 3 C s
229 3.807523 10 C s 14 3.553059 1 C s
43 -3.553395 2 C s 64 -3.520199 3 C s
225 -3.149439 10 C s 136 3.049224 6 C s
60 3.006901 3 C s 198 -2.615237 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600146D+01
MO Center= 7.0D-01, -3.0D-02, -4.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.504864 6 C s 233 -4.203687 10 C s
132 4.018183 6 C s 43 -3.945995 2 C s
128 -3.701195 6 C s 150 -2.994324 6 C dxx
153 -2.914287 6 C dyy 155 -2.758747 6 C dzz
229 -2.505417 10 C s 149 -2.356752 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.638687D+01
MO Center= -3.3D-01, 2.6D-01, 2.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.629475 2 C s 233 -6.615497 10 C s
68 -5.648203 3 C s 136 -4.982199 6 C s
35 3.701751 2 C s 31 -2.858863 2 C s
43 -2.731656 2 C s 64 -2.609319 3 C s
132 -2.533540 6 C s 14 2.261938 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151398D+01
MO Center= 8.9D-01, 5.0D-01, -4.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.093212 4 N s 194 7.001608 8 N s
89 -3.519431 4 N s 93 3.259134 4 N s
136 -3.154376 6 C s 68 -3.106767 3 C s
111 -2.960366 4 N dxx 114 -2.898482 4 N dyy
186 -2.859209 8 N s 233 -2.789370 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198113D+01
MO Center= 8.9D-01, 3.4D-02, -4.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.102877 8 N s 97 -5.305374 4 N s
186 -3.550846 8 N s 190 3.561285 8 N s
93 -3.190005 4 N s 89 2.887797 4 N s
101 2.831584 4 N s 208 -2.820426 8 N dxx
198 -2.764121 8 N s 211 -2.773858 8 N dyy
Vector 318 Occ=0.000000D+00 E= 6.758683D+01
MO Center= 2.7D+00, 1.8D-01, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790140 7 O s 161 5.007590 7 O s
157 -4.264073 7 O s 43 2.901316 2 C s
156 2.651222 7 O s 182 -2.603077 7 O dyy
184 -2.570879 7 O dzz 137 -2.517120 6 C px
179 -2.504961 7 O dxx 194 -2.369696 8 N s
Vector 319 Occ=0.000000D+00 E= 6.780785D+01
MO Center= -8.3D-01, -2.0D+00, 2.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.468137 11 O s 258 4.918767 11 O s
254 -4.281434 11 O s 235 3.235718 10 C py
39 -3.043187 2 C s 276 -2.679953 11 O dxx
281 -2.674172 11 O dzz 253 2.655168 11 O s
279 -2.593965 11 O dyy 40 -2.342413 2 C px
center of mass
--------------
x = 0.12130164 y = -0.05624906 z = -0.00847282
moments of inertia (a.u.)
------------------
601.075464299562 -150.564971208354 82.512410847274
-150.564971208354 1252.934086766192 3.316062047886
82.512410847274 3.316062047886 1831.686430325921
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.712984 -0.695170 -0.695170 0.677355
1 0 1 0 1.601493 0.915470 0.915470 -0.229447
1 0 0 1 0.077755 0.056633 0.056633 -0.035510
2 2 0 0 -45.774712 -363.648891 -363.648891 681.523070
2 1 1 0 -4.234470 -36.370387 -36.370387 68.506304
2 1 0 1 0.464263 22.789871 22.789871 -45.115479
2 0 2 0 -36.773169 -179.848427 -179.848427 322.923684
2 0 1 1 0.238437 0.618244 0.618244 -0.998051
2 0 0 2 -39.178608 -23.863676 -23.863676 8.548743
Line search:
step= 1.00 grad=-1.3D-05 hess= 5.0D-06 energy= -454.294882 mode=downhill
new step= 1.31 predicted energy= -454.294883
--------
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 -2.70901537 0.22967584 0.18084224
2 C 6.0000 -1.21426033 0.26801484 0.08904634
3 C 6.0000 -0.49450969 1.40566374 0.05368839
4 N 7.0000 0.87946939 1.41876344 -0.03812153
5 H 1.0000 1.38733812 2.28595149 -0.07679149
6 C 6.0000 1.65515246 0.27413022 -0.10786460
7 O 8.0000 2.86378600 0.29734743 -0.20920078
8 N 7.0000 0.90607477 -0.88413950 -0.04527328
9 H 1.0000 1.42700790 -1.74772014 -0.09864142
10 C 6.0000 -0.49149475 -1.00346237 0.02498400
11 O 8.0000 -1.01132089 -2.10372134 0.03304077
12 H 1.0000 -3.12292344 1.23454570 0.24944393
13 H 1.0000 -3.02939755 -0.34092724 1.05306640
14 H 1.0000 -3.13929106 -0.26589261 -0.69031972
15 H 1.0000 -0.95859466 2.38087320 0.09549985
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6099160084
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6763391759 -0.2223443598 -0.0313845023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.55143E-06
Largest S eigenvalue : 8.02136E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.55D-06 8.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 4626.5
Time prior to 1st pass: 4626.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948840147 -8.94D+02 1.08D-05 5.76D-06 4708.4
d= 0,ls=0.0,diis 2 -454.2948847695 -7.55D-07 4.27D-06 1.28D-06 4790.3
Total DFT energy = -454.294884769455
One electron energy = -1488.508616136361
Coulomb energy = 655.090467152485
Exchange-Corr. energy = -60.486651794021
Nuclear repulsion energy = 439.609916008441
Numeric. integr. density = 65.999948985616
Total iterative time = 163.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911820D+01
MO Center= 2.9D+00, 3.0D-01, -2.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044162 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911539D+01
MO Center= -1.0D+00, -2.1D+00, 3.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463257 11 O s
262 0.047113 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439522D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457122 4 N s
97 0.058522 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438070D+01
MO Center= 9.1D-01, -8.8D-01, -4.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457105 8 N s
194 0.066488 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033477D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565322 6 C s 128 0.452879 6 C s
136 0.076074 6 C s 132 0.026784 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030199D+01
MO Center= -4.9D-01, -1.0D+00, 2.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452867 10 C s
233 0.063042 10 C s 229 0.029140 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025867D+01
MO Center= -4.9D-01, 1.4D+00, 5.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452712 3 C s
68 0.056894 3 C s 64 0.032897 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020974D+01
MO Center= -1.2D+00, 2.7D-01, 8.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452628 2 C s
39 0.057261 2 C s 43 -0.051517 2 C s
14 0.047166 1 C s 35 0.033889 2 C s
44 0.025228 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018610D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452817 1 C s
10 0.057033 1 C s 6 0.037546 1 C s
14 0.035369 1 C s 43 -0.035041 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091631D+00
MO Center= 1.6D+00, 9.6D-02, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.332441 7 O s 132 0.246915 6 C s
165 0.220470 7 O s 190 0.195916 8 N s
93 0.186924 4 N s 258 0.128607 11 O s
157 -0.114828 7 O s 136 0.112042 6 C s
128 -0.107419 6 C s 229 0.105714 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059648D+00
MO Center= -2.4D-01, -1.3D+00, -5.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409782 11 O s 262 0.298871 11 O s
229 0.212964 10 C s 161 -0.184859 7 O s
165 -0.146610 7 O s 254 -0.141965 11 O s
233 0.106794 10 C s 225 -0.096626 10 C s
253 -0.092181 11 O s 260 0.091859 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923971D-01
MO Center= 1.0D+00, 7.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366434 4 N s 161 -0.280848 7 O s
165 -0.195632 7 O s 64 0.162952 3 C s
97 0.149268 4 N s 89 -0.123326 4 N s
190 0.121832 8 N s 258 -0.122274 11 O s
133 -0.121160 6 C px 129 -0.097595 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403038D-01
MO Center= 7.3D-01, -3.7D-01, -4.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420033 8 N s 93 -0.226586 4 N s
194 0.195696 8 N s 258 -0.176049 11 O s
186 -0.143670 8 N s 97 -0.124754 4 N s
262 -0.116368 11 O s 134 -0.095410 6 C py
185 -0.094207 8 N s 230 0.086811 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306086D-01
MO Center= -9.3D-01, 4.8D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335462 2 C s 64 0.226812 3 C s
6 0.195193 1 C s 14 0.139948 1 C s
93 -0.139631 4 N s 39 0.137226 2 C s
43 -0.129060 2 C s 31 -0.127772 2 C s
229 0.105652 10 C s 30 -0.086103 2 C s
Vector 15 Occ=2.000000D+00 E=-7.275557D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309787 1 C s 64 -0.263753 3 C s
132 0.162049 6 C s 94 0.140659 4 N px
10 0.119351 1 C s 2 -0.114324 1 C s
161 -0.101172 7 O s 68 -0.099319 3 C s
36 -0.094647 2 C px 90 0.094909 4 N px
Vector 16 Occ=2.000000D+00 E=-6.915559D-01
MO Center= -3.3D-01, 1.5D-01, 3.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209779 10 C s 6 0.202536 1 C s
35 -0.120572 2 C s 64 0.113895 3 C s
95 0.113631 4 N py 190 0.112742 8 N s
191 0.110878 8 N px 215 0.110164 9 H s
231 -0.099281 10 C py 132 -0.094040 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756385D-01
MO Center= 5.9D-01, 1.6D-03, -3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234556 6 C s 229 -0.213496 10 C s
191 0.167837 8 N px 258 0.146765 11 O s
192 0.142809 8 N py 95 -0.135250 4 N py
64 0.129166 3 C s 262 0.126899 11 O s
118 -0.122993 5 H s 187 0.111148 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842562D-01
MO Center= -1.1D-01, 6.8D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218156 4 N px 35 0.198893 2 C s
65 -0.187198 3 C px 90 0.147785 4 N px
6 -0.137579 1 C s 61 -0.131606 3 C px
118 0.124603 5 H s 98 0.100971 4 N px
191 0.101083 8 N px 215 0.099125 9 H s
Vector 19 Occ=2.000000D+00 E=-5.778451D-01
MO Center= -3.1D-02, 1.4D-01, 7.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.166125 6 C py 230 0.164750 10 C px
95 -0.162823 4 N py 37 0.159701 2 C py
191 -0.143393 8 N px 130 0.114535 6 C py
91 -0.111537 4 N py 226 0.111976 10 C px
33 0.109741 2 C py 64 0.109877 3 C s
Vector 20 Occ=2.000000D+00 E=-5.336945D-01
MO Center= 4.0D-01, 3.4D-01, -1.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215595 8 N py 215 -0.176249 9 H s
66 0.148986 3 C py 188 0.147855 8 N py
313 0.136462 15 H s 214 -0.129405 9 H s
95 0.125095 4 N py 65 -0.110019 3 C px
312 0.109303 15 H s 118 0.108734 5 H s
Vector 21 Occ=2.000000D+00 E=-4.948516D-01
MO Center= 7.3D-01, 1.2D-01, -4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198304 6 C pz 96 0.173531 4 N pz
193 0.173642 8 N pz 197 0.141718 8 N pz
100 0.140241 4 N pz 131 0.131726 6 C pz
232 0.126383 10 C pz 164 0.123379 7 O pz
92 0.113977 4 N pz 189 0.114086 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854842D-01
MO Center= -8.9D-02, 1.2D-01, 4.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179202 11 O s 262 -0.178775 11 O s
66 0.172052 3 C py 260 0.165568 11 O py
229 0.146695 10 C s 313 0.139566 15 H s
62 0.125974 3 C py 165 -0.125452 7 O s
132 0.120434 6 C s 95 -0.118934 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548667D-01
MO Center= 1.9D+00, 4.0D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.298861 7 O px 165 0.291524 7 O s
161 0.227017 7 O s 158 0.214812 7 O px
133 -0.205540 6 C px 166 0.194618 7 O px
129 -0.140665 6 C px 14 0.136697 1 C s
132 -0.130257 6 C s 43 -0.115774 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414358D-01
MO Center= -1.1D+00, -1.0D+00, 7.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.242844 11 O s 260 0.232744 11 O py
231 -0.180263 10 C py 258 -0.173440 11 O s
256 0.166762 11 O py 264 0.150238 11 O py
259 0.145408 11 O px 8 0.130394 1 C py
227 -0.122370 10 C py 255 0.103515 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385346D-01
MO Center= -1.4D+00, -5.8D-02, 5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217555 1 C pz 303 -0.157593 14 H s
5 0.155384 1 C pz 293 0.139825 13 H s
13 0.137033 1 C pz 135 -0.128518 6 C pz
38 0.118432 2 C pz 164 -0.116495 7 O pz
302 -0.111424 14 H s 232 0.104168 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.179989D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248889 1 C px 36 -0.239929 2 C px
3 0.171227 1 C px 32 -0.162714 2 C px
40 -0.140045 2 C px 11 0.138017 1 C px
35 0.108958 2 C s 94 -0.102168 4 N px
230 0.093731 10 C px 43 0.092057 2 C s
Vector 27 Occ=2.000000D+00 E=-4.101545D-01
MO Center= -7.3D-01, -6.1D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212480 11 O pz 232 0.200711 10 C pz
265 0.176852 11 O pz 96 -0.146839 4 N pz
257 0.144808 11 O pz 9 -0.143205 1 C pz
193 0.137664 8 N pz 228 0.134725 10 C pz
236 0.121891 10 C pz 100 -0.118676 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.013178D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245268 1 C py 283 0.217907 12 H s
4 0.176343 1 C py 282 0.154579 12 H s
12 0.151329 1 C py 231 0.131298 10 C py
284 0.121878 12 H s 293 -0.109545 13 H s
37 -0.107983 2 C py 259 -0.106076 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718595D-01
MO Center= 4.5D-01, 6.7D-01, -2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209061 4 N pz 164 -0.201326 7 O pz
67 0.194574 3 C pz 100 0.180204 4 N pz
168 -0.168906 7 O pz 71 0.138797 3 C pz
92 0.137493 4 N pz 160 -0.137372 7 O pz
63 0.129055 3 C pz 135 -0.118643 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.093454D-01
MO Center= 1.9D+00, -4.8D-02, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.359972 7 O py 167 0.322796 7 O py
159 0.250057 7 O py 151 0.149129 6 C dxy
259 -0.130212 11 O px 190 0.128648 8 N s
263 -0.116088 11 O px 260 0.104737 11 O py
255 -0.090873 11 O px 264 0.089420 11 O py
Vector 31 Occ=2.000000D+00 E=-3.008870D-01
MO Center= 8.1D-01, -9.1D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.303392 8 N pz 197 0.279871 8 N pz
261 -0.238640 11 O pz 164 -0.214714 7 O pz
265 -0.209005 11 O pz 189 0.200318 8 N pz
168 -0.186778 7 O pz 257 -0.163002 11 O pz
160 -0.146853 7 O pz 201 0.074980 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.808934D-01
MO Center= -2.1D-01, -1.4D+00, -9.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327770 11 O px 263 0.306122 11 O px
255 0.228336 11 O px 163 0.181903 7 O py
167 0.170555 7 O py 260 -0.154427 11 O py
264 -0.143463 11 O py 191 0.128052 8 N px
159 0.125860 7 O py 256 -0.106805 11 O py
Vector 33 Occ=2.000000D+00 E=-2.559037D-01
MO Center= -2.1D-01, 4.7D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243439 2 C pz 96 -0.226759 4 N pz
100 -0.227825 4 N pz 42 0.208143 2 C pz
71 0.163564 3 C pz 34 0.160460 2 C pz
67 0.160330 3 C pz 164 0.159048 7 O pz
92 -0.150616 4 N pz 168 0.146362 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.708815D-02
MO Center= -5.0D-01, 2.3D-01, 4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.582703 2 C pz 75 -0.548882 3 C pz
71 -0.407995 3 C pz 236 0.281537 10 C pz
67 -0.264631 3 C pz 42 0.242404 2 C pz
104 0.221916 4 N pz 232 0.208296 10 C pz
17 -0.193112 1 C pz 265 -0.186773 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.471041D-02
MO Center= -1.0D-02, 2.9D+00, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.438213 1 C s 315 -2.393378 15 H s
237 1.643342 10 C s 74 1.519940 3 C py
43 -1.399487 2 C s 120 -1.056044 5 H s
44 0.994251 2 C px 72 0.609911 3 C s
239 0.603382 10 C py 73 -0.549518 3 C px
Vector 36 Occ=0.000000D+00 E=-5.609724D-03
MO Center= 8.8D-01, 2.0D-02, -6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.631520 2 C pz 139 0.532163 6 C pz
135 0.332960 6 C pz 75 -0.329185 3 C pz
240 -0.321600 10 C pz 236 -0.304175 10 C pz
14 -0.258508 1 C s 168 -0.250743 7 O pz
43 0.238535 2 C s 131 0.219674 6 C pz
Vector 37 Occ=0.000000D+00 E=-3.214633D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.729335 1 C s 43 -4.952275 2 C s
237 2.666457 10 C s 285 -1.594165 12 H s
295 -1.216083 13 H s 305 -1.220155 14 H s
120 1.161779 5 H s 72 -1.050003 3 C s
239 0.895455 10 C py 44 0.849895 2 C px
Vector 38 Occ=0.000000D+00 E= 4.494092D-03
MO Center= 5.9D-01, -7.3D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.844283 2 C s 217 -1.644163 9 H s
315 1.639525 15 H s 101 1.479470 4 N s
14 -1.360262 1 C s 140 -1.359281 6 C s
44 -1.339352 2 C px 237 -1.102095 10 C s
285 1.097990 12 H s 238 0.850102 10 C px
Vector 39 Occ=0.000000D+00 E= 2.560345D-02
MO Center= -3.2D-01, 3.3D-01, -8.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.820873 1 C s 43 -3.681290 2 C s
315 3.240609 15 H s 217 1.977038 9 H s
120 -1.885635 5 H s 72 -1.682713 3 C s
305 -1.667737 14 H s 74 -1.603132 3 C py
295 -1.313958 13 H s 198 1.182822 8 N s
Vector 40 Occ=0.000000D+00 E= 2.832402D-02
MO Center= -1.6D+00, 2.6D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.021256 13 H s 305 -1.864808 14 H s
75 1.129779 3 C pz 46 -0.981497 2 C pz
43 0.555007 2 C s 143 0.544635 6 C pz
240 0.544265 10 C pz 315 -0.442023 15 H s
14 -0.430586 1 C s 104 -0.426995 4 N pz
Vector 41 Occ=0.000000D+00 E= 3.742455D-02
MO Center= -1.2D+00, 7.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.075953 1 C s 43 -9.980347 2 C s
237 4.943275 10 C s 44 3.253068 2 C px
315 3.123061 15 H s 285 -3.092650 12 H s
15 2.498290 1 C px 45 2.216320 2 C py
72 -2.059520 3 C s 101 -2.058722 4 N s
Vector 42 Occ=0.000000D+00 E= 4.654645D-02
MO Center= -7.3D-01, 3.6D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.322442 1 C s 285 4.079057 12 H s
43 -3.839117 2 C s 237 3.100020 10 C s
315 -2.434708 15 H s 44 2.301536 2 C px
198 -1.843147 8 N s 15 1.763493 1 C px
295 -1.730032 13 H s 239 1.418305 10 C py
Vector 43 Occ=0.000000D+00 E= 5.321669D-02
MO Center= -1.2D+00, 1.8D-01, -5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.253450 14 H s 295 3.084909 13 H s
17 -1.732925 1 C pz 46 1.731503 2 C pz
75 -1.313193 3 C pz 240 -1.004329 10 C pz
143 -0.988924 6 C pz 201 0.580110 8 N pz
104 0.399855 4 N pz 14 0.303408 1 C s
Vector 44 Occ=0.000000D+00 E= 6.805519D-02
MO Center= -4.6D-01, 2.9D-01, 2.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.539679 1 C pz 295 -1.380033 13 H s
75 1.274833 3 C pz 305 1.079197 14 H s
143 -0.958128 6 C pz 240 -0.834073 10 C pz
46 -0.811870 2 C pz 43 0.759691 2 C s
285 0.418984 12 H s 14 -0.414028 1 C s
Vector 45 Occ=0.000000D+00 E= 7.216767D-02
MO Center= 5.4D-01, 3.0D-01, 2.5D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.781103 15 H s 43 5.459456 2 C s
285 4.126515 12 H s 72 3.193768 3 C s
74 3.139138 3 C py 101 -2.827061 4 N s
141 -2.770135 6 C px 14 -2.481920 1 C s
44 -1.683519 2 C px 198 -1.569306 8 N s
Vector 46 Occ=0.000000D+00 E= 7.379568D-02
MO Center= -6.4D-01, 7.6D-01, 5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.058134 2 C s 14 -18.296787 1 C s
237 -8.551343 10 C s 44 -8.447336 2 C px
72 6.018563 3 C s 15 -4.925750 1 C px
73 3.190376 3 C px 45 -3.039217 2 C py
101 -3.047196 4 N s 140 2.871249 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233222D-02
MO Center= -1.1D+00, 9.5D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.701893 1 C s 43 -15.497546 2 C s
237 8.857697 10 C s 44 7.734573 2 C px
315 -7.638777 15 H s 74 7.180222 3 C py
15 5.509653 1 C px 239 5.198940 10 C py
140 -5.076016 6 C s 45 2.118552 2 C py
Vector 48 Occ=0.000000D+00 E= 9.321827D-02
MO Center= -5.7D-01, 1.8D+00, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.944543 6 C s 315 -4.871445 15 H s
74 4.499748 3 C py 73 -3.008641 3 C px
120 -2.790742 5 H s 101 -2.406231 4 N s
72 2.261480 3 C s 238 -1.931863 10 C px
237 1.839861 10 C s 44 1.668096 2 C px
Vector 49 Occ=0.000000D+00 E= 9.825470D-02
MO Center= -7.8D-01, 2.8D-01, 2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.906124 1 C pz 46 -1.081544 2 C pz
294 -1.029937 13 H s 295 -0.987703 13 H s
304 0.971181 14 H s 305 0.703932 14 H s
43 -0.555428 2 C s 73 -0.506619 3 C px
236 -0.446616 10 C pz 140 0.442261 6 C s
Vector 50 Occ=0.000000D+00 E= 1.085500D-01
MO Center= 6.7D-02, -4.1D-01, -7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.833251 8 N s 101 -7.016252 4 N s
73 6.976246 3 C px 43 5.478247 2 C s
14 -5.228054 1 C s 140 -5.204389 6 C s
237 -4.942565 10 C s 120 -4.136356 5 H s
45 4.081674 2 C py 217 3.168137 9 H s
Vector 51 Occ=0.000000D+00 E= 1.126884D-01
MO Center= 8.0D-02, -5.2D-01, 1.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.805765 14 H s 295 -2.727055 13 H s
240 2.654344 10 C pz 143 -1.674201 6 C pz
17 1.649317 1 C pz 46 -1.539933 2 C pz
75 0.925507 3 C pz 238 0.606616 10 C px
14 -0.509894 1 C s 43 0.484931 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141587D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.121590 1 C s 43 -9.386132 2 C s
238 -6.295536 10 C px 285 -4.029656 12 H s
237 3.890128 10 C s 217 3.750610 9 H s
198 3.671067 8 N s 45 3.509790 2 C py
295 -2.669189 13 H s 305 -2.473944 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198650D-01
MO Center= 2.8D-01, 3.4D-01, 5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.266591 1 C s 140 -7.429766 6 C s
73 6.117854 3 C px 237 4.661467 10 C s
141 4.283085 6 C px 142 -4.256229 6 C py
74 3.399697 3 C py 72 2.811903 3 C s
315 -2.664652 15 H s 266 -2.164085 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222213D-01
MO Center= -1.1D+00, 5.6D-01, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.501373 1 C pz 295 -4.287835 13 H s
305 4.060509 14 H s 43 -3.158587 2 C s
46 -1.470258 2 C pz 14 1.359823 1 C s
45 1.196253 2 C py 143 1.170085 6 C pz
140 1.160446 6 C s 238 -1.106419 10 C px
Vector 55 Occ=0.000000D+00 E= 1.267448D-01
MO Center= -3.4D-01, -3.9D-01, 6.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.257749 2 C s 14 -13.758627 1 C s
238 9.452355 10 C px 45 -9.134626 2 C py
44 -7.633332 2 C px 142 5.357095 6 C py
72 4.572635 3 C s 15 -4.279625 1 C px
285 -3.792702 12 H s 237 -3.169937 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335210D-01
MO Center= 1.6D-01, -2.0D-01, -3.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.367757 1 C s 140 -7.647187 6 C s
315 4.408880 15 H s 141 4.352602 6 C px
73 4.314195 3 C px 237 4.078377 10 C s
120 -3.541560 5 H s 238 3.405700 10 C px
16 -3.206274 1 C py 305 -2.984860 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417780D-01
MO Center= 7.9D-02, 8.7D-01, -1.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.802533 2 C s 14 -11.073018 1 C s
315 -8.785135 15 H s 72 8.677847 3 C s
74 5.456080 3 C py 103 -5.337078 4 N py
217 -4.131079 9 H s 68 -3.912783 3 C s
142 -3.649565 6 C py 285 3.443824 12 H s
Vector 58 Occ=0.000000D+00 E= 1.441986D-01
MO Center= -9.8D-01, -3.4D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.704999 2 C pz 240 -3.548989 10 C pz
75 -3.212146 3 C pz 17 -2.466473 1 C pz
43 -1.244644 2 C s 14 1.061348 1 C s
315 0.941708 15 H s 44 0.759186 2 C px
143 0.719848 6 C pz 74 -0.672712 3 C py
Vector 59 Occ=0.000000D+00 E= 1.532903D-01
MO Center= -1.4D+00, 4.0D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.462256 2 C s 14 11.796101 1 C s
140 7.778902 6 C s 285 -6.680747 12 H s
16 4.780911 1 C py 73 4.622144 3 C px
72 -4.447087 3 C s 315 3.896538 15 H s
101 -3.089239 4 N s 237 2.848947 10 C s
Vector 60 Occ=0.000000D+00 E= 1.617003D-01
MO Center= -9.2D-01, 7.9D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.971253 2 C s 285 -6.970998 12 H s
315 6.569151 15 H s 74 -6.428059 3 C py
14 -5.793263 1 C s 140 -5.469841 6 C s
15 -4.887889 1 C px 142 -4.087988 6 C py
101 3.868067 4 N s 102 3.572941 4 N px
Vector 61 Occ=0.000000D+00 E= 1.726938D-01
MO Center= -8.2D-01, -2.1D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.036982 2 C s 14 -19.819930 1 C s
44 -10.572374 2 C px 237 -9.555851 10 C s
239 -6.237993 10 C py 15 -5.469843 1 C px
140 5.230102 6 C s 72 5.090537 3 C s
142 -5.030154 6 C py 74 -3.855305 3 C py
Vector 62 Occ=0.000000D+00 E= 1.740024D-01
MO Center= -1.3D+00, 8.9D-02, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.813778 2 C s 14 -8.343746 1 C s
305 -5.186527 14 H s 44 -4.847669 2 C px
295 4.416219 13 H s 237 -4.142858 10 C s
17 -3.697076 1 C pz 239 -2.748305 10 C py
15 -2.379135 1 C px 72 2.249643 3 C s
Vector 63 Occ=0.000000D+00 E= 1.809690D-01
MO Center= -5.0D-01, -1.4D-01, -4.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.069250 1 C s 43 -11.023942 2 C s
238 8.772185 10 C px 45 7.182690 2 C py
198 -6.975589 8 N s 15 6.229172 1 C px
16 -5.897261 1 C py 285 5.143109 12 H s
237 5.035807 10 C s 142 -3.719739 6 C py
Vector 64 Occ=0.000000D+00 E= 1.960080D-01
MO Center= -6.1D-01, 3.4D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -40.974426 2 C s 14 38.489475 1 C s
44 21.282591 2 C px 237 19.667669 10 C s
15 8.624946 1 C px 45 6.924270 2 C py
72 -6.674817 3 C s 238 -6.472933 10 C px
239 6.238926 10 C py 140 -4.591371 6 C s
Vector 65 Occ=0.000000D+00 E= 1.980234D-01
MO Center= 4.7D-01, 4.5D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.516971 4 N s 140 -7.491379 6 C s
198 6.876196 8 N s 14 -5.806230 1 C s
136 -5.205932 6 C s 73 -4.703105 3 C px
43 4.664469 2 C s 74 4.500921 3 C py
315 -4.207160 15 H s 39 3.157229 2 C s
Vector 66 Occ=0.000000D+00 E= 2.002222D-01
MO Center= -1.1D+00, 1.7D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.948899 2 C s 14 8.887085 1 C s
44 5.243078 2 C px 237 4.750654 10 C s
15 2.168104 1 C px 294 -2.178354 13 H s
101 -2.104932 4 N s 304 2.113575 14 H s
75 -2.029520 3 C pz 240 1.751502 10 C pz
Vector 67 Occ=0.000000D+00 E= 2.055619D-01
MO Center= -1.4D+00, 1.9D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.098295 1 C s 43 -66.784695 2 C s
237 31.263878 10 C s 44 29.066517 2 C px
15 14.734365 1 C px 72 -14.191242 3 C s
45 13.121781 2 C py 140 -11.503251 6 C s
239 5.215643 10 C py 199 5.113663 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117512D-01
MO Center= 3.3D-02, 2.4D-01, 4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 15.492994 6 C s 14 -13.543629 1 C s
238 -11.204806 10 C px 73 -9.645722 3 C px
72 -6.754995 3 C s 237 -6.591557 10 C s
198 5.845633 8 N s 74 -5.774808 3 C py
15 -5.746066 1 C px 102 -5.538390 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127898D-01
MO Center= 8.1D-01, -1.1D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.259911 1 C s 43 -6.857515 2 C s
237 4.870041 10 C s 140 -4.289795 6 C s
44 3.525226 2 C px 201 -3.016488 8 N pz
15 2.946484 1 C px 46 -2.717392 2 C pz
104 -2.399244 4 N pz 73 2.302651 3 C px
Vector 70 Occ=0.000000D+00 E= 2.344994D-01
MO Center= 3.5D-02, 7.7D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.682643 1 C s 43 -20.167552 2 C s
140 -17.103348 6 C s 73 8.517642 3 C px
44 6.691380 2 C px 45 6.702842 2 C py
15 6.572925 1 C px 72 -6.210183 3 C s
198 6.094017 8 N s 315 5.992293 15 H s
Vector 71 Occ=0.000000D+00 E= 2.408936D-01
MO Center= 1.0D-01, 9.4D-02, 8.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.014938 4 N s 74 5.932932 3 C py
315 -5.331518 15 H s 73 -4.437963 3 C px
136 -4.075809 6 C s 14 -3.955368 1 C s
45 -3.286410 2 C py 238 -2.534111 10 C px
198 2.293479 8 N s 44 2.016523 2 C px
Vector 72 Occ=0.000000D+00 E= 2.437996D-01
MO Center= -4.9D-01, -1.3D-01, 5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.717769 1 C s 43 -21.375424 2 C s
73 8.599592 3 C px 45 7.709301 2 C py
44 7.652224 2 C px 237 7.162092 10 C s
140 -6.527076 6 C s 200 -6.396866 8 N py
15 6.348181 1 C px 238 -5.874235 10 C px
Vector 73 Occ=0.000000D+00 E= 2.609956D-01
MO Center= -8.0D-02, 3.8D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.938846 2 C s 14 -12.531850 1 C s
140 -8.779514 6 C s 238 6.774795 10 C px
198 -5.792717 8 N s 237 -5.670315 10 C s
74 -5.456369 3 C py 44 -4.636040 2 C px
285 4.284540 12 H s 72 3.848317 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630498D-01
MO Center= 1.5D+00, -3.9D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.350959 2 C s 14 -4.210236 1 C s
44 -2.525767 2 C px 46 -2.138124 2 C pz
237 -1.922831 10 C s 240 1.930328 10 C pz
172 -1.889682 7 O pz 143 1.841429 6 C pz
17 1.546995 1 C pz 45 -1.332104 2 C py
Vector 75 Occ=0.000000D+00 E= 2.715955D-01
MO Center= 7.2D-01, -2.3D-01, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.176740 2 C s 14 -14.805056 1 C s
44 -12.039646 2 C px 198 9.813000 8 N s
237 -9.214590 10 C s 238 6.858773 10 C px
45 -6.303793 2 C py 101 -6.310513 4 N s
140 -5.629738 6 C s 73 5.102568 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865661D-01
MO Center= 8.5D-01, 7.0D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.228965 4 N s 198 -10.004574 8 N s
238 6.959905 10 C px 74 -6.222278 3 C py
72 -6.071588 3 C s 73 -5.352019 3 C px
315 5.234816 15 H s 43 -4.307651 2 C s
103 3.666814 4 N py 102 -3.626677 4 N px
Vector 77 Occ=0.000000D+00 E= 2.982916D-01
MO Center= 5.0D-01, 8.4D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.092614 8 N s 74 -13.342126 3 C py
315 11.159714 15 H s 14 -9.924431 1 C s
103 8.740288 4 N py 237 -7.900561 10 C s
238 -6.171364 10 C px 45 4.764591 2 C py
119 -4.507011 5 H s 216 -4.422596 9 H s
Vector 78 Occ=0.000000D+00 E= 3.031080D-01
MO Center= -3.8D-01, -6.7D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.959742 1 C s 238 8.849771 10 C px
198 -5.793113 8 N s 74 5.404340 3 C py
216 5.423854 9 H s 200 5.363916 8 N py
140 -4.880672 6 C s 15 4.811536 1 C px
199 -4.596790 8 N px 237 4.544104 10 C s
Vector 79 Occ=0.000000D+00 E= 3.042678D-01
MO Center= -2.5D-01, -1.4D+00, -1.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.642032 3 C px 140 -9.418998 6 C s
45 8.163610 2 C py 101 -8.044593 4 N s
14 7.824366 1 C s 239 -6.518685 10 C py
233 -6.363084 10 C s 198 5.743369 8 N s
136 -5.478654 6 C s 141 5.164749 6 C px
Vector 80 Occ=0.000000D+00 E= 3.177141D-01
MO Center= 1.8D-02, -8.0D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.945343 2 C px 101 -4.753265 4 N s
240 -4.102585 10 C pz 43 -3.920188 2 C s
10 -3.761094 1 C s 140 -3.732363 6 C s
103 -2.780224 4 N py 119 2.685257 5 H s
15 2.619945 1 C px 46 2.601863 2 C pz
Vector 81 Occ=0.000000D+00 E= 3.186976D-01
MO Center= -1.4D-01, -1.3D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.066524 2 C px 43 -8.778925 2 C s
101 -6.421111 4 N s 14 6.085830 1 C s
140 -5.620261 6 C s 103 -4.966886 4 N py
10 -4.863265 1 C s 119 4.521861 5 H s
15 4.149770 1 C px 237 4.071178 10 C s
Vector 82 Occ=0.000000D+00 E= 3.282800D-01
MO Center= 1.5D-01, 1.4D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.482780 1 C s 43 -16.769873 2 C s
237 9.251449 10 C s 142 7.841957 6 C py
199 6.463389 8 N px 72 -5.551916 3 C s
102 -5.218803 4 N px 39 -4.347384 2 C s
10 3.845994 1 C s 103 -3.843307 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412902D-01
MO Center= 1.2D+00, -8.7D-02, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.679808 1 C s 140 -25.898231 6 C s
43 -22.504444 2 C s 44 19.641026 2 C px
237 18.370845 10 C s 141 11.127829 6 C px
15 6.664666 1 C px 45 5.532144 2 C py
39 -4.469619 2 C s 199 4.192698 8 N px
Vector 84 Occ=0.000000D+00 E= 3.573855D-01
MO Center= 2.8D-01, -1.5D-01, -9.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.693562 2 C s 14 -15.231384 1 C s
238 12.176059 10 C px 72 7.858762 3 C s
140 -6.625473 6 C s 44 -5.754177 2 C px
102 5.764649 4 N px 200 5.551062 8 N py
169 -5.262009 7 O s 74 4.991409 3 C py
Vector 85 Occ=0.000000D+00 E= 3.643305D-01
MO Center= -4.1D-01, -4.2D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -8.018711 11 O s 74 7.915720 3 C py
200 -7.300100 8 N py 14 5.872869 1 C s
103 -5.882608 4 N py 45 -5.819906 2 C py
198 5.412468 8 N s 216 -5.411571 9 H s
142 4.905419 6 C py 237 4.615067 10 C s
Vector 86 Occ=0.000000D+00 E= 3.701062D-01
MO Center= 1.1D-01, -3.0D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.301961 2 C s 14 -15.108250 1 C s
103 -9.554541 4 N py 44 -9.383726 2 C px
200 -8.053946 8 N py 237 -7.932251 10 C s
45 -6.321679 2 C py 238 6.341076 10 C px
72 5.659003 3 C s 198 -5.584095 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959264D-01
MO Center= 2.5D-01, -2.3D-01, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.222508 2 C s 74 -6.946503 3 C py
169 -5.984419 7 O s 73 5.671003 3 C px
315 5.564916 15 H s 44 -5.422198 2 C px
239 -5.048122 10 C py 266 -4.646821 11 O s
198 3.863734 8 N s 39 -3.711612 2 C s
Vector 88 Occ=0.000000D+00 E= 4.201187D-01
MO Center= 3.4D-01, -4.5D-01, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.992814 2 C s 14 36.554947 1 C s
44 17.542292 2 C px 237 16.323043 10 C s
169 10.760414 7 O s 72 -9.620982 3 C s
15 8.010500 1 C px 140 -7.652913 6 C s
45 6.612133 2 C py 266 -5.976278 11 O s
Vector 89 Occ=0.000000D+00 E= 4.235608D-01
MO Center= -2.0D+00, 5.1D-01, 9.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.209841 1 C pz 43 -2.720544 2 C s
305 2.106374 14 H s 295 -1.953331 13 H s
304 1.908814 14 H s 294 -1.862737 13 H s
14 1.615688 1 C s 46 -1.275911 2 C pz
233 -1.215231 10 C s 44 1.173826 2 C px
Vector 90 Occ=0.000000D+00 E= 4.478654D-01
MO Center= -7.3D-01, 4.4D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.089780 2 C s 68 -8.951796 3 C s
233 8.697035 10 C s 14 -8.439228 1 C s
72 6.449689 3 C s 101 6.432366 4 N s
198 -5.682824 8 N s 39 5.549723 2 C s
103 -4.955807 4 N py 44 -4.865528 2 C px
Vector 91 Occ=0.000000D+00 E= 4.532786D-01
MO Center= -1.1D+00, -1.6D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.442236 1 C s 43 -47.411396 2 C s
237 23.226651 10 C s 44 20.601210 2 C px
140 -11.860816 6 C s 15 11.294733 1 C px
45 10.678452 2 C py 39 9.250917 2 C s
72 -8.095367 3 C s 10 7.293987 1 C s
Vector 92 Occ=0.000000D+00 E= 4.604454D-01
MO Center= 3.7D-01, 2.0D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.489251 3 C s 199 7.659503 8 N px
233 7.008192 10 C s 10 -4.791428 1 C s
14 4.476683 1 C s 73 4.191913 3 C px
102 4.149659 4 N px 266 4.147826 11 O s
140 -3.990404 6 C s 119 -3.570903 5 H s
Vector 93 Occ=0.000000D+00 E= 4.717493D-01
MO Center= -8.8D-01, 4.3D-01, 2.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.275473 2 C s 14 -5.131910 1 C s
68 3.397180 3 C s 44 -3.280888 2 C px
136 -3.250995 6 C s 237 -2.789282 10 C s
198 2.524640 8 N s 10 -2.141743 1 C s
45 -1.825272 2 C py 17 -1.767429 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.878761D-01
MO Center= -2.0D+00, 7.6D-03, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.554919 1 C s 43 -12.997465 2 C s
238 -6.830530 10 C px 136 -6.324683 6 C s
266 -5.721782 11 O s 237 5.497538 10 C s
233 5.067210 10 C s 44 4.821968 2 C px
16 4.612863 1 C py 285 -4.372258 12 H s
Vector 95 Occ=0.000000D+00 E= 5.072629D-01
MO Center= -7.0D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.506019 2 C s 39 6.136480 2 C s
102 3.786583 4 N px 238 3.625627 10 C px
140 -3.582155 6 C s 73 3.534612 3 C px
69 3.513503 3 C px 136 3.329892 6 C s
101 -3.234919 4 N s 41 2.927774 2 C py
Vector 96 Occ=0.000000D+00 E= 5.185650D-01
MO Center= -1.7D+00, 1.5D-01, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.357966 2 C s 14 -5.199521 1 C s
44 -4.079549 2 C px 46 -2.964838 2 C pz
237 -2.869725 10 C s 140 -2.522185 6 C s
17 2.324351 1 C pz 136 -2.234301 6 C s
238 2.234520 10 C px 13 -2.210643 1 C pz
Vector 97 Occ=0.000000D+00 E= 5.236395D-01
MO Center= -1.0D+00, 1.2D+00, 1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.061220 2 C s 14 -3.316503 1 C s
44 -1.784916 2 C px 71 1.745942 3 C pz
237 -1.489446 10 C s 304 1.496382 14 H s
294 -1.404500 13 H s 136 -1.196184 6 C s
75 -1.167724 3 C pz 45 -1.081139 2 C py
Vector 98 Occ=0.000000D+00 E= 5.305604D-01
MO Center= -4.7D-01, 1.7D-01, 1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.400930 2 C s 14 -17.637100 1 C s
44 -10.962207 2 C px 136 -9.285232 6 C s
237 -8.249878 10 C s 45 -6.615882 2 C py
101 6.543350 4 N s 200 6.278288 8 N py
68 -6.164482 3 C s 140 -5.929295 6 C s
Vector 99 Occ=0.000000D+00 E= 5.363007D-01
MO Center= -5.3D-01, 8.5D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.458655 10 C s 73 -9.042536 3 C px
101 8.390316 4 N s 140 8.029439 6 C s
198 -7.417179 8 N s 68 -7.282936 3 C s
136 6.404451 6 C s 314 -4.878036 15 H s
103 4.635905 4 N py 45 -4.541025 2 C py
Vector 100 Occ=0.000000D+00 E= 5.573464D-01
MO Center= -2.2D+00, 7.8D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.308119 2 C s 10 -19.188272 1 C s
14 -19.009394 1 C s 237 -9.992938 10 C s
44 -8.186424 2 C px 101 -6.166775 4 N s
72 6.067434 3 C s 6 5.976927 1 C s
68 5.103641 3 C s 239 -4.816651 10 C py
Vector 101 Occ=0.000000D+00 E= 5.646586D-01
MO Center= -1.5D-01, -1.3D-01, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.357378 2 C s 14 -10.773650 1 C s
101 -9.592370 4 N s 44 -8.648691 2 C px
198 -8.244982 8 N s 238 7.269651 10 C px
68 6.024741 3 C s 72 5.758011 3 C s
233 5.677723 10 C s 119 5.119999 5 H s
Vector 102 Occ=0.000000D+00 E= 5.743516D-01
MO Center= -1.1D+00, -3.6D-01, 7.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.814297 2 C s 14 -2.571720 1 C s
44 -2.443866 2 C px 13 2.356521 1 C pz
101 -2.305740 4 N s 305 -2.215815 14 H s
198 -2.164776 8 N s 294 -2.025331 13 H s
295 1.960060 13 H s 238 1.928331 10 C px
Vector 103 Occ=0.000000D+00 E= 5.850467D-01
MO Center= -2.5D-01, -7.3D-02, 1.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.896122 2 C s 14 -3.658733 1 C s
44 -2.765880 2 C px 198 -2.211575 8 N s
13 -2.192083 1 C pz 39 -2.027140 2 C s
238 1.970209 10 C px 72 1.813142 3 C s
101 -1.722211 4 N s 237 -1.709067 10 C s
Vector 104 Occ=0.000000D+00 E= 5.915276D-01
MO Center= -1.3D+00, -1.3D-01, 5.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.110366 10 C s 198 -7.863678 8 N s
39 -6.717628 2 C s 12 3.340030 1 C py
136 3.036957 6 C s 238 2.911010 10 C px
229 -2.828997 10 C s 194 -2.520161 8 N s
140 2.227899 6 C s 284 -2.123852 12 H s
Vector 105 Occ=0.000000D+00 E= 6.001444D-01
MO Center= -7.7D-01, 1.7D+00, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.118693 3 C s 74 10.572879 3 C py
101 -8.475588 4 N s 14 7.867512 1 C s
237 7.773987 10 C s 43 -7.311259 2 C s
140 7.270753 6 C s 314 -6.859926 15 H s
315 -6.352238 15 H s 136 5.647558 6 C s
Vector 106 Occ=0.000000D+00 E= 6.104378D-01
MO Center= 1.3D-01, 2.7D-01, -7.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.293290 2 C s 136 -4.063364 6 C s
14 -3.545351 1 C s 74 2.453813 3 C py
103 -1.962902 4 N py 101 1.886861 4 N s
315 -1.853594 15 H s 237 -1.843474 10 C s
44 -1.617097 2 C px 39 1.600399 2 C s
Vector 107 Occ=0.000000D+00 E= 6.143305D-01
MO Center= -3.7D-01, 9.9D-02, 9.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.140603 6 C s 14 14.955715 1 C s
43 -14.686847 2 C s 39 -9.534124 2 C s
198 -8.330579 8 N s 237 7.500908 10 C s
10 7.052581 1 C s 45 6.165460 2 C py
101 -5.397224 4 N s 44 5.089325 2 C px
Vector 108 Occ=0.000000D+00 E= 6.231175D-01
MO Center= -8.1D-01, 2.9D-01, -1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.929653 2 C s 14 3.585661 1 C s
237 1.917928 10 C s 42 -1.894678 2 C pz
46 1.894772 2 C pz 44 1.683571 2 C px
199 1.463777 8 N px 72 -1.329903 3 C s
103 1.331511 4 N py 101 -1.254689 4 N s
Vector 109 Occ=0.000000D+00 E= 6.336283D-01
MO Center= 8.3D-01, 5.0D-01, 6.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.278896 2 C s 14 -13.426696 1 C s
136 -9.021668 6 C s 199 -8.035474 8 N px
102 7.392324 4 N px 44 -7.104902 2 C px
237 -7.034985 10 C s 142 -6.897882 6 C py
72 6.773069 3 C s 198 -5.688434 8 N s
Vector 110 Occ=0.000000D+00 E= 6.415067D-01
MO Center= 6.8D-01, 2.5D-01, -6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.127332 6 C s 10 -9.965464 1 C s
39 9.888187 2 C s 14 -8.788960 1 C s
140 7.500125 6 C s 169 -5.754438 7 O s
132 -5.532860 6 C s 238 -3.891979 10 C px
200 -3.399733 8 N py 304 3.413264 14 H s
Vector 111 Occ=0.000000D+00 E= 6.569755D-01
MO Center= 1.5D-01, 8.9D-02, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.311401 10 C s 43 12.568578 2 C s
68 9.020278 3 C s 101 -7.962444 4 N s
238 7.044778 10 C px 72 4.975635 3 C s
198 -4.480560 8 N s 229 -4.456107 10 C s
44 -4.416505 2 C px 199 4.211581 8 N px
Vector 112 Occ=0.000000D+00 E= 6.691226D-01
MO Center= -5.8D-01, -2.5D-01, 7.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.447127 2 C s 10 9.216385 1 C s
266 -6.389875 11 O s 233 5.878041 10 C s
74 5.794302 3 C py 40 4.635661 2 C px
45 -3.994537 2 C py 68 3.899497 3 C s
234 -3.798291 10 C px 314 -3.620230 15 H s
Vector 113 Occ=0.000000D+00 E= 6.833365D-01
MO Center= -3.9D-01, -3.4D-02, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.103063 10 C s 39 10.407739 2 C s
14 -6.779124 1 C s 200 6.799349 8 N py
103 6.015782 4 N py 44 5.853550 2 C px
119 -5.553663 5 H s 216 5.120437 9 H s
40 4.780279 2 C px 140 -4.770133 6 C s
Vector 114 Occ=0.000000D+00 E= 6.916790D-01
MO Center= 1.5D-01, 7.6D-01, -2.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 4.294331 2 C px 68 -3.705790 3 C s
39 2.496085 2 C s 137 -2.394571 6 C px
304 2.337649 14 H s 238 -2.019395 10 C px
41 1.981441 2 C py 140 -1.888815 6 C s
14 -1.863321 1 C s 101 -1.857928 4 N s
Vector 115 Occ=0.000000D+00 E= 6.968218D-01
MO Center= -2.4D-01, 3.4D-01, 8.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.221041 8 N py 216 7.593750 9 H s
103 6.800277 4 N py 68 6.699101 3 C s
238 6.352440 10 C px 119 -6.288392 5 H s
10 -5.578658 1 C s 233 -5.462415 10 C s
101 5.303953 4 N s 198 -4.945603 8 N s
Vector 116 Occ=0.000000D+00 E= 7.106939D-01
MO Center= 3.0D-01, -5.9D-01, -5.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.937128 8 N s 46 -1.832091 2 C pz
14 1.733827 1 C s 201 -1.725119 8 N pz
240 1.529095 10 C pz 140 -1.337525 6 C s
97 -1.027619 4 N s 139 1.013987 6 C pz
233 1.012590 10 C s 13 -0.945387 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.121544D-01
MO Center= 3.3D-01, -1.2D-01, -1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.641484 8 N s 39 7.892658 2 C s
140 -6.295448 6 C s 68 -5.566268 3 C s
101 -5.445496 4 N s 41 5.379173 2 C py
70 4.625257 3 C py 97 -4.582277 4 N s
10 -3.938150 1 C s 138 3.768381 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350719D-01
MO Center= 7.7D-01, 2.7D-01, -4.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.618202 1 C s 43 -18.112181 2 C s
140 -13.668398 6 C s 237 12.706195 10 C s
44 11.236952 2 C px 198 -6.619108 8 N s
101 6.382401 4 N s 233 6.295347 10 C s
15 5.346025 1 C px 68 5.296596 3 C s
Vector 119 Occ=0.000000D+00 E= 7.510264D-01
MO Center= 9.0D-02, -6.9D-02, 3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.042296 2 C s 68 -12.698727 3 C s
43 12.234000 2 C s 198 -7.497180 8 N s
40 7.373236 2 C px 103 -7.361566 4 N py
97 6.823686 4 N s 235 -6.701001 10 C py
72 5.876018 3 C s 74 5.734311 3 C py
Vector 120 Occ=0.000000D+00 E= 7.708872D-01
MO Center= 3.8D-01, 1.3D-02, -6.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.188020 8 N s 68 1.869521 3 C s
101 -1.676972 4 N s 39 -1.535858 2 C s
103 1.234502 4 N py 46 -1.212489 2 C pz
240 1.121623 10 C pz 201 -1.112372 8 N pz
17 1.050232 1 C pz 154 -0.956878 6 C dyz
Vector 121 Occ=0.000000D+00 E= 7.777275D-01
MO Center= 3.3D-01, 1.2D+00, -8.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.080120 4 N pz 101 -1.359178 4 N s
100 -1.144367 4 N pz 42 1.109394 2 C pz
198 1.103064 8 N s 75 -1.088598 3 C pz
71 -1.020375 3 C pz 97 0.925009 4 N s
143 -0.904748 6 C pz 236 -0.763552 10 C pz
Vector 122 Occ=0.000000D+00 E= 7.919993D-01
MO Center= 4.6D-01, 6.4D-01, 6.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.097854 8 N s 101 14.058257 4 N s
68 -9.617054 3 C s 103 -8.610532 4 N py
97 -8.119733 4 N s 233 5.826316 10 C s
45 -5.738757 2 C py 199 5.333576 8 N px
119 5.268736 5 H s 70 5.121472 3 C py
Vector 123 Occ=0.000000D+00 E= 8.098727D-01
MO Center= 4.9D-02, -1.4D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.982085 1 C s 43 -8.131807 2 C s
10 -5.234957 1 C s 101 -4.507290 4 N s
44 4.119669 2 C px 39 4.029632 2 C s
237 3.632575 10 C s 40 -3.503883 2 C px
169 3.059438 7 O s 97 2.967840 4 N s
Vector 124 Occ=0.000000D+00 E= 8.126753D-01
MO Center= -1.3D-01, 2.9D-01, 2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.919278 1 C s 43 -14.647479 2 C s
39 9.372699 2 C s 10 -8.426916 1 C s
44 7.606517 2 C px 237 7.637687 10 C s
101 -6.486788 4 N s 97 5.742106 4 N s
233 -5.553064 10 C s 140 -5.089611 6 C s
Vector 125 Occ=0.000000D+00 E= 8.335121D-01
MO Center= -1.5D+00, 2.2D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.375853 10 C s 101 1.756985 4 N s
198 -1.666223 8 N s 97 -1.475764 4 N s
41 1.247326 2 C py 200 -1.242453 8 N py
140 1.123419 6 C s 194 1.062374 8 N s
45 -0.897382 2 C py 266 -0.865381 11 O s
Vector 126 Occ=0.000000D+00 E= 8.409209D-01
MO Center= -2.4D-01, 1.1D-01, 2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.235038 2 C s 233 -10.551300 10 C s
140 -6.148792 6 C s 14 6.049695 1 C s
10 -4.865439 1 C s 97 4.445888 4 N s
73 4.216450 3 C px 169 -3.829723 7 O s
41 -3.763647 2 C py 200 3.707466 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584743D-01
MO Center= -3.0D-01, 6.0D-01, 2.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.762792 1 C s 69 -6.896667 3 C px
39 -6.472184 2 C s 138 5.965621 6 C py
234 5.489510 10 C px 198 5.414904 8 N s
41 -4.945222 2 C py 98 -4.525585 4 N px
40 4.106694 2 C px 97 4.019714 4 N s
Vector 128 Occ=0.000000D+00 E= 8.928145D-01
MO Center= -6.8D-01, 2.3D-01, 8.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.622996 10 C py 43 -1.324967 2 C s
262 1.316536 11 O s 14 1.228556 1 C s
39 -1.220661 2 C s 97 1.068205 4 N s
266 1.064643 11 O s 100 -0.892143 4 N pz
138 -0.884851 6 C py 152 0.885559 6 C dxz
Vector 129 Occ=0.000000D+00 E= 9.029020D-01
MO Center= 1.0D-01, -9.1D-02, -7.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.004327 8 N s 10 8.458174 1 C s
97 7.771154 4 N s 266 5.904060 11 O s
262 5.439087 11 O s 235 5.331414 10 C py
233 -4.942903 10 C s 138 -4.382837 6 C py
39 -4.329922 2 C s 234 4.307183 10 C px
Vector 130 Occ=0.000000D+00 E= 9.175314D-01
MO Center= -4.1D-01, -9.0D-02, 3.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.152980 8 N s 14 5.797082 1 C s
138 4.497685 6 C py 43 -4.062140 2 C s
237 3.951206 10 C s 233 -3.668506 10 C s
97 -3.646501 4 N s 40 3.538465 2 C px
234 -3.360728 10 C px 199 3.104200 8 N px
Vector 131 Occ=0.000000D+00 E= 9.469189D-01
MO Center= 8.6D-02, -2.7D-01, -1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.183994 1 C s 43 -12.871084 2 C s
194 12.320191 8 N s 39 -9.748724 2 C s
234 -8.760643 10 C px 136 -7.622779 6 C s
137 7.505317 6 C px 44 6.871794 2 C px
140 -6.850140 6 C s 10 6.759446 1 C s
Vector 132 Occ=0.000000D+00 E= 9.673099D-01
MO Center= -1.2D+00, 5.1D-01, 9.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.899629 2 C pz 71 -1.491047 3 C pz
86 1.300034 3 C dyz 100 1.114241 4 N pz
236 -0.817160 10 C pz 13 -0.812050 1 C pz
233 -0.688094 10 C s 69 -0.621710 3 C px
197 0.589023 8 N pz 303 -0.575726 14 H s
Vector 133 Occ=0.000000D+00 E= 9.928494D-01
MO Center= -8.8D-02, 2.4D-01, -1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.007560 8 N pz 71 1.336873 3 C pz
154 1.302917 6 C dyz 14 -1.270090 1 C s
100 -1.103252 4 N pz 43 1.008432 2 C s
13 0.929448 1 C pz 28 -0.901217 1 C dyz
39 0.899335 2 C s 249 -0.899739 10 C dxz
Vector 134 Occ=0.000000D+00 E= 9.986671D-01
MO Center= -6.0D-01, 7.0D-01, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.903453 3 C s 97 -10.833762 4 N s
40 -9.436011 2 C px 39 -6.596645 2 C s
234 5.668705 10 C px 41 -5.203406 2 C py
43 4.968985 2 C s 70 -4.958336 3 C py
14 -4.110215 1 C s 169 -4.036943 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019020D+00
MO Center= -6.3D-01, 4.0D-01, 3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.299160 10 C s 10 -8.126144 1 C s
97 -6.909009 4 N s 40 -6.666420 2 C px
136 6.583900 6 C s 69 6.332388 3 C px
41 6.219904 2 C py 68 5.731109 3 C s
235 4.329489 10 C py 102 3.326305 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047115D+00
MO Center= -6.5D-01, 1.0D-01, 9.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.081961 1 C s 40 2.903563 2 C px
233 -2.582855 10 C s 194 1.903659 8 N s
251 -1.682159 10 C dyz 43 -1.447692 2 C s
68 -1.330342 3 C s 41 -1.279191 2 C py
14 1.256592 1 C s 235 -1.258354 10 C py
Vector 137 Occ=0.000000D+00 E= 1.048562D+00
MO Center= -1.2D+00, -1.2D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.742242 2 C px 10 9.008525 1 C s
233 -7.895343 10 C s 194 6.431414 8 N s
68 -5.975398 3 C s 235 -5.047137 10 C py
39 4.348354 2 C s 70 4.109534 3 C py
43 -3.503668 2 C s 169 3.514391 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066708D+00
MO Center= 2.7D-01, -2.2D-01, -3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.761121 1 C pz 100 -1.446828 4 N pz
42 -1.213654 2 C pz 197 -1.102347 8 N pz
168 1.010513 7 O pz 265 0.972215 11 O pz
71 0.870412 3 C pz 139 0.843829 6 C pz
172 -0.835284 7 O pz 152 -0.827805 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094501D+00
MO Center= 4.3D-01, 3.6D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.451729 3 C s 40 -6.453905 2 C px
266 6.044619 11 O s 10 -5.770155 1 C s
70 -5.604813 3 C py 39 -5.567172 2 C s
169 -5.241306 7 O s 238 5.055781 10 C px
235 4.918222 10 C py 140 -4.863413 6 C s
Vector 140 Occ=0.000000D+00 E= 1.105589D+00
MO Center= 3.3D-01, -6.0D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.256168 6 C s 39 -5.940588 2 C s
235 4.196461 10 C py 266 3.345002 11 O s
169 -2.938816 7 O s 141 2.566780 6 C px
196 -2.371689 8 N py 41 2.274541 2 C py
140 -2.250754 6 C s 239 2.224036 10 C py
Vector 141 Occ=0.000000D+00 E= 1.109812D+00
MO Center= -8.8D-01, 1.4D-01, 2.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.255945 1 C pz 293 -1.535030 13 H s
303 1.480691 14 H s 100 1.431491 4 N pz
233 1.355351 10 C s 28 -1.344727 1 C dyz
17 -1.057542 1 C pz 41 1.049881 2 C py
265 0.917594 11 O pz 240 0.912196 10 C pz
Vector 142 Occ=0.000000D+00 E= 1.116313D+00
MO Center= 6.4D-01, 2.7D-01, -8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.685841 10 C s 39 -7.691095 2 C s
235 4.410174 10 C py 41 4.177957 2 C py
40 -4.055808 2 C px 43 -3.812173 2 C s
10 -3.122106 1 C s 262 -3.131364 11 O s
165 2.596271 7 O s 198 -2.582975 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123071D+00
MO Center= -5.0D-02, 5.7D-01, 2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.640633 2 C s 69 1.646470 3 C px
70 1.569082 3 C py 68 -1.506642 3 C s
165 -1.408837 7 O s 262 1.384916 11 O s
13 -1.146341 1 C pz 40 1.108746 2 C px
97 -1.072205 4 N s 168 1.002604 7 O pz
Vector 144 Occ=0.000000D+00 E= 1.136165D+00
MO Center= 1.1D-01, -2.2D-01, 4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.323564 3 C s 43 6.677164 2 C s
39 -5.606177 2 C s 41 -5.312160 2 C py
136 5.335789 6 C s 235 -4.737911 10 C py
70 -4.553610 3 C py 14 -4.306492 1 C s
137 -4.096058 6 C px 233 -4.095435 10 C s
Vector 145 Occ=0.000000D+00 E= 1.140564D+00
MO Center= -2.9D-01, -9.9D-01, -5.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.663144 10 C s 136 8.736215 6 C s
194 -8.151711 8 N s 97 -7.721841 4 N s
266 -4.889146 11 O s 39 -4.453168 2 C s
137 -4.148600 6 C px 41 3.904069 2 C py
196 -3.814427 8 N py 69 3.474233 3 C px
Vector 146 Occ=0.000000D+00 E= 1.172031D+00
MO Center= 1.2D+00, 6.5D-02, -3.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.041231 2 C s 39 1.752079 2 C s
168 1.390400 7 O pz 240 -1.313142 10 C pz
41 1.262259 2 C py 197 1.267136 8 N pz
139 -1.182909 6 C pz 46 1.146621 2 C pz
169 -0.973514 7 O s 172 -0.960863 7 O pz
Vector 147 Occ=0.000000D+00 E= 1.180555D+00
MO Center= 1.1D+00, 4.7D-02, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.025853 2 C s 43 5.247820 2 C s
41 4.925404 2 C py 233 -4.439300 10 C s
194 4.322649 8 N s 69 4.133548 3 C px
73 3.577560 3 C px 169 -3.493882 7 O s
142 -3.360646 6 C py 102 3.252741 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189628D+00
MO Center= -7.0D-01, 5.2D-02, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.754374 1 C s 43 -17.194174 2 C s
136 -8.817498 6 C s 237 7.763475 10 C s
39 7.640053 2 C s 44 7.164403 2 C px
97 6.828926 4 N s 10 6.732856 1 C s
165 6.338368 7 O s 233 -5.480830 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190790D+00
MO Center= -9.5D-01, -8.3D-01, -3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.122408 1 C s 43 -9.629544 2 C s
39 4.562150 2 C s 237 4.516622 10 C s
233 -4.476173 10 C s 136 -4.434437 6 C s
44 4.252358 2 C px 10 4.069238 1 C s
97 3.639547 4 N s 194 3.410516 8 N s
Vector 150 Occ=0.000000D+00 E= 1.216006D+00
MO Center= -2.0D-01, 3.2D-01, 2.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.487846 2 C s 14 21.003315 1 C s
136 11.237179 6 C s 237 10.384674 10 C s
44 9.553265 2 C px 97 -8.407120 4 N s
194 -7.321421 8 N s 233 7.068405 10 C s
10 5.878385 1 C s 41 5.339309 2 C py
Vector 151 Occ=0.000000D+00 E= 1.229980D+00
MO Center= -1.2D+00, -3.3D-01, 4.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.032339 2 C s 233 13.917306 10 C s
14 -12.980560 1 C s 10 -9.227728 1 C s
44 -7.370668 2 C px 41 6.787513 2 C py
235 6.769632 10 C py 237 -6.777806 10 C s
40 -5.414318 2 C px 238 5.144682 10 C px
Vector 152 Occ=0.000000D+00 E= 1.233861D+00
MO Center= -9.2D-01, 8.8D-02, 8.0D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.595704 2 C s 233 -6.132126 10 C s
43 4.931547 2 C s 14 -4.271649 1 C s
136 -3.752154 6 C s 68 -2.959864 3 C s
97 2.951022 4 N s 235 -2.687403 10 C py
237 -2.186988 10 C s 44 -2.136961 2 C px
Vector 153 Occ=0.000000D+00 E= 1.238863D+00
MO Center= -4.1D-01, 1.0D-01, 9.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.120592 2 C s 39 18.827117 2 C s
14 -16.441416 1 C s 233 -14.967897 10 C s
136 -12.450569 6 C s 97 9.016916 4 N s
44 -8.592652 2 C px 237 -8.389228 10 C s
68 -6.443360 3 C s 70 6.418767 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256041D+00
MO Center= -7.0D-01, 2.0D-01, 3.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -9.978237 10 C s 39 9.509778 2 C s
43 -7.363635 2 C s 14 6.132611 1 C s
68 -5.678920 3 C s 41 -5.216714 2 C py
235 -4.412249 10 C py 44 4.067320 2 C px
97 -3.544899 4 N s 64 3.403665 3 C s
Vector 155 Occ=0.000000D+00 E= 1.275453D+00
MO Center= -5.6D-01, 7.0D-01, 9.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.851851 3 C s 39 -11.669215 2 C s
194 -10.585534 8 N s 70 -10.282239 3 C py
40 -9.760335 2 C px 97 -9.356776 4 N s
41 -9.298767 2 C py 101 -9.054077 4 N s
234 6.699360 10 C px 98 6.640771 4 N px
Vector 156 Occ=0.000000D+00 E= 1.280485D+00
MO Center= -7.3D-01, -1.1D-01, 7.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.191109 2 C s 68 -7.044834 3 C s
136 -6.861874 6 C s 43 6.736493 2 C s
262 -6.075088 11 O s 233 5.944641 10 C s
238 5.714087 10 C px 140 -5.581109 6 C s
69 5.525486 3 C px 98 5.188839 4 N px
Vector 157 Occ=0.000000D+00 E= 1.303643D+00
MO Center= -1.0D+00, -6.0D-02, 6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.502140 3 C s 13 -2.139892 1 C pz
97 -1.934414 4 N s 194 -1.811614 8 N s
55 -1.582543 2 C dxz 14 1.339685 1 C s
234 1.339323 10 C px 57 1.302950 2 C dyz
101 -1.252360 4 N s 304 -1.159061 14 H s
Vector 158 Occ=0.000000D+00 E= 1.313177D+00
MO Center= -7.2D-01, -2.1D-01, 5.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.685111 2 C s 136 -10.052121 6 C s
233 9.267038 10 C s 194 7.361193 8 N s
68 -5.425391 3 C s 196 5.089084 8 N py
235 -4.856008 10 C py 262 -4.392950 11 O s
43 3.731987 2 C s 70 3.682497 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340898D+00
MO Center= -5.5D-01, 3.8D-01, 3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.565712 10 C s 43 10.988362 2 C s
68 -8.294789 3 C s 41 7.341267 2 C py
136 -6.036734 6 C s 165 5.474901 7 O s
14 -5.236614 1 C s 103 -4.680306 4 N py
69 4.372111 3 C px 44 -4.343521 2 C px
Vector 160 Occ=0.000000D+00 E= 1.351596D+00
MO Center= 1.2D-01, 1.4D-01, -2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.022550 2 C s 138 -5.451788 6 C py
69 4.849671 3 C px 99 -4.683599 4 N py
41 4.656369 2 C py 137 4.411877 6 C px
199 -4.288647 8 N px 233 -4.250404 10 C s
98 4.189077 4 N px 10 -3.815644 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373209D+00
MO Center= -2.6D-01, -5.3D-02, 2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.021743 2 C s 28 2.219453 1 C dyz
212 -1.218987 8 N dyz 26 -1.196127 1 C dxz
195 -1.144730 8 N px 138 -1.118165 6 C py
234 -1.031154 10 C px 46 -1.007739 2 C pz
233 -0.926981 10 C s 17 0.918128 1 C pz
Vector 162 Occ=0.000000D+00 E= 1.379639D+00
MO Center= -2.9D-01, 5.6D-01, 1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.584423 6 C s 43 -8.954481 2 C s
262 7.908732 11 O s 233 6.934152 10 C s
235 6.755134 10 C py 68 -5.293360 3 C s
14 4.826270 1 C s 165 -4.572383 7 O s
40 -4.228311 2 C px 39 4.004904 2 C s
Vector 163 Occ=0.000000D+00 E= 1.396529D+00
MO Center= 3.6D-01, 9.5D-01, 9.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.867420 3 C s 233 -9.005906 10 C s
119 -6.108456 5 H s 102 5.408488 4 N px
195 -5.377200 8 N px 234 -4.056691 10 C px
199 -3.531925 8 N px 103 3.407831 4 N py
64 -3.310915 3 C s 138 -3.191181 6 C py
Vector 164 Occ=0.000000D+00 E= 1.411214D+00
MO Center= -4.5D-01, -3.2D-01, 8.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.951133 3 C s 39 7.560503 2 C s
136 7.548587 6 C s 43 -6.279815 2 C s
137 -4.896787 6 C px 262 -4.884084 11 O s
216 -4.668137 9 H s 235 -4.604273 10 C py
69 -3.920692 3 C px 14 3.762248 1 C s
Vector 165 Occ=0.000000D+00 E= 1.427253D+00
MO Center= -1.6D+00, -5.4D-02, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.446894 1 C pz 303 2.427920 14 H s
28 -2.410120 1 C dyz 293 -2.419071 13 H s
137 2.226554 6 C px 304 1.828881 14 H s
101 -1.802948 4 N s 165 -1.783770 7 O s
9 1.649948 1 C pz 294 -1.424820 13 H s
Vector 166 Occ=0.000000D+00 E= 1.446914D+00
MO Center= -5.9D-01, -1.1D-02, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.110599 2 C s 233 4.698871 10 C s
216 -4.547033 9 H s 14 -4.007734 1 C s
45 -3.780358 2 C py 198 3.557143 8 N s
68 3.447333 3 C s 195 3.383262 8 N px
136 -3.136272 6 C s 40 3.103828 2 C px
Vector 167 Occ=0.000000D+00 E= 1.454831D+00
MO Center= -3.2D-01, 2.4D-01, 4.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.001380 2 C px 136 11.311905 6 C s
39 9.171970 2 C s 97 8.899455 4 N s
68 -7.451904 3 C s 235 -7.421771 10 C py
70 7.197142 3 C py 194 6.292078 8 N s
266 -6.018600 11 O s 233 5.825214 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468285D+00
MO Center= -7.4D-01, 1.5D-02, 3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.612908 3 C s 136 8.766375 6 C s
101 -7.958590 4 N s 39 -6.365708 2 C s
10 5.381909 1 C s 97 -5.198568 4 N s
233 4.676372 10 C s 195 -3.918826 8 N px
41 -3.731968 2 C py 64 -3.613662 3 C s
Vector 169 Occ=0.000000D+00 E= 1.481187D+00
MO Center= -2.6D-01, 3.1D-01, 2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.067650 3 C s 57 1.988720 2 C dyz
26 1.890457 1 C dxz 28 -1.787003 1 C dyz
84 1.673354 3 C dxz 43 -1.579120 2 C s
39 1.480166 2 C s 86 1.437346 3 C dyz
55 1.406697 2 C dxz 113 1.207508 4 N dxz
Vector 170 Occ=0.000000D+00 E= 1.485931D+00
MO Center= -6.3D-01, 8.1D-01, -9.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.555928 1 C s 43 -7.353505 2 C s
39 6.950579 2 C s 136 -6.729010 6 C s
10 6.470615 1 C s 68 -6.094137 3 C s
74 5.830319 3 C py 103 -5.637104 4 N py
70 5.185598 3 C py 119 4.797369 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492287D+00
MO Center= -3.6D-01, 7.5D-02, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.411932 1 C s 68 3.721428 3 C s
14 3.365652 1 C s 39 -3.107604 2 C s
233 3.117604 10 C s 43 -2.834824 2 C s
237 2.233696 10 C s 303 2.193446 14 H s
28 -2.056312 1 C dyz 6 -1.989968 1 C s
Vector 172 Occ=0.000000D+00 E= 1.510862D+00
MO Center= -9.8D-01, 1.9D-01, 7.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.976453 2 C s 68 -13.544307 3 C s
233 -11.952417 10 C s 10 -11.581071 1 C s
195 -5.553189 8 N px 40 5.493241 2 C px
6 4.116473 1 C s 70 4.112138 3 C py
29 3.892803 1 C dzz 24 3.439547 1 C dxx
Vector 173 Occ=0.000000D+00 E= 1.518981D+00
MO Center= 9.3D-02, 3.9D-02, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.376495 8 N s 233 -8.108295 10 C s
97 -5.549210 4 N s 194 4.886225 8 N s
101 -4.281493 4 N s 14 -4.026798 1 C s
10 -3.657537 1 C s 234 -3.383403 10 C px
237 -3.262636 10 C s 69 3.039768 3 C px
Vector 174 Occ=0.000000D+00 E= 1.525342D+00
MO Center= 1.2D-01, -8.4D-02, -2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.042575 2 C s 68 -10.862609 3 C s
198 -8.930513 8 N s 97 6.444616 4 N s
101 5.984570 4 N s 194 -5.933477 8 N s
40 5.496630 2 C px 138 -5.146645 6 C py
70 4.816821 3 C py 196 -3.532116 8 N py
Vector 175 Occ=0.000000D+00 E= 1.532785D+00
MO Center= 6.4D-01, 3.5D-01, -2.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.704146 6 C s 137 -12.179537 6 C px
165 11.080580 7 O s 97 -10.054355 4 N s
101 -8.666792 4 N s 194 -8.155825 8 N s
68 7.866767 3 C s 195 6.670929 8 N px
99 6.578007 4 N py 132 -5.785258 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565310D+00
MO Center= -1.9D-01, 4.1D-01, 2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.411782 4 N px 41 8.196226 2 C py
233 8.202226 10 C s 69 7.885622 3 C px
235 6.109248 10 C py 138 -5.345391 6 C py
14 -4.768432 1 C s 140 4.382366 6 C s
40 -4.060141 2 C px 99 -3.734018 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591469D+00
MO Center= -1.1D+00, 6.5D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.275551 8 N s 98 -6.164076 4 N px
234 -6.032149 10 C px 41 5.391784 2 C py
40 4.618298 2 C px 140 -4.399668 6 C s
195 -4.137996 8 N px 262 -3.975704 11 O s
165 -3.931786 7 O s 64 -3.819695 3 C s
Vector 178 Occ=0.000000D+00 E= 1.618982D+00
MO Center= -1.2D+00, 1.3D-01, 6.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.348379 10 C s 39 -6.495852 2 C s
40 -6.169970 2 C px 235 6.026632 10 C py
10 -5.417882 1 C s 68 5.404235 3 C s
14 5.192383 1 C s 262 4.973963 11 O s
119 3.185117 5 H s 27 3.074273 1 C dyy
Vector 179 Occ=0.000000D+00 E= 1.619214D+00
MO Center= -4.2D-01, 5.0D-01, 7.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.768892 2 C s 26 -2.761051 1 C dxz
55 -2.725620 2 C dxz 68 -2.723983 3 C s
233 -2.150527 10 C s 86 -1.915860 3 C dyz
235 -1.901031 10 C py 194 1.836011 8 N s
40 1.801329 2 C px 262 -1.564905 11 O s
Vector 180 Occ=0.000000D+00 E= 1.636747D+00
MO Center= -1.1D+00, -2.3D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.391622 2 C s 233 -16.276617 10 C s
68 -15.583535 3 C s 235 -12.855558 10 C py
40 12.480784 2 C px 262 -11.580576 11 O s
194 10.517173 8 N s 198 7.917494 8 N s
234 -7.282210 10 C px 196 6.488375 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675588D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.340651 1 C s 43 -12.329745 2 C s
237 7.436671 10 C s 99 6.538109 4 N py
140 -6.061916 6 C s 137 -5.936787 6 C px
44 4.849439 2 C px 196 -4.057995 8 N py
136 4.029896 6 C s 6 3.739267 1 C s
Vector 182 Occ=0.000000D+00 E= 1.738724D+00
MO Center= 1.2D+00, 3.5D-01, -8.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.204464 6 C s 194 -7.103489 8 N s
137 -6.711418 6 C px 97 -6.446433 4 N s
68 5.863571 3 C s 99 5.520068 4 N py
140 4.894986 6 C s 196 -4.530117 8 N py
14 -4.223828 1 C s 165 4.113918 7 O s
Vector 183 Occ=0.000000D+00 E= 1.774605D+00
MO Center= 4.8D-01, -7.2D-01, -2.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.311585 2 C s 194 2.027661 8 N s
233 -1.872749 10 C s 10 -1.400063 1 C s
235 -1.382029 10 C py 249 1.290844 10 C dxz
154 -1.252635 6 C dyz 196 1.185016 8 N py
278 -1.149519 11 O dxz 183 1.082291 7 O dyz
Vector 184 Occ=0.000000D+00 E= 1.781823D+00
MO Center= -3.0D-01, -7.9D-01, 1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -6.136106 10 C s 10 6.029831 1 C s
195 -4.778522 8 N px 137 4.437568 6 C px
41 -4.241008 2 C py 39 -4.135459 2 C s
196 4.079373 8 N py 215 3.842956 9 H s
136 -3.655477 6 C s 194 3.587281 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786707D+00
MO Center= 1.7D-01, -1.3D-01, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.386324 2 C s 233 -7.048606 10 C s
196 6.006496 8 N py 235 -5.331647 10 C py
98 4.806395 4 N px 64 4.190612 3 C s
215 3.889568 9 H s 10 -3.789298 1 C s
85 3.671240 3 C dyy 216 3.383186 9 H s
Vector 186 Occ=0.000000D+00 E= 1.834960D+00
MO Center= 3.4D-01, -1.2D-01, -2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.668437 10 C px 41 -5.869839 2 C py
195 5.879134 8 N px 138 5.752513 6 C py
14 -5.588024 1 C s 43 5.552552 2 C s
196 4.650622 8 N py 233 -3.892080 10 C s
69 -3.791087 3 C px 235 -3.805363 10 C py
Vector 187 Occ=0.000000D+00 E= 1.851749D+00
MO Center= 3.8D-01, -3.5D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.213014 8 N s 97 -5.601391 4 N s
43 -3.994860 2 C s 14 3.367932 1 C s
233 -3.041687 10 C s 41 -2.502455 2 C py
216 -2.352484 9 H s 200 -2.185879 8 N py
190 -2.087706 8 N s 213 -2.051435 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.927838D+00
MO Center= -6.9D-01, 7.1D-01, 6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.719725 1 C s 194 6.717939 8 N s
97 -4.825573 4 N s 41 4.707077 2 C py
14 4.507663 1 C s 56 3.867813 2 C dyy
82 -3.739660 3 C dxx 69 3.585681 3 C px
43 -3.243174 2 C s 6 -3.111368 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985655D+00
MO Center= 7.8D-01, -2.5D-01, -5.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.142705 6 C dyz 249 1.932391 10 C dxz
57 -1.724012 2 C dyz 210 1.661756 8 N dxz
113 -1.420942 4 N dxz 84 -1.300476 3 C dxz
97 1.130204 4 N s 183 -1.084488 7 O dyz
194 1.064482 8 N s 212 0.879973 8 N dyz
Vector 190 Occ=0.000000D+00 E= 2.010029D+00
MO Center= 8.0D-01, 6.0D-01, -3.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.144852 4 N s 194 9.708241 8 N s
68 -7.776803 3 C s 39 7.101528 2 C s
233 -7.089173 10 C s 136 -5.337811 6 C s
14 4.842354 1 C s 137 4.650168 6 C px
101 -4.196052 4 N s 93 -3.999630 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038922D+00
MO Center= 3.1D-01, 4.2D-01, -7.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.881254 8 N s 14 9.471113 1 C s
43 -8.846818 2 C s 97 -6.546514 4 N s
198 -4.854486 8 N s 237 4.532789 10 C s
85 3.338077 3 C dyy 44 3.271544 2 C px
41 -3.078276 2 C py 138 2.847786 6 C py
Vector 192 Occ=0.000000D+00 E= 2.064191D+00
MO Center= 3.5D-01, -7.5D-02, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 21.570033 8 N s 97 14.805012 4 N s
68 -12.551190 3 C s 40 8.970993 2 C px
136 -8.976139 6 C s 39 8.818357 2 C s
137 6.631883 6 C px 70 5.773577 3 C py
233 -5.793554 10 C s 98 -5.380228 4 N px
Vector 193 Occ=0.000000D+00 E= 2.090842D+00
MO Center= 1.3D+00, -1.3D-01, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.431690 8 N s 68 -5.061307 3 C s
97 5.048936 4 N s 40 3.556372 2 C px
136 -3.527068 6 C s 39 3.455397 2 C s
137 2.523549 6 C px 70 2.400171 3 C py
233 -2.347094 10 C s 235 -2.315865 10 C py
Vector 194 Occ=0.000000D+00 E= 2.128094D+00
MO Center= -1.4D-01, -1.0D+00, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.042542 8 N s 68 -4.115411 3 C s
97 3.657360 4 N s 39 2.840754 2 C s
136 -2.690193 6 C s 251 -2.540189 10 C dyz
137 2.249714 6 C px 40 2.195271 2 C px
70 1.824733 3 C py 280 -1.723171 11 O dyz
Vector 195 Occ=0.000000D+00 E= 2.133210D+00
MO Center= 1.8D-01, 8.2D-01, 3.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.933507 4 N s 198 6.681311 8 N s
97 6.558935 4 N s 233 -6.233995 10 C s
68 5.530644 3 C s 83 5.357590 3 C dxy
313 4.592605 15 H s 118 -3.630411 5 H s
112 3.602787 4 N dxy 85 -3.308897 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285222D+00
MO Center= 9.4D-01, 1.1D-01, -5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.601054 2 C s 118 5.407608 5 H s
215 5.320799 9 H s 136 -5.287643 6 C s
137 4.221050 6 C px 14 -4.040477 1 C s
194 4.018287 8 N s 211 -4.011847 8 N dyy
101 3.959101 4 N s 150 3.822245 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.327575D+00
MO Center= -5.1D-02, -5.7D-01, 1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.328827 9 H s 248 6.006843 10 C dxy
209 4.159233 8 N dxy 137 3.965410 6 C px
53 -3.717908 2 C dxx 165 -3.584352 7 O s
195 -3.521336 8 N px 56 3.180091 2 C dyy
198 2.676806 8 N s 250 2.623105 10 C dyy
Vector 198 Occ=0.000000D+00 E= 2.354616D+00
MO Center= 6.2D-01, -1.0D-03, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.638319 8 N s 233 -4.997677 10 C s
118 -4.800665 5 H s 190 -4.355685 8 N s
208 -3.848567 8 N dxx 313 3.692299 15 H s
211 -3.508036 8 N dyy 40 3.182339 2 C px
83 3.098473 3 C dxy 85 -2.916538 3 C dyy
Vector 199 Occ=0.000000D+00 E= 2.407806D+00
MO Center= 4.8D-01, 3.7D-01, -2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.037432 3 C s 118 3.827338 5 H s
111 -3.668115 4 N dxx 85 3.501358 3 C dyy
68 -3.339248 3 C s 39 3.095305 2 C s
93 -2.924091 4 N s 153 2.926072 6 C dyy
114 -2.858169 4 N dyy 97 2.764437 4 N s
Vector 200 Occ=0.000000D+00 E= 2.552866D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.343130 13 H s 303 -2.295365 14 H s
13 -1.483178 1 C pz 17 1.200584 1 C pz
292 -0.938628 13 H s 302 0.934030 14 H s
305 0.929655 14 H s 295 -0.899193 13 H s
9 -0.693289 1 C pz 67 0.614768 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597821D+00
MO Center= 5.2D-01, -5.7D-01, -5.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.912418 2 C s 165 5.752017 7 O s
43 -4.978903 2 C s 14 4.686378 1 C s
262 -3.835084 11 O s 68 -3.257544 3 C s
250 3.140765 10 C dyy 166 -2.995697 7 O px
194 2.931982 8 N s 151 2.903229 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614850D+00
MO Center= 2.7D-01, -7.8D-01, -2.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.495898 11 O s 264 3.775090 11 O py
235 3.641811 10 C py 151 -3.128641 6 C dxy
43 -2.587446 2 C s 248 -2.533936 10 C dxy
247 -2.476038 10 C dxx 229 -2.432021 10 C s
101 2.256122 4 N s 233 -2.187188 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638430D+00
MO Center= 7.1D-01, -4.3D-01, -5.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.232807 11 O s 165 -6.271092 7 O s
235 5.988616 10 C py 194 -4.127039 8 N s
137 3.889184 6 C px 40 -3.483805 2 C px
39 -3.306464 2 C s 264 3.321612 11 O py
43 -3.148059 2 C s 151 3.035440 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.712643D+00
MO Center= 1.1D+00, -3.4D-01, -4.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.169617 7 O s 14 -7.555727 1 C s
43 6.179883 2 C s 262 4.647484 11 O s
166 -4.447065 7 O px 132 -4.311132 6 C s
137 -4.213116 6 C px 194 -3.613302 8 N s
237 -3.541229 10 C s 44 -3.498356 2 C px
Vector 205 Occ=0.000000D+00 E= 2.736559D+00
MO Center= -1.6D-01, 4.8D-02, -8.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.141606 7 O s 194 -2.106288 8 N s
262 2.011078 11 O s 137 -1.635040 6 C px
14 -1.598585 1 C s 132 -1.411557 6 C s
166 -1.309468 7 O px 46 -1.105859 2 C pz
153 -1.057269 6 C dyy 208 1.017845 8 N dxx
Vector 206 Occ=0.000000D+00 E= 2.778319D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.587961 11 O s 194 4.463337 8 N s
283 -4.296929 12 H s 39 -3.633390 2 C s
165 -3.440715 7 O s 97 3.318722 4 N s
12 2.810537 1 C py 137 2.791913 6 C px
233 -2.738377 10 C s 238 2.664096 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832654D+00
MO Center= 1.9D-01, 7.3D-01, -8.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283115 6 C pz 293 -1.241223 13 H s
67 1.172138 3 C pz 303 1.175776 14 H s
13 0.932017 1 C pz 131 0.843433 6 C pz
63 -0.827273 3 C pz 139 0.621968 6 C pz
181 -0.561442 7 O dxz 113 0.523876 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909979D+00
MO Center= -5.0D-01, -5.5D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592763 10 C pz 293 1.319594 13 H s
303 -1.257761 14 H s 13 -1.147843 1 C pz
228 -1.035732 10 C pz 236 -0.814619 10 C pz
135 -0.795299 6 C pz 42 0.675039 2 C pz
57 0.622998 2 C dyz 280 -0.593728 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948074D+00
MO Center= -4.3D-01, 5.2D-01, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.436381 2 C pz 86 0.957801 3 C dyz
34 -0.932961 2 C pz 67 -0.873757 3 C pz
135 -0.818197 6 C pz 63 0.584940 3 C pz
139 0.581795 6 C pz 251 -0.575032 10 C dyz
303 0.562144 14 H s 42 -0.539235 2 C pz
Vector 210 Occ=0.000000D+00 E= 2.965422D+00
MO Center= -7.6D-01, 6.0D-01, 4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.539466 1 C s 43 -4.559416 2 C s
313 -3.769801 15 H s 140 -3.539274 6 C s
97 3.096651 4 N s 165 -2.887613 7 O s
198 -2.894074 8 N s 70 2.846247 3 C py
266 2.848992 11 O s 136 -2.769688 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032297D+00
MO Center= 3.1D-01, 4.1D-02, -7.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.918061 8 N s 215 3.755896 9 H s
118 -3.484875 5 H s 196 3.134239 8 N py
68 -2.982137 3 C s 266 -2.437366 11 O s
99 2.411387 4 N py 97 2.357009 4 N s
101 -2.266015 4 N s 283 -2.229120 12 H s
Vector 212 Occ=0.000000D+00 E= 3.073330D+00
MO Center= -1.2D-01, 8.1D-01, 2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.020642 2 C s 68 -8.679265 3 C s
70 5.309706 3 C py 40 5.039159 2 C px
101 4.734724 4 N s 262 -4.638870 11 O s
97 4.460878 4 N s 99 -4.390238 4 N py
14 -4.283437 1 C s 233 -4.115776 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108170D+00
MO Center= -6.9D-01, -2.4D-01, 4.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.366006 12 H s 198 2.947817 8 N s
215 2.944851 9 H s 6 -2.887384 1 C s
196 2.875776 8 N py 10 -2.787854 1 C s
165 2.723863 7 O s 303 2.556852 14 H s
293 2.416437 13 H s 68 2.347851 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131803D+00
MO Center= -1.5D+00, 1.3D-01, 9.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -1.525529 14 H s 293 1.452765 13 H s
13 -1.030097 1 C pz 28 1.008729 1 C dyz
22 -0.721790 1 C dyz 80 0.723204 3 C dyz
243 -0.721041 10 C dxz 9 -0.580267 1 C pz
194 -0.577362 8 N s 39 -0.573129 2 C s
Vector 215 Occ=0.000000D+00 E= 3.171861D+00
MO Center= -1.3D+00, 3.8D-01, 9.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.688480 13 H s 26 1.414791 1 C dxz
39 1.039017 2 C s 13 -1.023312 1 C pz
303 -0.959042 14 H s 20 -0.891683 1 C dxz
28 0.870516 1 C dyz 80 -0.830580 3 C dyz
9 -0.688697 1 C pz 165 0.681745 7 O s
Vector 216 Occ=0.000000D+00 E= 3.194322D+00
MO Center= 2.2D-01, 1.9D-01, -9.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.555621 7 O s 68 5.104326 3 C s
97 -4.075466 4 N s 233 3.957919 10 C s
101 -2.914235 4 N s 64 -2.748272 3 C s
40 -2.721713 2 C px 14 2.666356 1 C s
99 2.529751 4 N py 82 -2.421289 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.198981D+00
MO Center= -1.3D+00, 2.9D-01, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.589132 1 C s 68 2.327128 3 C s
64 -2.261847 3 C s 165 -2.023956 7 O s
10 1.989574 1 C s 262 1.885209 11 O s
85 -1.861086 3 C dyy 43 -1.828930 2 C s
233 1.693900 10 C s 6 -1.644122 1 C s
Vector 218 Occ=0.000000D+00 E= 3.228938D+00
MO Center= -1.3D-01, 2.8D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.006042 7 O s 43 1.480105 2 C s
39 1.359553 2 C s 137 -1.164118 6 C px
194 -1.061180 8 N s 68 -0.986369 3 C s
148 -0.951209 6 C dyz 70 0.857156 3 C py
10 -0.840416 1 C s 169 -0.834390 7 O s
Vector 219 Occ=0.000000D+00 E= 3.238646D+00
MO Center= 8.4D-01, 2.3D-01, -5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.360796 7 O s 43 4.598849 2 C s
137 -3.762308 6 C px 68 -3.552518 3 C s
194 -3.002415 8 N s 140 -2.534607 6 C s
238 2.532897 10 C px 39 2.501732 2 C s
179 -2.140894 7 O dxx 14 -2.055788 1 C s
Vector 220 Occ=0.000000D+00 E= 3.255013D+00
MO Center= -7.7D-01, -1.4D-01, 4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.876165 11 O s 43 -3.459038 2 C s
14 3.319365 1 C s 68 2.777105 3 C s
194 -2.679784 8 N s 136 2.659248 6 C s
235 2.489103 10 C py 196 -2.364533 8 N py
266 -1.994254 11 O s 41 -1.938564 2 C py
Vector 221 Occ=0.000000D+00 E= 3.291653D+00
MO Center= 8.5D-01, 3.2D-01, -5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.463391 6 C dyz 154 -1.239831 6 C dyz
262 0.870322 11 O s 165 -0.753335 7 O s
233 -0.624512 10 C s 51 -0.584395 2 C dyz
146 -0.585793 6 C dxz 43 -0.561456 2 C s
84 -0.502196 3 C dxz 78 0.490479 3 C dxz
Vector 222 Occ=0.000000D+00 E= 3.311648D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.878981 11 O s 68 -4.143505 3 C s
43 3.837159 2 C s 14 -3.342851 1 C s
101 3.012293 4 N s 40 2.554222 2 C px
233 -2.451999 10 C s 10 2.217443 1 C s
266 -2.013272 11 O s 70 1.845946 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324788D+00
MO Center= -4.5D-01, 7.9D-01, 4.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.479063 2 C s 313 -3.519895 15 H s
136 -3.360485 6 C s 97 3.292490 4 N s
85 2.536496 3 C dyy 233 -2.534059 10 C s
53 -2.463736 2 C dxx 165 2.195795 7 O s
69 -2.182694 3 C px 10 -2.144256 1 C s
Vector 224 Occ=0.000000D+00 E= 3.340201D+00
MO Center= -1.4D+00, -3.1D-01, 8.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.647277 11 O s 40 -6.924124 2 C px
39 -5.472366 2 C s 235 5.378785 10 C py
10 -5.259665 1 C s 165 -3.899521 7 O s
14 -2.833942 1 C s 293 2.408751 13 H s
303 2.356489 14 H s 194 -2.253700 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364957D+00
MO Center= 6.7D-01, 4.5D-01, -4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.531168 6 C dxz 262 1.126846 11 O s
152 -1.071060 6 C dxz 78 0.860530 3 C dxz
39 -0.807707 2 C s 235 0.662442 10 C py
165 -0.657167 7 O s 40 -0.530645 2 C px
68 0.476360 3 C s 9 -0.448807 1 C pz
Vector 226 Occ=0.000000D+00 E= 3.375266D+00
MO Center= -6.1D-01, -2.8D-01, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.598251 10 C dyz 251 -1.057168 10 C dyz
84 0.776472 3 C dxz 78 -0.745701 3 C dxz
26 0.473780 1 C dxz 28 -0.399453 1 C dyz
80 0.381834 3 C dyz 46 -0.372285 2 C pz
146 0.359766 6 C dxz 233 -0.352630 10 C s
Vector 227 Occ=0.000000D+00 E= 3.404936D+00
MO Center= -3.8D-01, -2.6D-01, 2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.684257 10 C dxz 243 1.566607 10 C dxz
68 -1.018113 3 C s 42 -0.911053 2 C pz
80 0.907464 3 C dyz 40 0.841538 2 C px
39 0.742988 2 C s 97 0.718130 4 N s
154 0.641998 6 C dyz 262 -0.597016 11 O s
Vector 228 Occ=0.000000D+00 E= 3.430614D+00
MO Center= -9.7D-01, 5.5D-01, 7.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.625625 4 N px 39 3.804708 2 C s
69 3.486896 3 C px 97 -3.161367 4 N s
234 -2.392347 10 C px 138 -2.325993 6 C py
195 -2.269123 8 N px 313 -1.805321 15 H s
64 1.721346 3 C s 41 1.678127 2 C py
Vector 229 Occ=0.000000D+00 E= 3.434072D+00
MO Center= 4.1D-02, -4.1D-01, -3.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.037774 10 C s 10 -6.147511 1 C s
40 -6.147160 2 C px 235 4.973352 10 C py
41 4.427335 2 C py 69 3.639038 3 C px
43 3.438371 2 C s 14 -3.272750 1 C s
39 -2.731169 2 C s 237 -2.545334 10 C s
Vector 230 Occ=0.000000D+00 E= 3.473615D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.894145 3 C s 10 -7.741731 1 C s
40 -6.067344 2 C px 43 5.941840 2 C s
14 -5.007462 1 C s 41 -4.090240 2 C py
11 -3.863317 1 C px 70 -3.508707 3 C py
44 -3.266888 2 C px 237 -3.067582 10 C s
Vector 231 Occ=0.000000D+00 E= 3.494430D+00
MO Center= -1.9D+00, 6.0D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.654504 1 C dxz 9 -1.364169 1 C pz
68 1.098205 3 C s 42 -0.953741 2 C pz
22 0.912019 1 C dyz 303 -0.912037 14 H s
20 -0.872609 1 C dxz 233 -0.808305 10 C s
41 -0.775212 2 C py 28 -0.683116 1 C dyz
Vector 232 Occ=0.000000D+00 E= 3.557990D+00
MO Center= -6.9D-02, 3.2D-02, 9.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.175972 2 C px 97 4.161168 4 N s
39 3.790273 2 C s 43 3.580493 2 C s
70 3.191092 3 C py 198 -3.068891 8 N s
10 2.965782 1 C s 138 -2.767225 6 C py
151 2.482932 6 C dxy 99 -2.459393 4 N py
Vector 233 Occ=0.000000D+00 E= 3.559391D+00
MO Center= -1.8D+00, 3.6D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.497891 13 H s 13 2.418819 1 C pz
9 2.332075 1 C pz 303 2.311332 14 H s
28 -2.258915 1 C dyz 55 1.443892 2 C dxz
5 -0.901447 1 C pz 136 -0.871908 6 C s
84 -0.797526 3 C dxz 294 -0.723786 13 H s
Vector 234 Occ=0.000000D+00 E= 3.564484D+00
MO Center= 3.7D-02, 6.9D-01, 2.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.358447 6 C s 233 3.346941 10 C s
68 2.608315 3 C s 138 2.133015 6 C py
101 -1.912724 4 N s 151 -1.805601 6 C dxy
99 1.728440 4 N py 10 -1.651026 1 C s
229 -1.636031 10 C s 165 -1.625350 7 O s
Vector 235 Occ=0.000000D+00 E= 3.591755D+00
MO Center= -1.5D-01, 6.8D-02, 6.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.583916 10 C s 235 6.662455 10 C py
41 6.265935 2 C py 262 5.193924 11 O s
40 -4.763725 2 C px 10 -3.742674 1 C s
136 3.555818 6 C s 43 -3.459400 2 C s
196 -3.417846 8 N py 165 -3.263163 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615003D+00
MO Center= -1.2D+00, 2.3D-01, 7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.235514 14 H s 293 -2.054309 13 H s
9 1.981232 1 C pz 28 -1.549911 1 C dyz
55 -1.501253 2 C dxz 26 -1.477627 1 C dxz
49 1.370553 2 C dxz 13 1.278354 1 C pz
311 0.794881 14 H pz 5 -0.752228 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.621625D+00
MO Center= -1.3D+00, 1.1D-02, 9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.863980 1 C s 43 -5.505436 2 C s
10 4.730421 1 C s 39 -3.795615 2 C s
194 3.566948 8 N s 11 2.777580 1 C px
40 2.705932 2 C px 234 -2.704151 10 C px
237 2.611787 10 C s 262 -2.550921 11 O s
Vector 238 Occ=0.000000D+00 E= 3.636160D+00
MO Center= 2.4D-01, 8.2D-01, -3.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.503102 2 C dyz 233 1.291152 10 C s
28 -1.155815 1 C dyz 235 1.138512 10 C py
51 -1.074683 2 C dyz 262 0.991689 11 O s
41 0.955340 2 C py 198 -0.823852 8 N s
303 0.797359 14 H s 40 -0.786650 2 C px
Vector 239 Occ=0.000000D+00 E= 3.675335D+00
MO Center= -1.1D-01, 2.2D-01, 9.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.808276 2 C s 68 -5.788701 3 C s
233 5.808528 10 C s 39 5.161218 2 C s
136 -4.236870 6 C s 14 -4.015701 1 C s
41 3.800428 2 C py 195 3.194465 8 N px
70 3.144058 3 C py 194 3.017574 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697890D+00
MO Center= -1.0D-01, -3.7D-02, 1.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.831689 2 C dyz 28 -1.290880 1 C dyz
51 -1.142079 2 C dyz 84 0.850914 3 C dxz
251 0.681837 10 C dyz 293 -0.682751 13 H s
86 0.640553 3 C dyz 249 -0.632468 10 C dxz
193 -0.615982 8 N pz 303 0.600936 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710566D+00
MO Center= -3.0D-03, 2.3D-01, 7.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.881053 6 C s 97 -5.595437 4 N s
99 4.663212 4 N py 101 -3.718023 4 N s
137 -3.617054 6 C px 262 -3.437301 11 O s
68 3.028323 3 C s 313 3.023604 15 H s
64 -2.530536 3 C s 118 -2.487088 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752157D+00
MO Center= 2.2D-01, 3.4D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.627399 6 C s 97 -3.904500 4 N s
196 -3.886416 8 N py 198 -3.455072 8 N s
137 -3.006401 6 C px 215 -2.952942 9 H s
194 -2.591261 8 N s 248 2.575151 10 C dxy
283 -1.981209 12 H s 165 1.891348 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770522D+00
MO Center= -1.1D+00, 5.5D-01, 9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.466624 2 C s 165 4.673759 7 O s
40 4.270817 2 C px 14 -3.870305 1 C s
39 3.654846 2 C s 194 -3.272550 8 N s
137 -3.152875 6 C px 313 -3.157806 15 H s
98 2.837340 4 N px 70 2.649933 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801149D+00
MO Center= -2.4D+00, 2.8D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.907387 2 C dxz 288 0.714518 12 H pz
26 0.580058 1 C dxz 165 -0.566961 7 O s
307 0.545112 14 H py 297 -0.505426 13 H py
291 -0.493499 12 H pz 137 0.475742 6 C px
310 -0.474692 14 H py 194 0.467071 8 N s
Vector 245 Occ=0.000000D+00 E= 3.809441D+00
MO Center= -4.8D-01, 4.4D-01, 4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.200144 2 C s 68 -6.925739 3 C s
233 -4.423830 10 C s 195 -3.567250 8 N px
40 3.107980 2 C px 235 -2.912064 10 C py
194 2.844449 8 N s 70 2.654290 3 C py
97 2.319092 4 N s 98 -2.204686 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811771D+00
MO Center= -5.4D-01, 2.5D-01, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.773367 2 C dxz 39 -1.265071 2 C s
68 1.038800 3 C s 26 1.020626 1 C dxz
49 -0.891275 2 C dxz 86 0.880763 3 C dyz
251 -0.814753 10 C dyz 96 0.618670 4 N pz
193 0.574974 8 N pz 92 -0.495528 4 N pz
Vector 247 Occ=0.000000D+00 E= 3.841067D+00
MO Center= -8.7D-01, 7.6D-03, 7.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.745141 10 C s 198 -3.795287 8 N s
54 -3.748853 2 C dxy 194 -3.447102 8 N s
234 3.442307 10 C px 41 -3.337816 2 C py
40 -3.164217 2 C px 64 3.130150 3 C s
39 -2.791548 2 C s 195 2.795338 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908036D+00
MO Center= 2.3D-01, -2.6D-01, -1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.846314 8 N s 97 7.319586 4 N s
40 7.053011 2 C px 233 -6.914116 10 C s
235 -6.690621 10 C py 39 6.329932 2 C s
262 -5.646812 11 O s 10 5.441793 1 C s
137 5.418650 6 C px 14 5.026114 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925544D+00
MO Center= -1.5D+00, 1.3D+00, 9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909057 15 H pz 321 -0.779124 15 H pz
80 -0.665899 3 C dyz 86 0.620421 3 C dyz
26 0.567670 1 C dxz 306 -0.438683 14 H px
9 -0.434845 1 C pz 296 0.428250 13 H px
20 -0.401354 1 C dxz 71 0.361290 3 C pz
Vector 250 Occ=0.000000D+00 E= 3.942141D+00
MO Center= -7.2D-01, 2.2D-01, 8.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.631690 6 C s 68 3.439300 3 C s
101 -2.711544 4 N s 165 -2.580357 7 O s
82 -2.393532 3 C dxx 56 2.376480 2 C dyy
234 2.293830 10 C px 153 -2.131286 6 C dyy
43 2.032499 2 C s 53 -1.946205 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.965396D+00
MO Center= -3.6D-01, 1.2D-01, -7.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.976907 2 C s 233 -3.497513 10 C s
68 -3.254150 3 C s 97 3.255374 4 N s
198 2.907500 8 N s 136 -2.806946 6 C s
194 2.226402 8 N s 98 -2.176337 4 N px
140 -1.870409 6 C s 83 -1.693605 3 C dxy
Vector 252 Occ=0.000000D+00 E= 3.981017D+00
MO Center= -1.1D+00, 5.2D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -1.850699 10 C s 39 1.717690 2 C s
198 1.232642 8 N s 194 1.184922 8 N s
97 1.098173 4 N s 136 -1.084419 6 C s
68 -1.077400 3 C s 196 0.721230 8 N py
55 -0.704599 2 C dxz 40 0.698703 2 C px
Vector 253 Occ=0.000000D+00 E= 4.000203D+00
MO Center= -4.0D-01, 5.0D-01, -1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.045485 2 C s 233 -1.742127 10 C s
14 -1.254963 1 C s 43 0.902916 2 C s
57 0.833818 2 C dyz 86 0.793056 3 C dyz
100 0.768158 4 N pz 40 0.757582 2 C px
194 0.723605 8 N s 28 -0.677842 1 C dyz
Vector 254 Occ=0.000000D+00 E= 4.008746D+00
MO Center= -1.3D+00, 4.4D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.283951 2 C s 14 -2.017371 1 C s
136 1.934418 6 C s 40 1.502394 2 C px
11 1.450860 1 C px 198 -1.447328 8 N s
53 -1.412990 2 C dxx 7 1.205304 1 C px
215 -1.209005 9 H s 119 -1.091202 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026692D+00
MO Center= -2.5D-01, 7.4D-01, 3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.068502 10 C s 39 2.806385 2 C s
83 2.819345 3 C dxy 248 -2.693123 10 C dxy
53 2.653474 2 C dxx 56 -2.398503 2 C dyy
6 -2.152516 1 C s 313 2.050426 15 H s
101 1.864743 4 N s 165 1.856295 7 O s
Vector 256 Occ=0.000000D+00 E= 4.067607D+00
MO Center= 6.3D-01, 1.5D-01, -3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.151302 8 N pz 100 1.090095 4 N pz
68 0.968126 3 C s 136 0.961665 6 C s
194 -0.893447 8 N s 233 0.887868 10 C s
193 -0.833269 8 N pz 198 -0.799045 8 N s
97 -0.794572 4 N s 96 -0.732792 4 N pz
Vector 257 Occ=0.000000D+00 E= 4.097120D+00
MO Center= -1.9D-01, -9.0D-02, 2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.004414 2 C s 14 3.795962 1 C s
68 -3.301874 3 C s 195 3.070742 8 N px
39 3.002897 2 C s 83 2.394626 3 C dxy
313 2.087136 15 H s 237 2.032036 10 C s
138 1.972823 6 C py 142 1.807635 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109936D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004222 1 C pz 28 0.958287 1 C dyz
288 0.902619 12 H pz 291 -0.906191 12 H pz
9 -0.597413 1 C pz 22 -0.593538 1 C dyz
42 -0.592346 2 C pz 20 0.519558 1 C dxz
26 -0.522071 1 C dxz 100 -0.465244 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136350D+00
MO Center= -2.5D-01, 1.3D-01, 2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.620964 15 H s 233 3.484167 10 C s
85 -2.920883 3 C dyy 64 -2.379505 3 C s
119 1.995384 5 H s 200 -1.821633 8 N py
196 -1.705656 8 N py 103 -1.664741 4 N py
216 -1.664715 9 H s 101 -1.655031 4 N s
Vector 260 Occ=0.000000D+00 E= 4.173948D+00
MO Center= -1.9D+00, 3.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.848129 2 C py 39 3.224188 2 C s
68 -3.026960 3 C s 70 2.979299 3 C py
54 2.360161 2 C dxy 56 -1.794551 2 C dyy
229 1.658597 10 C s 313 -1.577329 15 H s
69 1.534983 3 C px 262 -1.469833 11 O s
Vector 261 Occ=0.000000D+00 E= 4.181951D+00
MO Center= -2.2D+00, 3.8D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.191176 1 C s 68 -2.299433 3 C s
43 -2.083472 2 C s 10 1.968531 1 C s
41 1.868345 2 C py 194 1.640348 8 N s
97 1.624572 4 N s 82 -1.569536 3 C dxx
12 -1.517192 1 C py 140 -1.497593 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225304D+00
MO Center= -2.4D-02, 4.4D-02, 5.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.564282 2 C s 233 -6.354364 10 C s
194 6.040537 8 N s 68 -5.484622 3 C s
97 5.110624 4 N s 40 3.398903 2 C px
70 2.858169 3 C py 136 -2.847070 6 C s
150 -2.829946 6 C dxx 195 -2.442768 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269862D+00
MO Center= -1.4D-01, 1.7D+00, 2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.603939 2 C s 69 5.404030 3 C px
41 5.021520 2 C py 68 -4.204002 3 C s
97 -3.030870 4 N s 98 2.993583 4 N px
70 2.476350 3 C py 10 -2.171439 1 C s
102 2.054085 4 N px 233 1.930418 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355656D+00
MO Center= -2.0D+00, -5.8D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.917849 3 C s 233 -4.549272 10 C s
14 4.136795 1 C s 43 -3.313880 2 C s
10 3.112273 1 C s 97 -2.784101 4 N s
54 2.769126 2 C dxy 41 -2.580917 2 C py
237 2.115783 10 C s 83 2.091685 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373145D+00
MO Center= 2.9D-01, 2.9D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.891932 2 C s 14 -4.635986 1 C s
39 -4.001474 2 C s 35 3.109845 2 C s
68 2.828980 3 C s 136 -2.693467 6 C s
196 2.627404 8 N py 194 2.575692 8 N s
137 2.474198 6 C px 150 -2.335850 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428153D+00
MO Center= -2.0D-01, 1.1D-01, 2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.528249 10 C dxy 53 4.159176 2 C dxx
83 3.699946 3 C dxy 56 -3.672979 2 C dyy
140 3.497380 6 C s 10 3.296171 1 C s
98 3.090215 4 N px 6 -2.768957 1 C s
14 -2.569717 1 C s 39 2.567095 2 C s
Vector 267 Occ=0.000000D+00 E= 4.639164D+00
MO Center= -7.2D-01, 4.0D-01, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.587858 3 C s 97 -4.882213 4 N s
40 -4.089853 2 C px 313 -3.545672 15 H s
10 -3.326846 1 C s 83 -3.217535 3 C dxy
262 3.150373 11 O s 39 -3.011828 2 C s
235 2.837724 10 C py 85 2.397295 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.765679D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.470683 3 C s 53 -3.913174 2 C dxx
10 -3.700560 1 C s 313 -3.705041 15 H s
97 -3.286568 4 N s 85 3.134535 3 C dyy
83 -3.066879 3 C dxy 6 3.047369 1 C s
194 -2.727777 8 N s 7 2.212304 1 C px
Vector 269 Occ=0.000000D+00 E= 4.934429D+00
MO Center= 9.4D-01, 4.7D-01, -4.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.314604 4 N dxz 204 1.127906 8 N dxz
113 -1.057309 4 N dxz 210 -0.872503 8 N dxz
109 -0.777803 4 N dyz 115 0.606956 4 N dyz
206 0.591978 8 N dyz 212 -0.461032 8 N dyz
84 -0.387198 3 C dxz 195 0.355449 8 N px
Vector 270 Occ=0.000000D+00 E= 4.963085D+00
MO Center= 1.1D+00, 1.9D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.832469 6 C s 97 -3.769026 4 N s
194 -2.548495 8 N s 43 -1.812161 2 C s
39 -1.638050 2 C s 132 -1.639177 6 C s
192 1.421225 8 N py 165 -1.329702 7 O s
95 -1.281298 4 N py 112 -1.220618 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.986219D+00
MO Center= 7.8D-01, -6.5D-01, -4.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.531802 8 N dyz 212 -1.223336 8 N dyz
109 0.641910 4 N dyz 204 -0.609925 8 N dxz
251 0.582329 10 C dyz 265 0.531752 11 O pz
261 -0.521451 11 O pz 210 0.489476 8 N dxz
194 0.466841 8 N s 115 -0.432957 4 N dyz
Vector 272 Occ=0.000000D+00 E= 4.994514D+00
MO Center= 1.1D+00, 8.3D-01, -6.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.481783 4 N dyz 115 -1.270426 4 N dyz
164 0.770442 7 O pz 168 -0.701764 7 O pz
152 0.651001 6 C dxz 160 -0.635740 7 O pz
107 0.593601 4 N dxz 86 0.516451 3 C dyz
113 -0.486778 4 N dxz 261 0.352992 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.044970D+00
MO Center= -1.0D+00, 1.3D+00, 8.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.691981 8 N s 40 2.670736 2 C px
233 -2.281444 10 C s 66 2.177014 3 C py
97 2.129004 4 N s 37 1.674839 2 C py
64 -1.607547 3 C s 198 1.561485 8 N s
137 1.552104 6 C px 136 -1.450775 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056322D+00
MO Center= -1.9D+00, -1.1D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.239842 1 C pz 22 -1.039226 1 C dyz
20 -0.829265 1 C dxz 303 0.800132 14 H s
293 -0.771559 13 H s 204 -0.677779 8 N dxz
298 0.624630 13 H pz 308 0.623537 14 H pz
210 0.599641 8 N dxz 113 -0.575258 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.074019D+00
MO Center= 3.7D-01, -5.7D-01, -4.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.978149 11 O pz 107 0.855617 4 N dxz
113 -0.824959 4 N dxz 257 -0.782129 11 O pz
164 -0.766822 7 O pz 210 0.726928 8 N dxz
204 -0.722139 8 N dxz 240 -0.687607 10 C pz
265 -0.674959 11 O pz 160 0.613975 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088840D+00
MO Center= 2.0D+00, 2.9D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.999215 4 N s 194 -2.440570 8 N s
138 -2.310204 6 C py 163 -1.210877 7 O py
198 -1.165650 8 N s 167 1.141297 7 O py
43 1.078552 2 C s 103 -1.037269 4 N py
64 -0.994174 3 C s 199 -0.961532 8 N px
Vector 277 Occ=0.000000D+00 E= 5.095460D+00
MO Center= 6.0D-01, -4.1D-01, -5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.137646 8 N dxz 210 -1.123296 8 N dxz
154 -0.713721 6 C dyz 115 -0.680886 4 N dyz
261 0.669946 11 O pz 109 0.664180 4 N dyz
97 0.631284 4 N s 249 -0.613754 10 C dxz
164 -0.608876 7 O pz 113 0.594610 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.124165D+00
MO Center= 7.5D-01, -3.3D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.096407 8 N dyz 206 1.044568 8 N dyz
152 -0.782760 6 C dxz 261 0.785542 11 O pz
164 0.771261 7 O pz 113 0.741590 4 N dxz
107 -0.737221 4 N dxz 115 0.733275 4 N dyz
109 -0.654546 4 N dyz 55 -0.638829 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.163660D+00
MO Center= -1.5D+00, -2.8D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.876649 8 N s 43 3.186420 2 C s
233 -2.847953 10 C s 14 -2.402026 1 C s
54 2.252709 2 C dxy 44 -2.007919 2 C px
237 -1.758219 10 C s 39 -1.548031 2 C s
234 -1.444092 10 C px 8 1.351507 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217293D+00
MO Center= -1.2D+00, -4.0D-01, 8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.893448 8 N s 56 2.160277 2 C dyy
248 1.634038 10 C dxy 53 -1.499510 2 C dxx
234 -1.488338 10 C px 209 1.293353 8 N dxy
39 -1.185019 2 C s 41 1.160124 2 C py
82 -1.160215 3 C dxx 54 -1.143654 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351349D+00
MO Center= 4.0D-01, 4.8D-01, -1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.996981 4 N s 68 2.863756 3 C s
14 2.273512 1 C s 54 2.227205 2 C dxy
112 1.989901 4 N dxy 209 1.917025 8 N dxy
140 -1.685194 6 C s 43 -1.586421 2 C s
230 -1.439446 10 C px 39 -1.387225 2 C s
Vector 282 Occ=0.000000D+00 E= 5.384844D+00
MO Center= 6.2D-01, 3.8D-01, -2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.950745 1 C s 68 -2.723430 3 C s
112 2.673934 4 N dxy 40 2.407270 2 C px
136 -2.309285 6 C s 39 2.091698 2 C s
83 2.015869 3 C dxy 194 1.763211 8 N s
140 -1.682501 6 C s 43 -1.671032 2 C s
Vector 283 Occ=0.000000D+00 E= 5.448016D+00
MO Center= 6.3D-01, 5.1D-01, -2.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.107089 4 N s 14 -3.452861 1 C s
233 -3.402919 10 C s 43 2.906723 2 C s
40 2.090297 2 C px 85 -1.903207 3 C dyy
65 1.845724 3 C px 94 1.655057 4 N px
140 1.599061 6 C s 313 1.546082 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506541D+00
MO Center= 8.7D-01, 4.0D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.882877 3 C s 111 2.124091 4 N dxx
140 -2.015693 6 C s 82 -1.934151 3 C dxx
64 -1.810758 3 C s 209 -1.567957 8 N dxy
14 1.552728 1 C s 112 -1.557611 4 N dxy
119 -1.512342 5 H s 39 -1.494571 2 C s
Vector 285 Occ=0.000000D+00 E= 5.547173D+00
MO Center= 9.9D-01, -2.3D-01, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.431270 4 N s 194 3.360234 8 N s
233 3.077978 10 C s 153 -2.743555 6 C dyy
14 2.582905 1 C s 43 -2.478650 2 C s
229 -2.183863 10 C s 64 -2.142171 3 C s
132 -2.036218 6 C s 208 1.974352 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.607746D+00
MO Center= 6.0D-01, -1.1D-01, -2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.031604 4 N s 198 3.771001 8 N s
101 -3.019585 4 N s 215 2.380577 9 H s
194 -2.254340 8 N s 118 -2.119601 5 H s
234 -2.128915 10 C px 54 1.976578 2 C dxy
41 1.867233 2 C py 85 -1.852454 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.757744D+00
MO Center= 8.0D-01, -1.4D-02, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.508212 6 C dxy 41 3.172376 2 C py
68 -3.030075 3 C s 138 -2.847669 6 C py
234 -2.574345 10 C px 101 2.534048 4 N s
195 -2.295311 8 N px 233 2.190700 10 C s
209 -2.156742 8 N dxy 248 -2.087699 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911863D+00
MO Center= 1.1D+00, 2.5D-01, -5.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.765855 4 N s 151 1.800661 6 C dxy
83 1.632990 3 C dxy 119 -1.425819 5 H s
216 1.421979 9 H s 138 -1.399005 6 C py
194 -1.346922 8 N s 209 1.346766 8 N dxy
112 1.309202 4 N dxy 118 -1.236514 5 H s
Vector 289 Occ=0.000000D+00 E= 6.034981D+00
MO Center= 9.1D-01, 2.1D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.028427 8 N dxy 83 2.946838 3 C dxy
248 -2.730903 10 C dxy 112 2.717175 4 N dxy
150 -1.988468 6 C dxx 53 1.875805 2 C dxx
153 1.810994 6 C dyy 313 1.767897 15 H s
56 -1.640913 2 C dyy 165 1.640747 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387379D+00
MO Center= 1.1D-01, -1.2D+00, -3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.166225 8 N s 248 -2.837240 10 C dxy
39 2.750823 2 C s 40 2.534096 2 C px
150 -2.502364 6 C dxx 250 -2.438384 10 C dyy
97 2.415500 4 N s 231 2.052711 10 C py
260 1.915074 11 O py 68 -1.859176 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454025D+00
MO Center= 1.5D+00, -2.9D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.829464 6 C px 150 2.553241 6 C dxx
97 -2.355980 4 N s 162 2.125448 7 O px
231 1.679662 10 C py 179 -1.596426 7 O dxx
132 1.508744 6 C s 43 1.386317 2 C s
166 1.235363 7 O px 194 -1.206314 8 N s
Vector 292 Occ=0.000000D+00 E= 6.820101D+00
MO Center= 1.0D+00, -8.4D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.421450 7 O dyz 272 -1.232643 11 O dxz
183 -0.751410 7 O dyz 278 0.648552 11 O dxz
274 0.537959 11 O dyz 154 0.399539 6 C dyz
249 -0.336856 10 C dxz 280 -0.283818 11 O dyz
197 0.205285 8 N pz 57 0.203461 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838248D+00
MO Center= 8.2D-01, -9.6D-01, -8.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.346383 7 O dyz 272 1.262679 11 O dxz
183 -0.730717 7 O dyz 278 -0.684976 11 O dxz
274 -0.643026 11 O dyz 154 0.466855 6 C dyz
249 0.437738 10 C dxz 57 -0.354215 2 C dyz
280 0.344503 11 O dyz 210 0.339444 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899763D+00
MO Center= 1.4D+00, -6.1D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.662268 2 C s 68 -1.026943 3 C s
10 -0.991695 1 C s 150 -0.957264 6 C dxx
165 0.839796 7 O s 176 0.796953 7 O dyy
153 0.777307 6 C dyy 178 -0.730759 7 O dzz
235 -0.732372 10 C py 140 -0.713773 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935386D+00
MO Center= 4.5D-01, -1.2D+00, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.758579 10 C dxy 10 -1.337848 1 C s
43 1.303842 2 C s 209 1.281434 8 N dxy
14 -1.220687 1 C s 56 1.172238 2 C dyy
150 1.081656 6 C dxx 233 1.064825 10 C s
165 -0.983885 7 O s 153 -0.963684 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049139D+00
MO Center= 1.5D+00, -5.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.610961 7 O dxz 181 -1.171207 7 O dxz
274 1.042514 11 O dyz 280 -0.755775 11 O dyz
152 -0.695486 6 C dxz 272 0.560744 11 O dxz
251 -0.464364 10 C dyz 168 0.406216 7 O pz
278 -0.402177 11 O dxz 265 -0.295635 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067623D+00
MO Center= 3.2D-01, -1.3D+00, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.496247 11 O dyz 175 -1.169266 7 O dxz
280 -1.105130 11 O dyz 181 0.865915 7 O dxz
251 -0.740302 10 C dyz 272 0.657816 11 O dxz
152 0.623865 6 C dxz 278 -0.489546 11 O dxz
55 0.446976 2 C dxz 265 -0.432908 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319772D+00
MO Center= 1.3D+00, -6.5D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.143396 7 O s 151 2.004671 6 C dxy
262 1.738925 11 O s 194 1.605670 8 N s
250 -1.580581 10 C dyy 14 -1.409966 1 C s
174 -1.387929 7 O dxy 180 1.372639 7 O dxy
68 -1.187402 3 C s 271 -1.129765 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329927D+00
MO Center= 1.7D+00, -4.0D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.927067 11 O s 165 2.586584 7 O s
151 -2.311980 6 C dxy 97 1.712778 4 N s
250 -1.622124 10 C dyy 174 1.385955 7 O dxy
180 -1.381646 7 O dxy 166 -1.326067 7 O px
150 -1.293125 6 C dxx 153 -1.298926 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340371D+00
MO Center= -4.6D-01, -1.8D+00, -8.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.843675 11 O s 247 -2.066107 10 C dxx
39 1.916799 2 C s 248 -1.674924 10 C dxy
264 1.579286 11 O py 10 -1.541872 1 C s
43 -1.198908 2 C s 235 1.139199 10 C py
97 1.115345 4 N s 151 1.065851 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.377932D+00
MO Center= 1.1D+00, -7.7D-01, -9.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.936004 7 O s 262 -5.737552 11 O s
39 4.760838 2 C s 235 -3.622346 10 C py
137 -2.794492 6 C px 166 -2.618632 7 O px
150 -2.494459 6 C dxx 250 2.256968 10 C dyy
264 -2.087992 11 O py 68 -2.073123 3 C s
Vector 302 Occ=0.000000D+00 E= 8.652876D+00
MO Center= -8.3D-01, 7.6D-01, 6.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.064548 3 C s 35 4.997991 2 C s
14 4.649367 1 C s 43 -4.479561 2 C s
64 4.258559 3 C s 39 3.845174 2 C s
237 2.335412 10 C s 52 -2.248560 2 C dzz
47 -2.233630 2 C dxx 50 -2.223079 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824508D+00
MO Center= 8.3D-01, -5.6D-02, -5.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.987602 6 C s 132 4.476804 6 C s
233 -3.688288 10 C s 229 -3.319113 10 C s
68 2.697095 3 C s 150 -2.594194 6 C dxx
144 -2.488775 6 C dxx 149 -2.466765 6 C dzz
147 -2.437663 6 C dyy 155 -2.285801 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826437D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.311742 1 C s 6 6.327351 1 C s
14 4.967737 1 C s 43 -4.990328 2 C s
21 -3.095522 1 C dyy 23 -3.103007 1 C dzz
18 -3.057336 1 C dxx 27 -2.583631 1 C dyy
29 -2.490127 1 C dzz 24 -2.417378 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.850740D+00
MO Center= 2.1D-01, -1.9D-01, -1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.317380 6 C s 233 6.092177 10 C s
229 4.002591 10 C s 43 -3.474936 2 C s
132 3.253951 6 C s 14 2.958596 1 C s
198 -2.495821 8 N s 68 -2.237679 3 C s
244 -2.159661 10 C dyy 241 -2.119476 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.969854D+00
MO Center= -9.3D-01, 3.9D-01, 7.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.767150 2 C s 68 -6.488616 3 C s
233 -5.821785 10 C s 35 3.805159 2 C s
10 -3.192348 1 C s 64 -3.120633 3 C s
43 -2.582268 2 C s 52 -2.149646 2 C dzz
229 -2.125913 10 C s 47 -2.108375 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.286961D+01
MO Center= 8.8D-01, 1.3D+00, -3.8D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.521018 4 N s 93 5.910839 4 N s
110 -3.192143 4 N dzz 111 -3.138860 4 N dxx
105 -3.123187 4 N dxx 108 -3.130774 4 N dyy
114 -3.099535 4 N dyy 116 -2.876470 4 N dzz
194 2.869555 8 N s 233 -2.395839 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289696D+01
MO Center= 9.0D-01, -7.5D-01, -4.4D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.739876 8 N s 190 5.917112 8 N s
207 -3.191922 8 N dzz 202 -3.133971 8 N dxx
205 -3.120880 8 N dyy 208 -3.120237 8 N dxx
211 -3.134928 8 N dyy 213 -2.893579 8 N dzz
68 -2.015081 3 C s 101 1.903887 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784550D+01
MO Center= 2.7D+00, 1.6D-01, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.621503 7 O s 161 7.291767 7 O s
173 -3.231106 7 O dxx 176 -3.216340 7 O dyy
178 -3.228545 7 O dzz 182 -2.816649 7 O dyy
184 -2.781763 7 O dzz 179 -2.678064 7 O dxx
43 2.571813 2 C s 137 -2.262626 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789325D+01
MO Center= -8.0D-01, -2.0D+00, 1.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.196221 11 O s 258 7.180625 11 O s
273 -3.238170 11 O dyy 270 -3.221725 11 O dxx
275 -3.225683 11 O dzz 235 2.889817 10 C py
276 -2.866842 11 O dxx 281 -2.866825 11 O dzz
279 -2.754208 11 O dyy 39 -2.630794 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546810D+01
MO Center= -9.2D-01, 5.5D-01, 7.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.809805 2 C s 14 6.766991 1 C s
68 5.387573 3 C s 39 4.935250 2 C s
35 4.688125 2 C s 136 3.822728 6 C s
64 3.548120 3 C s 237 3.457983 10 C s
233 3.403009 10 C s 31 -3.360477 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563391D+01
MO Center= -2.2D+00, 2.4D-01, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.730193 1 C s 6 5.415215 1 C s
39 -4.956523 2 C s 2 -4.239864 1 C s
136 -3.983065 6 C s 14 3.002044 1 C s
27 -2.835836 1 C dyy 29 -2.642176 1 C dzz
21 -2.602787 1 C dyy 23 -2.615539 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598440D+01
MO Center= -4.8D-01, 1.5D-01, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.146362 10 C s 68 -4.783048 3 C s
229 3.832954 10 C s 14 3.534346 1 C s
43 -3.512896 2 C s 64 -3.518414 3 C s
225 -3.173157 10 C s 60 3.000730 3 C s
136 2.953419 6 C s 198 -2.615648 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600175D+01
MO Center= 7.1D-01, -1.8D-02, -4.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.537846 6 C s 233 -4.138970 10 C s
132 4.029164 6 C s 43 -3.991121 2 C s
128 -3.711433 6 C s 150 -3.003908 6 C dxx
153 -2.921406 6 C dyy 155 -2.766837 6 C dzz
229 -2.464560 10 C s 149 -2.363234 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.638642D+01
MO Center= -3.3D-01, 2.5D-01, 2.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.624048 2 C s 233 -6.616708 10 C s
68 -5.642769 3 C s 136 -4.995263 6 C s
35 3.698621 2 C s 31 -2.856613 2 C s
43 -2.724881 2 C s 64 -2.605349 3 C s
132 -2.538318 6 C s 14 2.257380 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151396D+01
MO Center= 8.9D-01, 5.1D-01, -4.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.098316 4 N s 194 6.995393 8 N s
89 -3.522456 4 N s 93 3.262632 4 N s
136 -3.155531 6 C s 68 -3.103817 3 C s
111 -2.962738 4 N dxx 114 -2.900380 4 N dyy
186 -2.855488 8 N s 233 -2.791572 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198141D+01
MO Center= 8.9D-01, 3.2D-02, -4.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.112621 8 N s 97 -5.296247 4 N s
186 -3.553907 8 N s 190 3.563782 8 N s
93 -3.186936 4 N s 89 2.884057 4 N s
101 2.830727 4 N s 208 -2.823355 8 N dxx
211 -2.776603 8 N dyy 198 -2.762763 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758751D+01
MO Center= 2.7D+00, 1.7D-01, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.787734 7 O s 161 5.005210 7 O s
157 -4.262064 7 O s 43 2.901774 2 C s
156 2.649946 7 O s 182 -2.601983 7 O dyy
184 -2.569780 7 O dzz 137 -2.517822 6 C px
179 -2.503738 7 O dxx 194 -2.374847 8 N s
Vector 319 Occ=0.000000D+00 E= 6.780727D+01
MO Center= -8.2D-01, -2.0D+00, 2.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.462311 11 O s 258 4.916336 11 O s
254 -4.279301 11 O s 235 3.232702 10 C py
39 -3.042385 2 C s 276 -2.678549 11 O dxx
281 -2.672754 11 O dzz 253 2.653868 11 O s
279 -2.592730 11 O dyy 40 -2.339991 2 C px
center of mass
--------------
x = 0.12128412 y = -0.05612614 z = -0.00840594
moments of inertia (a.u.)
------------------
601.065294309854 -150.606655991382 82.375013589366
-150.606655991382 1252.939310193297 3.306805847026
82.375013589366 3.306805847026 1831.729179491111
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.713438 -0.694889 -0.694889 0.676339
1 0 1 0 1.600915 0.911630 0.911630 -0.222344
1 0 0 1 0.077073 0.054229 0.054229 -0.031385
2 2 0 0 -45.777717 -363.660121 -363.660121 681.542525
2 1 1 0 -4.234073 -36.384093 -36.384093 68.534113
2 1 0 1 0.460354 22.755075 22.755075 -45.049796
2 0 2 0 -36.772549 -179.851330 -179.851330 322.930111
2 0 1 1 0.239527 0.616191 0.616191 -0.992855
2 0 0 2 -39.178502 -23.857531 -23.857531 8.536561
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.119297 0.434024 0.341742 -0.000168 0.000233 -0.000012
2 C -2.294619 0.506475 0.168273 0.000181 -0.000546 0.000247
3 C -0.934488 2.656319 0.101456 0.000122 0.000091 -0.000196
4 N 1.661956 2.681074 -0.072039 0.000309 0.000193 0.000108
5 H 2.621689 4.319822 -0.145115 -0.000155 -0.000108 0.000042
6 C 3.127785 0.518031 -0.203835 0.000118 -0.000350 -0.000391
7 O 5.411771 0.561905 -0.395332 -0.000372 0.000086 -0.000187
8 N 1.712233 -1.670781 -0.085554 0.000291 0.000283 0.000899
9 H 2.696654 -3.302712 -0.186405 0.000089 -0.000055 0.000014
10 C -0.928790 -1.896269 0.047213 -0.000164 0.000616 -0.000423
11 O -1.911119 -3.975457 0.062438 -0.000170 -0.000326 -0.000118
12 H -5.901470 2.332953 0.471381 0.000000 -0.000036 0.000034
13 H -5.724731 -0.644259 1.990007 -0.000042 -0.000110 -0.000014
14 H -5.932400 -0.502464 -1.304515 -0.000039 -0.000013 -0.000051
15 H -1.811481 4.499198 0.180469 -0.000001 0.000042 0.000049
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.24 |
----------------------------------------
| WALL | 0.21 | 188.91 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -454.29488477 -1.1D-05 0.00037 0.00010 0.00228 0.00760 5025.7
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 1.49806 0.00024
2 Stretch 1 12 1.08894 -0.00003
3 Stretch 1 13 1.09042 0.00006
4 Stretch 1 14 1.09071 0.00006
5 Stretch 2 3 1.34668 0.00020
6 Stretch 2 10 1.46395 -0.00029
7 Stretch 3 4 1.37711 -0.00000
8 Stretch 3 15 1.08081 0.00004
9 Stretch 4 5 1.00570 -0.00017
10 Stretch 4 6 1.38446 -0.00003
11 Stretch 6 7 1.21310 -0.00035
12 Stretch 6 8 1.38081 -0.00021
13 Stretch 8 9 1.00995 0.00009
14 Stretch 8 10 1.40441 0.00026
15 Stretch 10 11 1.21690 0.00037
16 Bend 1 2 3 123.81504 -0.00002
17 Bend 1 2 10 118.23398 0.00008
18 Bend 2 1 12 111.06990 0.00001
19 Bend 2 1 13 110.82870 0.00001
20 Bend 2 1 14 110.87353 0.00000
21 Bend 2 3 4 122.89067 0.00001
22 Bend 2 3 15 122.12272 0.00000
23 Bend 2 10 8 114.81568 0.00002
24 Bend 2 10 11 125.03564 -0.00001
25 Bend 3 2 10 117.94970 -0.00005
26 Bend 3 4 5 120.97122 -0.00002
27 Bend 3 4 6 123.67626 -0.00004
28 Bend 4 3 15 114.98661 -0.00001
29 Bend 4 6 7 123.13416 -0.00007
30 Bend 4 6 8 112.78632 0.00004
31 Bend 5 4 6 115.34255 0.00006
32 Bend 6 8 9 115.78872 -0.00004
33 Bend 6 8 10 127.83485 0.00002
34 Bend 7 6 8 124.07920 0.00004
35 Bend 8 10 11 120.14830 -0.00001
36 Bend 9 8 10 116.31357 0.00001
37 Bend 12 1 13 108.71233 0.00000
38 Bend 12 1 14 108.64158 -0.00000
39 Bend 13 1 14 106.57214 -0.00003
40 Torsion 1 2 3 4 -179.64116 0.00004
41 Torsion 1 2 3 15 0.34431 0.00002
42 Torsion 1 2 10 8 -179.35867 0.00003
43 Torsion 1 2 10 11 0.41827 -0.00000
44 Torsion 2 3 4 5 179.04227 -0.00003
45 Torsion 2 3 4 6 0.24492 -0.00002
46 Torsion 2 10 8 6 -2.50269 -0.00015
47 Torsion 2 10 8 9 -179.47588 -0.00001
48 Torsion 3 2 1 12 -1.97904 -0.00003
49 Torsion 3 2 1 13 -122.93713 -0.00005
50 Torsion 3 2 1 14 118.91983 -0.00003
51 Torsion 3 2 10 8 1.03677 0.00005
52 Torsion 3 2 10 11 -179.18628 0.00002
53 Torsion 3 4 6 7 178.83196 -0.00005
54 Torsion 3 4 6 8 -1.36670 -0.00006
55 Torsion 4 3 2 10 -0.06049 0.00002
56 Torsion 4 6 8 9 179.60262 0.00002
57 Torsion 4 6 8 10 2.61589 0.00015
58 Torsion 5 4 3 15 -0.94416 -0.00002
59 Torsion 5 4 6 7 -0.02707 -0.00003
60 Torsion 5 4 6 8 179.77428 -0.00005
61 Torsion 6 4 3 15 -179.74151 -0.00000
62 Torsion 6 8 10 11 177.70852 -0.00012
63 Torsion 7 6 8 9 -0.59823 0.00000
64 Torsion 7 6 8 10 -177.58495 0.00013
65 Torsion 9 8 10 11 0.73533 0.00001
66 Torsion 10 2 1 12 178.44140 -0.00001
67 Torsion 10 2 1 13 57.48331 -0.00003
68 Torsion 10 2 1 14 -60.65973 -0.00001
69 Torsion 10 2 3 15 179.92498 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.55530E-06
Largest S eigenvalue : 8.02277E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.56D-06 8.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 5013.8
Time prior to 1st pass: 5013.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948749631 -8.94D+02 4.75D-05 9.94D-05 5095.7
d= 0,ls=0.0,diis 2 -454.2948896199 -1.47D-05 1.94D-05 2.17D-05 5177.6
d= 0,ls=0.0,diis 3 -454.2948840018 5.62D-06 1.36D-05 8.63D-05 5259.4
d= 0,ls=0.0,diis 4 -454.2948915789 -7.58D-06 1.61D-06 4.55D-07 5341.4
d= 0,ls=0.0,diis 5 -454.2948916166 -3.77D-08 6.16D-07 1.14D-07 5423.2
Total DFT energy = -454.294891616574
One electron energy = -1488.523186090539
Coulomb energy = 655.097799169677
Exchange-Corr. energy = -60.486680538922
Nuclear repulsion energy = 439.617175843210
Numeric. integr. density = 65.999949451991
Total iterative time = 409.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911784D+01
MO Center= 2.9D+00, 3.0D-01, -2.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044162 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911554D+01
MO Center= -1.0D+00, -2.1D+00, 3.4D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463257 11 O s
262 0.047123 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439529D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457123 4 N s
97 0.058524 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438082D+01
MO Center= 9.1D-01, -8.8D-01, -4.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457104 8 N s
194 0.066559 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033500D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565323 6 C s 128 0.452880 6 C s
136 0.076074 6 C s 132 0.026782 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030187D+01
MO Center= -4.9D-01, -1.0D+00, 2.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452866 10 C s
233 0.063070 10 C s 229 0.029133 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025862D+01
MO Center= -4.9D-01, 1.4D+00, 5.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452713 3 C s
68 0.056850 3 C s 64 0.032897 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020967D+01
MO Center= -1.2D+00, 2.7D-01, 8.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452629 2 C s
39 0.057275 2 C s 43 -0.051617 2 C s
14 0.047169 1 C s 35 0.033872 2 C s
44 0.025202 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018609D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452816 1 C s
10 0.057046 1 C s 6 0.037558 1 C s
14 0.035370 1 C s 43 -0.035099 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091599D+00
MO Center= 1.6D+00, 9.2D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331559 7 O s 132 0.246866 6 C s
165 0.219835 7 O s 190 0.196573 8 N s
93 0.186984 4 N s 258 0.129438 11 O s
157 -0.114526 7 O s 136 0.112006 6 C s
128 -0.107369 6 C s 229 0.106237 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059671D+00
MO Center= -2.4D-01, -1.3D+00, -4.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409547 11 O s 262 0.298821 11 O s
229 0.212629 10 C s 161 -0.185457 7 O s
165 -0.147056 7 O s 254 -0.141886 11 O s
233 0.106671 10 C s 225 -0.096501 10 C s
253 -0.092129 11 O s 260 0.091794 11 O py
Vector 12 Occ=2.000000D+00 E=-9.922862D-01
MO Center= 1.0D+00, 7.3D-01, -6.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.365931 4 N s 161 -0.281411 7 O s
165 -0.196026 7 O s 64 0.162740 3 C s
97 0.148984 4 N s 89 -0.123144 4 N s
190 0.122279 8 N s 258 -0.122351 11 O s
133 -0.121380 6 C px 129 -0.097761 6 C px
Vector 13 Occ=2.000000D+00 E=-9.404173D-01
MO Center= 7.3D-01, -3.7D-01, -4.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.419774 8 N s 93 -0.227200 4 N s
194 0.195460 8 N s 258 -0.175992 11 O s
186 -0.143584 8 N s 97 -0.125098 4 N s
262 -0.116269 11 O s 134 -0.095541 6 C py
185 -0.094152 8 N s 230 0.086745 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305690D-01
MO Center= -9.3D-01, 4.8D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335405 2 C s 64 0.226690 3 C s
6 0.195470 1 C s 14 0.139940 1 C s
93 -0.139584 4 N s 39 0.137257 2 C s
43 -0.129284 2 C s 31 -0.127751 2 C s
229 0.105664 10 C s 30 -0.086089 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276210D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309705 1 C s 64 -0.263837 3 C s
132 0.162127 6 C s 94 0.140591 4 N px
10 0.119246 1 C s 2 -0.114291 1 C s
161 -0.101245 7 O s 68 -0.099387 3 C s
36 -0.094671 2 C px 90 0.094862 4 N px
Vector 16 Occ=2.000000D+00 E=-6.915091D-01
MO Center= -3.3D-01, 1.5D-01, 2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209977 10 C s 6 0.202392 1 C s
35 -0.120614 2 C s 64 0.113856 3 C s
95 0.113583 4 N py 190 0.112636 8 N s
191 0.111004 8 N px 215 0.110250 9 H s
231 -0.099308 10 C py 132 -0.093978 6 C s
Vector 17 Occ=2.000000D+00 E=-6.757058D-01
MO Center= 5.9D-01, -6.4D-04, -3.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234479 6 C s 229 -0.213250 10 C s
191 0.167977 8 N px 258 0.146776 11 O s
192 0.143158 8 N py 95 -0.134813 4 N py
64 0.129190 3 C s 262 0.126935 11 O s
118 -0.122717 5 H s 187 0.111245 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842363D-01
MO Center= -1.1D-01, 6.8D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218649 4 N px 35 0.198347 2 C s
65 -0.187782 3 C px 90 0.148103 4 N px
6 -0.137121 1 C s 61 -0.132026 3 C px
118 0.123844 5 H s 98 0.101293 4 N px
191 0.100075 8 N px 215 0.099208 9 H s
Vector 19 Occ=2.000000D+00 E=-5.778319D-01
MO Center= -3.2D-02, 1.4D-01, 7.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165736 6 C py 230 0.164917 10 C px
95 -0.163636 4 N py 37 0.159147 2 C py
191 -0.143939 8 N px 130 0.114266 6 C py
91 -0.112107 4 N py 226 0.112097 10 C px
64 0.110063 3 C s 33 0.109319 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337880D-01
MO Center= 4.0D-01, 3.4D-01, -1.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215434 8 N py 215 -0.176147 9 H s
66 0.149011 3 C py 188 0.147755 8 N py
313 0.136556 15 H s 214 -0.129321 9 H s
95 0.125377 4 N py 65 -0.110061 3 C px
118 0.108982 5 H s 312 0.109316 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948921D-01
MO Center= 7.3D-01, 1.2D-01, -4.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198401 6 C pz 96 0.173455 4 N pz
193 0.173897 8 N pz 197 0.141918 8 N pz
100 0.140217 4 N pz 131 0.131783 6 C pz
232 0.126420 10 C pz 164 0.123289 7 O pz
92 0.113929 4 N pz 189 0.114246 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854502D-01
MO Center= -9.3D-02, 1.2D-01, 4.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179368 11 O s 262 -0.179043 11 O s
66 0.172071 3 C py 260 0.165908 11 O py
229 0.146773 10 C s 313 0.139534 15 H s
62 0.125978 3 C py 165 -0.125079 7 O s
132 0.120389 6 C s 95 -0.118967 4 N py
Vector 23 Occ=2.000000D+00 E=-4.547321D-01
MO Center= 1.9D+00, 4.0D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.298875 7 O px 165 0.291653 7 O s
161 0.227116 7 O s 158 0.214810 7 O px
133 -0.205540 6 C px 166 0.194660 7 O px
129 -0.140652 6 C px 14 0.136961 1 C s
132 -0.130501 6 C s 43 -0.116240 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414909D-01
MO Center= -1.1D+00, -1.0D+00, 7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.242692 11 O s 260 0.232746 11 O py
231 -0.180365 10 C py 258 -0.173316 11 O s
256 0.166759 11 O py 264 0.150249 11 O py
259 0.145430 11 O px 8 0.130860 1 C py
227 -0.122437 10 C py 255 0.103528 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385538D-01
MO Center= -1.4D+00, -5.7D-02, 5.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217816 1 C pz 303 -0.156989 14 H s
5 0.155569 1 C pz 293 0.140849 13 H s
13 0.137200 1 C pz 135 -0.128755 6 C pz
38 0.118472 2 C pz 164 -0.116330 7 O pz
302 -0.110999 14 H s 232 0.104227 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180397D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248758 1 C px 36 -0.239801 2 C px
3 0.171143 1 C px 32 -0.162643 2 C px
40 -0.139966 2 C px 11 0.137934 1 C px
35 0.108855 2 C s 94 -0.102233 4 N px
230 0.093641 10 C px 43 0.092266 2 C s
Vector 27 Occ=2.000000D+00 E=-4.101783D-01
MO Center= -7.3D-01, -6.1D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212463 11 O pz 232 0.200590 10 C pz
265 0.176837 11 O pz 96 -0.147070 4 N pz
257 0.144798 11 O pz 9 -0.143129 1 C pz
193 0.137657 8 N pz 228 0.134643 10 C pz
236 0.121826 10 C pz 100 -0.118852 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.013468D-01
MO Center= -2.2D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.244928 1 C py 283 0.217750 12 H s
4 0.176102 1 C py 282 0.154518 12 H s
12 0.151149 1 C py 231 0.131595 10 C py
284 0.121801 12 H s 293 -0.109509 13 H s
37 -0.108200 2 C py 259 -0.106370 11 O px
Vector 29 Occ=2.000000D+00 E=-3.717819D-01
MO Center= 4.5D-01, 6.7D-01, -2.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209061 4 N pz 164 -0.201106 7 O pz
67 0.194583 3 C pz 100 0.180225 4 N pz
168 -0.168738 7 O pz 71 0.138831 3 C pz
92 0.137493 4 N pz 160 -0.137220 7 O pz
63 0.129060 3 C pz 135 -0.118754 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092046D-01
MO Center= 1.9D+00, -5.0D-02, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.359945 7 O py 167 0.322815 7 O py
159 0.250037 7 O py 151 0.149260 6 C dxy
259 -0.131143 11 O px 190 0.128819 8 N s
263 -0.116958 11 O px 260 0.105043 11 O py
255 -0.091528 11 O px 264 0.089723 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009230D-01
MO Center= 8.0D-01, -9.1D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.303436 8 N pz 197 0.279930 8 N pz
261 -0.238873 11 O pz 164 -0.215250 7 O pz
265 -0.209219 11 O pz 189 0.200339 8 N pz
168 -0.187249 7 O pz 257 -0.163161 11 O pz
160 -0.147219 7 O pz 201 0.075037 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809197D-01
MO Center= -2.0D-01, -1.4D+00, -8.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327387 11 O px 263 0.305802 11 O px
255 0.228072 11 O px 163 0.182931 7 O py
167 0.171504 7 O py 260 -0.154087 11 O py
264 -0.143181 11 O py 191 0.128072 8 N px
159 0.126574 7 O py 256 -0.106571 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558439D-01
MO Center= -2.1D-01, 4.7D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243385 2 C pz 96 -0.226767 4 N pz
100 -0.227856 4 N pz 42 0.208148 2 C pz
71 0.163613 3 C pz 34 0.160421 2 C pz
67 0.160346 3 C pz 164 0.159321 7 O pz
92 -0.150623 4 N pz 168 0.146610 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.709238D-02
MO Center= -5.0D-01, 2.3D-01, 4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.582626 2 C pz 75 -0.548726 3 C pz
71 -0.408012 3 C pz 236 0.281680 10 C pz
67 -0.264654 3 C pz 42 0.242423 2 C pz
104 0.222120 4 N pz 232 0.208320 10 C pz
17 -0.193052 1 C pz 265 -0.186736 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.469385D-02
MO Center= -9.3D-03, 2.9D+00, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.441446 1 C s 315 -2.393336 15 H s
237 1.647473 10 C s 74 1.518886 3 C py
43 -1.407285 2 C s 120 -1.055946 5 H s
44 0.995146 2 C px 72 0.608771 3 C s
239 0.604824 10 C py 73 -0.551745 3 C px
Vector 36 Occ=0.000000D+00 E=-5.641637D-03
MO Center= 8.9D-01, 2.0D-02, -6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.631073 2 C pz 139 0.532452 6 C pz
135 0.333104 6 C pz 75 -0.328676 3 C pz
240 -0.321080 10 C pz 236 -0.303971 10 C pz
168 -0.250811 7 O pz 131 0.219780 6 C pz
172 -0.214382 7 O pz 42 0.210430 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.220865D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.725417 1 C s 43 -4.957211 2 C s
237 2.671683 10 C s 285 -1.593906 12 H s
295 -1.215342 13 H s 305 -1.221369 14 H s
120 1.161882 5 H s 72 -1.046409 3 C s
239 0.897093 10 C py 44 0.844980 2 C px
Vector 38 Occ=0.000000D+00 E= 4.489931D-03
MO Center= 5.9D-01, -7.3D-01, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.846485 2 C s 217 -1.644695 9 H s
315 1.640135 15 H s 101 1.478863 4 N s
14 -1.357875 1 C s 140 -1.358457 6 C s
44 -1.339183 2 C px 237 -1.103336 10 C s
285 1.099357 12 H s 238 0.850913 10 C px
Vector 39 Occ=0.000000D+00 E= 2.560256D-02
MO Center= -3.2D-01, 3.3D-01, -7.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.844770 1 C s 43 -3.707477 2 C s
315 3.244358 15 H s 217 1.978910 9 H s
120 -1.885250 5 H s 72 -1.686068 3 C s
305 -1.655013 14 H s 74 -1.604741 3 C py
295 -1.331541 13 H s 198 1.184509 8 N s
Vector 40 Occ=0.000000D+00 E= 2.832422D-02
MO Center= -1.6D+00, 2.6D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.010250 13 H s 305 -1.878911 14 H s
75 1.128530 3 C pz 46 -0.981130 2 C pz
143 0.544552 6 C pz 240 0.544522 10 C pz
43 0.529996 2 C s 104 -0.427442 4 N pz
315 -0.419413 15 H s 14 -0.401893 1 C s
Vector 41 Occ=0.000000D+00 E= 3.741218D-02
MO Center= -1.2D+00, 7.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.069045 1 C s 43 -9.990374 2 C s
237 4.954152 10 C s 44 3.245469 2 C px
315 3.123193 15 H s 285 -3.094915 12 H s
15 2.494652 1 C px 45 2.218551 2 C py
72 -2.052267 3 C s 101 -2.058364 4 N s
Vector 42 Occ=0.000000D+00 E= 4.654476D-02
MO Center= -7.3D-01, 3.6D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.331111 1 C s 285 4.081500 12 H s
43 -3.857620 2 C s 237 3.111211 10 C s
315 -2.438377 15 H s 44 2.303098 2 C px
198 -1.846511 8 N s 15 1.766770 1 C px
295 -1.719611 13 H s 239 1.421530 10 C py
Vector 43 Occ=0.000000D+00 E= 5.322306D-02
MO Center= -1.2D+00, 1.8D-01, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.247966 14 H s 295 3.095178 13 H s
17 -1.732255 1 C pz 46 1.734330 2 C pz
75 -1.312906 3 C pz 240 -1.004868 10 C pz
143 -0.987409 6 C pz 201 0.580709 8 N pz
104 0.400433 4 N pz 285 0.239695 12 H s
Vector 44 Occ=0.000000D+00 E= 6.805392D-02
MO Center= -4.6D-01, 2.9D-01, 6.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.537889 1 C pz 295 -1.384196 13 H s
75 1.273073 3 C pz 305 1.070752 14 H s
143 -0.954360 6 C pz 240 -0.835170 10 C pz
46 -0.808835 2 C pz 43 0.771112 2 C s
285 0.446888 12 H s 14 -0.404322 1 C s
Vector 45 Occ=0.000000D+00 E= 7.216370D-02
MO Center= 5.3D-01, 3.0D-01, 1.5D-04, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.776225 15 H s 43 5.322904 2 C s
285 4.120173 12 H s 72 3.152095 3 C s
74 3.137791 3 C py 101 -2.807898 4 N s
141 -2.757394 6 C px 14 -2.355224 1 C s
44 -1.624000 2 C px 198 -1.563713 8 N s
Vector 46 Occ=0.000000D+00 E= 7.377755D-02
MO Center= -6.4D-01, 7.7D-01, 5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.122015 2 C s 14 -18.322665 1 C s
237 -8.583726 10 C s 44 -8.448833 2 C px
72 6.021520 3 C s 15 -4.929880 1 C px
73 3.188947 3 C px 45 -3.054128 2 C py
101 -3.057440 4 N s 140 2.879275 6 C s
Vector 47 Occ=0.000000D+00 E= 8.234667D-02
MO Center= -1.1D+00, 9.4D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.673324 1 C s 43 -15.510492 2 C s
237 8.861920 10 C s 44 7.716380 2 C px
315 -7.617533 15 H s 74 7.161831 3 C py
15 5.495252 1 C px 239 5.209702 10 C py
140 -5.062564 6 C s 45 2.126831 2 C py
Vector 48 Occ=0.000000D+00 E= 9.324913D-02
MO Center= -5.7D-01, 1.8D+00, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.957057 6 C s 315 -4.869973 15 H s
74 4.494384 3 C py 73 -3.021777 3 C px
120 -2.790085 5 H s 101 -2.401990 4 N s
72 2.257759 3 C s 238 -1.936577 10 C px
237 1.838593 10 C s 44 1.671056 2 C px
Vector 49 Occ=0.000000D+00 E= 9.822737D-02
MO Center= -7.8D-01, 2.8D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.909070 1 C pz 46 -1.083022 2 C pz
294 -1.028053 13 H s 295 -0.977486 13 H s
304 0.975806 14 H s 305 0.720708 14 H s
43 -0.529596 2 C s 236 -0.446645 10 C pz
73 -0.405229 3 C px 139 -0.406742 6 C pz
Vector 50 Occ=0.000000D+00 E= 1.085263D-01
MO Center= 6.7D-02, -4.1D-01, -7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.838328 8 N s 73 6.982900 3 C px
101 -7.016395 4 N s 43 5.452556 2 C s
140 -5.222827 6 C s 14 -5.193838 1 C s
237 -4.934600 10 C s 120 -4.133856 5 H s
45 4.089031 2 C py 217 3.169406 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127151D-01
MO Center= 7.9D-02, -5.2D-01, 6.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.825738 14 H s 295 -2.724096 13 H s
240 2.655923 10 C pz 143 -1.675822 6 C pz
17 1.653130 1 C pz 46 -1.541403 2 C pz
75 0.918012 3 C pz 238 0.586822 10 C px
14 -0.487692 1 C s 43 0.455887 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141572D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.108365 1 C s 43 -9.390843 2 C s
238 -6.304883 10 C px 285 -4.020556 12 H s
237 3.895458 10 C s 217 3.751146 9 H s
198 3.674570 8 N s 45 3.517083 2 C py
295 -2.680210 13 H s 305 -2.464552 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198509D-01
MO Center= 2.8D-01, 3.4D-01, 6.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.310046 1 C s 140 -7.402037 6 C s
73 6.095069 3 C px 237 4.687035 10 C s
141 4.266519 6 C px 142 -4.267218 6 C py
74 3.404345 3 C py 72 2.792005 3 C s
315 -2.680998 15 H s 266 -2.165249 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222317D-01
MO Center= -1.0D+00, 5.7D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.503475 1 C pz 295 -4.243905 13 H s
305 4.096921 14 H s 43 -2.787151 2 C s
46 -1.455267 2 C pz 140 1.226002 6 C s
143 1.175639 6 C pz 45 1.075239 2 C py
238 -0.985549 10 C px 14 0.963228 1 C s
Vector 55 Occ=0.000000D+00 E= 1.267430D-01
MO Center= -3.4D-01, -3.9D-01, 6.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.361336 2 C s 14 -13.799753 1 C s
238 9.463182 10 C px 45 -9.161575 2 C py
44 -7.638269 2 C px 142 5.359074 6 C py
72 4.591572 3 C s 15 -4.293715 1 C px
285 -3.794232 12 H s 237 -3.202037 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334883D-01
MO Center= 1.6D-01, -2.0D-01, -3.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.381325 1 C s 140 -7.644530 6 C s
315 4.423017 15 H s 141 4.356253 6 C px
73 4.307815 3 C px 237 4.093370 10 C s
120 -3.546425 5 H s 238 3.416971 10 C px
16 -3.207912 1 C py 305 -2.991229 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417564D-01
MO Center= 8.3D-02, 8.7D-01, -1.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.790370 2 C s 14 -11.055740 1 C s
315 -8.800449 15 H s 72 8.659823 3 C s
74 5.469662 3 C py 103 -5.336469 4 N py
217 -4.138407 9 H s 68 -3.915251 3 C s
142 -3.641570 6 C py 285 3.468424 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442058D-01
MO Center= -9.8D-01, -3.8D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.722275 2 C pz 240 -3.554217 10 C pz
75 -3.218339 3 C pz 17 -2.477218 1 C pz
43 -0.998359 2 C s 14 0.865700 1 C s
315 0.759359 15 H s 143 0.719634 6 C pz
44 0.708661 2 C px 74 -0.538289 3 C py
Vector 59 Occ=0.000000D+00 E= 1.532789D-01
MO Center= -1.4D+00, 4.0D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.465841 2 C s 14 11.772731 1 C s
140 7.780695 6 C s 285 -6.698950 12 H s
16 4.793932 1 C py 73 4.616998 3 C px
72 -4.442463 3 C s 315 3.909442 15 H s
101 -3.084344 4 N s 237 2.855529 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616425D-01
MO Center= -9.2D-01, 7.8D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.078255 2 C s 285 -6.958145 12 H s
315 6.550205 15 H s 74 -6.425014 3 C py
14 -5.868411 1 C s 140 -5.477176 6 C s
15 -4.910913 1 C px 142 -4.116473 6 C py
101 3.865475 4 N s 102 3.582099 4 N px
Vector 61 Occ=0.000000D+00 E= 1.727126D-01
MO Center= -8.0D-01, -2.1D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.220036 2 C s 14 -19.912382 1 C s
44 -10.657945 2 C px 237 -9.643376 10 C s
239 -6.298552 10 C py 15 -5.485671 1 C px
140 5.276516 6 C s 72 5.124023 3 C s
142 -5.073215 6 C py 74 -3.868854 3 C py
Vector 62 Occ=0.000000D+00 E= 1.739815D-01
MO Center= -1.4D+00, 9.3D-02, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.427417 2 C s 14 -7.968492 1 C s
305 -5.219878 14 H s 44 -4.638422 2 C px
295 4.491217 13 H s 237 -3.978687 10 C s
17 -3.747440 1 C pz 239 -2.630168 10 C py
15 -2.266956 1 C px 72 2.158831 3 C s
Vector 63 Occ=0.000000D+00 E= 1.809988D-01
MO Center= -5.0D-01, -1.4D-01, -7.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.208358 1 C s 43 -11.186823 2 C s
238 8.763348 10 C px 45 7.205662 2 C py
198 -6.982755 8 N s 15 6.260186 1 C px
16 -5.892731 1 C py 237 5.120316 10 C s
285 5.134533 12 H s 142 -3.699044 6 C py
Vector 64 Occ=0.000000D+00 E= 1.960828D-01
MO Center= -5.9D-01, 3.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.189083 2 C s 14 38.683346 1 C s
44 21.354461 2 C px 237 19.807939 10 C s
15 8.654728 1 C px 45 6.995322 2 C py
72 -6.645023 3 C s 238 -6.524355 10 C px
239 6.278018 10 C py 101 -4.719424 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980414D-01
MO Center= 4.7D-01, 4.6D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.501772 4 N s 140 -7.614224 6 C s
198 6.863594 8 N s 136 -5.191282 6 C s
14 -5.101322 1 C s 73 -4.714731 3 C px
74 4.519860 3 C py 315 -4.213683 15 H s
43 3.960236 2 C s 39 3.181658 2 C s
Vector 66 Occ=0.000000D+00 E= 2.001388D-01
MO Center= -1.1D+00, 1.5D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.215022 2 C s 14 8.133143 1 C s
44 4.826805 2 C px 237 4.379145 10 C s
294 -2.192749 13 H s 304 2.131110 14 H s
15 2.028988 1 C px 75 -2.022613 3 C pz
101 -1.759899 4 N s 240 1.761206 10 C pz
Vector 67 Occ=0.000000D+00 E= 2.055626D-01
MO Center= -1.4D+00, 1.9D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.188728 1 C s 43 -66.991979 2 C s
237 31.401386 10 C s 44 29.075076 2 C px
15 14.732739 1 C px 72 -14.180949 3 C s
45 13.174016 2 C py 140 -11.421228 6 C s
239 5.243464 10 C py 199 5.119658 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117712D-01
MO Center= 1.3D-02, 2.5D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 15.668167 6 C s 14 -14.188442 1 C s
238 -11.290516 10 C px 73 -9.731322 3 C px
237 -6.900542 10 C s 72 -6.692846 3 C s
198 5.951798 8 N s 15 -5.916806 1 C px
74 -5.797710 3 C py 102 -5.570166 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127481D-01
MO Center= 8.3D-01, -1.2D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.710227 1 C s 43 -5.954901 2 C s
237 4.129244 10 C s 140 -3.553911 6 C s
201 -3.037579 8 N pz 44 3.003741 2 C px
46 -2.716429 2 C pz 15 2.486279 1 C px
104 -2.396197 4 N pz 240 2.301311 10 C pz
Vector 70 Occ=0.000000D+00 E= 2.344697D-01
MO Center= 3.5D-02, 7.7D-01, 7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.806025 1 C s 43 -20.287826 2 C s
140 -17.175531 6 C s 73 8.536079 3 C px
44 6.725015 2 C px 45 6.736573 2 C py
15 6.606957 1 C px 72 -6.213244 3 C s
198 6.096000 8 N s 315 5.976197 15 H s
Vector 71 Occ=0.000000D+00 E= 2.410244D-01
MO Center= 1.0D-01, 9.6D-02, 7.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.983079 4 N s 74 5.968499 3 C py
315 -5.367282 15 H s 73 -4.414044 3 C px
136 -4.065761 6 C s 14 -3.763386 1 C s
45 -3.233450 2 C py 238 -2.552549 10 C px
198 2.257346 8 N s 44 2.098290 2 C px
Vector 72 Occ=0.000000D+00 E= 2.438075D-01
MO Center= -4.9D-01, -1.3D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.707633 1 C s 43 -21.409898 2 C s
73 8.585648 3 C px 45 7.711612 2 C py
44 7.610181 2 C px 237 7.180692 10 C s
140 -6.468212 6 C s 200 -6.400653 8 N py
15 6.344111 1 C px 238 -5.866778 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610148D-01
MO Center= -8.0D-02, 3.8D-01, 3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.014240 2 C s 14 -12.566412 1 C s
140 -8.767441 6 C s 238 6.784599 10 C px
198 -5.803785 8 N s 237 -5.691678 10 C s
74 -5.438680 3 C py 44 -4.651557 2 C px
285 4.286058 12 H s 72 3.857652 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630554D-01
MO Center= 1.5D+00, -3.9D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.534656 2 C s 14 -3.445780 1 C s
44 -2.247470 2 C px 46 -2.158340 2 C pz
240 1.940832 10 C pz 172 -1.890480 7 O pz
143 1.840416 6 C pz 237 -1.607735 10 C s
17 1.544945 1 C pz 295 -1.339507 13 H s
Vector 75 Occ=0.000000D+00 E= 2.715772D-01
MO Center= 7.2D-01, -2.3D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.285413 2 C s 14 -14.887772 1 C s
44 -12.052558 2 C px 198 9.801966 8 N s
237 -9.264468 10 C s 238 6.868868 10 C px
45 -6.346992 2 C py 101 -6.311953 4 N s
140 -5.597858 6 C s 73 5.077719 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865626D-01
MO Center= 8.6D-01, 7.0D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.227474 4 N s 198 -9.972691 8 N s
238 6.947413 10 C px 74 -6.230969 3 C py
72 -6.063479 3 C s 73 -5.353547 3 C px
315 5.247062 15 H s 43 -4.285816 2 C s
103 3.662636 4 N py 102 -3.635138 4 N px
Vector 77 Occ=0.000000D+00 E= 2.982242D-01
MO Center= 5.0D-01, 8.4D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.139537 8 N s 74 -13.348181 3 C py
315 11.166509 15 H s 14 -9.963352 1 C s
103 8.731738 4 N py 237 -7.927025 10 C s
238 -6.203315 10 C px 45 4.763491 2 C py
119 -4.499592 5 H s 216 -4.442607 9 H s
Vector 78 Occ=0.000000D+00 E= 3.031374D-01
MO Center= -4.1D-01, -7.3D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.580094 1 C s 238 8.832753 10 C px
198 -6.021966 8 N s 74 5.466202 3 C py
216 5.346956 9 H s 200 5.117940 8 N py
15 4.702806 1 C px 237 4.559542 10 C s
199 -4.510646 8 N px 140 -4.431280 6 C s
Vector 79 Occ=0.000000D+00 E= 3.042626D-01
MO Center= -2.3D-01, -1.4D+00, 1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.802405 3 C px 140 -9.632647 6 C s
14 8.511105 1 C s 101 -8.195474 4 N s
45 8.094406 2 C py 239 -6.330566 10 C py
233 -6.247598 10 C s 136 -5.596858 6 C s
198 5.449217 8 N s 141 5.243866 6 C px
Vector 80 Occ=0.000000D+00 E= 3.177073D-01
MO Center= 2.4D-02, -7.7D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.199427 2 C px 101 -4.832491 4 N s
43 -4.303609 2 C s 240 -4.053001 10 C pz
140 -3.873321 6 C s 10 -3.806804 1 C s
103 -2.912931 4 N py 119 2.791986 5 H s
14 2.730210 1 C s 15 2.731508 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187136D-01
MO Center= -1.3D-01, -1.7D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.868283 2 C px 43 -8.613947 2 C s
101 -6.373148 4 N s 14 5.912087 1 C s
140 -5.509535 6 C s 103 -4.878201 4 N py
10 -4.831974 1 C s 119 4.458300 5 H s
15 4.081814 1 C px 237 3.954986 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283178D-01
MO Center= 1.5D-01, 1.4D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.447083 1 C s 43 -16.757283 2 C s
237 9.253769 10 C s 142 7.840317 6 C py
199 6.454474 8 N px 72 -5.543495 3 C s
102 -5.228618 4 N px 39 -4.350180 2 C s
10 3.864038 1 C s 103 -3.823341 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412970D-01
MO Center= 1.2D+00, -8.8D-02, -8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.665580 1 C s 140 -25.926707 6 C s
43 -22.532041 2 C s 44 19.632047 2 C px
237 18.411155 10 C s 141 11.136584 6 C px
15 6.666502 1 C px 45 5.556488 2 C py
39 -4.455011 2 C s 238 4.244829 10 C px
Vector 84 Occ=0.000000D+00 E= 3.574570D-01
MO Center= 2.9D-01, -1.4D-01, -1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.735588 2 C s 14 -15.217113 1 C s
238 12.175540 10 C px 72 7.870419 3 C s
140 -6.628818 6 C s 102 5.770567 4 N px
44 -5.729497 2 C px 200 5.518239 8 N py
169 -5.275592 7 O s 74 5.051218 3 C py
Vector 85 Occ=0.000000D+00 E= 3.644150D-01
MO Center= -4.3D-01, -4.3D-01, 2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.998289 11 O s 74 7.890045 3 C py
200 -7.299230 8 N py 14 6.131046 1 C s
103 -5.832438 4 N py 45 -5.739103 2 C py
198 5.438365 8 N s 216 -5.416815 9 H s
142 4.907197 6 C py 237 4.732946 10 C s
Vector 86 Occ=0.000000D+00 E= 3.701144D-01
MO Center= 1.2D-01, -3.0D-01, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.335336 2 C s 14 -15.074942 1 C s
103 -9.582630 4 N py 44 -9.400225 2 C px
200 -8.106312 8 N py 237 -7.938227 10 C s
45 -6.376131 2 C py 238 6.329407 10 C px
72 5.655103 3 C s 198 -5.555407 8 N s
Vector 87 Occ=0.000000D+00 E= 3.958786D-01
MO Center= 2.5D-01, -2.4D-01, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.247898 2 C s 74 -6.938948 3 C py
169 -5.975083 7 O s 73 5.682947 3 C px
315 5.560700 15 H s 44 -5.404056 2 C px
239 -5.055865 10 C py 266 -4.655907 11 O s
198 3.855222 8 N s 39 -3.697359 2 C s
Vector 88 Occ=0.000000D+00 E= 4.202726D-01
MO Center= 3.2D-01, -4.4D-01, 2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.987899 2 C s 14 36.583170 1 C s
44 17.493616 2 C px 237 16.381797 10 C s
169 10.702828 7 O s 72 -9.558203 3 C s
15 8.027159 1 C px 140 -7.723301 6 C s
45 6.638184 2 C py 266 -5.924264 11 O s
Vector 89 Occ=0.000000D+00 E= 4.235886D-01
MO Center= -2.0D+00, 5.0D-01, 8.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.728681 2 C s 14 -3.627582 1 C s
17 -3.177505 1 C pz 44 -2.095857 2 C px
305 -2.105972 14 H s 295 1.952670 13 H s
304 -1.892613 14 H s 294 1.873849 13 H s
237 -1.635670 10 C s 72 1.489079 3 C s
Vector 90 Occ=0.000000D+00 E= 4.478505D-01
MO Center= -7.3D-01, 4.4D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.339653 2 C s 68 -8.922154 3 C s
14 -8.693162 1 C s 233 8.718593 10 C s
72 6.481535 3 C s 101 6.446929 4 N s
198 -5.659200 8 N s 39 5.511011 2 C s
44 -4.966007 2 C px 103 -4.931101 4 N py
Vector 91 Occ=0.000000D+00 E= 4.534187D-01
MO Center= -1.1D+00, -1.6D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.429852 1 C s 43 -47.444878 2 C s
237 23.283114 10 C s 44 20.554895 2 C px
140 -11.861997 6 C s 15 11.297519 1 C px
45 10.727119 2 C py 39 9.267721 2 C s
72 -8.049726 3 C s 10 7.268774 1 C s
Vector 92 Occ=0.000000D+00 E= 4.606423D-01
MO Center= 4.1D-01, 2.0D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.561333 3 C s 199 7.676802 8 N px
233 7.025528 10 C s 10 -4.895117 1 C s
73 4.182863 3 C px 102 4.187553 4 N px
266 4.146717 11 O s 14 3.928604 1 C s
140 -3.913034 6 C s 119 -3.598291 5 H s
Vector 93 Occ=0.000000D+00 E= 4.716745D-01
MO Center= -9.0D-01, 4.3D-01, 3.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.583905 2 C s 14 -4.541402 1 C s
68 3.273005 3 C s 136 -2.995450 6 C s
44 -2.928100 2 C px 237 -2.490018 10 C s
198 2.366325 8 N s 10 -1.992662 1 C s
17 -1.783281 1 C pz 45 -1.645365 2 C py
Vector 94 Occ=0.000000D+00 E= 4.878633D-01
MO Center= -2.0D+00, 1.0D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.403997 1 C s 43 -12.820698 2 C s
238 -6.810663 10 C px 136 -6.387353 6 C s
266 -5.727213 11 O s 237 5.427846 10 C s
233 5.036292 10 C s 44 4.715266 2 C px
16 4.614405 1 C py 285 -4.372396 12 H s
Vector 95 Occ=0.000000D+00 E= 5.073303D-01
MO Center= -6.9D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.768517 2 C s 39 6.124921 2 C s
102 3.801174 4 N px 238 3.684539 10 C px
140 -3.651487 6 C s 73 3.541604 3 C px
69 3.510854 3 C px 136 3.265272 6 C s
101 -3.204910 4 N s 41 2.912217 2 C py
Vector 96 Occ=0.000000D+00 E= 5.186010D-01
MO Center= -1.7D+00, 1.4D-01, -1.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.664903 2 C s 14 -4.733118 1 C s
44 -3.748499 2 C px 46 -2.996493 2 C pz
237 -2.617019 10 C s 17 2.333578 1 C pz
140 -2.311896 6 C s 13 -2.223531 1 C pz
238 2.087585 10 C px 304 -2.033641 14 H s
Vector 97 Occ=0.000000D+00 E= 5.236482D-01
MO Center= -1.0D+00, 1.2D+00, 1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.828570 2 C s 14 -3.129312 1 C s
71 1.747880 3 C pz 44 -1.680149 2 C px
304 1.495490 14 H s 237 -1.410773 10 C s
294 -1.389254 13 H s 75 -1.164565 3 C pz
136 -1.161503 6 C s 45 -1.021522 2 C py
Vector 98 Occ=0.000000D+00 E= 5.304147D-01
MO Center= -4.6D-01, 1.5D-01, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.669904 2 C s 14 -17.758768 1 C s
44 -11.065176 2 C px 136 -9.475042 6 C s
237 -8.397799 10 C s 45 -6.600728 2 C py
101 6.494044 4 N s 200 6.331920 8 N py
68 -6.103967 3 C s 140 -6.092865 6 C s
Vector 99 Occ=0.000000D+00 E= 5.362440D-01
MO Center= -5.4D-01, 8.7D-01, 7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.408721 10 C s 73 -9.063605 3 C px
101 8.491791 4 N s 140 7.939623 6 C s
68 -7.387838 3 C s 198 -7.336823 8 N s
136 6.299783 6 C s 314 -4.891162 15 H s
103 4.650261 4 N py 45 -4.602082 2 C py
Vector 100 Occ=0.000000D+00 E= 5.573061D-01
MO Center= -2.1D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.502653 2 C s 10 -19.153727 1 C s
14 -19.104446 1 C s 237 -10.055376 10 C s
44 -8.251437 2 C px 101 -6.197252 4 N s
72 6.101260 3 C s 6 5.965100 1 C s
68 5.113169 3 C s 239 -4.841388 10 C py
Vector 101 Occ=0.000000D+00 E= 5.649333D-01
MO Center= -1.8D-01, -1.3D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.541996 2 C s 14 -10.838452 1 C s
101 -9.585498 4 N s 44 -8.740408 2 C px
198 -8.306089 8 N s 238 7.336176 10 C px
68 6.019033 3 C s 72 5.802998 3 C s
233 5.734361 10 C s 119 5.149913 5 H s
Vector 102 Occ=0.000000D+00 E= 5.741629D-01
MO Center= -1.0D+00, -3.7D-01, 6.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.461997 2 C s 14 -2.383342 1 C s
13 2.303375 1 C pz 44 -2.263456 2 C px
305 -2.186072 14 H s 101 -2.159407 4 N s
198 -2.024291 8 N s 294 -1.948387 13 H s
295 1.954374 13 H s 238 1.786725 10 C px
Vector 103 Occ=0.000000D+00 E= 5.847964D-01
MO Center= -3.0D-01, -7.0D-02, 1.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.229275 2 C s 14 -3.241565 1 C s
44 -2.428881 2 C px 13 -2.251873 1 C pz
198 -1.919317 8 N s 39 -1.739190 2 C s
238 1.715108 10 C px 304 -1.676210 14 H s
46 1.662713 2 C pz 72 1.604779 3 C s
Vector 104 Occ=0.000000D+00 E= 5.915655D-01
MO Center= -1.3D+00, -1.3D-01, 6.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.191610 10 C s 198 -7.962193 8 N s
39 -6.815221 2 C s 12 3.344990 1 C py
136 3.128361 6 C s 238 2.934076 10 C px
229 -2.843628 10 C s 194 -2.581344 8 N s
140 2.255040 6 C s 284 -2.120641 12 H s
Vector 105 Occ=0.000000D+00 E= 6.001567D-01
MO Center= -7.8D-01, 1.7D+00, 7.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.081860 3 C s 74 10.585581 3 C py
101 -8.391795 4 N s 14 7.802448 1 C s
237 7.756601 10 C s 43 -7.295411 2 C s
140 7.276171 6 C s 314 -6.885995 15 H s
315 -6.367121 15 H s 136 5.570178 6 C s
Vector 106 Occ=0.000000D+00 E= 6.105580D-01
MO Center= 1.5D-01, 2.6D-01, -6.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.668212 2 C s 136 -3.466076 6 C s
14 -2.978618 1 C s 74 2.129758 3 C py
101 1.700248 4 N s 103 -1.684162 4 N py
315 -1.615153 15 H s 237 -1.572209 10 C s
236 1.448104 10 C pz 199 -1.398350 8 N px
Vector 107 Occ=0.000000D+00 E= 6.142805D-01
MO Center= -3.9D-01, 9.9D-02, 8.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.340380 6 C s 14 15.077077 1 C s
43 -14.891506 2 C s 39 -9.534239 2 C s
198 -8.314035 8 N s 237 7.598141 10 C s
10 7.095597 1 C s 45 6.207934 2 C py
101 -5.508073 4 N s 44 5.156364 2 C px
Vector 108 Occ=0.000000D+00 E= 6.232174D-01
MO Center= -8.2D-01, 3.0D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.738687 2 C s 14 3.407484 1 C s
46 1.913413 2 C pz 42 -1.896134 2 C pz
237 1.816434 10 C s 44 1.597194 2 C px
199 1.395253 8 N px 72 -1.263731 3 C s
103 1.264683 4 N py 236 1.234579 10 C pz
Vector 109 Occ=0.000000D+00 E= 6.334821D-01
MO Center= 8.3D-01, 5.0D-01, 5.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.329078 2 C s 14 -13.514535 1 C s
136 -8.910685 6 C s 199 -8.080041 8 N px
102 7.437117 4 N px 44 -7.083006 2 C px
237 -7.088304 10 C s 142 -6.940006 6 C py
72 6.784528 3 C s 198 -5.710434 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414840D-01
MO Center= 6.9D-01, 2.5D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.158444 6 C s 10 -9.970135 1 C s
39 9.919883 2 C s 14 -8.717044 1 C s
140 7.547273 6 C s 169 -5.757778 7 O s
132 -5.542298 6 C s 238 -3.929385 10 C px
200 -3.415995 8 N py 304 3.421454 14 H s
Vector 111 Occ=0.000000D+00 E= 6.569185D-01
MO Center= 1.5D-01, 9.7D-02, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.279688 10 C s 43 12.597187 2 C s
68 9.009696 3 C s 101 -7.955077 4 N s
238 7.046091 10 C px 72 4.973718 3 C s
198 -4.491226 8 N s 229 -4.442349 10 C s
44 -4.399253 2 C px 199 4.201811 8 N px
Vector 112 Occ=0.000000D+00 E= 6.691047D-01
MO Center= -5.9D-01, -2.5D-01, 7.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.468939 2 C s 10 9.256024 1 C s
266 -6.392239 11 O s 233 5.910106 10 C s
74 5.796739 3 C py 40 4.657405 2 C px
45 -3.992692 2 C py 68 3.905577 3 C s
234 -3.791569 10 C px 314 -3.625073 15 H s
Vector 113 Occ=0.000000D+00 E= 6.834696D-01
MO Center= -4.1D-01, -4.4D-02, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.143848 10 C s 39 10.488031 2 C s
14 -6.774496 1 C s 200 6.761105 8 N py
103 6.022079 4 N py 44 5.987767 2 C px
119 -5.548885 5 H s 216 5.062058 9 H s
140 -4.841816 6 C s 40 4.786166 2 C px
Vector 114 Occ=0.000000D+00 E= 6.916060D-01
MO Center= 1.9D-01, 7.8D-01, -2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.941921 2 C px 68 -3.481579 3 C s
39 2.471431 2 C s 304 2.223395 14 H s
137 -2.184522 6 C px 41 1.834412 2 C py
238 -1.810505 10 C px 14 -1.786078 1 C s
140 -1.792218 6 C s 233 -1.734149 10 C s
Vector 115 Occ=0.000000D+00 E= 6.966675D-01
MO Center= -2.7D-01, 3.2D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.297663 8 N py 216 7.669918 9 H s
68 6.815568 3 C s 103 6.787867 4 N py
238 6.433725 10 C px 119 -6.293003 5 H s
10 -5.605467 1 C s 233 -5.449526 10 C s
101 5.342533 4 N s 198 -4.961996 8 N s
Vector 116 Occ=0.000000D+00 E= 7.107712D-01
MO Center= 3.0D-01, -6.0D-01, -4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.841965 2 C pz 201 1.727377 8 N pz
240 -1.537543 10 C pz 198 -1.443128 8 N s
14 -1.401584 1 C s 139 -1.025001 6 C pz
140 1.000637 6 C s 13 0.951231 1 C pz
17 -0.953228 1 C pz 233 -0.901037 10 C s
Vector 117 Occ=0.000000D+00 E= 7.120704D-01
MO Center= 3.3D-01, -1.1D-01, -1.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.703615 8 N s 39 7.879673 2 C s
140 -6.346737 6 C s 68 -5.608830 3 C s
101 -5.455959 4 N s 41 5.407813 2 C py
70 4.653508 3 C py 97 -4.609346 4 N s
10 -3.927591 1 C s 138 3.782543 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350723D-01
MO Center= 7.6D-01, 2.7D-01, -4.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.682311 1 C s 43 -18.263030 2 C s
140 -13.644958 6 C s 237 12.757514 10 C s
44 11.252929 2 C px 198 -6.568758 8 N s
101 6.341252 4 N s 233 6.280117 10 C s
15 5.358714 1 C px 68 5.359900 3 C s
Vector 119 Occ=0.000000D+00 E= 7.509979D-01
MO Center= 9.6D-02, -7.0D-02, 2.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.020256 2 C s 68 -12.678384 3 C s
43 12.090527 2 C s 198 -7.596864 8 N s
40 7.360357 2 C px 103 -7.377032 4 N py
97 6.805471 4 N s 235 -6.700090 10 C py
72 5.841414 3 C s 74 5.741438 3 C py
Vector 120 Occ=0.000000D+00 E= 7.709031D-01
MO Center= 3.8D-01, 1.3D-02, -6.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.945173 8 N s 68 1.614897 3 C s
101 -1.482108 4 N s 39 -1.304652 2 C s
46 -1.215965 2 C pz 201 -1.111848 8 N pz
240 1.116339 10 C pz 103 1.084422 4 N py
17 1.052809 1 C pz 154 -0.959411 6 C dyz
Vector 121 Occ=0.000000D+00 E= 7.776689D-01
MO Center= 3.3D-01, 1.2D+00, -7.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.080057 4 N pz 101 -1.257236 4 N s
100 -1.145766 4 N pz 42 1.110302 2 C pz
75 -1.086455 3 C pz 198 1.040041 8 N s
71 -1.023616 3 C pz 143 -0.904680 6 C pz
97 0.839806 4 N s 236 -0.763139 10 C pz
Vector 122 Occ=0.000000D+00 E= 7.918829D-01
MO Center= 4.6D-01, 6.4D-01, 6.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.151227 8 N s 101 14.106451 4 N s
68 -9.652312 3 C s 103 -8.616140 4 N py
97 -8.117601 4 N s 233 5.831834 10 C s
45 -5.753432 2 C py 199 5.326925 8 N px
119 5.266563 5 H s 194 5.156400 8 N s
Vector 123 Occ=0.000000D+00 E= 8.099948D-01
MO Center= 5.7D-02, -1.5D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.013005 1 C s 43 -8.163746 2 C s
10 -5.166176 1 C s 101 -4.482429 4 N s
44 4.141690 2 C px 39 4.010629 2 C s
237 3.672566 10 C s 40 -3.423364 2 C px
169 3.004434 7 O s 97 2.960619 4 N s
Vector 124 Occ=0.000000D+00 E= 8.125942D-01
MO Center= -1.3D-01, 3.0D-01, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.858632 1 C s 43 -14.635887 2 C s
39 9.333559 2 C s 10 -8.464700 1 C s
237 7.620918 10 C s 44 7.572047 2 C px
101 -6.554366 4 N s 97 5.744449 4 N s
233 -5.575479 10 C s 140 -5.078449 6 C s
Vector 125 Occ=0.000000D+00 E= 8.335095D-01
MO Center= -1.5D+00, 2.2D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.141196 10 C s 101 1.603977 4 N s
198 -1.561467 8 N s 97 -1.342016 4 N s
41 1.156628 2 C py 200 -1.126975 8 N py
140 1.006693 6 C s 194 0.992476 8 N s
45 -0.789903 2 C py 69 0.775572 3 C px
Vector 126 Occ=0.000000D+00 E= 8.409176D-01
MO Center= -2.4D-01, 1.1D-01, 2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.229959 2 C s 233 -10.568773 10 C s
140 -6.182324 6 C s 14 6.070830 1 C s
10 -4.858689 1 C s 97 4.492966 4 N s
73 4.233923 3 C px 169 -3.840474 7 O s
41 -3.774459 2 C py 200 3.731297 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584448D-01
MO Center= -3.0D-01, 6.0D-01, 1.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.810440 1 C s 69 -6.892404 3 C px
39 -6.496763 2 C s 138 5.977614 6 C py
234 5.489985 10 C px 198 5.402157 8 N s
41 -4.926024 2 C py 98 -4.522730 4 N px
40 4.130425 2 C px 97 3.989814 4 N s
Vector 128 Occ=0.000000D+00 E= 8.929823D-01
MO Center= -6.8D-01, 2.3D-01, 7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.359788 10 C py 43 -1.187067 2 C s
14 1.153916 1 C s 262 1.107236 11 O s
39 -1.025056 2 C s 100 -0.891628 4 N pz
152 0.894668 6 C dxz 97 0.867284 4 N s
266 0.846819 11 O s 237 0.741841 10 C s
Vector 129 Occ=0.000000D+00 E= 9.027281D-01
MO Center= 1.1D-01, -9.7D-02, -6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.988672 8 N s 10 8.477486 1 C s
97 7.794451 4 N s 266 5.950108 11 O s
262 5.499410 11 O s 235 5.417677 10 C py
233 -4.939998 10 C s 39 -4.433798 2 C s
138 -4.401794 6 C py 234 4.296075 10 C px
Vector 130 Occ=0.000000D+00 E= 9.176540D-01
MO Center= -4.0D-01, -9.1D-02, 3.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.233346 8 N s 14 5.872051 1 C s
138 4.507524 6 C py 43 -4.121834 2 C s
237 3.980424 10 C s 97 -3.676076 4 N s
233 -3.663596 10 C s 40 3.530411 2 C px
234 -3.407333 10 C px 199 3.098797 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470613D-01
MO Center= 8.4D-02, -2.7D-01, -1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.203641 1 C s 43 -12.917888 2 C s
194 12.306874 8 N s 39 -9.762783 2 C s
234 -8.760561 10 C px 136 -7.625944 6 C s
137 7.501490 6 C px 44 6.877810 2 C px
140 -6.859650 6 C s 10 6.746243 1 C s
Vector 132 Occ=0.000000D+00 E= 9.672311D-01
MO Center= -1.2D+00, 5.2D-01, 9.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.904254 2 C pz 71 -1.495714 3 C pz
86 1.301442 3 C dyz 100 1.113804 4 N pz
13 -0.814074 1 C pz 236 -0.813806 10 C pz
233 -0.660436 10 C s 69 -0.591412 3 C px
197 0.584489 8 N pz 303 -0.577128 14 H s
Vector 133 Occ=0.000000D+00 E= 9.927952D-01
MO Center= -8.8D-02, 2.4D-01, -1.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.009422 8 N pz 71 1.331415 3 C pz
154 1.305541 6 C dyz 14 -1.121284 1 C s
100 -1.103491 4 N pz 13 0.927681 1 C pz
28 -0.899361 1 C dyz 249 -0.900263 10 C dxz
43 0.886427 2 C s 39 0.805543 2 C s
Vector 134 Occ=0.000000D+00 E= 9.987781D-01
MO Center= -6.0D-01, 7.0D-01, 4.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.903631 3 C s 97 -10.830124 4 N s
40 -9.418540 2 C px 39 -6.579227 2 C s
234 5.701030 10 C px 41 -5.237279 2 C py
43 5.011933 2 C s 70 -4.952415 3 C py
14 -4.140866 1 C s 169 -4.036821 7 O s
Vector 135 Occ=0.000000D+00 E= 1.018935D+00
MO Center= -6.3D-01, 4.0D-01, 3.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.331689 10 C s 10 -8.164794 1 C s
97 -6.965060 4 N s 40 -6.711371 2 C px
136 6.591263 6 C s 69 6.368136 3 C px
41 6.226343 2 C py 68 5.772614 3 C s
235 4.333889 10 C py 102 3.340156 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047230D+00
MO Center= -6.5D-01, 1.1D-01, 9.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.786993 1 C s 40 2.637150 2 C px
233 -2.339250 10 C s 194 1.721975 8 N s
251 -1.692919 10 C dyz 43 -1.327274 2 C s
68 -1.190719 3 C s 41 -1.169681 2 C py
14 1.154263 1 C s 42 1.133540 2 C pz
Vector 137 Occ=0.000000D+00 E= 1.048537D+00
MO Center= -1.2D+00, -1.2D-01, 5.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.785037 2 C px 10 9.068128 1 C s
233 -7.934973 10 C s 194 6.446103 8 N s
68 -5.961183 3 C s 235 -5.055833 10 C py
39 4.333990 2 C s 70 4.120552 3 C py
43 -3.544263 2 C s 169 3.526938 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066698D+00
MO Center= 2.7D-01, -2.2D-01, -3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.760705 1 C pz 100 -1.448290 4 N pz
42 -1.211398 2 C pz 197 -1.103635 8 N pz
168 1.009627 7 O pz 265 0.973166 11 O pz
71 0.868781 3 C pz 139 0.844879 6 C pz
172 -0.835465 7 O pz 152 -0.827674 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094596D+00
MO Center= 4.3D-01, 3.6D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.458317 3 C s 40 -6.488245 2 C px
266 6.059545 11 O s 10 -5.814867 1 C s
70 -5.608568 3 C py 39 -5.554740 2 C s
169 -5.247571 7 O s 238 5.055360 10 C px
235 4.941232 10 C py 140 -4.855640 6 C s
Vector 140 Occ=0.000000D+00 E= 1.105638D+00
MO Center= 3.3D-01, -6.0D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.258250 6 C s 39 -5.947079 2 C s
235 4.186430 10 C py 266 3.353660 11 O s
169 -2.938693 7 O s 141 2.573351 6 C px
196 -2.366752 8 N py 140 -2.264118 6 C s
41 2.246595 2 C py 239 2.228717 10 C py
Vector 141 Occ=0.000000D+00 E= 1.109831D+00
MO Center= -8.9D-01, 1.4D-01, 2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.262559 1 C pz 293 -1.539651 13 H s
303 1.477556 14 H s 100 1.427807 4 N pz
28 -1.344715 1 C dyz 17 -1.059729 1 C pz
233 1.041617 10 C s 41 0.931892 2 C py
265 0.917402 11 O pz 240 0.907391 10 C pz
Vector 142 Occ=0.000000D+00 E= 1.116527D+00
MO Center= 6.4D-01, 2.6D-01, -8.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.674056 10 C s 39 -7.743841 2 C s
235 4.418646 10 C py 41 4.191466 2 C py
40 -4.065157 2 C px 43 -3.838533 2 C s
262 -3.163547 11 O s 10 -3.135923 1 C s
165 2.649252 7 O s 198 -2.585411 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123059D+00
MO Center= -5.0D-02, 5.8D-01, 2.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.462397 2 C s 69 1.525439 3 C px
70 1.494769 3 C py 68 -1.481640 3 C s
165 -1.316019 7 O s 262 1.293287 11 O s
13 -1.162638 1 C pz 40 1.026909 2 C px
168 1.018542 7 O pz 84 -0.996110 3 C dxz
Vector 144 Occ=0.000000D+00 E= 1.136095D+00
MO Center= 8.3D-02, -2.1D-01, 4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.330031 3 C s 43 6.609980 2 C s
39 -5.539246 2 C s 41 -5.400638 2 C py
136 5.172467 6 C s 235 -4.795427 10 C py
70 -4.581587 3 C py 233 -4.351258 10 C s
14 -4.249772 1 C s 99 4.054029 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140597D+00
MO Center= -2.7D-01, -1.0D+00, -6.5D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.622344 10 C s 136 8.838027 6 C s
194 -8.194870 8 N s 97 -7.798938 4 N s
266 -4.949651 11 O s 39 -4.568065 2 C s
137 -4.222674 6 C px 41 3.835233 2 C py
196 -3.796636 8 N py 69 3.449553 3 C px
Vector 146 Occ=0.000000D+00 E= 1.172134D+00
MO Center= 1.2D+00, 6.8D-02, -4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.899058 2 C s 39 1.525803 2 C s
168 1.400525 7 O pz 240 -1.323914 10 C pz
197 1.274705 8 N pz 139 -1.186008 6 C pz
41 1.161710 2 C py 46 1.159066 2 C pz
172 -0.966763 7 O pz 13 0.947167 1 C pz
Vector 147 Occ=0.000000D+00 E= 1.180421D+00
MO Center= 1.1D+00, 5.3D-02, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.020790 2 C s 43 5.309037 2 C s
41 4.992435 2 C py 233 -4.387843 10 C s
194 4.297143 8 N s 69 4.161444 3 C px
73 3.597346 3 C px 169 -3.514857 7 O s
142 -3.371516 6 C py 102 3.269885 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189702D+00
MO Center= -6.8D-01, 1.1D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.319531 1 C s 43 -17.732388 2 C s
136 -9.043431 6 C s 237 8.034665 10 C s
39 7.935461 2 C s 44 7.392585 2 C px
10 6.972656 1 C s 97 7.007221 4 N s
165 6.502948 7 O s 233 -5.780417 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190713D+00
MO Center= -9.7D-01, -8.9D-01, -2.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.117744 1 C s 43 -8.681963 2 C s
39 4.074018 2 C s 237 4.084048 10 C s
233 -4.040406 10 C s 136 -3.947456 6 C s
44 3.835298 2 C px 10 3.668809 1 C s
97 3.248015 4 N s 194 3.055771 8 N s
Vector 150 Occ=0.000000D+00 E= 1.215908D+00
MO Center= -1.9D-01, 3.3D-01, 2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.447003 2 C s 14 20.905185 1 C s
136 11.266608 6 C s 237 10.375286 10 C s
44 9.503505 2 C px 97 -8.371539 4 N s
194 -7.314169 8 N s 233 7.135527 10 C s
10 5.806162 1 C s 41 5.363542 2 C py
Vector 151 Occ=0.000000D+00 E= 1.229928D+00
MO Center= -1.2D+00, -3.4D-01, 5.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.101005 2 C s 233 13.926234 10 C s
14 -13.050783 1 C s 10 -9.263901 1 C s
44 -7.385447 2 C px 235 6.811734 10 C py
237 -6.827330 10 C s 41 6.760835 2 C py
40 -5.432396 2 C px 238 5.138615 10 C px
Vector 152 Occ=0.000000D+00 E= 1.233965D+00
MO Center= -9.3D-01, 1.1D-01, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.394545 2 C s 233 -5.046500 10 C s
43 3.988953 2 C s 14 -3.456548 1 C s
136 -3.000764 6 C s 68 -2.483956 3 C s
97 2.342481 4 N s 235 -2.182615 10 C py
237 -1.781804 10 C s 44 -1.738408 2 C px
Vector 153 Occ=0.000000D+00 E= 1.238809D+00
MO Center= -4.0D-01, 8.8D-02, 8.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.396842 2 C s 39 19.158425 2 C s
14 -16.674386 1 C s 233 -15.331760 10 C s
136 -12.661554 6 C s 97 9.227458 4 N s
44 -8.678332 2 C px 237 -8.530409 10 C s
68 -6.652094 3 C s 70 6.525914 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256113D+00
MO Center= -7.0D-01, 2.0D-01, 3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -9.988306 10 C s 39 9.527527 2 C s
43 -7.378062 2 C s 14 6.118911 1 C s
68 -5.680519 3 C s 41 -5.254587 2 C py
235 -4.417993 10 C py 44 4.063314 2 C px
97 -3.492931 4 N s 64 3.412983 3 C s
Vector 155 Occ=0.000000D+00 E= 1.275409D+00
MO Center= -5.7D-01, 7.0D-01, 8.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 31.980494 3 C s 39 -11.770775 2 C s
194 -10.599588 8 N s 70 -10.334924 3 C py
40 -9.800334 2 C px 97 -9.356701 4 N s
41 -9.308381 2 C py 101 -9.102037 4 N s
234 6.656388 10 C px 98 6.587213 4 N px
Vector 156 Occ=0.000000D+00 E= 1.280620D+00
MO Center= -7.2D-01, -1.1D-01, 6.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.069397 2 C s 136 -6.791879 6 C s
43 6.707879 2 C s 68 -6.642094 3 C s
262 -6.111553 11 O s 233 5.956400 10 C s
238 5.714959 10 C px 69 5.604484 3 C px
140 -5.620589 6 C s 98 5.269496 4 N px
Vector 157 Occ=0.000000D+00 E= 1.303521D+00
MO Center= -1.0D+00, -5.8D-02, 6.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.243757 3 C s 13 2.145187 1 C pz
97 1.780651 4 N s 194 1.657891 8 N s
55 1.589958 2 C dxz 57 -1.299962 2 C dyz
234 -1.277784 10 C px 101 1.161911 4 N s
304 1.157821 14 H s 14 -1.144381 1 C s
Vector 158 Occ=0.000000D+00 E= 1.313336D+00
MO Center= -7.2D-01, -2.2D-01, 5.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.667254 2 C s 136 -10.121528 6 C s
233 9.324903 10 C s 194 7.355288 8 N s
68 -5.412510 3 C s 196 5.088024 8 N py
235 -4.864705 10 C py 262 -4.413569 11 O s
43 3.793094 2 C s 70 3.687549 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340766D+00
MO Center= -5.5D-01, 3.8D-01, 3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.552466 10 C s 43 10.993191 2 C s
68 -8.341998 3 C s 41 7.317625 2 C py
136 -6.009649 6 C s 165 5.472566 7 O s
14 -5.242622 1 C s 103 -4.678301 4 N py
44 -4.341261 2 C px 69 4.337502 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351724D+00
MO Center= 1.1D-01, 1.4D-01, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.042966 2 C s 138 -5.448950 6 C py
69 4.878059 3 C px 41 4.682493 2 C py
99 -4.685374 4 N py 137 4.402750 6 C px
199 -4.305041 8 N px 233 -4.225417 10 C s
98 4.195225 4 N px 10 -3.824229 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373398D+00
MO Center= -2.6D-01, -5.0D-02, 2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.796668 2 C s 28 2.239618 1 C dyz
212 -1.222030 8 N dyz 26 -1.204686 1 C dxz
46 -1.009943 2 C pz 138 -0.988268 6 C py
195 -0.975210 8 N px 17 0.926851 1 C pz
210 -0.872127 8 N dxz 234 -0.863713 10 C px
Vector 162 Occ=0.000000D+00 E= 1.379636D+00
MO Center= -2.9D-01, 5.7D-01, 1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.625304 6 C s 43 -8.992219 2 C s
262 7.899972 11 O s 233 6.876684 10 C s
235 6.743419 10 C py 68 -5.159778 3 C s
14 4.827045 1 C s 165 -4.586027 7 O s
40 -4.244792 2 C px 39 3.948954 2 C s
Vector 163 Occ=0.000000D+00 E= 1.396674D+00
MO Center= 3.8D-01, 9.5D-01, 6.0D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.983543 3 C s 233 -9.033921 10 C s
119 -6.117873 5 H s 102 5.446930 4 N px
195 -5.396027 8 N px 234 -4.080458 10 C px
199 -3.565024 8 N px 103 3.399635 4 N py
64 -3.320540 3 C s 138 -3.236701 6 C py
Vector 164 Occ=0.000000D+00 E= 1.411450D+00
MO Center= -4.3D-01, -3.3D-01, 8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.903966 3 C s 39 7.579208 2 C s
136 7.591207 6 C s 43 -6.229542 2 C s
137 -4.980476 6 C px 262 -4.927149 11 O s
216 -4.669890 9 H s 235 -4.648570 10 C py
69 -3.936290 3 C px 200 -3.787170 8 N py
Vector 165 Occ=0.000000D+00 E= 1.427020D+00
MO Center= -1.6D+00, -5.9D-02, 2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.465748 1 C pz 303 2.447124 14 H s
28 -2.434942 1 C dyz 293 -2.440540 13 H s
137 2.030814 6 C px 304 1.830477 14 H s
9 1.665011 1 C pz 101 -1.660755 4 N s
165 -1.629106 7 O s 294 -1.452965 13 H s
Vector 166 Occ=0.000000D+00 E= 1.446960D+00
MO Center= -5.9D-01, -4.9D-03, 3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.194015 2 C s 233 4.600407 10 C s
216 -4.529060 9 H s 14 -4.082966 1 C s
45 -3.766728 2 C py 198 3.624470 8 N s
68 3.543418 3 C s 195 3.402191 8 N px
136 -3.280988 6 C s 39 -3.141552 2 C s
Vector 167 Occ=0.000000D+00 E= 1.454839D+00
MO Center= -2.9D-01, 2.4D-01, 4.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.044542 2 C px 136 11.380581 6 C s
39 9.114984 2 C s 97 8.897583 4 N s
235 -7.449966 10 C py 68 -7.316030 3 C s
70 7.210413 3 C py 194 6.352609 8 N s
266 -6.065244 11 O s 233 5.920127 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468343D+00
MO Center= -7.6D-01, 1.0D-02, 3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.769748 3 C s 136 8.713642 6 C s
101 -7.987905 4 N s 39 -6.512821 2 C s
10 5.374449 1 C s 97 -5.304705 4 N s
233 4.689050 10 C s 195 -3.887788 8 N px
41 -3.793886 2 C py 64 -3.615159 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480973D+00
MO Center= -2.7D-01, 3.1D-01, 2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.991883 2 C dyz 26 1.891149 1 C dxz
28 -1.800830 1 C dyz 68 -1.673099 3 C s
84 1.670439 3 C dxz 43 -1.503259 2 C s
86 1.439086 3 C dyz 55 1.407856 2 C dxz
39 1.210715 2 C s 113 1.208020 4 N dxz
Vector 170 Occ=0.000000D+00 E= 1.485979D+00
MO Center= -6.5D-01, 8.1D-01, -5.3D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.660723 1 C s 43 -7.470169 2 C s
39 6.795066 2 C s 10 6.631911 1 C s
136 -6.652358 6 C s 68 -5.931000 3 C s
74 5.857335 3 C py 103 -5.640183 4 N py
70 5.153767 3 C py 119 4.797908 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492273D+00
MO Center= -3.2D-01, 7.0D-02, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.872649 1 C s 68 3.276885 3 C s
14 3.042207 1 C s 233 2.819595 10 C s
39 -2.770137 2 C s 43 -2.598567 2 C s
303 2.191862 14 H s 28 -2.079033 1 C dyz
237 2.015037 10 C s 6 -1.781622 1 C s
Vector 172 Occ=0.000000D+00 E= 1.510924D+00
MO Center= -1.0D+00, 2.0D-01, 7.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.217398 2 C s 68 -13.646903 3 C s
233 -12.319617 10 C s 10 -11.854272 1 C s
195 -5.589680 8 N px 40 5.466423 2 C px
6 4.190253 1 C s 70 4.105527 3 C py
29 3.955514 1 C dzz 198 3.550533 8 N s
Vector 173 Occ=0.000000D+00 E= 1.519048D+00
MO Center= 1.1D-01, 5.8D-02, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.029621 8 N s 233 -7.659721 10 C s
97 -5.234657 4 N s 194 4.726122 8 N s
101 -4.051447 4 N s 14 -3.851328 1 C s
10 -3.339876 1 C s 234 -3.248303 10 C px
237 -3.136825 10 C s 69 2.921732 3 C px
Vector 174 Occ=0.000000D+00 E= 1.524980D+00
MO Center= 1.3D-01, -1.1D-01, -1.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.816069 2 C s 68 -10.946943 3 C s
198 -9.155352 8 N s 97 6.829493 4 N s
101 6.274475 4 N s 194 -5.932590 8 N s
40 5.579186 2 C px 138 -5.242961 6 C py
70 4.878467 3 C py 196 -3.460382 8 N py
Vector 175 Occ=0.000000D+00 E= 1.532928D+00
MO Center= 6.4D-01, 3.5D-01, -3.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.718878 6 C s 137 -12.209637 6 C px
165 11.099399 7 O s 97 -9.974024 4 N s
101 -8.585405 4 N s 194 -8.250722 8 N s
68 7.722683 3 C s 195 6.670975 8 N px
99 6.535848 4 N py 132 -5.784553 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565472D+00
MO Center= -1.8D-01, 4.1D-01, 1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.432101 4 N px 41 8.193333 2 C py
233 8.179764 10 C s 69 7.896620 3 C px
235 6.117212 10 C py 138 -5.386267 6 C py
14 -4.780064 1 C s 140 4.385111 6 C s
40 -4.059047 2 C px 99 -3.757411 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591569D+00
MO Center= -1.1D+00, 6.5D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.289246 8 N s 98 -6.150919 4 N px
234 -6.043891 10 C px 41 5.423833 2 C py
40 4.594805 2 C px 140 -4.396102 6 C s
195 -4.140484 8 N px 165 -3.938597 7 O s
262 -3.954347 11 O s 64 -3.811020 3 C s
Vector 178 Occ=0.000000D+00 E= 1.619164D+00
MO Center= -6.8D-01, 3.2D-01, -9.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -7.039038 10 C s 39 6.874250 2 C s
68 -5.403054 3 C s 40 5.329699 2 C px
235 -5.309752 10 C py 262 -4.362873 11 O s
10 3.339786 1 C s 14 -3.152514 1 C s
229 2.451204 10 C s 198 2.406681 8 N s
Vector 179 Occ=0.000000D+00 E= 1.619182D+00
MO Center= -9.0D-01, 3.2D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -4.690489 10 C s 10 4.327049 1 C s
14 -4.006450 1 C s 40 3.398995 2 C px
235 -3.197491 10 C py 6 -2.931844 1 C s
27 -2.811192 1 C dyy 262 -2.642562 11 O s
99 2.621340 4 N py 119 -2.474002 5 H s
Vector 180 Occ=0.000000D+00 E= 1.636843D+00
MO Center= -1.1D+00, -2.4D-01, 4.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.468164 2 C s 233 -16.362318 10 C s
68 -15.631283 3 C s 235 -12.915212 10 C py
40 12.536398 2 C px 262 -11.620045 11 O s
194 10.546172 8 N s 198 7.947609 8 N s
234 -7.275882 10 C px 196 6.531111 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675697D+00
MO Center= -2.9D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.366442 1 C s 43 -12.363498 2 C s
237 7.462125 10 C s 99 6.511092 4 N py
140 -6.075100 6 C s 137 -5.915821 6 C px
44 4.843170 2 C px 196 -4.065246 8 N py
136 4.005890 6 C s 6 3.752913 1 C s
Vector 182 Occ=0.000000D+00 E= 1.738913D+00
MO Center= 1.2D+00, 3.5D-01, -7.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.221146 6 C s 194 -7.135894 8 N s
137 -6.719961 6 C px 97 -6.441217 4 N s
68 5.909104 3 C s 99 5.526835 4 N py
140 4.897304 6 C s 196 -4.525588 8 N py
14 -4.213856 1 C s 165 4.112766 7 O s
Vector 183 Occ=0.000000D+00 E= 1.774768D+00
MO Center= 4.8D-01, -7.2D-01, -2.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.063675 2 C s 194 1.729172 8 N s
233 -1.605281 10 C s 10 -1.368023 1 C s
249 1.298365 10 C dxz 154 -1.258725 6 C dyz
235 -1.213520 10 C py 278 -1.155561 11 O dxz
183 1.085054 7 O dyz 57 -1.030093 2 C dyz
Vector 184 Occ=0.000000D+00 E= 1.781860D+00
MO Center= -3.1D-01, -7.9D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.089304 1 C s 233 -6.034601 10 C s
195 -4.778991 8 N px 137 4.446608 6 C px
39 -4.291375 2 C s 41 -4.199111 2 C py
196 3.999114 8 N py 215 3.794262 9 H s
136 -3.650354 6 C s 194 3.542019 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786666D+00
MO Center= 1.9D-01, -1.3D-01, -1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.394888 2 C s 233 -7.230897 10 C s
196 6.130036 8 N py 235 -5.435765 10 C py
98 4.814125 4 N px 64 4.190448 3 C s
215 3.979161 9 H s 10 -3.708798 1 C s
85 3.668968 3 C dyy 216 3.437386 9 H s
Vector 186 Occ=0.000000D+00 E= 1.835032D+00
MO Center= 3.5D-01, -1.2D-01, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.672013 10 C px 195 5.891537 8 N px
41 -5.858429 2 C py 138 5.758686 6 C py
14 -5.590265 1 C s 43 5.570032 2 C s
196 4.650468 8 N py 233 -3.882791 10 C s
235 -3.809387 10 C py 69 -3.787573 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851642D+00
MO Center= 3.8D-01, -3.5D-01, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.225014 8 N s 97 -5.581233 4 N s
43 -3.959902 2 C s 14 3.326362 1 C s
233 -3.093374 10 C s 41 -2.544149 2 C py
216 -2.340460 9 H s 200 -2.173082 8 N py
190 -2.095413 8 N s 213 -2.054282 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.927860D+00
MO Center= -6.8D-01, 7.1D-01, 6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.728197 1 C s 194 6.739207 8 N s
97 -4.887243 4 N s 41 4.681714 2 C py
14 4.529262 1 C s 56 3.863670 2 C dyy
82 -3.736855 3 C dxx 69 3.580662 3 C px
43 -3.270403 2 C s 6 -3.114634 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985638D+00
MO Center= 7.8D-01, -2.5D-01, -5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.146316 6 C dyz 249 1.932343 10 C dxz
57 -1.726726 2 C dyz 210 1.666981 8 N dxz
113 -1.419980 4 N dxz 84 -1.305658 3 C dxz
183 -1.085819 7 O dyz 97 0.987180 4 N s
212 0.880108 8 N dyz 194 0.872696 8 N s
Vector 190 Occ=0.000000D+00 E= 2.010290D+00
MO Center= 8.0D-01, 6.0D-01, -3.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.216944 4 N s 194 9.753491 8 N s
68 -7.836373 3 C s 39 7.142886 2 C s
233 -7.114203 10 C s 136 -5.388029 6 C s
14 4.824126 1 C s 137 4.691028 6 C px
101 -4.196378 4 N s 93 -4.010366 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038717D+00
MO Center= 3.1D-01, 4.3D-01, -8.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.844103 8 N s 14 9.493693 1 C s
43 -8.878521 2 C s 97 -6.493463 4 N s
198 -4.828772 8 N s 237 4.547611 10 C s
85 3.334007 3 C dyy 44 3.269994 2 C px
41 -3.093467 2 C py 138 2.850226 6 C py
Vector 192 Occ=0.000000D+00 E= 2.065003D+00
MO Center= 3.2D-01, -7.8D-02, -1.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 21.833567 8 N s 97 14.887232 4 N s
68 -12.727139 3 C s 40 9.079799 2 C px
136 -9.114603 6 C s 39 8.932522 2 C s
137 6.730588 6 C px 70 5.859565 3 C py
233 -5.887937 10 C s 235 -5.479953 10 C py
Vector 193 Occ=0.000000D+00 E= 2.090159D+00
MO Center= 1.4D+00, -1.2D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.068722 8 N s 97 4.824580 4 N s
68 -4.793130 3 C s 40 3.350271 2 C px
136 -3.346054 6 C s 39 3.280378 2 C s
137 2.407009 6 C px 70 2.264715 3 C py
152 2.246140 6 C dxz 233 -2.228059 10 C s
Vector 194 Occ=0.000000D+00 E= 2.127457D+00
MO Center= -1.6D-01, -1.0D+00, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.621045 8 N s 68 -3.758143 3 C s
97 3.417809 4 N s 39 2.607929 2 C s
251 -2.552024 10 C dyz 136 -2.470456 6 C s
40 2.037551 2 C px 137 2.046616 6 C px
280 -1.732553 11 O dyz 70 1.666154 3 C py
Vector 195 Occ=0.000000D+00 E= 2.133183D+00
MO Center= 1.8D-01, 8.3D-01, 3.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.965012 4 N s 198 6.690670 8 N s
97 6.560407 4 N s 233 -6.218337 10 C s
68 5.572455 3 C s 83 5.366744 3 C dxy
313 4.620447 15 H s 118 -3.637134 5 H s
112 3.612197 4 N dxy 85 -3.336076 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285296D+00
MO Center= 9.4D-01, 1.2D-01, -5.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.627976 2 C s 118 5.407911 5 H s
136 -5.303519 6 C s 215 5.323971 9 H s
137 4.231227 6 C px 14 -4.052079 1 C s
194 4.021426 8 N s 211 -4.009199 8 N dyy
101 3.939224 4 N s 150 3.822232 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.327751D+00
MO Center= -5.0D-02, -5.6D-01, 8.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.332070 9 H s 248 6.005970 10 C dxy
209 4.165580 8 N dxy 137 3.991344 6 C px
53 -3.707292 2 C dxx 165 -3.603032 7 O s
195 -3.524306 8 N px 56 3.194073 2 C dyy
198 2.690553 8 N s 250 2.618591 10 C dyy
Vector 198 Occ=0.000000D+00 E= 2.354897D+00
MO Center= 6.2D-01, -3.3D-03, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.672915 8 N s 233 -5.022742 10 C s
118 -4.781977 5 H s 190 -4.371749 8 N s
208 -3.855003 8 N dxx 313 3.700704 15 H s
211 -3.526900 8 N dyy 40 3.188559 2 C px
83 3.104456 3 C dxy 215 2.953013 9 H s
Vector 199 Occ=0.000000D+00 E= 2.407711D+00
MO Center= 4.8D-01, 3.7D-01, -2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.030324 3 C s 118 3.821583 5 H s
111 -3.669097 4 N dxx 85 3.498314 3 C dyy
68 -3.337534 3 C s 39 3.096699 2 C s
93 -2.921318 4 N s 153 2.934413 6 C dyy
114 -2.850487 4 N dyy 53 -2.762274 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552649D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.342178 13 H s 303 -2.293347 14 H s
13 -1.480959 1 C pz 17 1.198555 1 C pz
292 -0.939296 13 H s 302 0.932827 14 H s
305 0.926494 14 H s 295 -0.899841 13 H s
9 -0.692894 1 C pz 67 0.614782 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597845D+00
MO Center= 5.1D-01, -5.8D-01, -5.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.928022 2 C s 165 5.761435 7 O s
43 -4.978132 2 C s 14 4.676037 1 C s
262 -3.808081 11 O s 68 -3.269862 3 C s
250 3.141743 10 C dyy 166 -3.002186 7 O px
194 2.961284 8 N s 151 2.890353 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614967D+00
MO Center= 2.7D-01, -7.8D-01, -2.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.518267 11 O s 264 3.781138 11 O py
235 3.657451 10 C py 151 -3.144187 6 C dxy
43 -2.565133 2 C s 248 -2.527081 10 C dxy
247 -2.465909 10 C dxx 229 -2.438666 10 C s
101 2.255130 4 N s 266 2.197803 11 O s
Vector 203 Occ=0.000000D+00 E= 2.638420D+00
MO Center= 7.1D-01, -4.3D-01, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.236882 11 O s 165 -6.264814 7 O s
235 5.987223 10 C py 194 -4.123885 8 N s
137 3.883127 6 C px 40 -3.481020 2 C px
39 -3.315269 2 C s 264 3.324739 11 O py
43 -3.163056 2 C s 151 3.039617 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.713279D+00
MO Center= 1.1D+00, -3.5D-01, -4.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.233977 7 O s 14 -7.583837 1 C s
43 6.195139 2 C s 262 4.692927 11 O s
166 -4.472061 7 O px 132 -4.346977 6 C s
137 -4.259189 6 C px 194 -3.694514 8 N s
237 -3.557748 10 C s 44 -3.506719 2 C px
Vector 205 Occ=0.000000D+00 E= 2.736020D+00
MO Center= -1.7D-01, 5.6D-02, -6.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.943831 7 O s 194 -1.945393 8 N s
262 1.858552 11 O s 137 -1.531678 6 C px
14 -1.462957 1 C s 132 -1.321549 6 C s
166 -1.230373 7 O px 46 -1.119738 2 C pz
38 -0.995349 2 C pz 153 -0.986139 6 C dyy
Vector 206 Occ=0.000000D+00 E= 2.778536D+00
MO Center= -2.3D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.589468 11 O s 194 4.464823 8 N s
283 -4.302142 12 H s 39 -3.625810 2 C s
165 -3.426447 7 O s 97 3.315017 4 N s
12 2.815220 1 C py 137 2.786435 6 C px
233 -2.734757 10 C s 238 2.662609 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832653D+00
MO Center= 1.9D-01, 7.3D-01, -1.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283551 6 C pz 293 -1.240069 13 H s
303 1.178976 14 H s 67 1.171755 3 C pz
13 0.931688 1 C pz 131 0.843624 6 C pz
63 -0.827162 3 C pz 139 0.620680 6 C pz
181 -0.562212 7 O dxz 113 0.524425 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909966D+00
MO Center= -5.0D-01, -5.5D-01, 3.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592299 10 C pz 293 1.313352 13 H s
303 -1.269628 14 H s 13 -1.149527 1 C pz
228 -1.035539 10 C pz 236 -0.814578 10 C pz
135 -0.794319 6 C pz 42 0.675160 2 C pz
57 0.622330 2 C dyz 280 -0.593388 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.947971D+00
MO Center= -4.3D-01, 5.2D-01, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.437243 2 C pz 86 0.957247 3 C dyz
34 -0.933731 2 C pz 67 -0.875972 3 C pz
135 -0.818972 6 C pz 63 0.586280 3 C pz
139 0.581321 6 C pz 251 -0.575585 10 C dyz
42 -0.538292 2 C pz 303 0.536575 14 H s
Vector 210 Occ=0.000000D+00 E= 2.965448D+00
MO Center= -7.5D-01, 6.1D-01, 4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.540082 1 C s 43 -4.575160 2 C s
313 -3.786363 15 H s 140 -3.536436 6 C s
97 3.116612 4 N s 165 -2.884833 7 O s
198 -2.880508 8 N s 70 2.849223 3 C py
266 2.846221 11 O s 136 -2.771563 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032466D+00
MO Center= 3.1D-01, 4.0D-02, -8.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.912350 8 N s 215 3.748474 9 H s
118 -3.500258 5 H s 196 3.123844 8 N py
68 -2.932193 3 C s 266 -2.448580 11 O s
99 2.427164 4 N py 97 2.339515 4 N s
101 -2.280099 4 N s 283 -2.231164 12 H s
Vector 212 Occ=0.000000D+00 E= 3.073359D+00
MO Center= -1.2D-01, 8.0D-01, 2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.024021 2 C s 68 -8.719780 3 C s
70 5.320429 3 C py 40 5.067496 2 C px
101 4.721076 4 N s 262 -4.633158 11 O s
97 4.502024 4 N s 99 -4.369958 4 N py
14 -4.307098 1 C s 233 -4.110911 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108445D+00
MO Center= -6.8D-01, -2.5D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.357573 12 H s 198 2.975118 8 N s
215 2.962045 9 H s 196 2.905646 8 N py
6 -2.883336 1 C s 10 -2.788195 1 C s
165 2.719856 7 O s 303 2.557128 14 H s
293 2.421514 13 H s 68 2.282528 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131985D+00
MO Center= -1.5D+00, 1.2D-01, 9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -1.510861 14 H s 293 1.469802 13 H s
13 -1.030231 1 C pz 28 1.011722 1 C dyz
22 -0.723337 1 C dyz 80 0.724197 3 C dyz
243 -0.721568 10 C dxz 9 -0.580709 1 C pz
51 -0.547607 2 C dyz 39 -0.540663 2 C s
Vector 215 Occ=0.000000D+00 E= 3.171535D+00
MO Center= -1.3D+00, 3.8D-01, 9.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.666515 13 H s 26 1.413435 1 C dxz
13 -1.022964 1 C pz 39 0.988957 2 C s
303 -0.978919 14 H s 20 -0.890960 1 C dxz
28 0.869830 1 C dyz 80 -0.832124 3 C dyz
9 -0.690467 1 C pz 165 0.644797 7 O s
Vector 216 Occ=0.000000D+00 E= 3.194403D+00
MO Center= 2.0D-01, 1.8D-01, -7.8D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.516317 7 O s 68 5.123986 3 C s
97 -4.072736 4 N s 233 3.949800 10 C s
101 -2.912117 4 N s 64 -2.765945 3 C s
40 -2.724123 2 C px 14 2.685179 1 C s
99 2.518356 4 N py 82 -2.429382 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199113D+00
MO Center= -1.3D+00, 2.9D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.592922 1 C s 68 2.309200 3 C s
64 -2.243465 3 C s 165 -2.053312 7 O s
10 2.010729 1 C s 262 1.916581 11 O s
43 -1.853698 2 C s 85 -1.852216 3 C dyy
233 1.666530 10 C s 6 -1.630798 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229043D+00
MO Center= -1.5D-01, 2.8D-01, 2.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.779319 7 O s 43 1.407976 2 C s
39 1.279279 2 C s 137 -1.083596 6 C px
68 -0.995271 3 C s 148 -0.962379 6 C dyz
194 -0.965590 8 N s 70 0.816738 3 C py
78 0.806679 3 C dxz 10 -0.796473 1 C s
Vector 219 Occ=0.000000D+00 E= 3.238418D+00
MO Center= 9.1D-01, 2.5D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.482900 7 O s 43 4.558817 2 C s
137 -3.822088 6 C px 68 -3.442593 3 C s
194 -3.106201 8 N s 140 -2.552015 6 C s
238 2.520909 10 C px 39 2.503564 2 C s
179 -2.178534 7 O dxx 182 -2.069781 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.255044D+00
MO Center= -8.1D-01, -1.5D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.941853 11 O s 43 -3.551647 2 C s
14 3.342508 1 C s 68 2.842135 3 C s
136 2.646594 6 C s 194 -2.600928 8 N s
235 2.493599 10 C py 196 -2.326458 8 N py
266 -2.036904 11 O s 41 -1.980759 2 C py
Vector 221 Occ=0.000000D+00 E= 3.291370D+00
MO Center= 8.4D-01, 3.2D-01, -5.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.462102 6 C dyz 154 -1.239876 6 C dyz
262 0.801490 11 O s 165 -0.724274 7 O s
51 -0.586833 2 C dyz 146 -0.588500 6 C dxz
233 -0.549695 10 C s 43 -0.525349 2 C s
84 -0.501895 3 C dxz 78 0.492958 3 C dxz
Vector 222 Occ=0.000000D+00 E= 3.311814D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.922215 11 O s 68 -4.134936 3 C s
43 3.839622 2 C s 14 -3.343635 1 C s
101 3.009363 4 N s 40 2.518024 2 C px
233 -2.407217 10 C s 10 2.208557 1 C s
266 -2.024596 11 O s 70 1.824151 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324588D+00
MO Center= -4.5D-01, 7.9D-01, 4.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.446163 2 C s 313 -3.520189 15 H s
136 -3.362493 6 C s 97 3.275911 4 N s
233 -2.554907 10 C s 85 2.532570 3 C dyy
53 -2.455390 2 C dxx 69 -2.187766 3 C px
165 2.197205 7 O s 10 -2.147110 1 C s
Vector 224 Occ=0.000000D+00 E= 3.340574D+00
MO Center= -1.4D+00, -3.0D-01, 8.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.642868 11 O s 40 -6.961067 2 C px
39 -5.507409 2 C s 235 5.394353 10 C py
10 -5.277479 1 C s 165 -3.930489 7 O s
14 -2.828453 1 C s 293 2.421849 13 H s
303 2.366662 14 H s 194 -2.266886 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364661D+00
MO Center= 6.7D-01, 4.6D-01, -3.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.531522 6 C dxz 152 -1.065832 6 C dxz
262 0.963479 11 O s 78 0.866425 3 C dxz
39 -0.682071 2 C s 235 0.572116 10 C py
165 -0.545561 7 O s 9 -0.446906 1 C pz
40 -0.440418 2 C px 49 0.431361 2 C dxz
Vector 226 Occ=0.000000D+00 E= 3.375362D+00
MO Center= -6.1D-01, -2.8D-01, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.598098 10 C dyz 251 -1.057946 10 C dyz
84 0.774754 3 C dxz 78 -0.740217 3 C dxz
26 0.475333 1 C dxz 28 -0.399494 1 C dyz
80 0.383763 3 C dyz 46 -0.369110 2 C pz
146 0.367461 6 C dxz 100 -0.349385 4 N pz
Vector 227 Occ=0.000000D+00 E= 3.404725D+00
MO Center= -3.8D-01, -2.6D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.683208 10 C dxz 243 1.565978 10 C dxz
68 -0.959511 3 C s 42 -0.906525 2 C pz
80 0.908474 3 C dyz 40 0.740744 2 C px
97 0.678062 4 N s 39 0.649772 2 C s
154 0.641202 6 C dyz 86 -0.567622 3 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430434D+00
MO Center= -9.6D-01, 5.6D-01, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.585011 4 N px 39 3.869307 2 C s
69 3.402463 3 C px 97 -3.154271 4 N s
234 -2.368691 10 C px 138 -2.289427 6 C py
195 -2.220891 8 N px 313 -1.828705 15 H s
233 -1.762380 10 C s 64 1.726502 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434210D+00
MO Center= 4.7D-02, -4.2D-01, -4.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.963562 10 C s 10 -6.189602 1 C s
40 -6.142423 2 C px 235 4.943783 10 C py
41 4.433991 2 C py 69 3.711655 3 C px
43 3.482194 2 C s 14 -3.298191 1 C s
39 -2.616518 2 C s 237 -2.572400 10 C s
Vector 230 Occ=0.000000D+00 E= 3.473750D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.902211 3 C s 10 -7.716705 1 C s
40 -6.037818 2 C px 43 5.933110 2 C s
14 -4.990082 1 C s 41 -4.112487 2 C py
11 -3.854534 1 C px 70 -3.506418 3 C py
44 -3.251420 2 C px 237 -3.059179 10 C s
Vector 231 Occ=0.000000D+00 E= 3.494241D+00
MO Center= -1.9D+00, 6.1D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.652507 1 C dxz 9 -1.366694 1 C pz
68 1.069158 3 C s 42 -0.951551 2 C pz
22 0.913177 1 C dyz 303 -0.882211 14 H s
20 -0.873206 1 C dxz 41 -0.716630 2 C py
233 -0.714169 10 C s 28 -0.681098 1 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558130D+00
MO Center= -5.6D-02, 5.2D-02, 7.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.158578 2 C px 97 4.148991 4 N s
39 3.804720 2 C s 43 3.592570 2 C s
70 3.180089 3 C py 198 -3.082521 8 N s
10 2.915147 1 C s 138 -2.704497 6 C py
14 -2.422329 1 C s 151 2.423769 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559575D+00
MO Center= -1.9D+00, 3.5D-01, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.542871 13 H s 13 2.434928 1 C pz
9 2.345501 1 C pz 303 2.295758 14 H s
28 -2.277828 1 C dyz 55 1.446339 2 C dxz
5 -0.906265 1 C pz 84 -0.806792 3 C dxz
294 -0.728797 13 H s 301 0.727358 13 H pz
Vector 234 Occ=0.000000D+00 E= 3.564480D+00
MO Center= 6.4D-02, 6.8D-01, 1.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.361190 6 C s 233 3.342991 10 C s
68 2.662819 3 C s 138 2.233010 6 C py
101 -1.989000 4 N s 151 -1.902359 6 C dxy
99 1.812846 4 N py 10 -1.689778 1 C s
194 1.681800 8 N s 165 -1.635861 7 O s
Vector 235 Occ=0.000000D+00 E= 3.592125D+00
MO Center= -1.6D-01, 6.3D-02, 7.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.629576 10 C s 235 6.684687 10 C py
41 6.290736 2 C py 262 5.216505 11 O s
40 -4.781325 2 C px 10 -3.755740 1 C s
136 3.576541 6 C s 43 -3.478856 2 C s
196 -3.425377 8 N py 165 -3.275645 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615059D+00
MO Center= -1.2D+00, 2.3D-01, 7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.265780 14 H s 293 -2.037833 13 H s
9 1.988597 1 C pz 28 -1.557859 1 C dyz
55 -1.498340 2 C dxz 26 -1.471643 1 C dxz
49 1.369026 2 C dxz 13 1.287295 1 C pz
311 0.802120 14 H pz 5 -0.754994 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.621734D+00
MO Center= -1.3D+00, 1.1D-02, 9.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.859088 1 C s 43 -5.502376 2 C s
10 4.744590 1 C s 39 -3.782958 2 C s
194 3.579823 8 N s 11 2.783215 1 C px
40 2.725994 2 C px 234 -2.703048 10 C px
237 2.616753 10 C s 262 -2.566097 11 O s
Vector 238 Occ=0.000000D+00 E= 3.636064D+00
MO Center= 2.4D-01, 8.2D-01, -4.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.504919 2 C dyz 233 1.208928 10 C s
28 -1.159641 1 C dyz 51 -1.075411 2 C dyz
235 1.077061 10 C py 262 0.923831 11 O s
41 0.894618 2 C py 303 0.778783 14 H s
198 -0.766186 8 N s 40 -0.737396 2 C px
Vector 239 Occ=0.000000D+00 E= 3.675513D+00
MO Center= -1.1D-01, 2.3D-01, 9.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.825644 2 C s 68 -5.796378 3 C s
233 5.795519 10 C s 39 5.182721 2 C s
136 -4.221377 6 C s 14 -4.023652 1 C s
41 3.796581 2 C py 195 3.191089 8 N px
70 3.151293 3 C py 194 3.012777 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697864D+00
MO Center= -1.1D-01, -3.4D-02, 1.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.835744 2 C dyz 28 -1.294878 1 C dyz
51 -1.143936 2 C dyz 84 0.856141 3 C dxz
293 -0.689329 13 H s 251 0.680945 10 C dyz
86 0.640574 3 C dyz 249 -0.632439 10 C dxz
193 -0.615605 8 N pz 78 -0.595121 3 C dxz
Vector 241 Occ=0.000000D+00 E= 3.710418D+00
MO Center= -2.5D-03, 2.3D-01, 7.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.895634 6 C s 97 -5.590988 4 N s
99 4.652746 4 N py 101 -3.706549 4 N s
137 -3.609919 6 C px 262 -3.436258 11 O s
313 3.036564 15 H s 68 3.008541 3 C s
64 -2.534183 3 C s 118 -2.478089 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752129D+00
MO Center= 2.2D-01, 3.4D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.650644 6 C s 97 -3.905373 4 N s
196 -3.909061 8 N py 198 -3.480281 8 N s
137 -3.027707 6 C px 215 -2.959982 9 H s
194 -2.644393 8 N s 248 2.578025 10 C dxy
283 -1.986870 12 H s 165 1.901970 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770269D+00
MO Center= -1.1D+00, 5.5D-01, 9.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.472925 2 C s 165 4.667797 7 O s
40 4.265928 2 C px 14 -3.868626 1 C s
39 3.594533 2 C s 194 -3.276030 8 N s
137 -3.156322 6 C px 313 -3.140094 15 H s
98 2.847315 4 N px 70 2.632913 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801158D+00
MO Center= -2.4D+00, 2.8D-01, 1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.893045 2 C dxz 288 0.717103 12 H pz
26 0.574290 1 C dxz 165 -0.545288 7 O s
307 0.546284 14 H py 297 -0.508651 13 H py
291 -0.496210 12 H pz 194 0.485572 8 N s
310 -0.474708 14 H py 137 0.465105 6 C px
Vector 245 Occ=0.000000D+00 E= 3.809562D+00
MO Center= -4.8D-01, 4.3D-01, 4.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.210597 2 C s 68 -6.929028 3 C s
233 -4.461945 10 C s 195 -3.569727 8 N px
40 3.122603 2 C px 235 -2.912757 10 C py
194 2.815369 8 N s 70 2.665187 3 C py
97 2.332881 4 N s 98 -2.195907 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811740D+00
MO Center= -5.2D-01, 2.5D-01, 3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.780855 2 C dxz 39 -1.388546 2 C s
68 1.114448 3 C s 26 1.022982 1 C dxz
49 -0.895243 2 C dxz 86 0.882190 3 C dyz
251 -0.817444 10 C dyz 96 0.620760 4 N pz
193 0.577047 8 N pz 195 0.509796 8 N px
Vector 247 Occ=0.000000D+00 E= 3.841178D+00
MO Center= -8.7D-01, 8.1D-03, 6.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.747470 10 C s 198 -3.798109 8 N s
54 -3.756464 2 C dxy 194 -3.443833 8 N s
234 3.437271 10 C px 41 -3.329410 2 C py
40 -3.152047 2 C px 64 3.131388 3 C s
195 2.793709 8 N px 39 -2.760193 2 C s
Vector 248 Occ=0.000000D+00 E= 3.908106D+00
MO Center= 2.3D-01, -2.6D-01, -2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.865251 8 N s 97 7.323001 4 N s
40 7.053920 2 C px 233 -6.922709 10 C s
235 -6.689890 10 C py 39 6.319807 2 C s
262 -5.649716 11 O s 10 5.446386 1 C s
137 5.423707 6 C px 14 5.033933 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925635D+00
MO Center= -1.5D+00, 1.3D+00, 9.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.908680 15 H pz 321 -0.778589 15 H pz
80 -0.665416 3 C dyz 86 0.621198 3 C dyz
26 0.568580 1 C dxz 9 -0.436975 1 C pz
306 -0.438400 14 H px 296 0.430053 13 H px
20 -0.402286 1 C dxz 165 0.363154 7 O s
Vector 250 Occ=0.000000D+00 E= 3.942279D+00
MO Center= -7.2D-01, 2.2D-01, 8.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.628443 6 C s 68 3.426150 3 C s
101 -2.710213 4 N s 165 -2.583967 7 O s
82 -2.393731 3 C dxx 56 2.370796 2 C dyy
234 2.293241 10 C px 153 -2.135899 6 C dyy
43 2.030333 2 C s 53 -1.942169 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.965645D+00
MO Center= -3.7D-01, 1.3D-01, -6.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.046236 2 C s 233 -3.593368 10 C s
68 -3.309145 3 C s 97 3.301413 4 N s
198 2.972370 8 N s 136 -2.877618 6 C s
194 2.300835 8 N s 98 -2.195158 4 N px
140 -1.889924 6 C s 83 -1.698863 3 C dxy
Vector 252 Occ=0.000000D+00 E= 3.980690D+00
MO Center= -1.1D+00, 5.2D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -1.745930 10 C s 39 1.610100 2 C s
198 1.166957 8 N s 194 1.086081 8 N s
97 1.024964 4 N s 136 -1.016384 6 C s
68 -1.001308 3 C s 55 -0.700078 2 C dxz
196 0.681228 8 N py 40 0.617900 2 C px
Vector 253 Occ=0.000000D+00 E= 4.000183D+00
MO Center= -3.5D-01, 5.1D-01, -1.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.783034 2 C s 233 -1.558173 10 C s
14 -1.115704 1 C s 57 0.849908 2 C dyz
43 0.820451 2 C s 86 0.806321 3 C dyz
100 0.780887 4 N pz 28 -0.688353 1 C dyz
96 -0.664504 4 N pz 193 0.663765 8 N pz
Vector 254 Occ=0.000000D+00 E= 4.008541D+00
MO Center= -1.4D+00, 4.3D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.386303 2 C s 14 -2.076536 1 C s
136 1.896417 6 C s 40 1.565182 2 C px
11 1.498703 1 C px 53 -1.461646 2 C dxx
198 -1.381429 8 N s 7 1.245717 1 C px
215 -1.179480 9 H s 233 -1.168714 10 C s
Vector 255 Occ=0.000000D+00 E= 4.026798D+00
MO Center= -2.4D-01, 7.4D-01, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.070572 10 C s 39 2.828080 2 C s
83 2.824452 3 C dxy 248 -2.679971 10 C dxy
53 2.635965 2 C dxx 56 -2.394263 2 C dyy
6 -2.145825 1 C s 313 2.057993 15 H s
101 1.861273 4 N s 165 1.858756 7 O s
Vector 256 Occ=0.000000D+00 E= 4.067288D+00
MO Center= 6.4D-01, 1.5D-01, -3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.155253 8 N pz 100 1.095981 4 N pz
68 0.898283 3 C s 136 0.887781 6 C s
194 -0.851440 8 N s 193 -0.832415 8 N pz
233 0.834525 10 C s 97 -0.758083 4 N s
96 -0.735275 4 N pz 198 -0.730597 8 N s
Vector 257 Occ=0.000000D+00 E= 4.097219D+00
MO Center= -2.0D-01, -8.6D-02, 2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.008222 2 C s 14 3.792868 1 C s
68 -3.264642 3 C s 195 3.072696 8 N px
39 2.968412 2 C s 83 2.416001 3 C dxy
313 2.129003 15 H s 237 2.038248 10 C s
138 1.967525 6 C py 142 1.805816 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109936D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.003416 1 C pz 28 0.959582 1 C dyz
288 0.903222 12 H pz 291 -0.906853 12 H pz
9 -0.598295 1 C pz 22 -0.593622 1 C dyz
42 -0.590226 2 C pz 26 -0.524010 1 C dxz
20 0.521223 1 C dxz 100 -0.463174 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136597D+00
MO Center= -2.5D-01, 1.2D-01, 2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.605061 15 H s 233 3.462580 10 C s
85 -2.916240 3 C dyy 64 -2.373189 3 C s
119 1.992366 5 H s 200 -1.824389 8 N py
196 -1.708857 8 N py 103 -1.674577 4 N py
101 -1.655752 4 N s 216 -1.656365 9 H s
Vector 260 Occ=0.000000D+00 E= 4.174322D+00
MO Center= -1.9D+00, 3.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.842732 2 C py 39 3.204321 2 C s
68 -3.039237 3 C s 70 2.971218 3 C py
54 2.343296 2 C dxy 56 -1.789501 2 C dyy
229 1.656289 10 C s 313 -1.587726 15 H s
69 1.517492 3 C px 262 -1.476258 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182400D+00
MO Center= -2.2D+00, 3.8D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.199164 1 C s 68 -2.274892 3 C s
43 -2.090203 2 C s 10 1.966441 1 C s
41 1.859426 2 C py 97 1.610787 4 N s
194 1.618331 8 N s 82 -1.579346 3 C dxx
12 -1.512568 1 C py 140 -1.505529 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225123D+00
MO Center= -3.0D-02, 4.3D-02, 5.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.595613 2 C s 233 -6.351929 10 C s
194 6.048684 8 N s 68 -5.516355 3 C s
97 5.108370 4 N s 40 3.400564 2 C px
70 2.874000 3 C py 136 -2.854443 6 C s
150 -2.830374 6 C dxx 195 -2.442839 8 N px
Vector 263 Occ=0.000000D+00 E= 4.268857D+00
MO Center= -1.3D-01, 1.7D+00, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.566533 2 C s 69 5.409433 3 C px
41 5.006362 2 C py 68 -4.161184 3 C s
97 -3.054265 4 N s 98 3.013185 4 N px
70 2.467783 3 C py 10 -2.164207 1 C s
102 2.058781 4 N px 233 1.930415 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355881D+00
MO Center= -2.0D+00, -5.7D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.948599 3 C s 233 -4.559749 10 C s
14 4.102916 1 C s 43 -3.290087 2 C s
10 3.136999 1 C s 54 2.770952 2 C dxy
97 -2.774898 4 N s 41 -2.593080 2 C py
83 2.106831 3 C dxy 237 2.109622 10 C s
Vector 265 Occ=0.000000D+00 E= 4.373165D+00
MO Center= 2.7D-01, 2.9D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.917261 2 C s 14 -4.673562 1 C s
39 -3.995001 2 C s 35 3.106071 2 C s
68 2.810559 3 C s 136 -2.712146 6 C s
196 2.652188 8 N py 194 2.605223 8 N s
137 2.476016 6 C px 150 -2.340968 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428335D+00
MO Center= -1.9D-01, 1.0D-01, 2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.533519 10 C dxy 53 4.138906 2 C dxx
56 -3.686082 2 C dyy 83 3.692900 3 C dxy
140 3.508798 6 C s 10 3.267392 1 C s
98 3.086594 4 N px 6 -2.757466 1 C s
39 2.598222 2 C s 14 -2.555747 1 C s
Vector 267 Occ=0.000000D+00 E= 4.638978D+00
MO Center= -7.1D-01, 4.0D-01, 5.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.601983 3 C s 97 -4.888190 4 N s
40 -4.093293 2 C px 313 -3.555932 15 H s
10 -3.335476 1 C s 83 -3.230218 3 C dxy
262 3.151235 11 O s 39 -3.018402 2 C s
235 2.839664 10 C py 85 2.401166 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.766128D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.463123 3 C s 53 -3.911255 2 C dxx
10 -3.700253 1 C s 313 -3.701096 15 H s
97 -3.285056 4 N s 85 3.130241 3 C dyy
83 -3.066662 3 C dxy 6 3.048438 1 C s
194 -2.731856 8 N s 7 2.213192 1 C px
Vector 269 Occ=0.000000D+00 E= 4.934117D+00
MO Center= 9.4D-01, 4.6D-01, -4.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.311739 4 N dxz 204 1.131461 8 N dxz
113 -1.054275 4 N dxz 210 -0.874959 8 N dxz
109 -0.782201 4 N dyz 115 0.610283 4 N dyz
206 0.591042 8 N dyz 212 -0.460649 8 N dyz
84 -0.384329 3 C dxz 195 0.320064 8 N px
Vector 270 Occ=0.000000D+00 E= 4.963410D+00
MO Center= 1.1D+00, 1.9D-01, -6.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.841737 6 C s 97 -3.772375 4 N s
194 -2.558108 8 N s 43 -1.821707 2 C s
39 -1.640223 2 C s 132 -1.641957 6 C s
192 1.420077 8 N py 165 -1.329187 7 O s
95 -1.281803 4 N py 112 -1.222077 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.986092D+00
MO Center= 7.7D-01, -6.4D-01, -4.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.531014 8 N dyz 212 -1.221628 8 N dyz
109 0.654840 4 N dyz 204 -0.607285 8 N dxz
251 0.581200 10 C dyz 265 0.529953 11 O pz
261 -0.518871 11 O pz 210 0.487118 8 N dxz
115 -0.443209 4 N dyz 257 0.428480 11 O pz
Vector 272 Occ=0.000000D+00 E= 4.994411D+00
MO Center= 1.1D+00, 8.2D-01, -6.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.474990 4 N dyz 115 -1.265853 4 N dyz
164 0.773622 7 O pz 168 -0.705276 7 O pz
152 0.655385 6 C dxz 160 -0.638442 7 O pz
107 0.595055 4 N dxz 86 0.515291 3 C dyz
113 -0.488465 4 N dxz 261 0.358859 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045148D+00
MO Center= -1.0D+00, 1.3D+00, 8.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.698322 8 N s 40 2.673665 2 C px
233 -2.283924 10 C s 66 2.175590 3 C py
97 2.138783 4 N s 37 1.672636 2 C py
64 -1.606693 3 C s 137 1.557649 6 C px
198 1.563435 8 N s 136 -1.459904 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056495D+00
MO Center= -1.9D+00, -1.2D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236212 1 C pz 22 -1.038490 1 C dyz
20 -0.825932 1 C dxz 303 0.796752 14 H s
293 -0.771045 13 H s 204 -0.683604 8 N dxz
298 0.624241 13 H pz 308 0.620616 14 H pz
210 0.605818 8 N dxz 113 -0.581384 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073996D+00
MO Center= 3.5D-01, -5.7D-01, -3.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.978531 11 O pz 107 0.851958 4 N dxz
113 -0.821491 4 N dxz 257 -0.782422 11 O pz
164 -0.766432 7 O pz 210 0.725629 8 N dxz
204 -0.720084 8 N dxz 240 -0.685932 10 C pz
265 -0.674493 11 O pz 160 0.613741 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089138D+00
MO Center= 2.0D+00, 3.0D-01, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.009430 4 N s 194 -2.464897 8 N s
138 -2.318605 6 C py 163 -1.218601 7 O py
198 -1.175803 8 N s 167 1.148047 7 O py
43 1.085797 2 C s 103 -1.040077 4 N py
64 -0.991682 3 C s 74 0.962651 3 C py
Vector 277 Occ=0.000000D+00 E= 5.095251D+00
MO Center= 5.8D-01, -4.2D-01, -4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.140334 8 N dxz 210 -1.125410 8 N dxz
154 -0.714480 6 C dyz 115 -0.684278 4 N dyz
261 0.676439 11 O pz 109 0.668323 4 N dyz
164 -0.617484 7 O pz 249 -0.614475 10 C dxz
113 0.594516 4 N dxz 107 -0.563170 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.124179D+00
MO Center= 7.6D-01, -3.3D-01, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.098130 8 N dyz 206 1.045900 8 N dyz
152 -0.783442 6 C dxz 261 0.784953 11 O pz
164 0.772306 7 O pz 113 0.747124 4 N dxz
107 -0.742155 4 N dxz 115 0.729436 4 N dyz
109 -0.650855 4 N dyz 55 -0.637724 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.163940D+00
MO Center= -1.5D+00, -2.9D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.892565 8 N s 43 3.202017 2 C s
233 -2.853705 10 C s 14 -2.411372 1 C s
54 2.247408 2 C dxy 44 -2.009954 2 C px
237 -1.766999 10 C s 39 -1.549596 2 C s
234 -1.450501 10 C px 8 1.349287 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217418D+00
MO Center= -1.2D+00, -3.9D-01, 8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.883451 8 N s 56 2.153410 2 C dyy
248 1.629227 10 C dxy 53 -1.496336 2 C dxx
234 -1.488539 10 C px 209 1.294692 8 N dxy
39 -1.172807 2 C s 41 1.157515 2 C py
82 -1.159620 3 C dxx 54 -1.150552 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351150D+00
MO Center= 4.0D-01, 5.1D-01, -1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.006016 4 N s 68 2.821704 3 C s
14 2.315162 1 C s 54 2.218723 2 C dxy
112 2.020527 4 N dxy 209 1.893378 8 N dxy
140 -1.707238 6 C s 43 -1.615252 2 C s
230 -1.430463 10 C px 138 1.379799 6 C py
Vector 282 Occ=0.000000D+00 E= 5.384358D+00
MO Center= 6.1D-01, 3.6D-01, -2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.922864 1 C s 68 -2.772283 3 C s
112 2.645118 4 N dxy 40 2.421484 2 C px
136 -2.291630 6 C s 39 2.112024 2 C s
83 1.995421 3 C dxy 194 1.767080 8 N s
43 -1.657720 2 C s 140 -1.656010 6 C s
Vector 283 Occ=0.000000D+00 E= 5.447845D+00
MO Center= 6.3D-01, 5.1D-01, -2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.101979 4 N s 14 -3.449157 1 C s
233 -3.410557 10 C s 43 2.909914 2 C s
40 2.092649 2 C px 85 -1.902316 3 C dyy
65 1.849817 3 C px 94 1.659141 4 N px
140 1.597125 6 C s 313 1.544025 15 H s
Vector 284 Occ=0.000000D+00 E= 5.507020D+00
MO Center= 8.8D-01, 4.1D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.872132 3 C s 111 2.124485 4 N dxx
140 -2.019105 6 C s 82 -1.930696 3 C dxx
64 -1.809667 3 C s 209 -1.574564 8 N dxy
14 1.559490 1 C s 112 -1.552881 4 N dxy
119 -1.512799 5 H s 39 -1.476049 2 C s
Vector 285 Occ=0.000000D+00 E= 5.547288D+00
MO Center= 9.9D-01, -2.2D-01, -5.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.443710 4 N s 194 3.352012 8 N s
233 3.081098 10 C s 153 -2.742579 6 C dyy
14 2.580783 1 C s 43 -2.484299 2 C s
229 -2.183978 10 C s 64 -2.145887 3 C s
132 -2.034890 6 C s 208 1.981487 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608105D+00
MO Center= 6.0D-01, -1.2D-01, -2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.023405 4 N s 198 3.778052 8 N s
101 -3.007286 4 N s 215 2.385660 9 H s
194 -2.250260 8 N s 234 -2.138170 10 C px
118 -2.104271 5 H s 54 1.975313 2 C dxy
41 1.872655 2 C py 85 -1.843709 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758064D+00
MO Center= 8.0D-01, -1.3D-02, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.506147 6 C dxy 41 3.172990 2 C py
68 -3.028938 3 C s 138 -2.845886 6 C py
234 -2.571878 10 C px 101 2.541461 4 N s
195 -2.294317 8 N px 233 2.190968 10 C s
209 -2.167968 8 N dxy 248 -2.092092 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911712D+00
MO Center= 1.1D+00, 2.7D-01, -6.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.773012 4 N s 151 1.811114 6 C dxy
83 1.654821 3 C dxy 119 -1.427403 5 H s
138 -1.409808 6 C py 216 1.416421 9 H s
194 -1.343656 8 N s 112 1.331010 4 N dxy
209 1.318828 8 N dxy 118 -1.240999 5 H s
Vector 289 Occ=0.000000D+00 E= 6.034851D+00
MO Center= 9.1D-01, 1.9D-01, -4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.040694 8 N dxy 83 2.937953 3 C dxy
248 -2.743145 10 C dxy 112 2.714662 4 N dxy
150 -1.989973 6 C dxx 53 1.874302 2 C dxx
153 1.817620 6 C dyy 313 1.762964 15 H s
56 -1.641926 2 C dyy 165 1.638899 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387167D+00
MO Center= 1.2D-01, -1.2D+00, -3.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.174523 8 N s 248 -2.829959 10 C dxy
39 2.744128 2 C s 40 2.533582 2 C px
150 -2.510850 6 C dxx 97 2.426238 4 N s
250 -2.435203 10 C dyy 231 2.047708 10 C py
260 1.911430 11 O py 68 -1.853491 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454085D+00
MO Center= 1.5D+00, -3.0D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.826188 6 C px 150 2.545467 6 C dxx
97 -2.351147 4 N s 162 2.121693 7 O px
231 1.686147 10 C py 179 -1.593742 7 O dxx
132 1.499681 6 C s 43 1.390092 2 C s
166 1.231262 7 O px 194 -1.196096 8 N s
Vector 292 Occ=0.000000D+00 E= 6.820152D+00
MO Center= 9.9D-01, -8.6D-01, -9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.409855 7 O dyz 272 -1.243532 11 O dxz
183 -0.745004 7 O dyz 278 0.654470 11 O dxz
274 0.543383 11 O dyz 154 0.395485 6 C dyz
249 -0.340700 10 C dxz 280 -0.286703 11 O dyz
57 0.206557 2 C dyz 197 0.205376 8 N pz
Vector 293 Occ=0.000000D+00 E= 6.838300D+00
MO Center= 8.5D-01, -9.4D-01, -8.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.359274 7 O dyz 272 1.251407 11 O dxz
183 -0.737506 7 O dyz 278 -0.679049 11 O dxz
274 -0.638323 11 O dyz 154 0.470652 6 C dyz
249 0.434646 10 C dxz 57 -0.352468 2 C dyz
280 0.342017 11 O dyz 210 0.339568 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899879D+00
MO Center= 1.4D+00, -6.2D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.661484 2 C s 68 -1.023606 3 C s
10 -0.999617 1 C s 150 -0.952987 6 C dxx
165 0.835524 7 O s 176 0.794215 7 O dyy
153 0.773884 6 C dyy 235 -0.733746 10 C py
178 -0.728997 7 O dzz 140 -0.715114 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935452D+00
MO Center= 4.6D-01, -1.2D+00, -5.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.757368 10 C dxy 10 -1.338198 1 C s
43 1.303961 2 C s 209 1.282256 8 N dxy
14 -1.221869 1 C s 56 1.172065 2 C dyy
150 1.085298 6 C dxx 233 1.068508 10 C s
165 -0.984801 7 O s 153 -0.968882 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049170D+00
MO Center= 1.5D+00, -5.4D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.604254 7 O dxz 181 -1.165665 7 O dxz
274 1.053258 11 O dyz 280 -0.763665 11 O dyz
152 -0.692110 6 C dxz 272 0.565290 11 O dxz
251 -0.469680 10 C dyz 168 0.403637 7 O pz
278 -0.405547 11 O dxz 265 -0.298682 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067500D+00
MO Center= 3.4D-01, -1.3D+00, -4.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.488684 11 O dyz 175 -1.181628 7 O dxz
280 -1.099509 11 O dyz 181 0.874919 7 O dxz
251 -0.736551 10 C dyz 272 0.653477 11 O dxz
152 0.626674 6 C dxz 278 -0.486364 11 O dxz
55 0.445880 2 C dxz 265 -0.430552 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319831D+00
MO Center= 1.3D+00, -6.6D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.137850 7 O s 151 1.992014 6 C dxy
262 1.756921 11 O s 194 1.609087 8 N s
250 -1.592541 10 C dyy 14 -1.415385 1 C s
174 -1.380769 7 O dxy 180 1.365346 7 O dxy
68 -1.183362 3 C s 271 -1.137351 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.330085D+00
MO Center= 1.7D+00, -4.0D-01, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.944401 11 O s 165 2.555994 7 O s
151 -2.321035 6 C dxy 97 1.716578 4 N s
250 -1.623785 10 C dyy 174 1.391832 7 O dxy
180 -1.387392 7 O dxy 166 -1.313139 7 O px
150 -1.283128 6 C dxx 153 -1.289430 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340344D+00
MO Center= -4.6D-01, -1.8D+00, 3.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.851938 11 O s 247 -2.066619 10 C dxx
39 1.909215 2 C s 248 -1.673856 10 C dxy
264 1.581618 11 O py 10 -1.545153 1 C s
43 -1.200869 2 C s 235 1.146253 10 C py
97 1.114316 4 N s 151 1.073196 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378202D+00
MO Center= 1.1D+00, -7.6D-01, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.953098 7 O s 262 -5.721377 11 O s
39 4.766845 2 C s 235 -3.622284 10 C py
137 -2.797516 6 C px 166 -2.628408 7 O px
150 -2.504769 6 C dxx 250 2.248099 10 C dyy
68 -2.076770 3 C s 264 -2.080746 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653065D+00
MO Center= -8.3D-01, 7.6D-01, 6.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.066261 3 C s 35 4.996956 2 C s
14 4.653325 1 C s 43 -4.494347 2 C s
64 4.260631 3 C s 39 3.845306 2 C s
237 2.343685 10 C s 52 -2.248433 2 C dzz
47 -2.233507 2 C dxx 50 -2.223043 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824364D+00
MO Center= 8.7D-01, -4.0D-02, -5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.091126 6 C s 132 4.520877 6 C s
233 -3.618756 10 C s 229 -3.266185 10 C s
68 2.696026 3 C s 150 -2.623893 6 C dxx
144 -2.516952 6 C dxx 149 -2.494293 6 C dzz
147 -2.465316 6 C dyy 155 -2.315595 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826406D+00
MO Center= -2.5D+00, 2.2D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.302894 1 C s 6 6.345873 1 C s
43 -5.043147 2 C s 14 4.962627 1 C s
21 -3.102286 1 C dyy 23 -3.109832 1 C dzz
18 -3.063559 1 C dxx 27 -2.588053 1 C dyy
29 -2.494319 1 C dzz 24 -2.419596 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.850693D+00
MO Center= 2.0D-01, -1.9D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.275090 6 C s 233 6.128552 10 C s
229 4.027293 10 C s 43 -3.471728 2 C s
132 3.221506 6 C s 14 2.959716 1 C s
198 -2.503578 8 N s 68 -2.248885 3 C s
244 -2.173424 10 C dyy 241 -2.132948 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.969814D+00
MO Center= -9.3D-01, 3.9D-01, 7.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.767677 2 C s 68 -6.486821 3 C s
233 -5.818872 10 C s 35 3.803840 2 C s
10 -3.204227 1 C s 64 -3.120193 3 C s
43 -2.576243 2 C s 52 -2.149151 2 C dzz
229 -2.124274 10 C s 47 -2.107828 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.286968D+01
MO Center= 8.8D-01, 1.3D+00, -3.8D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.528534 4 N s 93 5.918455 4 N s
110 -3.195559 4 N dzz 105 -3.126487 4 N dxx
108 -3.134148 4 N dyy 111 -3.141890 4 N dxx
114 -3.101708 4 N dyy 116 -2.878977 4 N dzz
194 2.838044 8 N s 233 -2.398829 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289697D+01
MO Center= 9.0D-01, -7.6D-01, -4.7D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.761310 8 N s 190 5.920096 8 N s
207 -3.195393 8 N dzz 202 -3.137273 8 N dxx
211 -3.140371 8 N dyy 205 -3.124225 8 N dyy
208 -3.125647 8 N dxx 213 -2.898162 8 N dzz
68 -2.027798 3 C s 101 1.900546 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784569D+01
MO Center= 2.6D+00, 1.6D-01, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.615626 7 O s 161 7.287720 7 O s
173 -3.229248 7 O dxx 176 -3.214502 7 O dyy
178 -3.226693 7 O dzz 182 -2.814931 7 O dyy
184 -2.780130 7 O dzz 179 -2.676577 7 O dxx
43 2.579379 2 C s 137 -2.261625 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789340D+01
MO Center= -7.9D-01, -2.0D+00, 2.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.194593 11 O s 258 7.175927 11 O s
273 -3.236358 11 O dyy 270 -3.219897 11 O dxx
275 -3.223840 11 O dzz 235 2.889930 10 C py
276 -2.865610 11 O dxx 281 -2.865616 11 O dzz
279 -2.752920 11 O dyy 39 -2.631331 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546805D+01
MO Center= -9.2D-01, 5.5D-01, 7.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.826825 2 C s 14 6.768469 1 C s
68 5.383144 3 C s 39 4.938055 2 C s
35 4.689269 2 C s 136 3.821717 6 C s
64 3.548781 3 C s 237 3.467537 10 C s
233 3.405999 10 C s 31 -3.361792 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563498D+01
MO Center= -2.2D+00, 2.4D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.732644 1 C s 6 5.415145 1 C s
39 -4.959187 2 C s 2 -4.239271 1 C s
136 -3.987815 6 C s 14 3.000368 1 C s
27 -2.835636 1 C dyy 29 -2.641493 1 C dzz
21 -2.602406 1 C dyy 23 -2.615197 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598445D+01
MO Center= -4.9D-01, 1.5D-01, 3.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.151065 10 C s 68 -4.784916 3 C s
229 3.833021 10 C s 14 3.537749 1 C s
43 -3.518871 2 C s 64 -3.520235 3 C s
225 -3.174161 10 C s 60 3.002020 3 C s
136 2.942105 6 C s 198 -2.618551 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600201D+01
MO Center= 7.1D-01, -1.7D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.537660 6 C s 233 -4.129709 10 C s
132 4.027974 6 C s 43 -4.003760 2 C s
128 -3.710626 6 C s 150 -3.003735 6 C dxx
153 -2.921211 6 C dyy 155 -2.766382 6 C dzz
229 -2.460980 10 C s 149 -2.362806 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.638580D+01
MO Center= -3.3D-01, 2.5D-01, 2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.620735 2 C s 233 -6.622384 10 C s
68 -5.639153 3 C s 136 -5.007772 6 C s
35 3.693037 2 C s 31 -2.853215 2 C s
43 -2.715155 2 C s 64 -2.602345 3 C s
132 -2.542542 6 C s 14 2.248387 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151450D+01
MO Center= 8.9D-01, 5.1D-01, -4.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.122485 4 N s 194 6.978418 8 N s
89 -3.532577 4 N s 93 3.273325 4 N s
136 -3.163289 6 C s 68 -3.101537 3 C s
111 -2.971103 4 N dxx 114 -2.907459 4 N dyy
186 -2.843093 8 N s 233 -2.803150 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198195D+01
MO Center= 8.9D-01, 2.4D-02, -4.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.143621 8 N s 97 -5.263058 4 N s
186 -3.564088 8 N s 190 3.571499 8 N s
93 -3.177060 4 N s 89 2.871539 4 N s
101 2.829862 4 N s 208 -2.833092 8 N dxx
211 -2.786547 8 N dyy 198 -2.757825 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758760D+01
MO Center= 2.7D+00, 1.7D-01, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.784955 7 O s 161 5.004243 7 O s
157 -4.261193 7 O s 43 2.910160 2 C s
156 2.649415 7 O s 182 -2.601369 7 O dyy
184 -2.569212 7 O dzz 137 -2.517388 6 C px
179 -2.503314 7 O dxx 194 -2.378225 8 N s
Vector 319 Occ=0.000000D+00 E= 6.780844D+01
MO Center= -8.2D-01, -2.0D+00, 2.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.463603 11 O s 258 4.915040 11 O s
254 -4.278549 11 O s 235 3.233728 10 C py
39 -3.042242 2 C s 276 -2.678474 11 O dxx
281 -2.672684 11 O dzz 253 2.653361 11 O s
279 -2.592556 11 O dyy 40 -2.339334 2 C px
center of mass
--------------
x = 0.12123474 y = -0.05573614 z = -0.00800104
moments of inertia (a.u.)
------------------
600.912050782179 -150.552008959054 81.721550843886
-150.552008959054 1252.881226792214 3.250425702548
81.721550843886 3.250425702548 1831.736595948508
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.714174 -0.693899 -0.693899 0.673624
1 0 1 0 1.600721 0.900278 0.900278 -0.199836
1 0 0 1 0.073810 0.040262 0.040262 -0.006715
2 2 0 0 -45.778063 -363.668747 -363.668747 681.559431
2 1 1 0 -4.232117 -36.378934 -36.378934 68.525751
2 1 0 1 0.439602 22.587272 22.587272 -44.734942
2 0 2 0 -36.771426 -179.840087 -179.840087 322.908748
2 0 1 1 0.245410 0.602817 0.602817 -0.960224
2 0 0 2 -39.176165 -23.829056 -23.829056 8.481948
Line search:
step= 1.00 grad=-8.8D-06 hess= 2.0D-06 energy= -454.294892 mode=downhill
new step= 2.25 predicted energy= -454.294895
--------
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 -2.70877643 0.22927157 0.18192622
2 C 6.0000 -1.21501360 0.26962962 0.08679652
3 C 6.0000 -0.49478147 1.40753036 0.05004605
4 N 7.0000 0.87983680 1.41882473 -0.03801379
5 H 1.0000 1.39110764 2.28549287 -0.07445675
6 C 6.0000 1.65473433 0.27362279 -0.10570387
7 O 8.0000 2.86446716 0.29709183 -0.19865204
8 N 7.0000 0.90526181 -0.88368108 -0.05189528
9 H 1.0000 1.42356581 -1.74842165 -0.10547492
10 C 6.0000 -0.49175723 -1.00229530 0.02361576
11 O 8.0000 -1.01104716 -2.10276401 0.03513454
12 H 1.0000 -3.12412027 1.23346835 0.24889138
13 H 1.0000 -3.02516310 -0.33986789 1.05626503
14 H 1.0000 -3.13989905 -0.27064637 -0.68598321
15 H 1.0000 -0.96039432 2.38184689 0.09090348
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6266922177
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6700600194 -0.1718619055 0.0240476777
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.56120E-06
Largest S eigenvalue : 8.02525E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.56D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 5428.8
Time prior to 1st pass: 5428.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948693415 -8.94D+02 5.85D-05 1.47D-04 5508.6
d= 0,ls=0.0,diis 2 -454.2948941305 -2.48D-05 6.88D-06 2.89D-06 5590.1
d= 0,ls=0.0,diis 3 -454.2948941875 -5.71D-08 3.86D-06 3.35D-06 5672.0
Total DFT energy = -454.294894187542
One electron energy = -1488.542400257492
Coulomb energy = 655.107302765100
Exchange-Corr. energy = -60.486488912880
Nuclear repulsion energy = 439.626692217730
Numeric. integr. density = 65.999950083784
Total iterative time = 243.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911772D+01
MO Center= 2.9D+00, 3.0D-01, -2.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044155 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911571D+01
MO Center= -1.0D+00, -2.1D+00, 3.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463257 11 O s
262 0.047133 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439520D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457123 4 N s
97 0.058526 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438091D+01
MO Center= 9.1D-01, -8.8D-01, -5.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457103 8 N s
194 0.066640 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033494D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565323 6 C s 128 0.452879 6 C s
136 0.076086 6 C s 132 0.026784 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030188D+01
MO Center= -4.9D-01, -1.0D+00, 2.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452866 10 C s
233 0.063101 10 C s 229 0.029124 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025861D+01
MO Center= -4.9D-01, 1.4D+00, 5.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565195 3 C s 60 0.452713 3 C s
68 0.056794 3 C s 64 0.032896 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020973D+01
MO Center= -1.2D+00, 2.7D-01, 8.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452630 2 C s
39 0.057294 2 C s 43 -0.051730 2 C s
14 0.047164 1 C s 35 0.033850 2 C s
44 0.025165 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018606D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452814 1 C s
10 0.057063 1 C s 6 0.037574 1 C s
14 0.035372 1 C s 43 -0.035173 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091532D+00
MO Center= 1.6D+00, 8.7D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.330628 7 O s 132 0.246635 6 C s
165 0.219158 7 O s 190 0.197334 8 N s
93 0.186815 4 N s 258 0.130724 11 O s
157 -0.114201 7 O s 136 0.111891 6 C s
128 -0.107252 6 C s 229 0.107025 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059738D+00
MO Center= -2.3D-01, -1.3D+00, -4.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409157 11 O s 262 0.298685 11 O s
229 0.212189 10 C s 161 -0.186449 7 O s
165 -0.147775 7 O s 254 -0.141755 11 O s
233 0.106505 10 C s 225 -0.096330 10 C s
253 -0.092044 11 O s 260 0.091709 11 O py
Vector 12 Occ=2.000000D+00 E=-9.921093D-01
MO Center= 1.0D+00, 7.2D-01, -6.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.365255 4 N s 161 -0.281953 7 O s
165 -0.196408 7 O s 64 0.162544 3 C s
97 0.148613 4 N s 89 -0.122902 4 N s
190 0.123129 8 N s 258 -0.122551 11 O s
133 -0.121585 6 C px 129 -0.097911 6 C px
Vector 13 Occ=2.000000D+00 E=-9.405112D-01
MO Center= 7.3D-01, -3.6D-01, -4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.419401 8 N s 93 -0.228101 4 N s
194 0.195165 8 N s 258 -0.175836 11 O s
186 -0.143463 8 N s 97 -0.125570 4 N s
262 -0.116091 11 O s 134 -0.095667 6 C py
185 -0.094075 8 N s 230 0.086682 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305542D-01
MO Center= -9.4D-01, 4.8D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335399 2 C s 64 0.226415 3 C s
6 0.195810 1 C s 14 0.139955 1 C s
93 -0.139630 4 N s 39 0.137304 2 C s
43 -0.129611 2 C s 31 -0.127742 2 C s
229 0.105683 10 C s 30 -0.086083 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276801D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309737 1 C s 64 -0.263963 3 C s
132 0.162104 6 C s 94 0.140416 4 N px
10 0.119169 1 C s 2 -0.114299 1 C s
161 -0.101313 7 O s 68 -0.099460 3 C s
36 -0.094789 2 C px 90 0.094744 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914438D-01
MO Center= -3.3D-01, 1.5D-01, 2.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.210480 10 C s 6 0.201953 1 C s
35 -0.120643 2 C s 64 0.114267 3 C s
95 0.113311 4 N py 190 0.112476 8 N s
191 0.111266 8 N px 215 0.110333 9 H s
231 -0.099438 10 C py 132 -0.093725 6 C s
Vector 17 Occ=2.000000D+00 E=-6.757481D-01
MO Center= 5.9D-01, -2.9D-03, -3.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234576 6 C s 229 -0.212739 10 C s
191 0.168040 8 N px 258 0.146698 11 O s
192 0.143679 8 N py 95 -0.134422 4 N py
64 0.128985 3 C s 262 0.126896 11 O s
118 -0.122416 5 H s 187 0.111290 8 N px
Vector 18 Occ=2.000000D+00 E=-5.841952D-01
MO Center= -1.0D-01, 6.8D-01, 1.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.219229 4 N px 35 0.197663 2 C s
65 -0.188455 3 C px 90 0.148478 4 N px
6 -0.136520 1 C s 61 -0.132509 3 C px
118 0.122937 5 H s 98 0.101686 4 N px
215 0.099328 9 H s 191 0.098783 8 N px
Vector 19 Occ=2.000000D+00 E=-5.778034D-01
MO Center= -3.3D-02, 1.4D-01, 7.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.164506 4 N py 134 0.165164 6 C py
230 0.165203 10 C px 37 0.158506 2 C py
191 -0.144730 8 N px 130 0.113871 6 C py
91 -0.112717 4 N py 226 0.112300 10 C px
64 0.110184 3 C s 33 0.108834 2 C py
Vector 20 Occ=2.000000D+00 E=-5.338745D-01
MO Center= 4.0D-01, 3.5D-01, -1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215223 8 N py 215 -0.175968 9 H s
66 0.149158 3 C py 188 0.147621 8 N py
313 0.136735 15 H s 214 -0.129182 9 H s
95 0.125755 4 N py 65 -0.110088 3 C px
118 0.109312 5 H s 312 0.109374 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948987D-01
MO Center= 7.3D-01, 1.1D-01, -4.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198357 6 C pz 193 0.174208 8 N pz
96 0.173211 4 N pz 197 0.142168 8 N pz
100 0.140073 4 N pz 131 0.131742 6 C pz
232 0.126621 10 C pz 164 0.123174 7 O pz
189 0.114440 8 N pz 92 0.113770 4 N pz
Vector 22 Occ=2.000000D+00 E=-4.854157D-01
MO Center= -9.6D-02, 1.1D-01, 5.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179554 11 O s 262 -0.179365 11 O s
66 0.171928 3 C py 260 0.166257 11 O py
229 0.146828 10 C s 313 0.139361 15 H s
62 0.125865 3 C py 165 -0.124829 7 O s
132 0.120405 6 C s 95 -0.119087 4 N py
Vector 23 Occ=2.000000D+00 E=-4.546307D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.298883 7 O px 165 0.291598 7 O s
161 0.227089 7 O s 158 0.214803 7 O px
133 -0.205521 6 C px 166 0.194711 7 O px
129 -0.140627 6 C px 14 0.137235 1 C s
132 -0.130580 6 C s 43 -0.116758 2 C s
Vector 24 Occ=2.000000D+00 E=-4.415708D-01
MO Center= -1.1D+00, -1.0D+00, 7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.242525 11 O s 260 0.232706 11 O py
231 -0.180443 10 C py 258 -0.173170 11 O s
256 0.166727 11 O py 264 0.150225 11 O py
259 0.145430 11 O px 8 0.131377 1 C py
227 -0.122488 10 C py 255 0.103525 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385792D-01
MO Center= -1.4D+00, -5.5D-02, 6.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218054 1 C pz 5 0.155736 1 C pz
303 -0.156157 14 H s 293 0.142073 13 H s
13 0.137360 1 C pz 135 -0.129113 6 C pz
38 0.118473 2 C pz 164 -0.116280 7 O pz
302 -0.110411 14 H s 232 0.104178 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.181214D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248593 1 C px 36 -0.239657 2 C px
3 0.171038 1 C px 32 -0.162564 2 C px
40 -0.139880 2 C px 11 0.137818 1 C px
35 0.108751 2 C s 94 -0.102325 4 N px
230 0.093557 10 C px 43 0.092486 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102116D-01
MO Center= -7.3D-01, -6.1D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212463 11 O pz 232 0.200455 10 C pz
265 0.176835 11 O pz 96 -0.147233 4 N pz
257 0.144800 11 O pz 9 -0.143087 1 C pz
193 0.137489 8 N pz 228 0.134553 10 C pz
236 0.121762 10 C pz 100 -0.118968 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.013980D-01
MO Center= -2.2D+00, 1.9D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.244536 1 C py 283 0.217557 12 H s
4 0.175823 1 C py 282 0.154439 12 H s
12 0.150940 1 C py 231 0.131915 10 C py
284 0.121702 12 H s 293 -0.109515 13 H s
37 -0.108438 2 C py 259 -0.106654 11 O px
Vector 29 Occ=2.000000D+00 E=-3.716782D-01
MO Center= 4.5D-01, 6.7D-01, -2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209094 4 N pz 164 -0.200886 7 O pz
67 0.194675 3 C pz 100 0.180275 4 N pz
168 -0.168568 7 O pz 71 0.138932 3 C pz
92 0.137516 4 N pz 160 -0.137070 7 O pz
63 0.129120 3 C pz 135 -0.118752 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.090969D-01
MO Center= 1.9D+00, -5.1D-02, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.360020 7 O py 167 0.322918 7 O py
159 0.250096 7 O py 151 0.149396 6 C dxy
259 -0.131977 11 O px 190 0.128967 8 N s
263 -0.117744 11 O px 260 0.105291 11 O py
255 -0.092115 11 O px 264 0.089968 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009718D-01
MO Center= 8.0D-01, -9.1D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.303522 8 N pz 197 0.280018 8 N pz
261 -0.239058 11 O pz 164 -0.215855 7 O pz
265 -0.209393 11 O pz 189 0.200387 8 N pz
168 -0.187774 7 O pz 257 -0.163287 11 O pz
160 -0.147636 7 O pz 201 0.075094 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809769D-01
MO Center= -2.0D-01, -1.4D+00, -7.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327043 11 O px 263 0.305512 11 O px
255 0.227834 11 O px 163 0.183889 7 O py
167 0.172381 7 O py 260 -0.153736 11 O py
264 -0.142895 11 O py 191 0.128085 8 N px
159 0.127242 7 O py 256 -0.106331 11 O py
Vector 33 Occ=2.000000D+00 E=-2.557848D-01
MO Center= -2.1D-01, 4.7D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243338 2 C pz 96 -0.226840 4 N pz
100 -0.227948 4 N pz 42 0.208172 2 C pz
71 0.163574 3 C pz 34 0.160386 2 C pz
67 0.160269 3 C pz 164 0.159576 7 O pz
92 -0.150673 4 N pz 168 0.146836 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.711690D-02
MO Center= -5.0D-01, 2.3D-01, 3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.582271 2 C pz 75 -0.548357 3 C pz
71 -0.408036 3 C pz 236 0.281835 10 C pz
67 -0.264697 3 C pz 42 0.242396 2 C pz
104 0.222385 4 N pz 232 0.208366 10 C pz
17 -0.192929 1 C pz 265 -0.186704 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.466645D-02
MO Center= -9.4D-03, 2.9D+00, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.446317 1 C s 315 -2.393722 15 H s
237 1.652978 10 C s 74 1.517856 3 C py
43 -1.417495 2 C s 120 -1.055621 5 H s
44 0.996213 2 C px 72 0.607368 3 C s
239 0.606711 10 C py 73 -0.554513 3 C px
Vector 36 Occ=0.000000D+00 E=-5.650604D-03
MO Center= 8.8D-01, 2.0D-02, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.630630 2 C pz 139 0.532563 6 C pz
135 0.333087 6 C pz 75 -0.328424 3 C pz
240 -0.320408 10 C pz 236 -0.303921 10 C pz
168 -0.250721 7 O pz 131 0.219782 6 C pz
172 -0.214113 7 O pz 42 0.210640 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.226838D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.718789 1 C s 43 -4.962237 2 C s
237 2.677019 10 C s 285 -1.593129 12 H s
305 -1.222647 14 H s 295 -1.214356 13 H s
120 1.162124 5 H s 72 -1.042257 3 C s
239 0.898607 10 C py 44 0.838310 2 C px
Vector 38 Occ=0.000000D+00 E= 4.486781D-03
MO Center= 5.9D-01, -7.3D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.850563 2 C s 217 -1.645527 9 H s
315 1.640665 15 H s 101 1.477844 4 N s
14 -1.356463 1 C s 140 -1.356610 6 C s
44 -1.339472 2 C px 237 -1.105504 10 C s
285 1.101507 12 H s 238 0.852135 10 C px
Vector 39 Occ=0.000000D+00 E= 2.560183D-02
MO Center= -3.2D-01, 3.3D-01, -6.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.874288 1 C s 43 -3.740253 2 C s
315 3.248379 15 H s 217 1.981073 9 H s
120 -1.884858 5 H s 72 -1.689973 3 C s
305 -1.638694 14 H s 74 -1.606408 3 C py
295 -1.353597 13 H s 198 1.186282 8 N s
Vector 40 Occ=0.000000D+00 E= 2.832662D-02
MO Center= -1.6D+00, 2.6D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.996155 13 H s 305 -1.896849 14 H s
75 1.126676 3 C pz 46 -0.980320 2 C pz
143 0.544425 6 C pz 240 0.544657 10 C pz
43 0.495757 2 C s 104 -0.428019 4 N pz
315 -0.390123 15 H s 14 -0.362569 1 C s
Vector 41 Occ=0.000000D+00 E= 3.739703D-02
MO Center= -1.2D+00, 7.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.058345 1 C s 43 -10.000943 2 C s
237 4.966494 10 C s 44 3.235036 2 C px
315 3.123809 15 H s 285 -3.099512 12 H s
15 2.489516 1 C px 45 2.220853 2 C py
101 -2.057341 4 N s 72 -2.043557 3 C s
Vector 42 Occ=0.000000D+00 E= 4.654639D-02
MO Center= -7.3D-01, 3.6D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.351354 1 C s 285 4.082642 12 H s
43 -3.889163 2 C s 237 3.129598 10 C s
315 -2.441656 15 H s 44 2.308354 2 C px
198 -1.851495 8 N s 15 1.773186 1 C px
295 -1.706819 13 H s 239 1.426235 10 C py
Vector 43 Occ=0.000000D+00 E= 5.323475D-02
MO Center= -1.2D+00, 1.8D-01, -3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.241055 14 H s 295 3.107789 13 H s
17 -1.731559 1 C pz 46 1.738274 2 C pz
75 -1.313012 3 C pz 240 -1.005594 10 C pz
143 -0.985523 6 C pz 201 0.581397 8 N pz
104 0.401295 4 N pz 285 0.215167 12 H s
Vector 44 Occ=0.000000D+00 E= 6.804959D-02
MO Center= -4.5D-01, 2.9D-01, 1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.535310 1 C pz 295 -1.388619 13 H s
75 1.270271 3 C pz 305 1.060073 14 H s
143 -0.949468 6 C pz 240 -0.836825 10 C pz
46 -0.804556 2 C pz 43 0.783018 2 C s
315 -0.498682 15 H s 285 0.480839 12 H s
Vector 45 Occ=0.000000D+00 E= 7.215727D-02
MO Center= 5.2D-01, 3.0D-01, -2.6D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.765960 15 H s 43 -5.144779 2 C s
285 -4.111750 12 H s 74 -3.131800 3 C py
72 -3.095789 3 C s 101 2.780093 4 N s
141 2.740118 6 C px 14 2.193506 1 C s
44 1.548118 2 C px 198 1.555166 8 N s
Vector 46 Occ=0.000000D+00 E= 7.375779D-02
MO Center= -6.3D-01, 7.8D-01, 5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.205784 2 C s 14 -18.356628 1 C s
237 -8.624335 10 C s 44 -8.451999 2 C px
72 6.027323 3 C s 15 -4.934861 1 C px
73 3.187650 3 C px 45 -3.073002 2 C py
101 -3.072514 4 N s 140 2.889360 6 C s
Vector 47 Occ=0.000000D+00 E= 8.236675D-02
MO Center= -1.1D+00, 9.3D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.630846 1 C s 43 -15.518159 2 C s
237 8.864079 10 C s 44 7.690351 2 C px
315 -7.593605 15 H s 74 7.140078 3 C py
15 5.475798 1 C px 239 5.221769 10 C py
140 -5.045815 6 C s 45 2.135701 2 C py
Vector 48 Occ=0.000000D+00 E= 9.328962D-02
MO Center= -5.7D-01, 1.8D+00, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.971946 6 C s 315 -4.870219 15 H s
74 4.489126 3 C py 73 -3.036695 3 C px
120 -2.789170 5 H s 101 -2.398517 4 N s
72 2.254713 3 C s 238 -1.942030 10 C px
237 1.837289 10 C s 44 1.674659 2 C px
Vector 49 Occ=0.000000D+00 E= 9.818777D-02
MO Center= -7.8D-01, 2.8D-01, 3.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.911108 1 C pz 46 -1.085221 2 C pz
294 -1.025010 13 H s 304 0.980927 14 H s
295 -0.963174 13 H s 305 0.740301 14 H s
43 -0.496802 2 C s 236 -0.446448 10 C pz
139 -0.408282 6 C pz 14 0.399923 1 C s
Vector 50 Occ=0.000000D+00 E= 1.085026D-01
MO Center= 6.5D-02, -4.1D-01, -6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.842282 8 N s 73 6.987470 3 C px
101 -7.015638 4 N s 43 5.424267 2 C s
140 -5.241720 6 C s 14 -5.158443 1 C s
237 -4.926461 10 C s 120 -4.130416 5 H s
45 4.094786 2 C py 217 3.169867 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127446D-01
MO Center= 7.8D-02, -5.2D-01, -6.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.849956 14 H s 295 -2.717471 13 H s
240 2.656682 10 C pz 143 -1.678217 6 C pz
17 1.655635 1 C pz 46 -1.541495 2 C pz
75 0.908044 3 C pz 238 0.565766 10 C px
14 -0.464747 1 C s 269 -0.449501 11 O pz
Vector 52 Occ=0.000000D+00 E= 1.141557D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.097461 1 C s 43 -9.401171 2 C s
238 -6.317993 10 C px 285 -4.008829 12 H s
237 3.903026 10 C s 217 3.752052 9 H s
198 3.681635 8 N s 45 3.529103 2 C py
295 -2.695133 13 H s 305 -2.451994 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198323D-01
MO Center= 2.8D-01, 3.4D-01, 6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.340969 1 C s 140 -7.370252 6 C s
73 6.066478 3 C px 237 4.710113 10 C s
142 -4.275620 6 C py 141 4.247278 6 C px
74 3.409882 3 C py 72 2.773128 3 C s
315 -2.700437 15 H s 266 -2.165243 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222415D-01
MO Center= -1.0D+00, 5.7D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.505712 1 C pz 295 -4.189985 13 H s
305 4.141880 14 H s 43 -2.314144 2 C s
46 -1.435747 2 C pz 140 1.301327 6 C s
143 1.180703 6 C pz 45 0.921845 2 C py
75 -0.888415 3 C pz 304 0.847395 14 H s
Vector 55 Occ=0.000000D+00 E= 1.267427D-01
MO Center= -3.4D-01, -3.9D-01, 5.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.476571 2 C s 14 -13.837799 1 C s
238 9.474884 10 C px 45 -9.192228 2 C py
44 -7.639898 2 C px 142 5.361325 6 C py
72 4.611204 3 C s 15 -4.309032 1 C px
285 -3.795860 12 H s 237 -3.237259 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334525D-01
MO Center= 1.5D-01, -1.9D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.396294 1 C s 140 -7.643672 6 C s
315 4.436067 15 H s 141 4.360799 6 C px
73 4.301556 3 C px 237 4.111355 10 C s
120 -3.551178 5 H s 238 3.429035 10 C px
16 -3.212382 1 C py 305 -3.000560 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417320D-01
MO Center= 8.6D-02, 8.7D-01, -1.8D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.774269 2 C s 14 -11.036091 1 C s
315 -8.813503 15 H s 72 8.634851 3 C s
74 5.480812 3 C py 103 -5.332069 4 N py
217 -4.145266 9 H s 68 -3.917053 3 C s
142 -3.631350 6 C py 285 3.495682 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442132D-01
MO Center= -9.8D-01, -4.0D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.739836 2 C pz 240 -3.559233 10 C pz
75 -3.224341 3 C pz 17 -2.490283 1 C pz
143 0.719212 6 C pz 43 -0.704147 2 C s
44 0.647390 2 C px 14 0.630646 1 C s
315 0.538348 15 H s 42 -0.448410 2 C pz
Vector 59 Occ=0.000000D+00 E= 1.532667D-01
MO Center= -1.4D+00, 4.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.470480 2 C s 14 11.749399 1 C s
140 7.776486 6 C s 285 -6.722650 12 H s
16 4.809329 1 C py 73 4.613497 3 C px
72 -4.435021 3 C s 315 3.929058 15 H s
101 -3.077607 4 N s 237 2.866838 10 C s
Vector 60 Occ=0.000000D+00 E= 1.615733D-01
MO Center= -9.1D-01, 7.8D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.211718 2 C s 285 -6.938847 12 H s
315 6.524207 15 H s 74 -6.419237 3 C py
14 -5.964335 1 C s 140 -5.491203 6 C s
15 -4.938789 1 C px 142 -4.149729 6 C py
101 3.865613 4 N s 102 3.592851 4 N px
Vector 61 Occ=0.000000D+00 E= 1.727342D-01
MO Center= -7.8D-01, -2.2D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.468832 2 C s 14 -20.048025 1 C s
44 -10.771636 2 C px 237 -9.761655 10 C s
239 -6.378838 10 C py 15 -5.512822 1 C px
140 5.335479 6 C s 72 5.168715 3 C s
142 -5.131247 6 C py 74 -3.891773 3 C py
Vector 62 Occ=0.000000D+00 E= 1.739597D-01
MO Center= -1.4D+00, 9.8D-02, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.867309 2 C s 14 -7.435567 1 C s
305 -5.259447 14 H s 295 4.590514 13 H s
44 -4.339662 2 C px 17 -3.812661 1 C pz
237 -3.739667 10 C s 239 -2.460555 10 C py
15 -2.110361 1 C px 72 2.027556 3 C s
Vector 63 Occ=0.000000D+00 E= 1.810373D-01
MO Center= -5.0D-01, -1.4D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.395316 1 C s 43 -11.398053 2 C s
238 8.756556 10 C px 45 7.235307 2 C py
198 -6.994421 8 N s 15 6.303519 1 C px
16 -5.888722 1 C py 237 5.232098 10 C s
285 5.126997 12 H s 142 -3.673276 6 C py
Vector 64 Occ=0.000000D+00 E= 1.961689D-01
MO Center= -5.7D-01, 3.7D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.460491 2 C s 14 38.923246 1 C s
44 21.445775 2 C px 237 19.983927 10 C s
15 8.694759 1 C px 45 7.081172 2 C py
72 -6.612021 3 C s 238 -6.582115 10 C px
239 6.327922 10 C py 101 -4.910688 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980797D-01
MO Center= 4.7D-01, 4.7D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.472544 4 N s 140 -7.763264 6 C s
198 6.836361 8 N s 136 -5.174294 6 C s
73 -4.715569 3 C px 74 4.543183 3 C py
14 -4.260119 1 C s 315 -4.221266 15 H s
39 3.207467 2 C s 43 3.134310 2 C s
Vector 66 Occ=0.000000D+00 E= 2.000433D-01
MO Center= -1.1D+00, 1.4D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.272201 2 C s 14 7.168696 1 C s
44 4.291305 2 C px 237 3.899793 10 C s
294 -2.208644 13 H s 304 2.150406 14 H s
75 -2.013476 3 C pz 15 1.849568 1 C px
240 1.770116 10 C pz 104 1.563044 4 N pz
Vector 67 Occ=0.000000D+00 E= 2.055635D-01
MO Center= -1.4D+00, 1.8D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.252104 1 C s 43 -67.206152 2 C s
237 31.546503 10 C s 44 29.063287 2 C px
15 14.717851 1 C px 72 -14.163385 3 C s
45 13.231315 2 C py 140 -11.312131 6 C s
239 5.272716 10 C py 199 5.120928 8 N px
Vector 68 Occ=0.000000D+00 E= 2.118153D-01
MO Center= -9.8D-03, 2.5D-01, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.861618 6 C s 14 14.939687 1 C s
238 11.378747 10 C px 73 9.831655 3 C px
237 7.261594 10 C s 72 6.615525 3 C s
15 6.110449 1 C px 198 -6.075977 8 N s
74 5.807754 3 C py 102 5.601956 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127174D-01
MO Center= 8.5D-01, -1.3D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.598796 1 C s 43 -4.770939 2 C s
237 3.116341 10 C s 201 -3.056993 8 N pz
46 -2.709183 2 C pz 140 -2.506540 6 C s
104 -2.387595 4 N pz 240 2.363464 10 C pz
44 2.313648 2 C px 143 2.013738 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.344442D-01
MO Center= 3.3D-02, 7.7D-01, 6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.934451 1 C s 43 -20.416158 2 C s
140 -17.253256 6 C s 73 8.557117 3 C px
44 6.756372 2 C px 45 6.776401 2 C py
15 6.640691 1 C px 72 -6.214970 3 C s
198 6.097523 8 N s 315 5.964843 15 H s
Vector 71 Occ=0.000000D+00 E= 2.412001D-01
MO Center= 1.1D-01, 9.8D-02, 6.5D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.934891 4 N s 74 6.022342 3 C py
315 -5.417111 15 H s 73 -4.330639 3 C px
136 -4.061330 6 C s 14 -3.369444 1 C s
45 -3.120628 2 C py 238 -2.598095 10 C px
44 2.250165 2 C px 198 2.226364 8 N s
Vector 72 Occ=0.000000D+00 E= 2.438226D-01
MO Center= -4.9D-01, -1.3D-01, 5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.706522 1 C s 43 -21.447927 2 C s
73 8.595954 3 C px 45 7.730173 2 C py
44 7.544811 2 C px 237 7.194218 10 C s
140 -6.404136 6 C s 200 -6.398238 8 N py
15 6.340009 1 C px 238 -5.844576 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610289D-01
MO Center= -8.1D-02, 3.8D-01, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.112184 2 C s 14 -12.609878 1 C s
140 -8.755516 6 C s 238 6.802661 10 C px
198 -5.806945 8 N s 237 -5.724352 10 C s
74 -5.418807 3 C py 44 -4.680777 2 C px
285 4.287638 12 H s 72 3.865967 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630561D-01
MO Center= 1.5D+00, -3.9D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.480836 2 C s 14 -2.468886 1 C s
46 -2.183662 2 C pz 240 1.953787 10 C pz
44 -1.891897 2 C px 172 -1.890368 7 O pz
143 1.838418 6 C pz 17 1.541162 1 C pz
295 -1.340940 13 H s 269 -1.239547 11 O pz
Vector 75 Occ=0.000000D+00 E= 2.715661D-01
MO Center= 7.1D-01, -2.3D-01, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.389615 2 C s 14 -14.956565 1 C s
44 -12.054852 2 C px 198 9.788915 8 N s
237 -9.310372 10 C s 238 6.878274 10 C px
45 -6.395332 2 C py 101 -6.314596 4 N s
140 -5.561952 6 C s 102 -5.094960 4 N px
Vector 76 Occ=0.000000D+00 E= 2.865828D-01
MO Center= 8.6D-01, 7.0D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.216417 4 N s 198 -9.922703 8 N s
238 6.935526 10 C px 74 -6.244234 3 C py
72 -6.050989 3 C s 73 -5.342446 3 C px
315 5.265761 15 H s 43 -4.263807 2 C s
102 -3.641480 4 N px 103 3.657684 4 N py
Vector 77 Occ=0.000000D+00 E= 2.981527D-01
MO Center= 5.0D-01, 8.4D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.214742 8 N s 74 -13.354549 3 C py
315 11.173028 15 H s 14 -10.015866 1 C s
103 8.717835 4 N py 237 -7.961179 10 C s
238 -6.251471 10 C px 45 4.769266 2 C py
119 -4.486619 5 H s 216 -4.471873 9 H s
Vector 78 Occ=0.000000D+00 E= 3.031706D-01
MO Center= -4.4D-01, -8.1D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.025178 1 C s 238 8.769331 10 C px
198 -6.279709 8 N s 74 5.523989 3 C py
216 5.223766 9 H s 200 4.776075 8 N py
15 4.542957 1 C px 237 4.555461 10 C s
239 4.522696 10 C py 199 -4.383338 8 N px
Vector 79 Occ=0.000000D+00 E= 3.042639D-01
MO Center= -2.0D-01, -1.3D+00, 5.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.976525 3 C px 140 -9.877290 6 C s
14 9.369718 1 C s 101 -8.369384 4 N s
45 7.976913 2 C py 233 -6.076110 10 C s
239 -6.063444 10 C py 136 -5.732604 6 C s
200 5.525947 8 N py 141 5.328046 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176901D-01
MO Center= 3.2D-02, -7.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.488985 2 C px 101 -4.919236 4 N s
43 -4.753124 2 C s 140 -4.031855 6 C s
240 -3.994006 10 C pz 10 -3.854909 1 C s
14 3.152061 1 C s 103 -3.064478 4 N py
119 2.913719 5 H s 15 2.858550 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187289D-01
MO Center= -1.3D-01, -2.0D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.626471 2 C px 43 -8.395851 2 C s
101 -6.324323 4 N s 14 5.680699 1 C s
140 -5.374670 6 C s 10 -4.800418 1 C s
103 -4.769366 4 N py 119 4.381636 5 H s
15 3.997561 1 C px 237 3.804397 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283537D-01
MO Center= 1.4D-01, 1.4D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.387126 1 C s 43 -16.732768 2 C s
237 9.245186 10 C s 142 7.839720 6 C py
199 6.439312 8 N px 72 -5.533235 3 C s
102 -5.242843 4 N px 39 -4.350020 2 C s
10 3.882304 1 C s 103 -3.797006 4 N py
Vector 83 Occ=0.000000D+00 E= 3.413129D-01
MO Center= 1.2D+00, -9.0D-02, -8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.665920 1 C s 140 -25.958001 6 C s
43 -22.586946 2 C s 44 19.625762 2 C px
237 18.467965 10 C s 141 11.142695 6 C px
15 6.670073 1 C px 45 5.588931 2 C py
39 -4.440772 2 C s 238 4.286709 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575287D-01
MO Center= 3.0D-01, -1.2D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.769777 2 C s 14 -15.176166 1 C s
238 12.173399 10 C px 72 7.883831 3 C s
140 -6.640591 6 C s 102 5.777612 4 N px
44 -5.688112 2 C px 200 5.472103 8 N py
169 -5.293487 7 O s 74 5.131488 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645081D-01
MO Center= -4.4D-01, -4.4D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.973085 11 O s 74 7.856745 3 C py
200 -7.309727 8 N py 14 6.440100 1 C s
103 -5.782547 4 N py 45 -5.642427 2 C py
198 5.463005 8 N s 216 -5.429565 9 H s
142 4.905931 6 C py 237 4.872477 10 C s
Vector 86 Occ=0.000000D+00 E= 3.701278D-01
MO Center= 1.2D-01, -3.0D-01, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.363576 2 C s 14 -15.031266 1 C s
103 -9.609059 4 N py 44 -9.415394 2 C px
200 -8.163119 8 N py 237 -7.946714 10 C s
45 -6.434456 2 C py 238 6.316316 10 C px
72 5.642728 3 C s 198 -5.524866 8 N s
Vector 87 Occ=0.000000D+00 E= 3.958090D-01
MO Center= 2.5D-01, -2.4D-01, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.298376 2 C s 74 -6.927669 3 C py
169 -5.965780 7 O s 73 5.698194 3 C px
315 5.553394 15 H s 44 -5.389163 2 C px
239 -5.067493 10 C py 266 -4.668951 11 O s
198 3.844112 8 N s 39 -3.676524 2 C s
Vector 88 Occ=0.000000D+00 E= 4.203991D-01
MO Center= 2.8D-01, -4.2D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.800686 2 C s 14 36.427528 1 C s
44 17.351341 2 C px 237 16.371083 10 C s
169 10.597334 7 O s 72 -9.440301 3 C s
15 8.001044 1 C px 140 -7.758783 6 C s
45 6.628168 2 C py 266 -5.845521 11 O s
Vector 89 Occ=0.000000D+00 E= 4.236381D-01
MO Center= -2.0D+00, 4.9D-01, 7.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.313418 2 C s 14 -6.212890 1 C s
44 -3.275719 2 C px 17 -3.123009 1 C pz
237 -2.794347 10 C s 72 2.093453 3 C s
305 -2.098842 14 H s 295 1.945329 13 H s
294 1.881697 13 H s 304 -1.864379 14 H s
Vector 90 Occ=0.000000D+00 E= 4.478196D-01
MO Center= -7.2D-01, 4.5D-01, 5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.663780 2 C s 14 -9.026071 1 C s
68 -8.883400 3 C s 233 8.740978 10 C s
72 6.523160 3 C s 101 6.465512 4 N s
198 -5.628644 8 N s 39 5.459557 2 C s
44 -5.093503 2 C px 103 -4.900159 4 N py
Vector 91 Occ=0.000000D+00 E= 4.535662D-01
MO Center= -1.1D+00, -1.7D-01, 9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.412660 1 C s 43 -47.471286 2 C s
237 23.350123 10 C s 44 20.487602 2 C px
140 -11.872257 6 C s 15 11.304132 1 C px
45 10.782981 2 C py 39 9.296132 2 C s
72 -7.987472 3 C s 68 -7.290716 3 C s
Vector 92 Occ=0.000000D+00 E= 4.608894D-01
MO Center= 4.5D-01, 2.0D-01, -8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.665818 3 C s 199 7.681493 8 N px
233 7.055899 10 C s 10 -5.032462 1 C s
102 4.234778 4 N px 73 4.161861 3 C px
266 4.129814 11 O s 140 -3.804408 6 C s
119 -3.640915 5 H s 169 -3.581562 7 O s
Vector 93 Occ=0.000000D+00 E= 4.715905D-01
MO Center= -9.3D-01, 4.3D-01, 3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.679680 2 C s 14 -3.770638 1 C s
68 3.106876 3 C s 136 -2.666336 6 C s
44 -2.468632 2 C px 198 2.159098 8 N s
237 -2.096509 10 C s 10 -1.797360 1 C s
17 -1.802846 1 C pz 233 1.440934 10 C s
Vector 94 Occ=0.000000D+00 E= 4.878483D-01
MO Center= -2.0D+00, 1.3D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.222803 1 C s 43 -12.611738 2 C s
238 -6.788554 10 C px 136 -6.458397 6 C s
266 -5.734404 11 O s 237 5.345190 10 C s
233 5.004813 10 C s 16 4.616005 1 C py
44 4.588204 2 C px 285 -4.372192 12 H s
Vector 95 Occ=0.000000D+00 E= 5.074138D-01
MO Center= -6.9D-01, 2.3D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.077802 2 C s 39 6.109915 2 C s
102 3.818458 4 N px 238 3.751484 10 C px
140 -3.731169 6 C s 73 3.545634 3 C px
69 3.505665 3 C px 136 3.186812 6 C s
101 -3.166145 4 N s 41 2.891285 2 C py
Vector 96 Occ=0.000000D+00 E= 5.186247D-01
MO Center= -1.7D+00, 1.3D-01, 1.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.737386 2 C s 14 -4.104928 1 C s
44 -3.308204 2 C px 46 -3.037189 2 C pz
17 2.342443 1 C pz 237 -2.275227 10 C s
13 -2.237667 1 C pz 140 -2.033453 6 C s
295 -2.013949 13 H s 304 -1.988785 14 H s
Vector 97 Occ=0.000000D+00 E= 5.236538D-01
MO Center= -1.0D+00, 1.2D+00, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.513148 2 C s 14 -2.877332 1 C s
71 1.750547 3 C pz 44 -1.538607 2 C px
304 1.494386 14 H s 294 -1.368307 13 H s
237 -1.302272 10 C s 75 -1.160033 3 C pz
136 -1.106595 6 C s 13 0.961060 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.302355D-01
MO Center= -4.4D-01, 1.4D-01, 1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.983250 2 C s 14 -17.906847 1 C s
44 -11.180205 2 C px 136 -9.679790 6 C s
237 -8.566286 10 C s 45 -6.593466 2 C py
101 6.447830 4 N s 200 6.392599 8 N py
140 -6.265641 6 C s 198 6.220172 8 N s
Vector 99 Occ=0.000000D+00 E= 5.361809D-01
MO Center= -5.4D-01, 8.9D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.350309 10 C s 73 -9.082979 3 C px
101 8.598378 4 N s 140 7.841200 6 C s
68 -7.497780 3 C s 198 -7.247937 8 N s
136 6.188334 6 C s 314 -4.901012 15 H s
45 -4.661770 2 C py 103 4.665229 4 N py
Vector 100 Occ=0.000000D+00 E= 5.572541D-01
MO Center= -2.1D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.716772 2 C s 10 -19.115719 1 C s
14 -19.205554 1 C s 237 -10.127902 10 C s
44 -8.319555 2 C px 101 -6.219040 4 N s
72 6.134475 3 C s 6 5.952965 1 C s
68 5.115176 3 C s 239 -4.867933 10 C py
Vector 101 Occ=0.000000D+00 E= 5.652495D-01
MO Center= -2.1D-01, -1.3D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.809197 2 C s 14 -10.953674 1 C s
101 -9.599200 4 N s 44 -8.866114 2 C px
198 -8.393186 8 N s 238 7.426870 10 C px
68 6.029682 3 C s 72 5.869501 3 C s
233 5.804620 10 C s 200 5.259662 8 N py
Vector 102 Occ=0.000000D+00 E= 5.739385D-01
MO Center= -9.6D-01, -3.7D-01, 6.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.837663 2 C s 13 2.247435 1 C pz
305 -2.148184 14 H s 14 -2.040262 1 C s
44 -1.950480 2 C px 295 1.958415 13 H s
101 -1.907987 4 N s 294 -1.840309 13 H s
198 -1.780014 8 N s 238 1.542946 10 C px
Vector 103 Occ=0.000000D+00 E= 5.845562D-01
MO Center= -3.5D-01, -6.9D-02, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.374989 2 C s 14 -2.706627 1 C s
13 -2.311643 1 C pz 44 -2.000485 2 C px
46 1.664775 2 C pz 304 -1.662236 14 H s
139 -1.577779 6 C pz 198 -1.563894 8 N s
101 -1.421323 4 N s 39 -1.391430 2 C s
Vector 104 Occ=0.000000D+00 E= 5.916185D-01
MO Center= -1.3D+00, -1.4D-01, 7.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.280126 10 C s 198 -8.074328 8 N s
39 -6.923355 2 C s 12 3.348807 1 C py
136 3.242477 6 C s 238 2.952836 10 C px
229 -2.859648 10 C s 194 -2.651150 8 N s
140 2.291127 6 C s 284 -2.116041 12 H s
Vector 105 Occ=0.000000D+00 E= 6.001602D-01
MO Center= -7.8D-01, 1.7D+00, 7.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.034465 3 C s 74 10.600083 3 C py
101 -8.285111 4 N s 14 7.715114 1 C s
237 7.731293 10 C s 43 -7.271245 2 C s
140 7.283770 6 C s 314 -6.918110 15 H s
315 -6.384996 15 H s 136 5.472026 6 C s
Vector 106 Occ=0.000000D+00 E= 6.107053D-01
MO Center= 1.8D-01, 2.5D-01, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.791650 2 C s 136 -2.631764 6 C s
14 -2.184432 1 C s 74 1.700246 3 C py
236 1.468289 10 C pz 101 1.430031 4 N s
199 -1.370210 8 N px 103 -1.309218 4 N py
315 -1.297265 15 H s 237 -1.186472 10 C s
Vector 107 Occ=0.000000D+00 E= 6.142416D-01
MO Center= -4.2D-01, 9.8D-02, 7.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.562584 6 C s 14 15.204501 1 C s
43 -15.114656 2 C s 39 -9.524875 2 C s
198 -8.290659 8 N s 237 7.709302 10 C s
10 7.145438 1 C s 45 6.247906 2 C py
101 -5.644254 4 N s 44 5.225870 2 C px
Vector 108 Occ=0.000000D+00 E= 6.233238D-01
MO Center= -8.2D-01, 3.1D-01, -9.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.484134 2 C s 14 3.172693 1 C s
46 1.937386 2 C pz 42 -1.897287 2 C pz
237 1.683304 10 C s 44 1.483968 2 C px
199 1.297907 8 N px 236 1.223861 10 C pz
72 -1.174069 3 C s 103 1.175728 4 N py
Vector 109 Occ=0.000000D+00 E= 6.333294D-01
MO Center= 8.2D-01, 4.9D-01, 5.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.389722 2 C s 14 -13.627707 1 C s
136 -8.776971 6 C s 199 -8.133910 8 N px
102 7.489055 4 N px 237 -7.157660 10 C s
44 -7.054120 2 C px 142 -6.987777 6 C py
72 6.796866 3 C s 198 -5.726147 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414751D-01
MO Center= 7.0D-01, 2.5D-01, -6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.199637 6 C s 10 -9.974660 1 C s
39 9.958256 2 C s 14 -8.625501 1 C s
140 7.603279 6 C s 169 -5.760600 7 O s
132 -5.554822 6 C s 238 -3.974205 10 C px
200 -3.436475 8 N py 304 3.430747 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568548D-01
MO Center= 1.5D-01, 1.0D-01, -2.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.252308 10 C s 43 12.630164 2 C s
68 9.002832 3 C s 101 -7.942499 4 N s
238 7.050106 10 C px 72 4.971363 3 C s
198 -4.508119 8 N s 229 -4.430417 10 C s
44 -4.379003 2 C px 199 4.189541 8 N px
Vector 112 Occ=0.000000D+00 E= 6.690768D-01
MO Center= -5.9D-01, -2.6D-01, 6.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.483904 2 C s 10 9.296577 1 C s
266 -6.390735 11 O s 233 5.926353 10 C s
74 5.794977 3 C py 40 4.683024 2 C px
45 -3.983265 2 C py 68 3.900028 3 C s
234 -3.784633 10 C px 314 -3.630708 15 H s
Vector 113 Occ=0.000000D+00 E= 6.836282D-01
MO Center= -4.3D-01, -5.5D-02, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.192142 10 C s 39 10.591166 2 C s
14 -6.778087 1 C s 200 6.716538 8 N py
44 6.146759 2 C px 103 6.028010 4 N py
119 -5.542476 5 H s 216 4.992536 9 H s
140 -4.927115 6 C s 40 4.795663 2 C px
Vector 114 Occ=0.000000D+00 E= 6.915220D-01
MO Center= 2.5D-01, 8.1D-01, -2.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.473501 2 C px 68 -3.178933 3 C s
39 2.422051 2 C s 304 2.067641 14 H s
137 -1.907663 6 C px 233 -1.750656 10 C s
14 -1.676836 1 C s 140 -1.662526 6 C s
41 1.640087 2 C py 238 -1.536213 10 C px
Vector 115 Occ=0.000000D+00 E= 6.964980D-01
MO Center= -3.0D-01, 3.1D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.383519 8 N py 216 7.755958 9 H s
68 6.957428 3 C s 103 6.772545 4 N py
238 6.526468 10 C px 119 -6.298596 5 H s
10 -5.636625 1 C s 233 -5.428768 10 C s
101 5.386022 4 N s 44 -4.978229 2 C px
Vector 116 Occ=0.000000D+00 E= 7.108650D-01
MO Center= 3.1D-01, -6.1D-01, -3.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.851969 2 C pz 201 1.727071 8 N pz
240 -1.545506 10 C pz 139 -1.038321 6 C pz
17 -0.970376 1 C pz 13 0.957352 1 C pz
14 -0.924538 1 C s 295 0.874348 13 H s
305 -0.780017 14 H s 233 -0.749645 10 C s
Vector 117 Occ=0.000000D+00 E= 7.119788D-01
MO Center= 3.2D-01, -1.1D-01, -2.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.766967 8 N s 39 7.874944 2 C s
140 -6.385817 6 C s 68 -5.664037 3 C s
41 5.442549 2 C py 101 -5.465942 4 N s
70 4.686919 3 C py 97 -4.634880 4 N s
10 -3.921938 1 C s 138 3.798565 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351006D-01
MO Center= 7.6D-01, 2.7D-01, -4.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.756556 1 C s 43 -18.447037 2 C s
140 -13.618744 6 C s 237 12.816068 10 C s
44 11.271621 2 C px 198 -6.489240 8 N s
101 6.279227 4 N s 233 6.252032 10 C s
68 5.437295 3 C s 15 5.373525 1 C px
Vector 119 Occ=0.000000D+00 E= 7.509487D-01
MO Center= 1.1D-01, -7.1D-02, 2.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.984851 2 C s 68 -12.648007 3 C s
43 11.895688 2 C s 198 -7.725995 8 N s
103 -7.397233 4 N py 40 7.339610 2 C px
97 6.778819 4 N s 235 -6.695598 10 C py
72 5.795206 3 C s 74 5.749981 3 C py
Vector 120 Occ=0.000000D+00 E= 7.709476D-01
MO Center= 3.8D-01, 1.3D-02, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.634684 8 N s 68 1.293185 3 C s
101 -1.232233 4 N s 46 -1.221579 2 C pz
201 -1.113351 8 N pz 240 1.109984 10 C pz
17 1.053563 1 C pz 39 -1.014080 2 C s
154 -0.962311 6 C dyz 103 0.894748 4 N py
Vector 121 Occ=0.000000D+00 E= 7.776340D-01
MO Center= 3.3D-01, 1.2D+00, -7.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.080065 4 N pz 100 -1.148049 4 N pz
101 -1.134468 4 N s 42 1.110132 2 C pz
75 -1.083714 3 C pz 71 -1.025807 3 C pz
198 0.966290 8 N s 143 -0.903817 6 C pz
236 -0.760010 10 C pz 201 0.751614 8 N pz
Vector 122 Occ=0.000000D+00 E= 7.917523D-01
MO Center= 4.6D-01, 6.4D-01, 4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.210840 8 N s 101 14.162671 4 N s
68 -9.687846 3 C s 103 -8.617564 4 N py
97 -8.114396 4 N s 233 5.832731 10 C s
45 -5.767213 2 C py 199 5.316938 8 N px
119 5.261248 5 H s 194 5.176309 8 N s
Vector 123 Occ=0.000000D+00 E= 8.101558D-01
MO Center= 6.6D-02, -1.6D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.052229 1 C s 43 -8.203084 2 C s
10 -5.078699 1 C s 101 -4.443257 4 N s
44 4.167941 2 C px 39 3.989737 2 C s
237 3.723215 10 C s 40 -3.321165 2 C px
97 2.947706 4 N s 169 2.933226 7 O s
Vector 124 Occ=0.000000D+00 E= 8.124960D-01
MO Center= -1.4D-01, 3.0D-01, 2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.782700 1 C s 43 -14.619672 2 C s
39 9.285834 2 C s 10 -8.513612 1 C s
237 7.598786 10 C s 44 7.528139 2 C px
101 -6.640738 4 N s 97 5.748926 4 N s
233 -5.602936 10 C s 136 -5.056867 6 C s
Vector 125 Occ=0.000000D+00 E= 8.335047D-01
MO Center= -1.6D+00, 2.2D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.847575 10 C s 198 -1.430417 8 N s
101 1.412182 4 N s 97 -1.174334 4 N s
41 1.042962 2 C py 200 -0.981441 8 N py
194 0.905735 8 N s 140 0.858811 6 C s
42 -0.746909 2 C pz 249 -0.743456 10 C dxz
Vector 126 Occ=0.000000D+00 E= 8.409235D-01
MO Center= -2.3D-01, 1.1D-01, 2.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.221710 2 C s 233 -10.583856 10 C s
140 -6.220126 6 C s 14 6.088773 1 C s
10 -4.845380 1 C s 97 4.547107 4 N s
73 4.253047 3 C px 169 -3.854888 7 O s
41 -3.784970 2 C py 200 3.757467 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584004D-01
MO Center= -3.0D-01, 6.0D-01, 1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.868609 1 C s 69 -6.886495 3 C px
39 -6.526109 2 C s 138 5.989839 6 C py
234 5.490744 10 C px 198 5.387693 8 N s
41 -4.901923 2 C py 98 -4.518423 4 N px
40 4.158555 2 C px 43 3.974174 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931853D-01
MO Center= -6.9D-01, 2.4D-01, 6.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.064989 1 C s 43 -1.013801 2 C s
235 1.009409 10 C py 152 0.903753 6 C dxz
100 -0.889811 4 N pz 262 0.825684 11 O s
39 -0.759408 2 C s 249 0.652860 10 C dxz
237 0.631912 10 C s 84 0.606657 3 C dxz
Vector 129 Occ=0.000000D+00 E= 9.025503D-01
MO Center= 1.1D-01, -1.0D-01, -4.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.971294 8 N s 10 8.491166 1 C s
97 7.819570 4 N s 266 5.996416 11 O s
262 5.563601 11 O s 235 5.510371 10 C py
233 -4.930737 10 C s 39 -4.548067 2 C s
138 -4.420711 6 C py 234 4.283094 10 C px
Vector 130 Occ=0.000000D+00 E= 9.178069D-01
MO Center= -4.0D-01, -9.1D-02, 2.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.323770 8 N s 14 5.957646 1 C s
138 4.517240 6 C py 43 -4.190751 2 C s
237 4.014722 10 C s 97 -3.706828 4 N s
233 -3.661371 10 C s 40 3.524573 2 C px
234 -3.459568 10 C px 199 3.093211 8 N px
Vector 131 Occ=0.000000D+00 E= 9.472390D-01
MO Center= 8.1D-02, -2.7D-01, -9.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.225234 1 C s 43 -12.973956 2 C s
194 12.290041 8 N s 39 -9.779546 2 C s
234 -8.759777 10 C px 136 -7.627262 6 C s
137 7.495907 6 C px 44 6.884263 2 C px
140 -6.870111 6 C s 10 6.733919 1 C s
Vector 132 Occ=0.000000D+00 E= 9.671353D-01
MO Center= -1.2D+00, 5.2D-01, 9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.909655 2 C pz 71 -1.501106 3 C pz
86 1.302954 3 C dyz 100 1.113415 4 N pz
13 -0.816268 1 C pz 236 -0.809421 10 C pz
233 -0.626260 10 C s 197 0.578821 8 N pz
303 -0.578762 14 H s 293 0.568885 13 H s
Vector 133 Occ=0.000000D+00 E= 9.927485D-01
MO Center= -8.8D-02, 2.4D-01, -1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.011464 8 N pz 71 1.324221 3 C pz
154 1.308533 6 C dyz 100 -1.103494 4 N pz
14 -0.936709 1 C s 13 0.925645 1 C pz
28 -0.896920 1 C dyz 249 -0.900370 10 C dxz
321 -0.800688 15 H pz 43 0.735374 2 C s
Vector 134 Occ=0.000000D+00 E= 9.989135D-01
MO Center= -6.0D-01, 7.0D-01, 4.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.904136 3 C s 97 -10.822120 4 N s
40 -9.396234 2 C px 39 -6.558526 2 C s
234 5.741612 10 C px 41 -5.281173 2 C py
43 5.062790 2 C s 70 -4.946007 3 C py
14 -4.175036 1 C s 169 -4.036117 7 O s
Vector 135 Occ=0.000000D+00 E= 1.018828D+00
MO Center= -6.2D-01, 4.1D-01, 3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.370221 10 C s 10 -8.211110 1 C s
97 -7.036275 4 N s 40 -6.767694 2 C px
136 6.600010 6 C s 69 6.412082 3 C px
41 6.230455 2 C py 68 5.827562 3 C s
235 4.340266 10 C py 102 3.357362 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047361D+00
MO Center= -6.5D-01, 1.1D-01, 8.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.338015 1 C s 40 2.217787 2 C px
233 -1.966072 10 C s 251 -1.707693 10 C dyz
194 1.439511 8 N s 42 1.171751 2 C pz
43 -1.142296 2 C s 236 -1.054945 10 C pz
28 -1.014340 1 C dyz 41 -1.005732 2 C py
Vector 137 Occ=0.000000D+00 E= 1.048501D+00
MO Center= -1.2D+00, -1.3D-01, 6.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.845674 2 C px 10 9.150314 1 C s
233 -7.991849 10 C s 194 6.469413 8 N s
68 -5.942263 3 C s 235 -5.070625 10 C py
39 4.320284 2 C s 70 4.136749 3 C py
43 -3.597108 2 C s 169 3.546132 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066680D+00
MO Center= 2.7D-01, -2.2D-01, -2.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.759903 1 C pz 100 -1.449683 4 N pz
42 -1.207807 2 C pz 197 -1.104881 8 N pz
168 1.009339 7 O pz 265 0.974134 11 O pz
71 0.866492 3 C pz 139 0.845857 6 C pz
172 -0.836207 7 O pz 152 -0.827806 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094693D+00
MO Center= 4.2D-01, 3.6D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.462714 3 C s 40 -6.529239 2 C px
266 6.079466 11 O s 10 -5.868565 1 C s
70 -5.609450 3 C py 39 -5.549982 2 C s
169 -5.261170 7 O s 238 5.054958 10 C px
235 4.974885 10 C py 140 -4.850908 6 C s
Vector 140 Occ=0.000000D+00 E= 1.105689D+00
MO Center= 3.2D-01, -6.0D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.261921 6 C s 39 -5.942007 2 C s
235 4.162954 10 C py 266 3.349477 11 O s
169 -2.931002 7 O s 141 2.576751 6 C px
196 -2.358743 8 N py 140 -2.271966 6 C s
239 2.233100 10 C py 41 2.218633 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109846D+00
MO Center= -8.9D-01, 1.4D-01, 2.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.267355 1 C pz 293 -1.543954 13 H s
303 1.472320 14 H s 100 1.422724 4 N pz
28 -1.343904 1 C dyz 17 -1.061152 1 C pz
265 0.916148 11 O pz 240 0.901100 10 C pz
152 0.825536 6 C dxz 68 -0.820380 3 C s
Vector 142 Occ=0.000000D+00 E= 1.116778D+00
MO Center= 6.5D-01, 2.6D-01, -7.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.635273 10 C s 39 -7.801347 2 C s
235 4.423834 10 C py 41 4.201464 2 C py
40 -4.071996 2 C px 43 -3.867265 2 C s
262 -3.199081 11 O s 10 -3.149174 1 C s
165 2.711221 7 O s 198 -2.582661 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123043D+00
MO Center= -4.9D-02, 5.8D-01, 2.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.215839 2 C s 68 -1.451396 3 C s
70 1.395871 3 C py 69 1.365090 3 C px
165 -1.191051 7 O s 13 -1.179857 1 C pz
262 1.168768 11 O s 168 1.037157 7 O pz
84 -1.005653 3 C dxz 26 -0.946346 1 C dxz
Vector 144 Occ=0.000000D+00 E= 1.136000D+00
MO Center= 5.4D-02, -2.0D-01, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.333935 3 C s 43 6.529659 2 C s
41 -5.498726 2 C py 39 -5.459628 2 C s
136 4.980484 6 C s 235 -4.859203 10 C py
233 -4.637687 10 C s 70 -4.611739 3 C py
14 -4.180771 1 C s 99 4.027686 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140628D+00
MO Center= -2.5D-01, -1.0D+00, -7.5D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.576879 10 C s 136 8.944250 6 C s
194 -8.237081 8 N s 97 -7.880632 4 N s
266 -5.018532 11 O s 39 -4.694575 2 C s
137 -4.307244 6 C px 41 3.761393 2 C py
196 -3.775748 8 N py 69 3.420431 3 C px
Vector 146 Occ=0.000000D+00 E= 1.172215D+00
MO Center= 1.2D+00, 7.1D-02, -5.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.712768 2 C s 168 1.411663 7 O pz
240 -1.335131 10 C pz 197 1.283207 8 N pz
39 1.228771 2 C s 139 -1.189252 6 C pz
46 1.172527 2 C pz 41 1.024416 2 C py
172 -0.972924 7 O pz 13 0.953367 1 C pz
Vector 147 Occ=0.000000D+00 E= 1.180240D+00
MO Center= 1.1D+00, 6.2D-02, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.014981 2 C s 43 5.385465 2 C s
41 5.072032 2 C py 233 -4.326528 10 C s
194 4.261690 8 N s 69 4.197502 3 C px
73 3.617687 3 C px 169 -3.536921 7 O s
142 -3.383174 6 C py 102 3.288702 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189779D+00
MO Center= -6.5D-01, 2.1D-01, 1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.180477 1 C s 43 -18.558018 2 C s
136 -9.378351 6 C s 237 8.445288 10 C s
39 8.364178 2 C s 44 7.743290 2 C px
10 7.333565 1 C s 97 7.275412 4 N s
165 6.749903 7 O s 233 -6.211013 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190631D+00
MO Center= -1.0D+00, -9.9D-01, -5.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.245380 1 C s 43 -6.901776 2 C s
233 -3.285848 10 C s 237 3.267994 10 C s
39 3.191436 2 C s 44 3.065426 2 C px
136 -3.043804 6 C s 10 2.930502 1 C s
97 2.529064 4 N s 194 2.422815 8 N s
Vector 150 Occ=0.000000D+00 E= 1.215763D+00
MO Center= -1.7D-01, 3.3D-01, 2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.384163 2 C s 14 20.772481 1 C s
136 11.299975 6 C s 237 10.357448 10 C s
44 9.436383 2 C px 97 -8.326796 4 N s
194 -7.307305 8 N s 233 7.230094 10 C s
10 5.709980 1 C s 41 5.395892 2 C py
Vector 151 Occ=0.000000D+00 E= 1.229854D+00
MO Center= -1.2D+00, -3.6D-01, 5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.233026 2 C s 233 13.896430 10 C s
14 -13.176798 1 C s 10 -9.315198 1 C s
44 -7.423679 2 C px 237 -6.909831 10 C s
235 6.843399 10 C py 41 6.715931 2 C py
40 -5.443027 2 C px 238 5.138604 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234041D+00
MO Center= -9.4D-01, 1.3D-01, 3.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.815463 2 C s 233 -3.650860 10 C s
43 2.689444 2 C s 14 -2.342421 1 C s
136 -2.003770 6 C s 68 -1.846739 3 C s
57 1.621352 2 C dyz 97 1.543192 4 N s
235 -1.538451 10 C py 86 1.323025 3 C dyz
Vector 153 Occ=0.000000D+00 E= 1.238767D+00
MO Center= -3.9D-01, 7.3D-02, 6.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.649340 2 C s 39 19.483581 2 C s
14 -16.884277 1 C s 233 -15.716135 10 C s
136 -12.856298 6 C s 97 9.436119 4 N s
44 -8.745931 2 C px 237 -8.666415 10 C s
68 -6.864029 3 C s 70 6.627475 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256197D+00
MO Center= -6.9D-01, 2.0D-01, 3.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -9.982705 10 C s 39 9.532512 2 C s
43 -7.405958 2 C s 14 6.112943 1 C s
68 -5.664396 3 C s 41 -5.301827 2 C py
235 -4.421403 10 C py 44 4.062689 2 C px
97 -3.445342 4 N s 64 3.424062 3 C s
Vector 155 Occ=0.000000D+00 E= 1.275346D+00
MO Center= -5.8D-01, 7.1D-01, 8.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.118541 3 C s 39 -11.878548 2 C s
194 -10.618047 8 N s 70 -10.391082 3 C py
40 -9.843383 2 C px 97 -9.359202 4 N s
41 -9.312062 2 C py 101 -9.156260 4 N s
234 6.608250 10 C px 98 6.529973 4 N px
Vector 156 Occ=0.000000D+00 E= 1.280768D+00
MO Center= -7.1D-01, -1.2D-01, 6.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.939837 2 C s 136 -6.709372 6 C s
43 6.675107 2 C s 68 -6.206911 3 C s
262 -6.152341 11 O s 233 5.967955 10 C s
69 5.693178 3 C px 238 5.716702 10 C px
140 -5.666049 6 C s 98 5.354504 4 N px
Vector 157 Occ=0.000000D+00 E= 1.303379D+00
MO Center= -1.0D+00, -5.6D-02, 6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.150719 1 C pz 68 -1.915110 3 C s
55 1.598685 2 C dxz 97 1.579569 4 N s
194 1.459017 8 N s 57 -1.296537 2 C dyz
234 -1.198917 10 C px 304 1.155242 14 H s
101 1.044990 4 N s 294 -1.031270 13 H s
Vector 158 Occ=0.000000D+00 E= 1.313511D+00
MO Center= -7.2D-01, -2.2D-01, 5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.641349 2 C s 136 -10.196747 6 C s
233 9.399510 10 C s 194 7.347602 8 N s
68 -5.396965 3 C s 196 5.086271 8 N py
235 -4.874117 10 C py 262 -4.437037 11 O s
43 3.863389 2 C s 70 3.692693 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340594D+00
MO Center= -5.6D-01, 3.8D-01, 3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.541503 10 C s 43 10.991771 2 C s
68 -8.395963 3 C s 41 7.286191 2 C py
136 -5.969246 6 C s 165 5.468317 7 O s
14 -5.244604 1 C s 103 -4.673817 4 N py
44 -4.335540 2 C px 69 4.294503 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351881D+00
MO Center= 1.1D-01, 1.5D-01, -1.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.070537 2 C s 138 -5.443386 6 C py
69 4.915467 3 C px 41 4.717242 2 C py
99 -4.687862 4 N py 137 4.391817 6 C px
199 -4.322190 8 N px 98 4.202579 4 N px
233 -4.190451 10 C s 10 -3.836371 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373626D+00
MO Center= -2.6D-01, -4.6D-02, 2.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.518773 2 C s 28 2.262450 1 C dyz
212 -1.224627 8 N dyz 26 -1.214395 1 C dxz
46 -1.011944 2 C pz 17 0.936975 1 C pz
210 -0.873134 8 N dxz 293 0.844610 13 H s
138 -0.822261 6 C py 291 -0.805984 12 H pz
Vector 162 Occ=0.000000D+00 E= 1.379641D+00
MO Center= -2.8D-01, 5.7D-01, 1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.668073 6 C s 43 -9.038732 2 C s
262 7.890108 11 O s 233 6.798631 10 C s
235 6.728124 10 C py 68 -4.995961 3 C s
14 4.828752 1 C s 165 -4.601556 7 O s
40 -4.264072 2 C px 39 3.880394 2 C s
Vector 163 Occ=0.000000D+00 E= 1.396856D+00
MO Center= 3.9D-01, 9.6D-01, 2.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.117065 3 C s 233 -9.059291 10 C s
119 -6.125886 5 H s 102 5.491780 4 N px
195 -5.416222 8 N px 234 -4.106904 10 C px
199 -3.601724 8 N px 103 3.387099 4 N py
64 -3.330567 3 C s 138 -3.290934 6 C py
Vector 164 Occ=0.000000D+00 E= 1.411719D+00
MO Center= -4.0D-01, -3.3D-01, 7.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.853876 3 C s 136 7.642102 6 C s
39 7.599615 2 C s 43 -6.166066 2 C s
137 -5.079524 6 C px 262 -4.976765 11 O s
235 -4.697058 10 C py 216 -4.673012 9 H s
69 -3.953879 3 C px 200 -3.812870 8 N py
Vector 165 Occ=0.000000D+00 E= 1.426770D+00
MO Center= -1.7D+00, -6.5D-02, 3.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.488201 1 C pz 28 -2.464692 1 C dyz
293 -2.464327 13 H s 303 2.472035 14 H s
304 1.831296 14 H s 137 1.764623 6 C px
9 1.682911 1 C pz 294 -1.487329 13 H s
101 -1.467573 4 N s 165 -1.419414 7 O s
Vector 166 Occ=0.000000D+00 E= 1.447019D+00
MO Center= -6.0D-01, 2.5D-03, 3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.294392 2 C s 216 -4.504299 9 H s
233 4.484060 10 C s 14 -4.171242 1 C s
45 -3.749010 2 C py 198 3.700089 8 N s
68 3.662514 3 C s 136 -3.448977 6 C s
195 3.422687 8 N px 39 -3.338166 2 C s
Vector 167 Occ=0.000000D+00 E= 1.454845D+00
MO Center= -2.6D-01, 2.4D-01, 3.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.088594 2 C px 136 11.452080 6 C s
39 9.046413 2 C s 97 8.895145 4 N s
235 -7.473893 10 C py 70 7.225011 3 C py
68 -7.164248 3 C s 194 6.419580 8 N s
266 -6.114451 11 O s 233 6.023182 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468403D+00
MO Center= -7.8D-01, 4.6D-03, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.936406 3 C s 136 8.661905 6 C s
101 -8.016515 4 N s 39 -6.677737 2 C s
97 -5.416930 4 N s 10 5.362345 1 C s
233 4.705976 10 C s 41 -3.864067 2 C py
195 -3.854196 8 N px 70 -3.648018 3 C py
Vector 169 Occ=0.000000D+00 E= 1.480730D+00
MO Center= -2.7D-01, 3.1D-01, 2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.994760 2 C dyz 26 1.892461 1 C dxz
28 -1.816863 1 C dyz 84 1.665684 3 C dxz
86 1.440848 3 C dyz 43 -1.411324 2 C s
55 1.408662 2 C dxz 113 1.207634 4 N dxz
68 -1.165251 3 C s 14 1.059511 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486031D+00
MO Center= -6.7D-01, 8.2D-01, 3.4D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.781470 1 C s 43 -7.606678 2 C s
10 6.818993 1 C s 39 6.605778 2 C s
136 -6.561214 6 C s 74 5.886906 3 C py
68 -5.733071 3 C s 103 -5.641419 4 N py
70 5.113783 3 C py 119 4.797017 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492263D+00
MO Center= -2.9D-01, 6.3D-02, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.178392 1 C s 68 2.711300 3 C s
14 2.621393 1 C s 233 2.442997 10 C s
39 -2.338588 2 C s 43 -2.286188 2 C s
303 2.186502 14 H s 28 -2.104862 1 C dyz
237 1.731814 10 C s 293 -1.717085 13 H s
Vector 172 Occ=0.000000D+00 E= 1.510998D+00
MO Center= -1.1D+00, 2.1D-01, 8.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.510269 2 C s 68 -13.776623 3 C s
233 -12.732272 10 C s 10 -12.157912 1 C s
195 -5.631655 8 N px 40 5.443556 2 C px
6 4.273167 1 C s 70 4.104322 3 C py
29 4.027298 1 C dzz 198 3.702235 8 N s
Vector 173 Occ=0.000000D+00 E= 1.519157D+00
MO Center= 1.4D-01, 8.1D-02, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.576701 8 N s 233 -7.042545 10 C s
97 -4.802812 4 N s 194 4.532527 8 N s
101 -3.739362 4 N s 14 -3.605453 1 C s
234 -3.072779 10 C px 237 -2.963036 10 C s
10 -2.893988 1 C s 69 2.760783 3 C px
Vector 174 Occ=0.000000D+00 E= 1.524559D+00
MO Center= 1.4D-01, -1.4D-01, -1.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.513287 2 C s 68 -10.985208 3 C s
198 -9.453358 8 N s 97 7.252811 4 N s
101 6.587881 4 N s 194 -5.966537 8 N s
40 5.655488 2 C px 138 -5.344084 6 C py
70 4.937775 3 C py 14 3.641405 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533113D+00
MO Center= 6.4D-01, 3.5D-01, -4.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.728083 6 C s 137 -12.228593 6 C px
165 11.110742 7 O s 97 -9.891390 4 N s
101 -8.504150 4 N s 194 -8.336287 8 N s
68 7.589620 3 C s 195 6.674313 8 N px
99 6.487788 4 N py 132 -5.785597 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565678D+00
MO Center= -1.7D-01, 4.1D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.455132 4 N px 41 8.189525 2 C py
233 8.150125 10 C s 69 7.909740 3 C px
235 6.127582 10 C py 138 -5.431626 6 C py
14 -4.795821 1 C s 140 4.386079 6 C s
40 -4.059571 2 C px 99 -3.782385 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591687D+00
MO Center= -1.1D+00, 6.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.306991 8 N s 98 -6.139890 4 N px
234 -6.057058 10 C px 41 5.459187 2 C py
40 4.570991 2 C px 140 -4.392173 6 C s
195 -4.142603 8 N px 165 -3.945804 7 O s
262 -3.931718 11 O s 64 -3.800714 3 C s
Vector 178 Occ=0.000000D+00 E= 1.619125D+00
MO Center= -4.0D-01, 5.0D-01, 5.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.759332 2 C s 26 -2.769572 1 C dxz
55 -2.729948 2 C dxz 68 -2.681480 3 C s
233 -2.589767 10 C s 235 -2.102264 10 C py
40 1.971145 2 C px 86 -1.919113 3 C dyz
262 -1.700949 11 O s 194 1.416511 8 N s
Vector 179 Occ=0.000000D+00 E= 1.619390D+00
MO Center= -1.2D+00, 1.4D-01, 7.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.848293 10 C s 40 -5.879667 2 C px
39 -5.825884 2 C s 235 5.681063 10 C py
10 -5.500482 1 C s 14 4.970173 1 C s
68 4.887845 3 C s 262 4.669671 11 O s
27 3.174644 1 C dyy 119 3.189912 5 H s
Vector 180 Occ=0.000000D+00 E= 1.636938D+00
MO Center= -1.1D+00, -2.5D-01, 4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.554905 2 C s 233 -16.455427 10 C s
68 -15.682365 3 C s 235 -12.981306 10 C py
40 12.597516 2 C px 262 -11.662324 11 O s
194 10.572265 8 N s 198 7.976411 8 N s
234 -7.263560 10 C px 196 6.577633 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675847D+00
MO Center= -2.9D-01, 3.3D-01, 2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.397302 1 C s 43 -12.405382 2 C s
237 7.493895 10 C s 99 6.478530 4 N py
140 -6.091756 6 C s 137 -5.889407 6 C px
44 4.835918 2 C px 196 -4.074854 8 N py
136 3.976199 6 C s 6 3.767606 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739132D+00
MO Center= 1.1D+00, 3.6D-01, -7.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.238865 6 C s 194 -7.173330 8 N s
137 -6.729495 6 C px 97 -6.435040 4 N s
68 5.963371 3 C s 99 5.534596 4 N py
140 4.898378 6 C s 196 -4.519977 8 N py
14 -4.202889 1 C s 198 -4.163083 8 N s
Vector 183 Occ=0.000000D+00 E= 1.774932D+00
MO Center= 4.8D-01, -7.3D-01, -2.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.739695 2 C s 194 1.355790 8 N s
10 -1.313762 1 C s 249 1.307054 10 C dxz
233 -1.277470 10 C s 154 -1.265851 6 C dyz
278 -1.162334 11 O dxz 183 1.088246 7 O dyz
57 -1.036827 2 C dyz 235 -1.005170 10 C py
Vector 184 Occ=0.000000D+00 E= 1.781873D+00
MO Center= -3.3D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.180346 1 C s 233 -5.858649 10 C s
195 -4.768196 8 N px 39 -4.542170 2 C s
137 4.444917 6 C px 41 -4.138999 2 C py
196 3.862138 8 N py 215 3.710147 9 H s
136 -3.622150 6 C s 194 3.455904 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786614D+00
MO Center= 2.2D-01, -1.2D-01, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.372728 2 C s 233 -7.467528 10 C s
196 6.291354 8 N py 235 -5.567371 10 C py
98 4.818973 4 N px 64 4.184400 3 C s
215 4.101724 9 H s 85 3.664347 3 C dyy
10 -3.580932 1 C s 216 3.514434 9 H s
Vector 186 Occ=0.000000D+00 E= 1.835124D+00
MO Center= 3.5D-01, -1.1D-01, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.676126 10 C px 195 5.906532 8 N px
41 -5.843011 2 C py 138 5.764966 6 C py
14 -5.589656 1 C s 43 5.587544 2 C s
196 4.646807 8 N py 233 -3.866380 10 C s
235 -3.810633 10 C py 69 -3.782471 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851549D+00
MO Center= 3.8D-01, -3.6D-01, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.234769 8 N s 97 -5.555475 4 N s
43 -3.918628 2 C s 14 3.276179 1 C s
233 -3.156901 10 C s 41 -2.594721 2 C py
216 -2.324040 9 H s 200 -2.156239 8 N py
190 -2.103912 8 N s 213 -2.056917 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.927859D+00
MO Center= -6.8D-01, 7.1D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.737783 1 C s 194 6.765458 8 N s
97 -4.959513 4 N s 41 4.650348 2 C py
14 4.554830 1 C s 56 3.858097 2 C dyy
82 -3.733648 3 C dxx 69 3.573710 3 C px
43 -3.303285 2 C s 6 -3.118394 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985618D+00
MO Center= 7.8D-01, -2.5D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.150491 6 C dyz 249 1.931656 10 C dxz
57 -1.729556 2 C dyz 210 1.673335 8 N dxz
113 -1.418836 4 N dxz 84 -1.311844 3 C dxz
183 -1.087177 7 O dyz 212 0.879957 8 N dyz
97 0.814966 4 N s 86 -0.697792 3 C dyz
Vector 190 Occ=0.000000D+00 E= 2.010621D+00
MO Center= 8.0D-01, 6.1D-01, -3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.296291 4 N s 194 9.799002 8 N s
68 -7.903798 3 C s 39 7.187510 2 C s
233 -7.138333 10 C s 136 -5.444421 6 C s
14 4.799978 1 C s 137 4.736772 6 C px
101 -4.195805 4 N s 93 -4.021989 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038474D+00
MO Center= 3.0D-01, 4.3D-01, -8.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.798954 8 N s 14 9.519861 1 C s
43 -8.916191 2 C s 97 -6.430237 4 N s
198 -4.796862 8 N s 237 4.565537 10 C s
85 3.328294 3 C dyy 44 3.267820 2 C px
41 -3.111345 2 C py 138 2.854058 6 C py
Vector 192 Occ=0.000000D+00 E= 2.065957D+00
MO Center= 2.9D-01, -8.2D-02, -9.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 22.175633 8 N s 97 15.004592 4 N s
68 -12.954799 3 C s 136 -9.291860 6 C s
40 9.218962 2 C px 39 9.079193 2 C s
137 6.857120 6 C px 233 -6.005078 10 C s
70 5.969601 3 C py 235 -5.584275 10 C py
Vector 193 Occ=0.000000D+00 E= 2.089368D+00
MO Center= 1.4D+00, -1.1D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.492021 8 N s 97 4.466813 4 N s
68 -4.381434 3 C s 136 -3.064691 6 C s
40 3.041135 2 C px 39 3.008807 2 C s
152 2.283827 6 C dxz 137 2.220006 6 C px
70 2.059738 3 C py 233 -2.043575 10 C s
Vector 194 Occ=0.000000D+00 E= 2.126709D+00
MO Center= -1.7D-01, -1.1D+00, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.083538 8 N s 68 -3.326872 3 C s
97 3.080924 4 N s 251 -2.563960 10 C dyz
39 2.311249 2 C s 136 -2.183744 6 C s
40 1.829872 2 C px 137 1.788981 6 C px
280 -1.742326 11 O dyz 55 1.545411 2 C dxz
Vector 195 Occ=0.000000D+00 E= 2.133178D+00
MO Center= 1.8D-01, 8.4D-01, 2.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.995108 4 N s 198 6.702101 8 N s
97 6.588204 4 N s 233 -6.210907 10 C s
68 5.596180 3 C s 83 5.371579 3 C dxy
313 4.652764 15 H s 118 -3.638829 5 H s
112 3.617932 4 N dxy 85 -3.370585 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285412D+00
MO Center= 9.4D-01, 1.2D-01, -5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.659029 2 C s 118 5.406114 5 H s
136 -5.321023 6 C s 215 5.328175 9 H s
137 4.241629 6 C px 14 -4.064857 1 C s
194 4.024656 8 N s 211 -4.006440 8 N dyy
101 3.914406 4 N s 150 3.821925 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.327950D+00
MO Center= -4.9D-02, -5.6D-01, 5.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.335332 9 H s 248 6.004434 10 C dxy
209 4.172911 8 N dxy 137 4.021249 6 C px
53 -3.694730 2 C dxx 165 -3.624843 7 O s
195 -3.526219 8 N px 56 3.210837 2 C dyy
198 2.705784 8 N s 196 2.601747 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355254D+00
MO Center= 6.2D-01, -6.0D-03, -3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.712137 8 N s 233 -5.051618 10 C s
118 -4.759635 5 H s 190 -4.390461 8 N s
208 -3.862437 8 N dxx 313 3.709866 15 H s
211 -3.548747 8 N dyy 40 3.194935 2 C px
83 3.111148 3 C dxy 215 2.999976 9 H s
Vector 199 Occ=0.000000D+00 E= 2.407595D+00
MO Center= 4.8D-01, 3.7D-01, -2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.021414 3 C s 118 3.815330 5 H s
111 -3.670080 4 N dxx 85 3.494885 3 C dyy
68 -3.333324 3 C s 39 3.097561 2 C s
153 2.943773 6 C dyy 93 -2.917945 4 N s
114 -2.841500 4 N dyy 53 -2.777708 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552377D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.340913 13 H s 303 -2.290677 14 H s
13 -1.478125 1 C pz 17 1.195916 1 C pz
292 -0.940078 13 H s 302 0.931287 14 H s
305 0.922496 14 H s 295 -0.900564 13 H s
9 -0.692340 1 C pz 67 0.614810 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597839D+00
MO Center= 5.1D-01, -5.8D-01, -5.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.947047 2 C s 165 5.776727 7 O s
43 -4.977321 2 C s 14 4.662587 1 C s
262 -3.774297 11 O s 68 -3.285378 3 C s
250 3.142475 10 C dyy 166 -3.011906 7 O px
194 2.996886 8 N s 151 2.872251 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615097D+00
MO Center= 2.8D-01, -7.8D-01, -2.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.546853 11 O s 264 3.788760 11 O py
235 3.678008 10 C py 151 -3.163782 6 C dxy
43 -2.536909 2 C s 248 -2.518582 10 C dxy
229 -2.447320 10 C s 247 -2.452870 10 C dxx
101 2.253813 4 N s 266 2.205426 11 O s
Vector 203 Occ=0.000000D+00 E= 2.638383D+00
MO Center= 7.1D-01, -4.3D-01, -5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.240281 11 O s 165 -6.253956 7 O s
235 5.983555 10 C py 194 -4.117549 8 N s
137 3.874801 6 C px 40 -3.476218 2 C px
39 -3.322019 2 C s 264 3.328228 11 O py
43 -3.181686 2 C s 151 3.045537 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.714002D+00
MO Center= 1.1D+00, -3.6D-01, -4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.320744 7 O s 14 -7.621691 1 C s
43 6.215796 2 C s 262 4.750020 11 O s
166 -4.506316 7 O px 132 -4.394264 6 C s
137 -4.319427 6 C px 194 -3.796278 8 N s
237 -3.580070 10 C s 44 -3.519099 2 C px
Vector 205 Occ=0.000000D+00 E= 2.735403D+00
MO Center= -1.9D-01, 6.7D-02, -4.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.649005 7 O s 194 -1.721770 8 N s
262 1.645977 11 O s 137 -1.380660 6 C px
14 -1.259359 1 C s 132 -1.187963 6 C s
46 -1.138241 2 C pz 166 -1.110969 7 O px
38 -1.002500 2 C pz 26 0.879463 1 C dxz
Vector 206 Occ=0.000000D+00 E= 2.778783D+00
MO Center= -2.3D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.590952 11 O s 194 4.466338 8 N s
283 -4.308439 12 H s 39 -3.615002 2 C s
165 -3.406991 7 O s 97 3.310135 4 N s
12 2.820882 1 C py 137 2.778678 6 C px
233 -2.730995 10 C s 238 2.660854 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832722D+00
MO Center= 1.9D-01, 7.3D-01, -1.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283854 6 C pz 293 -1.238659 13 H s
303 1.182767 14 H s 67 1.171562 3 C pz
13 0.931428 1 C pz 131 0.843840 6 C pz
63 -0.827152 3 C pz 139 0.619200 6 C pz
181 -0.562704 7 O dxz 113 0.525033 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909930D+00
MO Center= -5.0D-01, -5.5D-01, 3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592215 10 C pz 293 1.305388 13 H s
303 -1.284533 14 H s 13 -1.151597 1 C pz
228 -1.035582 10 C pz 236 -0.815103 10 C pz
135 -0.793117 6 C pz 42 0.675956 2 C pz
57 0.621070 2 C dyz 280 -0.592985 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.947816D+00
MO Center= -4.3D-01, 5.2D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.437713 2 C pz 86 0.956558 3 C dyz
34 -0.934213 2 C pz 67 -0.878852 3 C pz
135 -0.821547 6 C pz 63 0.588048 3 C pz
139 0.581380 6 C pz 251 -0.576804 10 C dyz
42 -0.536381 2 C pz 131 0.526986 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965469D+00
MO Center= -7.5D-01, 6.2D-01, 4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.538915 1 C s 43 -4.593632 2 C s
313 -3.805746 15 H s 140 -3.531907 6 C s
97 3.141772 4 N s 165 -2.882122 7 O s
70 2.852956 3 C py 198 -2.863815 8 N s
266 2.842211 11 O s 136 -2.773664 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032673D+00
MO Center= 3.1D-01, 4.0D-02, -9.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.904973 8 N s 215 3.739230 9 H s
118 -3.517054 5 H s 196 3.110800 8 N py
68 -2.874082 3 C s 266 -2.461744 11 O s
99 2.444048 4 N py 97 2.319715 4 N s
101 -2.295402 4 N s 283 -2.233737 12 H s
Vector 212 Occ=0.000000D+00 E= 3.073386D+00
MO Center= -1.4D-01, 8.0D-01, 2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.023198 2 C s 68 -8.764972 3 C s
70 5.330980 3 C py 40 5.099328 2 C px
101 4.703422 4 N s 262 -4.627553 11 O s
97 4.549389 4 N s 14 -4.334937 1 C s
99 -4.344684 4 N py 233 -4.101741 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108771D+00
MO Center= -6.7D-01, -2.5D-01, 4.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.346460 12 H s 198 3.008641 8 N s
215 2.983463 9 H s 196 2.942241 8 N py
6 -2.877549 1 C s 10 -2.789464 1 C s
165 2.715576 7 O s 303 2.557154 14 H s
293 2.427541 13 H s 68 2.198486 3 C s
Vector 214 Occ=0.000000D+00 E= 3.132213D+00
MO Center= -1.5D+00, 1.2D-01, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.492089 13 H s 303 -1.491950 14 H s
13 -1.030545 1 C pz 28 1.015534 1 C dyz
22 -0.725241 1 C dyz 80 0.725326 3 C dyz
243 -0.722079 10 C dxz 9 -0.581435 1 C pz
51 -0.547131 2 C dyz 39 -0.499039 2 C s
Vector 215 Occ=0.000000D+00 E= 3.171133D+00
MO Center= -1.3D+00, 3.8D-01, 9.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.639579 13 H s 26 1.411612 1 C dxz
13 -1.022381 1 C pz 303 -1.003099 14 H s
39 0.923333 2 C s 20 -0.890148 1 C dxz
28 0.869103 1 C dyz 80 -0.833937 3 C dyz
9 -0.692593 1 C pz 17 0.602710 1 C pz
Vector 216 Occ=0.000000D+00 E= 3.194460D+00
MO Center= 1.7D-01, 1.8D-01, -6.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.473618 7 O s 68 5.143457 3 C s
97 -4.068315 4 N s 233 3.939003 10 C s
101 -2.910465 4 N s 64 -2.785841 3 C s
40 -2.724268 2 C px 14 2.708278 1 C s
99 2.505735 4 N py 82 -2.438261 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199275D+00
MO Center= -1.3D+00, 2.9D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.599314 1 C s 68 2.289315 3 C s
64 -2.221947 3 C s 165 -2.092763 7 O s
10 2.037567 1 C s 262 1.955641 11 O s
43 -1.887426 2 C s 85 -1.841865 3 C dyy
233 1.633619 10 C s 6 -1.615488 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229222D+00
MO Center= -1.8D-01, 2.8D-01, 2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.492865 7 O s 43 1.321942 2 C s
39 1.181712 2 C s 68 -1.018757 3 C s
137 -0.982097 6 C px 148 -0.973429 6 C dyz
194 -0.843641 8 N s 78 0.812790 3 C dxz
70 0.770708 3 C py 10 -0.737646 1 C s
Vector 219 Occ=0.000000D+00 E= 3.238087D+00
MO Center= 1.0D+00, 2.7D-01, -6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.615687 7 O s 43 4.511990 2 C s
137 -3.886939 6 C px 68 -3.317019 3 C s
194 -3.222198 8 N s 140 -2.570472 6 C s
39 2.503577 2 C s 238 2.505680 10 C px
179 -2.219975 7 O dxx 182 -2.107469 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.255118D+00
MO Center= -8.5D-01, -1.7D-01, 5.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.007106 11 O s 43 -3.654955 2 C s
14 3.362806 1 C s 68 2.907968 3 C s
136 2.627656 6 C s 194 -2.504450 8 N s
235 2.494915 10 C py 196 -2.280807 8 N py
266 -2.084282 11 O s 41 -2.028882 2 C py
Vector 221 Occ=0.000000D+00 E= 3.291152D+00
MO Center= 8.4D-01, 3.2D-01, -5.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.461679 6 C dyz 154 -1.240404 6 C dyz
262 0.709294 11 O s 165 -0.683888 7 O s
51 -0.589308 2 C dyz 146 -0.590688 6 C dxz
84 -0.500776 3 C dxz 78 0.494947 3 C dxz
43 -0.478252 2 C s 233 -0.453502 10 C s
Vector 222 Occ=0.000000D+00 E= 3.312002D+00
MO Center= -3.4D-01, 4.0D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.976606 11 O s 68 -4.118421 3 C s
43 3.837289 2 C s 14 -3.341972 1 C s
101 3.003005 4 N s 40 2.470965 2 C px
233 -2.346525 10 C s 10 2.201775 1 C s
266 -2.040852 11 O s 70 1.791847 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324330D+00
MO Center= -4.6D-01, 7.9D-01, 4.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.406359 2 C s 313 -3.518602 15 H s
136 -3.364360 6 C s 97 3.256638 4 N s
233 -2.585098 10 C s 85 2.524536 3 C dyy
53 -2.442143 2 C dxx 69 -2.196601 3 C px
165 2.202321 7 O s 10 -2.140496 1 C s
Vector 224 Occ=0.000000D+00 E= 3.341018D+00
MO Center= -1.4D+00, -2.9D-01, 8.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.634203 11 O s 40 -7.006036 2 C px
39 -5.543171 2 C s 235 5.412911 10 C py
10 -5.303308 1 C s 165 -3.961092 7 O s
14 -2.821766 1 C s 293 2.437991 13 H s
303 2.378445 14 H s 194 -2.283103 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364413D+00
MO Center= 6.6D-01, 4.7D-01, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.530683 6 C dxz 152 -1.058483 6 C dxz
78 0.874074 3 C dxz 262 0.743659 11 O s
39 -0.511575 2 C s 235 0.448623 10 C py
9 -0.444271 1 C pz 84 -0.438262 3 C dxz
49 0.430997 2 C dxz 57 0.412784 2 C dyz
Vector 226 Occ=0.000000D+00 E= 3.375438D+00
MO Center= -6.0D-01, -2.8D-01, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.597353 10 C dyz 251 -1.058870 10 C dyz
84 0.771995 3 C dxz 78 -0.732180 3 C dxz
26 0.477413 1 C dxz 28 -0.399495 1 C dyz
80 0.385912 3 C dyz 146 0.379881 6 C dxz
46 -0.364817 2 C pz 100 -0.350667 4 N pz
Vector 227 Occ=0.000000D+00 E= 3.404420D+00
MO Center= -3.8D-01, -2.5D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.681183 10 C dxz 243 1.564239 10 C dxz
80 0.909359 3 C dyz 42 -0.900220 2 C pz
68 -0.886627 3 C s 154 0.641034 6 C dyz
97 0.627467 4 N s 40 0.617711 2 C px
86 -0.567123 3 C dyz 197 0.563114 8 N pz
Vector 228 Occ=0.000000D+00 E= 3.430195D+00
MO Center= -9.6D-01, 5.7D-01, 7.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.542974 4 N px 39 3.929192 2 C s
69 3.317857 3 C px 97 -3.145333 4 N s
234 -2.346099 10 C px 138 -2.253449 6 C py
195 -2.172711 8 N px 233 -1.909039 10 C s
313 -1.848505 15 H s 64 1.731466 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434391D+00
MO Center= 5.1D-02, -4.2D-01, -5.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.874869 10 C s 10 -6.238497 1 C s
40 -6.137067 2 C px 235 4.908985 10 C py
41 4.427995 2 C py 69 3.776761 3 C px
43 3.533418 2 C s 14 -3.327338 1 C s
237 -2.602081 10 C s 39 -2.491130 2 C s
Vector 230 Occ=0.000000D+00 E= 3.473919D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.913092 3 C s 10 -7.685065 1 C s
40 -6.002224 2 C px 43 5.919314 2 C s
14 -4.966374 1 C s 41 -4.140285 2 C py
11 -3.843464 1 C px 70 -3.504699 3 C py
44 -3.231032 2 C px 237 -3.047429 10 C s
Vector 231 Occ=0.000000D+00 E= 3.494018D+00
MO Center= -1.9D+00, 6.1D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.649481 1 C dxz 9 -1.369473 1 C pz
68 1.027174 3 C s 42 -0.949021 2 C pz
22 0.914451 1 C dyz 20 -0.873840 1 C dxz
303 -0.843187 14 H s 28 -0.678660 1 C dyz
41 -0.640594 2 C py 43 0.632844 2 C s
Vector 232 Occ=0.000000D+00 E= 3.558313D+00
MO Center= -4.7D-02, 7.8D-02, 5.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.123676 2 C px 97 4.114047 4 N s
39 3.815556 2 C s 43 3.609903 2 C s
70 3.156103 3 C py 198 -3.085286 8 N s
10 2.842198 1 C s 138 -2.618960 6 C py
14 -2.469503 1 C s 262 -2.401792 11 O s
Vector 233 Occ=0.000000D+00 E= 3.559771D+00
MO Center= -1.9D+00, 3.5D-01, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.553532 13 H s 13 2.447451 1 C pz
9 2.354305 1 C pz 303 2.301672 14 H s
28 -2.289625 1 C dyz 55 1.446736 2 C dxz
5 -0.909332 1 C pz 84 -0.814717 3 C dxz
301 0.732334 13 H pz 78 0.726302 3 C dxz
Vector 234 Occ=0.000000D+00 E= 3.564545D+00
MO Center= 8.9D-02, 6.7D-01, 5.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.352672 6 C s 233 3.341428 10 C s
68 2.726208 3 C s 138 2.358851 6 C py
101 -2.086520 4 N s 151 -2.024504 6 C dxy
99 1.921001 4 N py 194 1.774725 8 N s
10 -1.746869 1 C s 165 -1.648720 7 O s
Vector 235 Occ=0.000000D+00 E= 3.592613D+00
MO Center= -1.6D-01, 5.7D-02, 7.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.681006 10 C s 235 6.705647 10 C py
41 6.320208 2 C py 262 5.235995 11 O s
40 -4.790833 2 C px 10 -3.760289 1 C s
136 3.597150 6 C s 43 -3.501612 2 C s
196 -3.434400 8 N py 165 -3.286692 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615101D+00
MO Center= -1.2D+00, 2.3D-01, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.304666 14 H s 293 -2.018203 13 H s
9 1.998672 1 C pz 28 -1.569018 1 C dyz
55 -1.494393 2 C dxz 26 -1.464201 1 C dxz
49 1.366802 2 C dxz 13 1.299341 1 C pz
311 0.811377 14 H pz 5 -0.758797 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.621848D+00
MO Center= -1.3D+00, 1.2D-02, 9.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.852172 1 C s 43 -5.497271 2 C s
10 4.764047 1 C s 39 -3.765949 2 C s
194 3.597412 8 N s 11 2.790956 1 C px
40 2.753139 2 C px 234 -2.699755 10 C px
237 2.622519 10 C s 262 -2.585268 11 O s
Vector 238 Occ=0.000000D+00 E= 3.635972D+00
MO Center= 2.4D-01, 8.3D-01, -5.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.508277 2 C dyz 28 -1.165056 1 C dyz
233 1.106957 10 C s 51 -1.076855 2 C dyz
235 0.998120 10 C py 262 0.835532 11 O s
41 0.819497 2 C py 303 0.753869 14 H s
84 0.692809 3 C dxz 198 -0.692810 8 N s
Vector 239 Occ=0.000000D+00 E= 3.675754D+00
MO Center= -1.1D-01, 2.3D-01, 9.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.847106 2 C s 68 -5.798758 3 C s
233 5.775787 10 C s 39 5.203464 2 C s
136 -4.198939 6 C s 14 -4.033027 1 C s
41 3.788191 2 C py 195 3.187653 8 N px
70 3.155631 3 C py 194 3.006623 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697814D+00
MO Center= -1.1D-01, -3.1D-02, 9.8D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.838221 2 C dyz 28 -1.298384 1 C dyz
51 -1.144464 2 C dyz 84 0.861513 3 C dxz
293 -0.697142 13 H s 251 0.679050 10 C dyz
86 0.640148 3 C dyz 249 -0.631570 10 C dxz
193 -0.615199 8 N pz 13 0.595549 1 C pz
Vector 241 Occ=0.000000D+00 E= 3.710287D+00
MO Center= -1.7D-03, 2.3D-01, 6.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.911317 6 C s 97 -5.580144 4 N s
99 4.639947 4 N py 101 -3.693316 4 N s
137 -3.598730 6 C px 262 -3.432987 11 O s
313 3.050113 15 H s 68 2.986824 3 C s
64 -2.536953 3 C s 118 -2.469012 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752115D+00
MO Center= 2.2D-01, 3.4D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.680083 6 C s 196 -3.936093 8 N py
97 -3.909079 4 N s 198 -3.509778 8 N s
137 -3.055588 6 C px 215 -2.968466 9 H s
194 -2.707459 8 N s 248 2.582040 10 C dxy
283 -1.992277 12 H s 165 1.917029 7 O s
Vector 243 Occ=0.000000D+00 E= 3.769936D+00
MO Center= -1.1D+00, 5.6D-01, 9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.479045 2 C s 165 4.658158 7 O s
40 4.260788 2 C px 14 -3.864230 1 C s
39 3.522665 2 C s 194 -3.277102 8 N s
137 -3.157715 6 C px 313 -3.117113 15 H s
98 2.858713 4 N px 70 2.612485 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801157D+00
MO Center= -2.4D+00, 2.8D-01, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.874287 2 C dxz 288 0.720018 12 H pz
26 0.566471 1 C dxz 307 0.547482 14 H py
165 -0.516017 7 O s 297 -0.512502 13 H py
194 0.505162 8 N s 291 -0.499392 12 H pz
310 -0.474451 14 H py 137 0.450284 6 C px
Vector 245 Occ=0.000000D+00 E= 3.809675D+00
MO Center= -4.8D-01, 4.3D-01, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.214604 2 C s 68 -6.926903 3 C s
233 -4.505642 10 C s 195 -3.570019 8 N px
40 3.137568 2 C px 235 -2.911363 10 C py
194 2.780687 8 N s 70 2.675701 3 C py
97 2.350391 4 N s 101 2.205954 4 N s
Vector 246 Occ=0.000000D+00 E= 3.811714D+00
MO Center= -4.9D-01, 2.6D-01, 3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.789171 2 C dxz 39 -1.558918 2 C s
68 1.221618 3 C s 26 1.024728 1 C dxz
49 -0.899414 2 C dxz 86 0.883378 3 C dyz
251 -0.820050 10 C dyz 96 0.623011 4 N pz
193 0.579258 8 N pz 195 0.557806 8 N px
Vector 247 Occ=0.000000D+00 E= 3.841263D+00
MO Center= -8.7D-01, 8.9D-03, 6.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.749200 10 C s 198 -3.799778 8 N s
54 -3.765933 2 C dxy 194 -3.438571 8 N s
234 3.430207 10 C px 41 -3.318421 2 C py
40 -3.137361 2 C px 64 3.132007 3 C s
195 2.790463 8 N px 39 -2.720784 2 C s
Vector 248 Occ=0.000000D+00 E= 3.908195D+00
MO Center= 2.3D-01, -2.6D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.884700 8 N s 97 7.324687 4 N s
40 7.050891 2 C px 233 -6.928759 10 C s
235 -6.685314 10 C py 39 6.304764 2 C s
262 -5.649879 11 O s 10 5.449689 1 C s
137 5.427729 6 C px 14 5.043356 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925757D+00
MO Center= -1.5D+00, 1.3D+00, 9.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.908127 15 H pz 321 -0.777833 15 H pz
80 -0.664624 3 C dyz 86 0.621793 3 C dyz
26 0.569363 1 C dxz 9 -0.439497 1 C pz
306 -0.437879 14 H px 296 0.432103 13 H px
165 0.408677 7 O s 20 -0.403320 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942430D+00
MO Center= -7.3D-01, 2.2D-01, 8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.622604 6 C s 68 3.405913 3 C s
101 -2.707724 4 N s 165 -2.590681 7 O s
82 -2.394399 3 C dxx 56 2.364515 2 C dyy
234 2.289684 10 C px 153 -2.140805 6 C dyy
43 2.027893 2 C s 53 -1.938215 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.965939D+00
MO Center= -3.9D-01, 1.3D-01, -3.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.134430 2 C s 233 -3.714474 10 C s
68 -3.376742 3 C s 97 3.357397 4 N s
198 3.052427 8 N s 136 -2.964850 6 C s
194 2.388332 8 N s 98 -2.216907 4 N px
140 -1.913983 6 C s 196 1.726279 8 N py
Vector 252 Occ=0.000000D+00 E= 3.980305D+00
MO Center= -1.0D+00, 5.1D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -1.586572 10 C s 39 1.449280 2 C s
198 1.062747 8 N s 194 0.942665 8 N s
97 0.912028 4 N s 136 -0.909798 6 C s
68 -0.885121 3 C s 55 -0.695331 2 C dxz
196 0.618455 8 N py 86 -0.613991 3 C dyz
Vector 253 Occ=0.000000D+00 E= 4.000158D+00
MO Center= -3.1D-01, 5.2D-01, -1.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.453988 2 C s 233 -1.319428 10 C s
14 -0.943310 1 C s 57 0.866434 2 C dyz
86 0.818497 3 C dyz 100 0.792719 4 N pz
43 0.714742 2 C s 28 -0.698639 1 C dyz
96 -0.676507 4 N pz 193 0.674435 8 N pz
Vector 254 Occ=0.000000D+00 E= 4.008335D+00
MO Center= -1.4D+00, 4.1D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.491065 2 C s 14 -2.133382 1 C s
136 1.852412 6 C s 40 1.628006 2 C px
11 1.548536 1 C px 53 -1.511988 2 C dxx
198 -1.306942 8 N s 7 1.288138 1 C px
233 -1.290399 10 C s 215 -1.144661 9 H s
Vector 255 Occ=0.000000D+00 E= 4.026949D+00
MO Center= -2.2D-01, 7.3D-01, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.070502 10 C s 39 2.848664 2 C s
83 2.830536 3 C dxy 248 -2.663626 10 C dxy
53 2.613912 2 C dxx 56 -2.388022 2 C dyy
6 -2.135668 1 C s 313 2.066144 15 H s
101 1.855800 4 N s 165 1.861943 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066974D+00
MO Center= 6.5D-01, 1.5D-01, -3.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.159794 8 N pz 100 1.102591 4 N pz
193 -0.831461 8 N pz 68 0.808507 3 C s
136 0.794316 6 C s 194 -0.797819 8 N s
233 0.767222 10 C s 96 -0.738079 4 N pz
97 -0.710730 4 N s 139 -0.704745 6 C pz
Vector 257 Occ=0.000000D+00 E= 4.097326D+00
MO Center= -2.2D-01, -8.1D-02, 2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.013685 2 C s 14 3.789780 1 C s
68 -3.219284 3 C s 195 3.073639 8 N px
39 2.925448 2 C s 83 2.441655 3 C dxy
313 2.179472 15 H s 237 2.045882 10 C s
138 1.960325 6 C py 142 1.803194 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109940D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.002379 1 C pz 28 0.960952 1 C dyz
288 0.903785 12 H pz 291 -0.907492 12 H pz
9 -0.599315 1 C pz 22 -0.593551 1 C dyz
42 -0.587847 2 C pz 26 -0.526251 1 C dxz
20 0.523130 1 C dxz 100 -0.461073 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136902D+00
MO Center= -2.5D-01, 1.2D-01, 2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.585130 15 H s 233 3.435062 10 C s
85 -2.909852 3 C dyy 64 -2.364804 3 C s
119 1.988494 5 H s 200 -1.827425 8 N py
196 -1.711980 8 N py 103 -1.686497 4 N py
101 -1.656912 4 N s 216 -1.646441 9 H s
Vector 260 Occ=0.000000D+00 E= 4.174781D+00
MO Center= -1.9D+00, 3.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.834676 2 C py 39 3.177556 2 C s
68 -3.051806 3 C s 70 2.960300 3 C py
54 2.322321 2 C dxy 56 -1.783054 2 C dyy
229 1.652952 10 C s 313 -1.599512 15 H s
69 1.495726 3 C px 262 -1.483588 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182957D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.208383 1 C s 68 -2.247126 3 C s
43 -2.097935 2 C s 10 1.963297 1 C s
41 1.850551 2 C py 82 -1.590744 3 C dxx
97 1.594227 4 N s 194 1.592446 8 N s
12 -1.507238 1 C py 140 -1.514713 6 C s
Vector 262 Occ=0.000000D+00 E= 4.224872D+00
MO Center= -3.8D-02, 4.2D-02, 5.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.634551 2 C s 233 -6.346915 10 C s
194 6.056230 8 N s 68 -5.555753 3 C s
97 5.103177 4 N s 40 3.401091 2 C px
70 2.893990 3 C py 136 -2.863104 6 C s
150 -2.830441 6 C dxx 248 -2.455726 10 C dxy
Vector 263 Occ=0.000000D+00 E= 4.267618D+00
MO Center= -1.3D-01, 1.7D+00, 2.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.519864 2 C s 69 5.415177 3 C px
41 4.986838 2 C py 68 -4.108505 3 C s
97 -3.083830 4 N s 98 3.037523 4 N px
70 2.456593 3 C py 10 -2.155671 1 C s
102 2.064142 4 N px 233 1.930506 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356139D+00
MO Center= -2.0D+00, -5.6D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.984598 3 C s 233 -4.573648 10 C s
14 4.063204 1 C s 43 -3.263359 2 C s
10 3.166432 1 C s 54 2.773321 2 C dxy
97 -2.764354 4 N s 41 -2.607774 2 C py
83 2.125156 3 C dxy 237 2.102466 10 C s
Vector 265 Occ=0.000000D+00 E= 4.373180D+00
MO Center= 2.6D-01, 2.9D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.946239 2 C s 14 -4.717166 1 C s
39 -3.983610 2 C s 35 3.100073 2 C s
68 2.786755 3 C s 136 -2.734880 6 C s
196 2.682015 8 N py 194 2.641047 8 N s
137 2.477197 6 C px 53 2.341493 2 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428542D+00
MO Center= -1.8D-01, 9.6D-02, 1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.539325 10 C dxy 53 -4.113326 2 C dxx
56 3.701708 2 C dyy 83 -3.683695 3 C dxy
140 -3.522344 6 C s 10 -3.231149 1 C s
98 -3.082067 4 N px 6 2.742876 1 C s
39 -2.636747 2 C s 14 2.537390 1 C s
Vector 267 Occ=0.000000D+00 E= 4.638698D+00
MO Center= -7.1D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.618890 3 C s 97 -4.895378 4 N s
40 -4.096937 2 C px 313 -3.568413 15 H s
10 -3.345660 1 C s 83 -3.245839 3 C dxy
262 3.151936 11 O s 39 -3.026155 2 C s
235 2.841713 10 C py 85 2.405536 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.766679D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.453396 3 C s 53 -3.908865 2 C dxx
10 -3.699816 1 C s 313 -3.696308 15 H s
97 -3.282943 4 N s 85 3.124894 3 C dyy
83 -3.066594 3 C dxy 6 3.049795 1 C s
194 -2.736488 8 N s 7 2.214283 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933849D+00
MO Center= 9.4D-01, 4.6D-01, -4.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.308094 4 N dxz 204 1.135991 8 N dxz
113 -1.050422 4 N dxz 210 -0.878278 8 N dxz
109 -0.787197 4 N dyz 115 0.613997 4 N dyz
206 0.589479 8 N dyz 212 -0.459971 8 N dyz
84 -0.380764 3 C dxz 139 0.305586 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.963897D+00
MO Center= 1.1D+00, 2.0D-01, -6.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.852175 6 C s 97 -3.774166 4 N s
194 -2.568090 8 N s 43 -1.832081 2 C s
39 -1.641980 2 C s 132 -1.645481 6 C s
192 1.418597 8 N py 165 -1.328776 7 O s
95 -1.282284 4 N py 112 -1.223733 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985992D+00
MO Center= 7.7D-01, -6.4D-01, -4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.531124 8 N dyz 212 -1.221119 8 N dyz
109 0.661186 4 N dyz 204 -0.604288 8 N dxz
251 0.580457 10 C dyz 265 0.529340 11 O pz
261 -0.517952 11 O pz 210 0.484442 8 N dxz
115 -0.447704 4 N dyz 257 0.427706 11 O pz
Vector 272 Occ=0.000000D+00 E= 4.994315D+00
MO Center= 1.1D+00, 8.1D-01, -6.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.470420 4 N dyz 115 -1.262553 4 N dyz
164 0.776045 7 O pz 168 -0.707833 7 O pz
152 0.658283 6 C dxz 160 -0.640478 7 O pz
107 0.597663 4 N dxz 86 0.514709 3 C dyz
113 -0.491123 4 N dxz 261 0.362362 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045332D+00
MO Center= -1.0D+00, 1.3D+00, 8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.706594 8 N s 40 2.676873 2 C px
233 -2.286278 10 C s 66 2.173434 3 C py
97 2.150290 4 N s 37 1.669637 2 C py
64 -1.605241 3 C s 137 1.563993 6 C px
198 1.565837 8 N s 136 -1.471908 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056716D+00
MO Center= -1.9D+00, -1.2D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.232267 1 C pz 22 -1.037998 1 C dyz
20 -0.822112 1 C dxz 303 0.792848 14 H s
293 -0.770757 13 H s 204 -0.689667 8 N dxz
298 0.624005 13 H pz 308 0.617262 14 H pz
210 0.612307 8 N dxz 113 -0.587118 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073956D+00
MO Center= 3.4D-01, -5.7D-01, -3.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.980889 11 O pz 107 0.847628 4 N dxz
113 -0.817179 4 N dxz 257 -0.784300 11 O pz
164 -0.766659 7 O pz 210 0.721329 8 N dxz
204 -0.714835 8 N dxz 240 -0.685280 10 C pz
265 -0.675476 11 O pz 160 0.613979 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089437D+00
MO Center= 2.0D+00, 3.2D-01, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.024050 4 N s 194 -2.492041 8 N s
138 -2.329417 6 C py 163 -1.228452 7 O py
198 -1.188272 8 N s 167 1.156424 7 O py
43 1.098109 2 C s 103 -1.044345 4 N py
64 -0.989016 3 C s 74 0.971142 3 C py
Vector 277 Occ=0.000000D+00 E= 5.095052D+00
MO Center= 5.5D-01, -4.2D-01, -4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.147688 8 N dxz 210 -1.132101 8 N dxz
154 -0.716826 6 C dyz 115 -0.690850 4 N dyz
261 0.680901 11 O pz 109 0.675637 4 N dyz
164 -0.626225 7 O pz 249 -0.616549 10 C dxz
113 0.596900 4 N dxz 107 -0.565561 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.124205D+00
MO Center= 7.6D-01, -3.2D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.101095 8 N dyz 206 1.048377 8 N dyz
152 -0.784535 6 C dxz 261 0.785046 11 O pz
164 0.771696 7 O pz 113 0.754864 4 N dxz
107 -0.749194 4 N dxz 115 0.724560 4 N dyz
109 -0.646249 4 N dyz 55 -0.636393 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164289D+00
MO Center= -1.5D+00, -3.0D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.911449 8 N s 43 3.220658 2 C s
233 -2.859715 10 C s 14 -2.422373 1 C s
54 2.240870 2 C dxy 44 -2.012236 2 C px
237 -1.777567 10 C s 39 -1.551803 2 C s
234 -1.457999 10 C px 8 1.346601 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217578D+00
MO Center= -1.2D+00, -3.9D-01, 8.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.871318 8 N s 56 2.144741 2 C dyy
248 1.623043 10 C dxy 53 -1.492412 2 C dxx
234 -1.488634 10 C px 209 1.295927 8 N dxy
39 -1.157818 2 C s 41 1.154272 2 C py
54 -1.159106 2 C dxy 82 -1.158695 3 C dxx
Vector 281 Occ=0.000000D+00 E= 5.350933D+00
MO Center= 4.1D-01, 5.4D-01, -1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.017060 4 N s 68 2.770915 3 C s
14 2.363988 1 C s 54 2.208390 2 C dxy
112 2.055479 4 N dxy 209 1.865791 8 N dxy
140 -1.732372 6 C s 43 -1.649846 2 C s
230 -1.419876 10 C px 138 1.380454 6 C py
Vector 282 Occ=0.000000D+00 E= 5.383821D+00
MO Center= 6.0D-01, 3.3D-01, -2.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.889704 1 C s 68 -2.829166 3 C s
112 2.610729 4 N dxy 40 2.437307 2 C px
136 -2.269764 6 C s 39 2.135009 2 C s
83 1.970592 3 C dxy 194 1.771760 8 N s
43 -1.642436 2 C s 140 -1.624150 6 C s
Vector 283 Occ=0.000000D+00 E= 5.447672D+00
MO Center= 6.3D-01, 5.1D-01, -2.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.093830 4 N s 14 -3.445100 1 C s
233 -3.420242 10 C s 43 2.914265 2 C s
40 2.094591 2 C px 85 -1.900730 3 C dyy
65 1.854542 3 C px 94 1.663949 4 N px
140 1.594522 6 C s 313 1.541037 15 H s
Vector 284 Occ=0.000000D+00 E= 5.507642D+00
MO Center= 8.8D-01, 4.1D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.858374 3 C s 111 2.123720 4 N dxx
140 -2.023521 6 C s 82 -1.925038 3 C dxx
64 -1.807003 3 C s 209 -1.584212 8 N dxy
14 1.565545 1 C s 112 -1.545590 4 N dxy
119 -1.513031 5 H s 39 -1.452573 2 C s
Vector 285 Occ=0.000000D+00 E= 5.547441D+00
MO Center= 9.9D-01, -2.2D-01, -5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.459751 4 N s 194 3.345207 8 N s
233 3.083842 10 C s 153 -2.741780 6 C dyy
14 2.578162 1 C s 43 -2.490684 2 C s
229 -2.184268 10 C s 64 -2.151289 3 C s
132 -2.033214 6 C s 208 1.989536 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608605D+00
MO Center= 5.9D-01, -1.3D-01, -3.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.013898 4 N s 198 3.784771 8 N s
101 -2.991781 4 N s 215 2.390902 9 H s
194 -2.244274 8 N s 234 -2.149542 10 C px
118 -2.085822 5 H s 54 1.973880 2 C dxy
41 1.880149 2 C py 85 -1.833337 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758464D+00
MO Center= 8.0D-01, -1.1D-02, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.503537 6 C dxy 41 3.172662 2 C py
68 -3.027385 3 C s 138 -2.842883 6 C py
234 -2.568004 10 C px 101 2.550858 4 N s
195 -2.292367 8 N px 209 -2.182290 8 N dxy
233 2.190150 10 C s 248 -2.097485 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911559D+00
MO Center= 1.1D+00, 2.9D-01, -6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.781427 4 N s 151 1.823695 6 C dxy
83 1.680637 3 C dxy 119 -1.428878 5 H s
138 -1.422656 6 C py 216 1.409912 9 H s
112 1.357176 4 N dxy 194 -1.339682 8 N s
209 1.284857 8 N dxy 118 -1.246078 5 H s
Vector 289 Occ=0.000000D+00 E= 6.034729D+00
MO Center= 9.1D-01, 1.8D-01, -4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.054537 8 N dxy 83 2.927260 3 C dxy
248 -2.757100 10 C dxy 112 2.711833 4 N dxy
150 -1.991550 6 C dxx 53 1.872388 2 C dxx
153 1.825216 6 C dyy 313 1.757037 15 H s
56 -1.642910 2 C dyy 165 1.636459 7 O s
Vector 290 Occ=0.000000D+00 E= 6.386862D+00
MO Center= 1.4D-01, -1.2D+00, -2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.184234 8 N s 248 -2.820188 10 C dxy
39 2.734903 2 C s 40 2.532266 2 C px
150 -2.522236 6 C dxx 97 2.439938 4 N s
250 -2.430756 10 C dyy 231 2.040799 10 C py
260 1.906390 11 O py 68 -1.845806 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454065D+00
MO Center= 1.5D+00, -3.0D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.821650 6 C px 150 2.534861 6 C dxx
97 -2.343889 4 N s 162 2.116440 7 O px
231 1.694945 10 C py 179 -1.590024 7 O dxx
132 1.487804 6 C s 43 1.394762 2 C s
166 1.225927 7 O px 260 1.195236 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820129D+00
MO Center= 9.7D-01, -8.7D-01, -8.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.401795 7 O dyz 272 -1.250914 11 O dxz
183 -0.740513 7 O dyz 278 0.658496 11 O dxz
274 0.547052 11 O dyz 154 0.392714 6 C dyz
249 -0.343385 10 C dxz 280 -0.288647 11 O dyz
57 0.208715 2 C dyz 197 0.205591 8 N pz
Vector 293 Occ=0.000000D+00 E= 6.838284D+00
MO Center= 8.8D-01, -9.2D-01, -7.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.368430 7 O dyz 272 1.243303 11 O dxz
183 -0.742323 7 O dyz 278 -0.674788 11 O dxz
274 -0.634990 11 O dyz 154 0.473433 6 C dyz
249 0.432380 10 C dxz 57 -0.351247 2 C dyz
210 0.339729 8 N dxz 280 0.340248 11 O dyz
Vector 294 Occ=0.000000D+00 E= 6.899916D+00
MO Center= 1.3D+00, -6.2D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.661607 2 C s 68 -1.020405 3 C s
10 -1.006334 1 C s 150 -0.950245 6 C dxx
165 0.832534 7 O s 176 0.792333 7 O dyy
153 0.771919 6 C dyy 235 -0.735443 10 C py
178 -0.728017 7 O dzz 140 -0.716332 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935464D+00
MO Center= 4.7D-01, -1.2D+00, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.756868 10 C dxy 10 -1.340830 1 C s
43 1.305053 2 C s 209 1.282744 8 N dxy
14 -1.223279 1 C s 56 1.172083 2 C dyy
150 1.087521 6 C dxx 233 1.071366 10 C s
165 -0.984098 7 O s 153 -0.973411 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049116D+00
MO Center= 1.5D+00, -5.5D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.600533 7 O dxz 181 -1.162262 7 O dxz
274 1.060514 11 O dyz 280 -0.768991 11 O dyz
152 -0.690443 6 C dxz 272 0.568255 11 O dxz
251 -0.473292 10 C dyz 278 -0.407741 11 O dxz
168 0.401733 7 O pz 265 -0.300722 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067302D+00
MO Center= 3.6D-01, -1.2D+00, -4.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.483473 11 O dyz 175 -1.190423 7 O dxz
280 -1.095566 11 O dyz 181 0.881338 7 O dxz
251 -0.733896 10 C dyz 272 0.650333 11 O dxz
152 0.627515 6 C dxz 278 -0.484033 11 O dxz
55 0.445444 2 C dxz 265 -0.428823 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319809D+00
MO Center= 1.3D+00, -6.6D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.125538 7 O s 151 1.989053 6 C dxy
262 1.767358 11 O s 194 1.611541 8 N s
250 -1.598068 10 C dyy 14 -1.417598 1 C s
174 -1.379424 7 O dxy 180 1.363836 7 O dxy
68 -1.179418 3 C s 271 -1.140998 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.330170D+00
MO Center= 1.7D+00, -4.0D-01, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.965437 11 O s 165 2.532746 7 O s
151 -2.324175 6 C dxy 97 1.721067 4 N s
250 -1.631031 10 C dyy 174 1.393304 7 O dxy
180 -1.388792 7 O dxy 166 -1.303790 7 O px
150 -1.276896 6 C dxx 153 -1.282827 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340286D+00
MO Center= -4.6D-01, -1.8D+00, 2.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.857891 11 O s 247 -2.066601 10 C dxx
39 1.903922 2 C s 248 -1.673713 10 C dxy
264 1.583296 11 O py 10 -1.550710 1 C s
43 -1.204469 2 C s 235 1.151713 10 C py
97 1.113775 4 N s 151 1.076038 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378439D+00
MO Center= 1.1D+00, -7.5D-01, -9.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.968852 7 O s 262 -5.706859 11 O s
39 4.771598 2 C s 235 -3.623014 10 C py
137 -2.800302 6 C px 166 -2.637783 7 O px
150 -2.514671 6 C dxx 250 2.239646 10 C dyy
68 -2.079701 3 C s 264 -2.074368 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653231D+00
MO Center= -8.4D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.067311 3 C s 35 4.996206 2 C s
14 4.658851 1 C s 43 -4.513526 2 C s
64 4.262604 3 C s 39 3.846736 2 C s
237 2.354230 10 C s 52 -2.248608 2 C dzz
47 -2.233686 2 C dxx 50 -2.223336 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824275D+00
MO Center= 9.0D-01, -3.1D-02, -5.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.149895 6 C s 132 4.544077 6 C s
233 -3.577351 10 C s 229 -3.233476 10 C s
68 2.694226 3 C s 150 -2.640689 6 C dxx
144 -2.532381 6 C dxx 149 -2.509400 6 C dzz
147 -2.480560 6 C dyy 155 -2.332449 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826371D+00
MO Center= -2.6D+00, 2.2D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.291230 1 C s 6 6.355613 1 C s
43 -5.086175 2 C s 14 4.958583 1 C s
21 -3.104971 1 C dyy 23 -3.112566 1 C dzz
18 -3.065868 1 C dxx 27 -2.589158 1 C dyy
29 -2.495014 1 C dzz 24 -2.419137 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.850646D+00
MO Center= 1.9D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.260146 6 C s 233 6.153409 10 C s
229 4.040797 10 C s 43 -3.470486 2 C s
132 3.205719 6 C s 14 2.956140 1 C s
198 -2.510280 8 N s 68 -2.249183 3 C s
244 -2.181362 10 C dyy 241 -2.140691 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.969683D+00
MO Center= -9.4D-01, 3.9D-01, 6.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.767790 2 C s 68 -6.485432 3 C s
233 -5.814152 10 C s 35 3.801805 2 C s
10 -3.219757 1 C s 64 -3.120386 3 C s
43 -2.567491 2 C s 52 -2.148300 2 C dzz
229 -2.121557 10 C s 47 -2.106915 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.286989D+01
MO Center= 8.8D-01, 1.3D+00, -3.8D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.535903 4 N s 93 5.926160 4 N s
110 -3.198913 4 N dzz 105 -3.129709 4 N dxx
108 -3.137491 4 N dyy 111 -3.144860 4 N dxx
114 -3.103546 4 N dyy 116 -2.881340 4 N dzz
194 2.807212 8 N s 233 -2.402310 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289702D+01
MO Center= 9.0D-01, -7.6D-01, -5.1D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.783912 8 N s 190 5.922576 8 N s
207 -3.198821 8 N dzz 202 -3.140524 8 N dxx
211 -3.146073 8 N dyy 205 -3.127496 8 N dyy
208 -3.131212 8 N dxx 213 -2.902869 8 N dzz
68 -2.040601 3 C s 101 1.897320 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784575D+01
MO Center= 2.6D+00, 1.5D-01, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.610466 7 O s 161 7.284564 7 O s
173 -3.227787 7 O dxx 176 -3.213052 7 O dyy
178 -3.225231 7 O dzz 182 -2.813542 7 O dyy
184 -2.778834 7 O dzz 179 -2.675423 7 O dxx
43 2.588035 2 C s 137 -2.260673 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789357D+01
MO Center= -7.9D-01, -2.0D+00, 2.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.193999 11 O s 258 7.172107 11 O s
273 -3.234947 11 O dyy 270 -3.218466 11 O dxx
275 -3.222394 11 O dzz 235 2.890132 10 C py
276 -2.864754 11 O dxx 281 -2.864775 11 O dzz
279 -2.751973 11 O dyy 39 -2.631111 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546784D+01
MO Center= -9.2D-01, 5.5D-01, 7.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.847447 2 C s 14 6.770234 1 C s
68 5.376784 3 C s 39 4.942235 2 C s
35 4.690949 2 C s 136 3.818654 6 C s
64 3.549182 3 C s 237 3.479204 10 C s
233 3.409587 10 C s 31 -3.363592 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563633D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.736060 1 C s 6 5.415479 1 C s
39 -4.962335 2 C s 2 -4.238790 1 C s
136 -3.991705 6 C s 14 2.998624 1 C s
27 -2.835509 1 C dyy 29 -2.640744 1 C dzz
21 -2.602088 1 C dyy 23 -2.614930 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598439D+01
MO Center= -4.9D-01, 1.5D-01, 3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.177785 10 C s 68 -4.783228 3 C s
229 3.846053 10 C s 14 3.530726 1 C s
43 -3.503843 2 C s 64 -3.521117 3 C s
225 -3.187381 10 C s 60 2.999912 3 C s
136 2.881868 6 C s 198 -2.621679 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600243D+01
MO Center= 7.1D-01, -9.8D-03, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.551930 6 C s 233 -4.087906 10 C s
43 -4.039267 2 C s 132 4.031657 6 C s
128 -3.714263 6 C s 150 -3.007676 6 C dxx
153 -2.923984 6 C dyy 155 -2.769343 6 C dzz
229 -2.436763 10 C s 149 -2.365189 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.638496D+01
MO Center= -3.3D-01, 2.5D-01, 2.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.615448 2 C s 233 -6.628146 10 C s
68 -5.634567 3 C s 136 -5.027080 6 C s
35 3.685846 2 C s 31 -2.848541 2 C s
43 -2.701128 2 C s 64 -2.598568 3 C s
132 -2.549431 6 C s 14 2.235943 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151509D+01
MO Center= 8.9D-01, 5.2D-01, -4.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.149946 4 N s 194 6.957878 8 N s
89 -3.544360 4 N s 93 3.286009 4 N s
136 -3.171803 6 C s 68 -3.098007 3 C s
111 -2.980731 4 N dxx 114 -2.915523 4 N dyy
186 -2.828529 8 N s 233 -2.816019 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198267D+01
MO Center= 8.9D-01, 1.5D-02, -4.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.179702 8 N s 97 -5.224214 4 N s
186 -3.575954 8 N s 190 3.580503 8 N s
93 -3.165448 4 N s 89 2.856832 4 N s
208 -2.844412 8 N dxx 101 2.828711 4 N s
211 -2.798167 8 N dyy 198 -2.752020 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758739D+01
MO Center= 2.7D+00, 1.7D-01, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.782376 7 O s 161 5.003624 7 O s
157 -4.260600 7 O s 43 2.919773 2 C s
156 2.649057 7 O s 182 -2.600902 7 O dyy
184 -2.568798 7 O dzz 137 -2.516869 6 C px
179 -2.503071 7 O dxx 194 -2.381166 8 N s
Vector 319 Occ=0.000000D+00 E= 6.780977D+01
MO Center= -8.2D-01, -2.0D+00, 2.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.465625 11 O s 258 4.914074 11 O s
254 -4.278096 11 O s 235 3.234768 10 C py
39 -3.041286 2 C s 276 -2.678624 11 O dxx
281 -2.672834 11 O dzz 253 2.653033 11 O s
279 -2.592578 11 O dyy 40 -2.338466 2 C px
center of mass
--------------
x = 0.12117015 y = -0.05525138 z = -0.00749620
moments of inertia (a.u.)
------------------
600.723652049588 -150.478275441216 80.903930406565
-150.478275441216 1252.801688253433 3.180277586849
80.903930406565 3.180277586849 1831.730800652198
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.715556 -0.692808 -0.692808 0.670060
1 0 1 0 1.601023 0.886442 0.886442 -0.171862
1 0 0 1 0.069601 0.022777 0.022777 0.024048
2 2 0 0 -45.789517 -363.681813 -363.681813 681.574109
2 1 1 0 -4.228994 -36.370794 -36.370794 68.512593
2 1 0 1 0.414766 22.377847 22.377847 -44.340927
2 0 2 0 -36.767707 -179.824210 -179.824210 322.880713
2 0 1 1 0.252752 0.586171 0.586171 -0.919590
2 0 0 2 -39.173017 -23.794811 -23.794811 8.416606
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118845 0.433260 0.343791 -0.000137 0.000179 0.000030
2 C -2.296043 0.509526 0.164022 -0.000750 -0.000461 0.000285
3 C -0.935001 2.659847 0.094573 0.000250 0.000880 -0.000443
4 N 1.662650 2.681190 -0.071836 0.000165 -0.000919 0.000297
5 H 2.628812 4.318955 -0.140703 0.000556 0.000710 -0.000038
6 C 3.126994 0.517072 -0.199751 -0.000845 -0.000817 -0.000340
7 O 5.413058 0.561422 -0.375398 0.000059 0.000166 -0.000060
8 N 1.710697 -1.669915 -0.098068 0.000932 0.000587 0.000684
9 H 2.690149 -3.304038 -0.199319 -0.000327 0.000100 -0.000066
10 C -0.929286 -1.894063 0.044627 0.000084 0.000227 -0.000321
11 O -1.910602 -3.973648 0.066395 -0.000026 -0.000278 -0.000078
12 H -5.903731 2.330917 0.470337 0.000121 -0.000088 0.000055
13 H -5.716729 -0.642257 1.996051 0.000071 -0.000094 -0.000208
14 H -5.933549 -0.511447 -1.296320 0.000092 -0.000041 0.000145
15 H -1.814882 4.501038 0.171783 -0.000248 -0.000152 0.000059
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.28 |
----------------------------------------
| WALL | 0.21 | 188.76 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -454.29489419 -9.4D-06 0.00090 0.00019 0.00546 0.01993 5910.3
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 1.49733 -0.00015
2 Stretch 1 12 1.08876 -0.00012
3 Stretch 1 13 1.09018 -0.00014
4 Stretch 1 14 1.09044 -0.00013
5 Stretch 2 3 1.34718 0.00052
6 Stretch 2 10 1.46454 0.00001
7 Stretch 3 4 1.37748 0.00035
8 Stretch 3 15 1.08063 -0.00003
9 Stretch 4 5 1.00690 0.00090
10 Stretch 4 6 1.38439 -0.00008
11 Stretch 6 7 1.21353 0.00007
12 Stretch 6 8 1.37984 -0.00064
13 Stretch 8 9 1.00960 -0.00025
14 Stretch 8 10 1.40408 0.00018
15 Stretch 10 11 1.21689 0.00026
16 Bend 1 2 3 123.90692 0.00019
17 Bend 1 2 10 118.16417 0.00006
18 Bend 2 1 12 111.07689 -0.00002
19 Bend 2 1 13 110.76581 -0.00003
20 Bend 2 1 14 110.86785 -0.00003
21 Bend 2 3 4 122.83207 -0.00030
22 Bend 2 3 15 122.01698 -0.00001
23 Bend 2 10 8 114.85443 0.00010
24 Bend 2 10 11 125.04648 0.00001
25 Bend 3 2 10 117.92830 -0.00026
26 Bend 3 4 5 121.06998 0.00008
27 Bend 3 4 6 123.70511 -0.00004
28 Bend 4 3 15 115.15072 0.00031
29 Bend 4 6 7 123.07504 -0.00024
30 Bend 4 6 8 112.82257 0.00028
31 Bend 5 4 6 115.21596 -0.00004
32 Bend 6 8 9 115.94250 0.00000
33 Bend 6 8 10 127.83430 0.00022
34 Bend 7 6 8 124.10209 -0.00004
35 Bend 8 10 11 120.09893 -0.00011
36 Bend 9 8 10 116.18641 -0.00022
37 Bend 12 1 13 108.75189 0.00005
38 Bend 12 1 14 108.72196 0.00006
39 Bend 13 1 14 106.51475 -0.00004
40 Torsion 1 2 3 4 -179.98483 -0.00002
41 Torsion 1 2 3 15 0.19720 0.00001
42 Torsion 1 2 10 8 -179.44418 0.00004
43 Torsion 1 2 10 11 0.41030 0.00002
44 Torsion 2 3 4 5 179.28110 0.00000
45 Torsion 2 3 4 6 0.42190 0.00003
46 Torsion 2 10 8 6 -1.73526 -0.00009
47 Torsion 2 10 8 9 -179.42248 0.00000
48 Torsion 3 2 1 12 -1.81462 -0.00003
49 Torsion 3 2 1 13 -122.78492 -0.00007
50 Torsion 3 2 1 14 119.18695 0.00001
51 Torsion 3 2 10 8 0.83007 0.00005
52 Torsion 3 2 10 11 -179.31545 0.00002
53 Torsion 3 4 6 7 179.11935 -0.00003
54 Torsion 3 4 6 8 -1.07168 -0.00006
55 Torsion 4 3 2 10 -0.27615 -0.00003
56 Torsion 4 6 8 9 179.50958 -0.00001
57 Torsion 4 6 8 10 1.81755 0.00009
58 Torsion 5 4 3 15 -0.88940 -0.00003
59 Torsion 5 4 6 7 0.19940 -0.00000
60 Torsion 5 4 6 8 -179.99163 -0.00003
61 Torsion 6 4 3 15 -179.74861 -0.00000
62 Torsion 6 8 10 11 178.40244 -0.00007
63 Torsion 7 6 8 9 -0.68374 -0.00004
64 Torsion 7 6 8 10 -178.37577 0.00006
65 Torsion 9 8 10 11 0.71522 0.00003
66 Torsion 10 2 1 12 178.47734 -0.00003
67 Torsion 10 2 1 13 57.50704 -0.00006
68 Torsion 10 2 1 14 -60.52109 0.00002
69 Torsion 10 2 3 15 179.90588 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.54533E-06
Largest S eigenvalue : 8.02678E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.55D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 5895.5
Time prior to 1st pass: 5895.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948891546 -8.94D+02 4.05D-05 7.29D-05 5977.4
d= 0,ls=0.0,diis 2 -454.2949010024 -1.18D-05 1.11D-05 6.29D-06 6059.4
d= 0,ls=0.0,diis 3 -454.2948993260 1.68D-06 7.90D-06 2.15D-05 6139.2
d= 0,ls=0.0,diis 4 -454.2949017004 -2.37D-06 1.38D-06 3.45D-07 6221.1
d= 0,ls=0.0,diis 5 -454.2949017236 -2.32D-08 5.98D-07 1.46D-07 6303.1
Total DFT energy = -454.294901723594
One electron energy = -1488.545958724468
Coulomb energy = 655.109425351672
Exchange-Corr. energy = -60.486908100868
Nuclear repulsion energy = 439.628539750069
Numeric. integr. density = 65.999949378456
Total iterative time = 407.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911786D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044169 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911557D+01
MO Center= -1.0D+00, -2.1D+00, 3.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463257 11 O s
262 0.047146 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439528D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457123 4 N s
97 0.058563 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438085D+01
MO Center= 9.1D-01, -8.8D-01, -5.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457103 8 N s
194 0.066653 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033503D+01
MO Center= 1.7D+00, 2.7D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565323 6 C s 128 0.452880 6 C s
136 0.076069 6 C s 132 0.026771 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030186D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452866 10 C s
233 0.063079 10 C s 229 0.029125 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025857D+01
MO Center= -4.9D-01, 1.4D+00, 4.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452712 3 C s
68 0.056788 3 C s 64 0.032922 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020963D+01
MO Center= -1.2D+00, 2.7D-01, 8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452629 2 C s
39 0.057275 2 C s 43 -0.051756 2 C s
14 0.047171 1 C s 35 0.033872 2 C s
44 0.025167 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018602D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452814 1 C s
10 0.057055 1 C s 6 0.037575 1 C s
14 0.035354 1 C s 43 -0.035173 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091581D+00
MO Center= 1.6D+00, 9.2D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331501 7 O s 132 0.246779 6 C s
165 0.219790 7 O s 190 0.196583 8 N s
93 0.186937 4 N s 258 0.129691 11 O s
157 -0.114505 7 O s 136 0.111947 6 C s
128 -0.107334 6 C s 229 0.106383 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059699D+00
MO Center= -2.4D-01, -1.3D+00, -3.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409430 11 O s 262 0.298814 11 O s
229 0.212525 10 C s 161 -0.185655 7 O s
165 -0.147258 7 O s 254 -0.141850 11 O s
233 0.106653 10 C s 225 -0.096471 10 C s
253 -0.092106 11 O s 260 0.091766 11 O py
Vector 12 Occ=2.000000D+00 E=-9.922753D-01
MO Center= 1.0D+00, 7.3D-01, -6.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.365951 4 N s 161 -0.281381 7 O s
165 -0.195994 7 O s 64 0.162761 3 C s
97 0.148912 4 N s 89 -0.123145 4 N s
190 0.122328 8 N s 258 -0.122374 11 O s
133 -0.121411 6 C px 129 -0.097786 6 C px
Vector 13 Occ=2.000000D+00 E=-9.404150D-01
MO Center= 7.3D-01, -3.7D-01, -4.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.419823 8 N s 93 -0.227134 4 N s
194 0.195385 8 N s 258 -0.176100 11 O s
186 -0.143590 8 N s 97 -0.125187 4 N s
262 -0.116307 11 O s 134 -0.095494 6 C py
185 -0.094156 8 N s 230 0.086790 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306094D-01
MO Center= -9.4D-01, 4.8D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335355 2 C s 64 0.226683 3 C s
6 0.195634 1 C s 14 0.139906 1 C s
93 -0.139611 4 N s 39 0.137263 2 C s
43 -0.129590 2 C s 31 -0.127746 2 C s
229 0.105535 10 C s 30 -0.086086 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276869D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309623 1 C s 64 -0.264006 3 C s
132 0.162030 6 C s 94 0.140684 4 N px
10 0.119135 1 C s 2 -0.114262 1 C s
161 -0.101231 7 O s 68 -0.099511 3 C s
36 -0.094705 2 C px 90 0.094931 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914134D-01
MO Center= -3.3D-01, 1.5D-01, 2.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209865 10 C s 6 0.202414 1 C s
35 -0.120747 2 C s 64 0.113619 3 C s
95 0.113644 4 N py 190 0.112735 8 N s
191 0.110828 8 N px 215 0.110317 9 H s
231 -0.099296 10 C py 132 -0.094183 6 C s
Vector 17 Occ=2.000000D+00 E=-6.757288D-01
MO Center= 5.9D-01, -2.4D-03, -3.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234518 6 C s 229 -0.213445 10 C s
191 0.168224 8 N px 258 0.146866 11 O s
192 0.143212 8 N py 95 -0.134565 4 N py
64 0.129022 3 C s 262 0.127095 11 O s
118 -0.122529 5 H s 187 0.111414 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842926D-01
MO Center= -1.1D-01, 6.8D-01, 1.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.219504 4 N px 35 0.197147 2 C s
65 -0.189003 3 C px 90 0.148670 4 N px
6 -0.136398 1 C s 61 -0.132916 3 C px
118 0.122785 5 H s 98 0.101817 4 N px
215 0.099012 9 H s 191 0.098125 8 N px
Vector 19 Occ=2.000000D+00 E=-5.777710D-01
MO Center= -3.3D-02, 1.4D-01, 6.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.164599 4 N py 134 0.165106 6 C py
230 0.165406 10 C px 37 0.158205 2 C py
191 -0.145132 8 N px 130 0.113823 6 C py
91 -0.112798 4 N py 226 0.112444 10 C px
64 0.110042 3 C s 33 0.108607 2 C py
Vector 20 Occ=2.000000D+00 E=-5.338407D-01
MO Center= 4.0D-01, 3.5D-01, -1.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215390 8 N py 215 -0.176213 9 H s
66 0.149208 3 C py 188 0.147726 8 N py
313 0.136631 15 H s 214 -0.129318 9 H s
95 0.125354 4 N py 65 -0.109895 3 C px
118 0.108877 5 H s 312 0.109391 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948823D-01
MO Center= 7.3D-01, 1.2D-01, -4.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198399 6 C pz 96 0.173470 4 N pz
193 0.173888 8 N pz 197 0.141970 8 N pz
100 0.140294 4 N pz 131 0.131767 6 C pz
232 0.126439 10 C pz 164 0.123418 7 O pz
92 0.113937 4 N pz 189 0.114230 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854302D-01
MO Center= -9.3D-02, 1.2D-01, 5.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179386 11 O s 262 -0.179121 11 O s
66 0.171925 3 C py 260 0.165960 11 O py
229 0.146729 10 C s 313 0.139354 15 H s
62 0.125879 3 C py 165 -0.125156 7 O s
132 0.120509 6 C s 95 -0.119035 4 N py
Vector 23 Occ=2.000000D+00 E=-4.547455D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299024 7 O px 165 0.291617 7 O s
161 0.227098 7 O s 158 0.214914 7 O px
133 -0.205576 6 C px 166 0.194772 7 O px
129 -0.140678 6 C px 14 0.137151 1 C s
132 -0.130483 6 C s 43 -0.116827 2 C s
Vector 24 Occ=2.000000D+00 E=-4.415094D-01
MO Center= -1.1D+00, -1.0D+00, 7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.242916 11 O s 260 0.232958 11 O py
231 -0.180611 10 C py 258 -0.173459 11 O s
256 0.166909 11 O py 264 0.150386 11 O py
259 0.145675 11 O px 8 0.131191 1 C py
227 -0.122601 10 C py 255 0.103700 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385670D-01
MO Center= -1.4D+00, -5.5D-02, 6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217978 1 C pz 5 0.155677 1 C pz
303 -0.155341 14 H s 293 0.142862 13 H s
13 0.137297 1 C pz 135 -0.129319 6 C pz
38 0.118527 2 C pz 164 -0.116526 7 O pz
302 -0.109803 14 H s 232 0.104473 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180940D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248705 1 C px 36 -0.239702 2 C px
3 0.171120 1 C px 32 -0.162597 2 C px
40 -0.139892 2 C px 11 0.137894 1 C px
35 0.108815 2 C s 94 -0.102259 4 N px
230 0.093501 10 C px 43 0.092464 2 C s
Vector 27 Occ=2.000000D+00 E=-4.101940D-01
MO Center= -7.3D-01, -6.1D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212288 11 O pz 232 0.200414 10 C pz
265 0.176694 11 O pz 96 -0.147138 4 N pz
257 0.144679 11 O pz 9 -0.143210 1 C pz
193 0.137820 8 N pz 228 0.134525 10 C pz
236 0.121717 10 C pz 100 -0.118864 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.013257D-01
MO Center= -2.2D+00, 1.9D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.244626 1 C py 283 0.217661 12 H s
4 0.175880 1 C py 282 0.154499 12 H s
12 0.151009 1 C py 231 0.131835 10 C py
284 0.121781 12 H s 293 -0.109619 13 H s
37 -0.108301 2 C py 259 -0.106516 11 O px
Vector 29 Occ=2.000000D+00 E=-3.717749D-01
MO Center= 4.5D-01, 6.7D-01, -2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209050 4 N pz 164 -0.201264 7 O pz
67 0.194529 3 C pz 100 0.180196 4 N pz
168 -0.168872 7 O pz 71 0.138773 3 C pz
92 0.137486 4 N pz 160 -0.137326 7 O pz
63 0.129029 3 C pz 135 -0.118860 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.091840D-01
MO Center= 1.9D+00, -4.5D-02, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.360788 7 O py 167 0.323598 7 O py
159 0.250625 7 O py 151 0.149787 6 C dxy
259 -0.130939 11 O px 190 0.128927 8 N s
263 -0.116784 11 O px 260 0.104993 11 O py
255 -0.091393 11 O px 264 0.089678 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009546D-01
MO Center= 8.0D-01, -9.2D-01, -5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.303909 8 N pz 197 0.280447 8 N pz
261 -0.239200 11 O pz 164 -0.215740 7 O pz
265 -0.209501 11 O pz 189 0.200650 8 N pz
168 -0.187675 7 O pz 257 -0.163381 11 O pz
160 -0.147556 7 O pz 201 0.075206 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809358D-01
MO Center= -2.0D-01, -1.4D+00, -6.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327330 11 O px 263 0.305776 11 O px
255 0.228034 11 O px 163 0.182941 7 O py
167 0.171530 7 O py 260 -0.154088 11 O py
264 -0.143204 11 O py 191 0.128040 8 N px
159 0.126582 7 O py 256 -0.106575 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558232D-01
MO Center= -2.1D-01, 4.7D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243336 2 C pz 96 -0.226857 4 N pz
100 -0.227968 4 N pz 42 0.208122 2 C pz
71 0.163680 3 C pz 34 0.160391 2 C pz
67 0.160390 3 C pz 164 0.159430 7 O pz
92 -0.150682 4 N pz 168 0.146701 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.703108D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583202 2 C pz 75 -0.548995 3 C pz
71 -0.408085 3 C pz 236 0.281851 10 C pz
67 -0.264617 3 C pz 42 0.242615 2 C pz
104 0.222639 4 N pz 232 0.208366 10 C pz
17 -0.193134 1 C pz 265 -0.186712 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.466263D-02
MO Center= -9.8D-03, 2.9D+00, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.441163 1 C s 315 -2.394255 15 H s
237 1.653156 10 C s 74 1.518682 3 C py
43 -1.411984 2 C s 120 -1.056164 5 H s
44 0.993346 2 C px 72 0.608333 3 C s
239 0.606678 10 C py 73 -0.553246 3 C px
Vector 36 Occ=0.000000D+00 E=-5.676188D-03
MO Center= 8.9D-01, 2.1D-02, -5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.629203 2 C pz 139 0.533071 6 C pz
135 0.333261 6 C pz 75 -0.327343 3 C pz
240 -0.319515 10 C pz 236 -0.303538 10 C pz
168 -0.250917 7 O pz 131 0.219904 6 C pz
172 -0.214252 7 O pz 42 0.210154 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.204530D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.718924 1 C s 43 -4.964883 2 C s
237 2.682659 10 C s 285 -1.593606 12 H s
305 -1.223679 14 H s 295 -1.213783 13 H s
120 1.162638 5 H s 72 -1.045156 3 C s
239 0.900088 10 C py 44 0.836735 2 C px
Vector 38 Occ=0.000000D+00 E= 4.481434D-03
MO Center= 5.9D-01, -7.3D-01, -5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.849057 2 C s 217 -1.645307 9 H s
315 1.640083 15 H s 101 1.477687 4 N s
14 -1.355475 1 C s 140 -1.355842 6 C s
44 -1.338289 2 C px 237 -1.106615 10 C s
285 1.099841 12 H s 238 0.851342 10 C px
Vector 39 Occ=0.000000D+00 E= 2.560774D-02
MO Center= -3.1D-01, 3.3D-01, -5.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.859170 1 C s 43 -3.728730 2 C s
315 3.250368 15 H s 217 1.982385 9 H s
120 -1.886502 5 H s 72 -1.689977 3 C s
305 -1.625724 14 H s 74 -1.607489 3 C py
295 -1.365913 13 H s 198 1.188878 8 N s
Vector 40 Occ=0.000000D+00 E= 2.832224D-02
MO Center= -1.6D+00, 2.6D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.985572 13 H s 305 -1.906126 14 H s
75 1.127762 3 C pz 46 -0.982317 2 C pz
143 0.544617 6 C pz 240 0.545921 10 C pz
43 0.467825 2 C s 104 -0.428492 4 N pz
315 -0.366697 15 H s 201 -0.334160 8 N pz
Vector 41 Occ=0.000000D+00 E= 3.740881D-02
MO Center= -1.2D+00, 7.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.056452 1 C s 43 -10.002366 2 C s
237 4.974413 10 C s 44 3.230698 2 C px
315 3.127175 15 H s 285 -3.098462 12 H s
15 2.488736 1 C px 45 2.225718 2 C py
101 -2.060792 4 N s 72 -2.047150 3 C s
Vector 42 Occ=0.000000D+00 E= 4.654690D-02
MO Center= -7.3D-01, 3.6D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.367577 1 C s 285 4.082474 12 H s
43 -3.905150 2 C s 237 3.140519 10 C s
315 -2.438079 15 H s 44 2.312169 2 C px
198 -1.850831 8 N s 15 1.776791 1 C px
295 -1.697153 13 H s 239 1.428912 10 C py
Vector 43 Occ=0.000000D+00 E= 5.323041D-02
MO Center= -1.2D+00, 1.8D-01, -1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.235095 14 H s 295 3.116296 13 H s
46 1.739741 2 C pz 17 -1.730407 1 C pz
75 -1.311915 3 C pz 240 -1.005184 10 C pz
143 -0.984077 6 C pz 201 0.581413 8 N pz
104 0.401200 4 N pz 285 0.196217 12 H s
Vector 44 Occ=0.000000D+00 E= 6.805537D-02
MO Center= -4.5D-01, 2.9D-01, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.533786 1 C pz 295 -1.388432 13 H s
75 1.270499 3 C pz 305 1.057047 14 H s
143 -0.947535 6 C pz 240 -0.836551 10 C pz
46 -0.804605 2 C pz 43 0.759714 2 C s
315 -0.554905 15 H s 285 0.491892 12 H s
Vector 45 Occ=0.000000D+00 E= 7.217392D-02
MO Center= 5.2D-01, 3.0D-01, -5.8D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.757600 15 H s 43 5.270628 2 C s
285 4.113722 12 H s 72 3.125262 3 C s
74 3.122800 3 C py 101 -2.789933 4 N s
141 -2.747704 6 C px 14 -2.309147 1 C s
44 -1.600272 2 C px 198 -1.558013 8 N s
Vector 46 Occ=0.000000D+00 E= 7.377669D-02
MO Center= -6.3D-01, 7.7D-01, 4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.155849 2 C s 14 -18.311940 1 C s
237 -8.626469 10 C s 44 -8.425253 2 C px
72 6.020829 3 C s 15 -4.926921 1 C px
73 3.180369 3 C px 45 -3.073020 2 C py
101 -3.062720 4 N s 140 2.890185 6 C s
Vector 47 Occ=0.000000D+00 E= 8.237481D-02
MO Center= -1.1D+00, 9.3D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.641616 1 C s 43 -15.526859 2 C s
237 8.890668 10 C s 44 7.689591 2 C px
315 -7.610251 15 H s 74 7.152217 3 C py
15 5.479816 1 C px 239 5.224144 10 C py
140 -5.054117 6 C s 45 2.141464 2 C py
Vector 48 Occ=0.000000D+00 E= 9.328572D-02
MO Center= -5.7D-01, 1.8D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.966348 6 C s 315 -4.872478 15 H s
74 4.493445 3 C py 73 -3.035815 3 C px
120 -2.791388 5 H s 101 -2.397505 4 N s
72 2.258026 3 C s 238 -1.938477 10 C px
237 1.836824 10 C s 44 1.672984 2 C px
Vector 49 Occ=0.000000D+00 E= 9.823038D-02
MO Center= -7.8D-01, 2.8D-01, 3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.914224 1 C pz 46 -1.086729 2 C pz
294 -1.023476 13 H s 304 0.984795 14 H s
295 -0.955707 13 H s 305 0.754353 14 H s
236 -0.446387 10 C pz 43 -0.439989 2 C s
139 -0.408241 6 C pz 13 0.380654 1 C pz
Vector 50 Occ=0.000000D+00 E= 1.085132D-01
MO Center= 7.0D-02, -4.2D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.847160 8 N s 73 6.993772 3 C px
101 -7.020384 4 N s 43 5.453769 2 C s
140 -5.239726 6 C s 14 -5.170339 1 C s
237 -4.944718 10 C s 120 -4.131544 5 H s
45 4.092906 2 C py 217 3.175568 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127403D-01
MO Center= 7.7D-02, -5.2D-01, -2.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.862656 14 H s 295 -2.704700 13 H s
240 2.657664 10 C pz 143 -1.678655 6 C pz
17 1.653436 1 C pz 46 -1.542213 2 C pz
75 0.902985 3 C pz 238 0.546196 10 C px
14 -0.480536 1 C s 269 -0.449569 11 O pz
Vector 52 Occ=0.000000D+00 E= 1.141759D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.101004 1 C s 43 -9.416199 2 C s
238 -6.317365 10 C px 285 -4.014505 12 H s
237 3.916979 10 C s 217 3.745444 9 H s
198 3.668603 8 N s 45 3.527654 2 C py
295 -2.700637 13 H s 305 -2.451475 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198287D-01
MO Center= 2.8D-01, 3.4D-01, 6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.290758 1 C s 140 -7.376954 6 C s
73 6.071774 3 C px 237 4.689141 10 C s
142 -4.271362 6 C py 141 4.247416 6 C px
74 3.409828 3 C py 72 2.785423 3 C s
315 -2.703260 15 H s 266 -2.162840 11 O s
Vector 54 Occ=0.000000D+00 E= 1.222745D-01
MO Center= -1.0D+00, 5.7D-01, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.514365 1 C pz 295 -4.169635 13 H s
305 4.165484 14 H s 43 -2.039160 2 C s
46 -1.433949 2 C pz 140 1.299583 6 C s
143 1.180397 6 C pz 75 -0.884937 3 C pz
73 -0.864626 3 C px 304 0.851550 14 H s
Vector 55 Occ=0.000000D+00 E= 1.267359D-01
MO Center= -3.4D-01, -3.9D-01, 5.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.492852 2 C s 14 -13.822546 1 C s
238 9.489722 10 C px 45 -9.205809 2 C py
44 -7.649664 2 C px 142 5.372413 6 C py
72 4.622324 3 C s 15 -4.315443 1 C px
285 -3.802798 12 H s 237 -3.251126 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334504D-01
MO Center= 1.5D-01, -2.0D-01, -3.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.397924 1 C s 140 -7.640122 6 C s
315 4.411424 15 H s 141 4.357637 6 C px
73 4.317942 3 C px 237 4.114800 10 C s
120 -3.544682 5 H s 238 3.407541 10 C px
16 -3.217283 1 C py 305 -3.004281 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417543D-01
MO Center= 8.5D-02, 8.7D-01, 3.8D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.804590 2 C s 14 -11.074768 1 C s
315 -8.820550 15 H s 72 8.645017 3 C s
74 5.484144 3 C py 103 -5.336510 4 N py
217 -4.142437 9 H s 68 -3.922358 3 C s
142 -3.642862 6 C py 285 3.474833 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442181D-01
MO Center= -9.9D-01, -4.3D-02, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.747249 2 C pz 240 -3.561149 10 C pz
75 -3.227390 3 C pz 17 -2.491825 1 C pz
143 0.718846 6 C pz 44 0.619811 2 C px
43 -0.543882 2 C s 14 0.502047 1 C s
42 -0.448946 2 C pz 305 -0.398158 14 H s
Vector 59 Occ=0.000000D+00 E= 1.532738D-01
MO Center= -1.4D+00, 4.1D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.456194 2 C s 14 11.730401 1 C s
140 7.786898 6 C s 285 -6.713709 12 H s
16 4.808771 1 C py 73 4.619359 3 C px
72 -4.440032 3 C s 315 3.922350 15 H s
101 -3.084677 4 N s 237 2.862050 10 C s
Vector 60 Occ=0.000000D+00 E= 1.615978D-01
MO Center= -9.1D-01, 7.8D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.152412 2 C s 285 -6.953265 12 H s
315 6.550154 15 H s 74 -6.436191 3 C py
14 -5.904300 1 C s 140 -5.488516 6 C s
15 -4.929726 1 C px 142 -4.139594 6 C py
101 3.857561 4 N s 102 3.597504 4 N px
Vector 61 Occ=0.000000D+00 E= 1.727711D-01
MO Center= -7.6D-01, -2.2D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.728059 2 C s 14 -20.259953 1 C s
44 -10.887621 2 C px 237 -9.885579 10 C s
239 -6.442339 10 C py 15 -5.572255 1 C px
140 5.389958 6 C s 72 5.232850 3 C s
142 -5.169462 6 C py 74 -3.915907 3 C py
Vector 62 Occ=0.000000D+00 E= 1.739376D-01
MO Center= -1.4D+00, 1.0D-01, -5.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.359382 2 C s 14 -6.979887 1 C s
305 -5.287532 14 H s 295 4.665729 13 H s
44 -4.085812 2 C px 17 -3.866418 1 C pz
237 -3.528830 10 C s 239 -2.312565 10 C py
104 -1.989185 4 N pz 15 -1.978313 1 C px
Vector 63 Occ=0.000000D+00 E= 1.810681D-01
MO Center= -5.0D-01, -1.3D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.416151 1 C s 43 -11.427154 2 C s
238 8.749436 10 C px 45 7.254112 2 C py
198 -6.987955 8 N s 15 6.305772 1 C px
16 -5.889416 1 C py 237 5.247330 10 C s
285 5.121070 12 H s 142 -3.678985 6 C py
Vector 64 Occ=0.000000D+00 E= 1.962327D-01
MO Center= -5.5D-01, 3.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.560888 2 C s 14 39.034005 1 C s
44 21.511577 2 C px 237 20.103383 10 C s
15 8.736326 1 C px 45 7.110482 2 C py
72 -6.611629 3 C s 238 -6.569306 10 C px
239 6.365888 10 C py 101 -4.887905 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980246D-01
MO Center= 4.7D-01, 4.6D-01, -9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.533123 4 N s 140 -7.592210 6 C s
198 6.868720 8 N s 136 -5.192968 6 C s
14 -5.107179 1 C s 73 -4.749674 3 C px
74 4.479219 3 C py 315 -4.183364 15 H s
43 3.951304 2 C s 39 3.190372 2 C s
Vector 66 Occ=0.000000D+00 E= 2.000177D-01
MO Center= -1.2D+00, 1.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.577949 2 C s 14 6.491887 1 C s
44 3.880798 2 C px 237 3.548753 10 C s
294 -2.226058 13 H s 304 2.164963 14 H s
75 -2.016017 3 C pz 240 1.777071 10 C pz
15 1.707654 1 C px 104 1.575711 4 N pz
Vector 67 Occ=0.000000D+00 E= 2.055923D-01
MO Center= -1.4D+00, 1.8D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.248803 1 C s 43 -67.209680 2 C s
237 31.612166 10 C s 44 29.037868 2 C px
15 14.731310 1 C px 72 -14.190005 3 C s
45 13.248134 2 C py 140 -11.402338 6 C s
239 5.284907 10 C py 199 5.133271 8 N px
Vector 68 Occ=0.000000D+00 E= 2.118104D-01
MO Center= -2.0D-02, 2.6D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.950546 6 C s 14 15.012342 1 C s
238 11.430909 10 C px 73 9.864275 3 C px
237 7.306125 10 C s 72 6.636661 3 C s
15 6.149677 1 C px 198 -6.071315 8 N s
74 5.868031 3 C py 102 5.615517 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127010D-01
MO Center= 8.6D-01, -1.3D-01, -2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.044982 1 C s 43 -3.877769 2 C s
201 -3.059962 8 N pz 46 -2.696803 2 C pz
240 2.398857 10 C pz 104 -2.382116 4 N pz
237 2.374216 10 C s 143 2.038894 6 C pz
44 1.805335 2 C px 75 1.809544 3 C pz
Vector 70 Occ=0.000000D+00 E= 2.344761D-01
MO Center= 3.5D-02, 7.7D-01, 6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.902689 1 C s 43 -20.420899 2 C s
140 -17.237415 6 C s 73 8.537061 3 C px
44 6.754837 2 C px 45 6.769501 2 C py
15 6.635465 1 C px 72 -6.224904 3 C s
198 6.107331 8 N s 315 5.943202 15 H s
Vector 71 Occ=0.000000D+00 E= 2.410983D-01
MO Center= 1.0D-01, 1.0D-01, 6.6D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.001852 4 N s 74 5.951915 3 C py
315 -5.363260 15 H s 73 -4.632238 3 C px
14 -4.238249 1 C s 136 -4.028629 6 C s
45 -3.386625 2 C py 238 -2.477873 10 C px
198 2.185217 8 N s 44 1.964441 2 C px
Vector 72 Occ=0.000000D+00 E= 2.438349D-01
MO Center= -4.9D-01, -1.3D-01, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.668732 1 C s 43 -21.493182 2 C s
73 8.483718 3 C px 44 7.633507 2 C px
45 7.669414 2 C py 237 7.273568 10 C s
140 -6.439596 6 C s 200 -6.425747 8 N py
15 6.345229 1 C px 238 -5.922284 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610535D-01
MO Center= -7.9D-02, 3.8D-01, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.997172 2 C s 14 -12.519195 1 C s
140 -8.741776 6 C s 238 6.772710 10 C px
198 -5.840686 8 N s 237 -5.681262 10 C s
74 -5.386541 3 C py 44 -4.615900 2 C px
285 4.286894 12 H s 72 3.857827 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630430D-01
MO Center= 1.5D+00, -3.9D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.700055 2 C s 46 -2.198029 2 C pz
240 1.960465 10 C pz 172 -1.891736 7 O pz
143 1.839541 6 C pz 14 -1.787509 1 C s
44 -1.625593 2 C px 17 1.539797 1 C pz
295 -1.336040 13 H s 269 -1.238496 11 O pz
Vector 75 Occ=0.000000D+00 E= 2.715305D-01
MO Center= 7.0D-01, -2.3D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.519320 2 C s 14 -15.086684 1 C s
44 -12.118446 2 C px 198 9.779930 8 N s
237 -9.405094 10 C s 238 6.900637 10 C px
45 -6.423118 2 C py 101 -6.291646 4 N s
140 -5.554218 6 C s 102 -5.087055 4 N px
Vector 76 Occ=0.000000D+00 E= 2.865536D-01
MO Center= 8.6D-01, 7.0D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.239472 4 N s 198 -9.958688 8 N s
238 6.913692 10 C px 74 -6.234401 3 C py
72 -6.059480 3 C s 73 -5.362870 3 C px
315 5.250973 15 H s 43 -4.330756 2 C s
102 -3.636603 4 N px 103 3.649192 4 N py
Vector 77 Occ=0.000000D+00 E= 2.981389D-01
MO Center= 5.0D-01, 8.4D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.118938 8 N s 74 -13.341526 3 C py
315 11.163932 15 H s 14 -9.903527 1 C s
103 8.717358 4 N py 237 -7.927971 10 C s
238 -6.190343 10 C px 45 4.761670 2 C py
119 -4.492633 5 H s 216 -4.432562 9 H s
Vector 78 Occ=0.000000D+00 E= 3.031692D-01
MO Center= -4.4D-01, -8.1D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.175742 1 C s 238 8.831848 10 C px
198 -6.388635 8 N s 74 5.584779 3 C py
216 5.262810 9 H s 200 4.821813 8 N py
237 4.619082 10 C s 15 4.588642 1 C px
239 4.490076 10 C py 199 -4.396091 8 N px
Vector 79 Occ=0.000000D+00 E= 3.042889D-01
MO Center= -2.0D-01, -1.3D+00, 6.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.978353 3 C px 140 -9.887121 6 C s
14 9.340395 1 C s 101 -8.385451 4 N s
45 7.996441 2 C py 233 -6.084308 10 C s
239 -6.082028 10 C py 136 -5.727530 6 C s
200 5.496834 8 N py 141 5.332756 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176867D-01
MO Center= 4.4D-02, -7.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.498967 2 C px 43 -4.876980 2 C s
101 -4.830520 4 N s 140 -4.028665 6 C s
240 -4.016812 10 C pz 10 -3.769111 1 C s
14 3.335151 1 C s 103 -3.081354 4 N py
119 2.909550 5 H s 15 2.862892 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187681D-01
MO Center= -1.4D-01, -1.9D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.654631 2 C px 43 -8.339085 2 C s
101 -6.377564 4 N s 14 5.600121 1 C s
140 -5.410604 6 C s 10 -4.853777 1 C s
103 -4.774581 4 N py 119 4.394208 5 H s
15 4.009052 1 C px 237 3.783561 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283951D-01
MO Center= 1.4D-01, 1.4D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.362490 1 C s 43 -16.730205 2 C s
237 9.267028 10 C s 142 7.839129 6 C py
199 6.448792 8 N px 72 -5.534379 3 C s
102 -5.251083 4 N px 39 -4.348449 2 C s
10 3.883979 1 C s 103 -3.824279 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412631D-01
MO Center= 1.2D+00, -9.0D-02, -8.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.620245 1 C s 140 -25.949464 6 C s
43 -22.543877 2 C s 44 19.580014 2 C px
237 18.473565 10 C s 141 11.143625 6 C px
15 6.654781 1 C px 45 5.588331 2 C py
39 -4.449797 2 C s 238 4.285522 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575317D-01
MO Center= 3.2D-01, -1.0D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.820137 2 C s 14 -15.156849 1 C s
238 12.156014 10 C px 72 7.928099 3 C s
140 -6.641370 6 C s 102 5.789490 4 N px
44 -5.703567 2 C px 200 5.430365 8 N py
169 -5.326116 7 O s 74 5.181932 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645249D-01
MO Center= -4.7D-01, -4.5D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.950234 11 O s 74 7.808595 3 C py
200 -7.274486 8 N py 14 6.626953 1 C s
103 -5.701979 4 N py 45 -5.566087 2 C py
198 5.522678 8 N s 216 -5.418983 9 H s
237 4.939100 10 C s 142 4.902558 6 C py
Vector 86 Occ=0.000000D+00 E= 3.701278D-01
MO Center= 1.3D-01, -3.0D-01, 8.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.389514 2 C s 14 -14.991562 1 C s
103 -9.651329 4 N py 44 -9.414343 2 C px
200 -8.212666 8 N py 237 -7.933556 10 C s
45 -6.482473 2 C py 238 6.285285 10 C px
72 5.682591 3 C s 198 -5.468124 8 N s
Vector 87 Occ=0.000000D+00 E= 3.958505D-01
MO Center= 2.5D-01, -2.4D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.263637 2 C s 74 -6.931698 3 C py
169 -5.978259 7 O s 73 5.678473 3 C px
315 5.550057 15 H s 44 -5.386740 2 C px
239 -5.068633 10 C py 266 -4.652641 11 O s
198 3.854854 8 N s 39 -3.683194 2 C s
Vector 88 Occ=0.000000D+00 E= 4.204376D-01
MO Center= 2.6D-01, -4.1D-01, 2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.642789 2 C s 14 36.292686 1 C s
44 17.261764 2 C px 237 16.346665 10 C s
169 10.536180 7 O s 72 -9.407041 3 C s
15 7.969196 1 C px 140 -7.752992 6 C s
45 6.611165 2 C py 266 -5.814956 11 O s
Vector 89 Occ=0.000000D+00 E= 4.237092D-01
MO Center= -2.0D+00, 4.8D-01, 7.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.353227 2 C s 14 -7.291676 1 C s
44 -3.749701 2 C px 237 -3.283745 10 C s
17 -3.094760 1 C pz 72 2.327457 3 C s
305 -2.091138 14 H s 169 -1.988765 7 O s
295 1.943286 13 H s 294 1.883923 13 H s
Vector 90 Occ=0.000000D+00 E= 4.478075D-01
MO Center= -7.3D-01, 4.5D-01, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.772433 2 C s 14 -9.142582 1 C s
68 -8.868783 3 C s 233 8.751120 10 C s
72 6.549567 3 C s 101 6.462065 4 N s
198 -5.614218 8 N s 39 5.439554 2 C s
44 -5.128145 2 C px 103 -4.889132 4 N py
Vector 91 Occ=0.000000D+00 E= 4.536783D-01
MO Center= -1.1D+00, -1.8D-01, 9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.396595 1 C s 43 -47.452866 2 C s
237 23.394349 10 C s 44 20.464275 2 C px
140 -11.879212 6 C s 15 11.311458 1 C px
45 10.818903 2 C py 39 9.326485 2 C s
72 -7.979872 3 C s 68 -7.288450 3 C s
Vector 92 Occ=0.000000D+00 E= 4.610604D-01
MO Center= 4.8D-01, 2.0D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.763248 3 C s 199 7.675413 8 N px
233 7.104992 10 C s 10 -5.134834 1 C s
102 4.272593 4 N px 73 4.177261 3 C px
266 4.084117 11 O s 140 -3.734844 6 C s
119 -3.684659 5 H s 40 -3.592479 2 C px
Vector 93 Occ=0.000000D+00 E= 4.715482D-01
MO Center= -9.6D-01, 4.3D-01, 4.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.932523 2 C s 14 -3.148517 1 C s
68 2.888694 3 C s 136 -2.368546 6 C s
44 -2.095972 2 C px 198 1.952173 8 N s
17 -1.827901 1 C pz 237 -1.774719 10 C s
10 -1.598263 1 C s 295 1.401035 13 H s
Vector 94 Occ=0.000000D+00 E= 4.879002D-01
MO Center= -2.0D+00, 1.4D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.185092 1 C s 43 -12.565682 2 C s
238 -6.785866 10 C px 136 -6.523160 6 C s
266 -5.745840 11 O s 237 5.337249 10 C s
233 4.976634 10 C s 16 4.621419 1 C py
44 4.566104 2 C px 285 -4.373238 12 H s
Vector 95 Occ=0.000000D+00 E= 5.074553D-01
MO Center= -6.8D-01, 2.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.181039 2 C s 39 6.140438 2 C s
102 3.835744 4 N px 140 -3.761965 6 C s
238 3.763865 10 C px 73 3.590074 3 C px
69 3.525248 3 C px 101 -3.191036 4 N s
136 3.129149 6 C s 41 2.908425 2 C py
Vector 96 Occ=0.000000D+00 E= 5.186448D-01
MO Center= -1.7D+00, 1.3D-01, 3.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.814116 2 C s 14 -3.473730 1 C s
46 -3.081229 2 C pz 44 -2.885569 2 C px
17 2.351203 1 C pz 13 -2.249272 1 C pz
295 -2.007935 13 H s 305 2.004734 14 H s
237 -1.948218 10 C s 304 -1.940100 14 H s
Vector 97 Occ=0.000000D+00 E= 5.236615D-01
MO Center= -1.0D+00, 1.2D+00, 1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.208168 2 C s 14 -2.636858 1 C s
71 1.753476 3 C pz 304 1.493263 14 H s
44 -1.404628 2 C px 294 -1.358883 13 H s
237 -1.190313 10 C s 75 -1.157515 3 C pz
136 -1.023486 6 C s 13 0.951239 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.302748D-01
MO Center= -4.4D-01, 1.3D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.305171 2 C s 14 -18.103970 1 C s
44 -11.327564 2 C px 136 -9.794610 6 C s
237 -8.713408 10 C s 45 -6.638086 2 C py
101 6.439703 4 N s 200 6.441801 8 N py
140 -6.359357 6 C s 198 6.306698 8 N s
Vector 99 Occ=0.000000D+00 E= 5.361940D-01
MO Center= -5.4D-01, 8.9D-01, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.359160 10 C s 73 -9.092122 3 C px
101 8.607625 4 N s 140 7.839258 6 C s
68 -7.506655 3 C s 198 -7.254703 8 N s
136 6.184850 6 C s 314 -4.910351 15 H s
45 -4.691970 2 C py 103 4.662974 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573140D-01
MO Center= -2.1D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.621499 2 C s 10 -19.131305 1 C s
14 -19.141447 1 C s 237 -10.123259 10 C s
44 -8.265021 2 C px 101 -6.194444 4 N s
72 6.115650 3 C s 6 5.958676 1 C s
68 5.108113 3 C s 239 -4.861317 10 C py
Vector 101 Occ=0.000000D+00 E= 5.655123D-01
MO Center= -2.1D-01, -1.3D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.105120 2 C s 14 -11.103857 1 C s
101 -9.705947 4 N s 44 -9.004640 2 C px
198 -8.467087 8 N s 238 7.522966 10 C px
68 6.121326 3 C s 72 5.980000 3 C s
233 5.818520 10 C s 200 5.355974 8 N py
Vector 102 Occ=0.000000D+00 E= 5.737884D-01
MO Center= -9.1D-01, -3.8D-01, 5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.329910 2 C s 13 2.202618 1 C pz
305 -2.113598 14 H s 295 1.958887 13 H s
14 -1.775832 1 C s 294 -1.746178 13 H s
44 -1.697518 2 C px 101 -1.697675 4 N s
198 -1.560962 8 N s 238 1.332780 10 C px
Vector 103 Occ=0.000000D+00 E= 5.843655D-01
MO Center= -3.9D-01, -6.7D-02, 1.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.729128 2 C s 13 -2.355336 1 C pz
14 -2.308843 1 C s 44 -1.683791 2 C px
46 1.669263 2 C pz 304 -1.649932 14 H s
139 -1.570696 6 C pz 295 -1.360084 13 H s
101 -1.276790 4 N s 198 -1.281484 8 N s
Vector 104 Occ=0.000000D+00 E= 5.916663D-01
MO Center= -1.3D+00, -1.4D-01, 8.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.288356 10 C s 198 -8.066288 8 N s
39 -6.943629 2 C s 12 3.346830 1 C py
136 3.224985 6 C s 238 2.972566 10 C px
229 -2.859926 10 C s 194 -2.661133 8 N s
140 2.266387 6 C s 284 -2.111664 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002184D-01
MO Center= -7.8D-01, 1.7D+00, 7.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.057899 3 C s 74 10.603779 3 C py
101 -8.330787 4 N s 14 7.723215 1 C s
237 7.748765 10 C s 43 -7.261430 2 C s
140 7.283243 6 C s 314 -6.910518 15 H s
315 -6.387192 15 H s 136 5.503649 6 C s
Vector 106 Occ=0.000000D+00 E= 6.108439D-01
MO Center= 1.9D-01, 2.4D-01, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.207127 2 C s 136 -2.055257 6 C s
14 -1.674461 1 C s 236 1.482236 10 C pz
74 1.368325 3 C py 199 -1.302723 8 N px
101 1.233290 4 N s 102 1.113087 4 N px
139 1.113193 6 C pz 315 -1.051864 15 H s
Vector 107 Occ=0.000000D+00 E= 6.142339D-01
MO Center= -4.4D-01, 1.0D-01, 6.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.657483 6 C s 14 15.297169 1 C s
43 -15.260546 2 C s 39 -9.546994 2 C s
198 -8.239814 8 N s 237 7.768888 10 C s
10 7.157436 1 C s 45 6.282765 2 C py
101 -5.669432 4 N s 44 5.275967 2 C px
Vector 108 Occ=0.000000D+00 E= 6.234280D-01
MO Center= -8.2D-01, 3.1D-01, -3.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.185458 2 C s 14 -2.893051 1 C s
46 -1.953212 2 C pz 42 1.892600 2 C pz
237 -1.528435 10 C s 44 -1.359326 2 C px
236 -1.214299 10 C pz 199 -1.182860 8 N px
72 1.078365 3 C s 103 -1.080901 4 N py
Vector 109 Occ=0.000000D+00 E= 6.331728D-01
MO Center= 8.3D-01, 4.9D-01, 4.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.354005 2 C s 14 -13.657812 1 C s
136 -8.635203 6 C s 199 -8.207510 8 N px
102 7.531155 4 N px 237 -7.191278 10 C s
44 -7.031609 2 C px 142 -7.041328 6 C py
72 6.805905 3 C s 216 5.773609 9 H s
Vector 110 Occ=0.000000D+00 E= 6.415055D-01
MO Center= 7.1D-01, 2.6D-01, -6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.262260 6 C s 10 -9.943420 1 C s
39 9.971041 2 C s 14 -8.538507 1 C s
140 7.614532 6 C s 169 -5.766240 7 O s
132 -5.570953 6 C s 238 -3.998510 10 C px
200 -3.457697 8 N py 304 3.428363 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568759D-01
MO Center= 1.5D-01, 1.1D-01, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.290474 10 C s 43 12.666492 2 C s
68 9.016299 3 C s 101 -7.936882 4 N s
238 7.048623 10 C px 72 4.999392 3 C s
198 -4.526917 8 N s 229 -4.438001 10 C s
44 -4.397829 2 C px 199 4.155590 8 N px
Vector 112 Occ=0.000000D+00 E= 6.691608D-01
MO Center= -5.9D-01, -2.6D-01, 6.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.447801 2 C s 10 9.303748 1 C s
266 -6.370407 11 O s 233 5.850490 10 C s
74 5.781219 3 C py 40 4.701593 2 C px
45 -3.977378 2 C py 68 3.906185 3 C s
234 -3.770483 10 C px 314 -3.632973 15 H s
Vector 113 Occ=0.000000D+00 E= 6.837688D-01
MO Center= -4.5D-01, -6.3D-02, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.202213 10 C s 39 10.663381 2 C s
14 -6.811308 1 C s 200 6.699604 8 N py
44 6.232812 2 C px 103 6.066936 4 N py
119 -5.582256 5 H s 140 -4.974879 6 C s
216 4.954057 9 H s 40 4.800028 2 C px
Vector 114 Occ=0.000000D+00 E= 6.915378D-01
MO Center= 2.9D-01, 8.3D-01, -2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 3.093987 2 C px 68 -2.889030 3 C s
39 2.307114 2 C s 304 1.934854 14 H s
233 -1.711600 10 C s 137 -1.689372 6 C px
14 -1.570558 1 C s 140 -1.538715 6 C s
42 -1.523999 2 C pz 41 1.468644 2 C py
Vector 115 Occ=0.000000D+00 E= 6.964428D-01
MO Center= -3.3D-01, 3.0D-01, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.403070 8 N py 216 7.777005 9 H s
68 7.020111 3 C s 103 6.739947 4 N py
238 6.581323 10 C px 119 -6.291279 5 H s
10 -5.681108 1 C s 101 5.429656 4 N s
233 -5.379762 10 C s 44 -5.116848 2 C px
Vector 116 Occ=0.000000D+00 E= 7.109313D-01
MO Center= 3.1D-01, -6.1D-01, -2.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.851540 2 C pz 201 1.721736 8 N pz
240 -1.545032 10 C pz 139 -1.042435 6 C pz
17 -0.976479 1 C pz 13 0.960151 1 C pz
295 0.869846 13 H s 305 -0.786930 14 H s
143 -0.752972 6 C pz 42 -0.688920 2 C pz
Vector 117 Occ=0.000000D+00 E= 7.120802D-01
MO Center= 3.3D-01, -1.1D-01, -2.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.794997 8 N s 39 7.823552 2 C s
140 -6.433997 6 C s 68 -5.655385 3 C s
101 -5.481011 4 N s 41 5.451155 2 C py
70 4.685826 3 C py 97 -4.673227 4 N s
10 -3.913787 1 C s 138 3.808886 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350950D-01
MO Center= 7.6D-01, 2.7D-01, -4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.731810 1 C s 43 -18.399128 2 C s
140 -13.624723 6 C s 237 12.842746 10 C s
44 11.253387 2 C px 198 -6.576977 8 N s
101 6.328640 4 N s 233 6.298942 10 C s
68 5.402145 3 C s 15 5.368684 1 C px
Vector 119 Occ=0.000000D+00 E= 7.510169D-01
MO Center= 9.7D-02, -6.8D-02, 1.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.028750 2 C s 68 -12.694202 3 C s
43 12.040848 2 C s 198 -7.623093 8 N s
40 7.360011 2 C px 103 -7.387088 4 N py
97 6.811025 4 N s 235 -6.698248 10 C py
72 5.825630 3 C s 74 5.748940 3 C py
Vector 120 Occ=0.000000D+00 E= 7.709193D-01
MO Center= 3.9D-01, 1.3D-02, -5.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.390416 8 N s 46 -1.221954 2 C pz
201 -1.112201 8 N pz 240 1.104588 10 C pz
68 1.069606 3 C s 17 1.061280 1 C pz
101 -1.029345 4 N s 154 -0.964760 6 C dyz
295 -0.838795 13 H s 39 -0.823710 2 C s
Vector 121 Occ=0.000000D+00 E= 7.776734D-01
MO Center= 3.3D-01, 1.2D+00, -6.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.080872 4 N pz 100 -1.148494 4 N pz
42 1.112671 2 C pz 75 -1.083399 3 C pz
71 -1.031752 3 C pz 101 -1.013078 4 N s
143 -0.904488 6 C pz 198 0.871527 8 N s
236 -0.764913 10 C pz 201 0.756578 8 N pz
Vector 122 Occ=0.000000D+00 E= 7.918013D-01
MO Center= 4.6D-01, 6.4D-01, 4.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.254808 8 N s 101 14.177683 4 N s
68 -9.746038 3 C s 103 -8.655582 4 N py
97 -8.119240 4 N s 233 5.860396 10 C s
45 -5.788041 2 C py 199 5.335439 8 N px
119 5.287534 5 H s 70 5.162808 3 C py
Vector 123 Occ=0.000000D+00 E= 8.102979D-01
MO Center= 7.8D-02, -1.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.747671 1 C s 43 -7.937290 2 C s
10 -4.841930 1 C s 101 -4.250683 4 N s
44 4.044875 2 C px 39 3.822102 2 C s
237 3.619278 10 C s 40 -3.142370 2 C px
97 2.833161 4 N s 169 2.798339 7 O s
Vector 124 Occ=0.000000D+00 E= 8.124491D-01
MO Center= -1.5D-01, 3.2D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.902807 1 C s 43 -14.767665 2 C s
39 9.319367 2 C s 10 -8.635229 1 C s
237 7.660030 10 C s 44 7.599562 2 C px
101 -6.764299 4 N s 97 5.801209 4 N s
233 -5.649207 10 C s 136 -5.122912 6 C s
Vector 125 Occ=0.000000D+00 E= 8.335219D-01
MO Center= -1.6D+00, 2.2D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.650987 10 C s 198 -1.322057 8 N s
101 1.272473 4 N s 97 -1.059488 4 N s
41 0.957292 2 C py 200 -0.876582 8 N py
194 0.829102 8 N s 42 -0.748858 2 C pz
140 0.750640 6 C s 249 -0.743784 10 C dxz
Vector 126 Occ=0.000000D+00 E= 8.408840D-01
MO Center= -2.3D-01, 1.1D-01, 2.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.263926 2 C s 233 -10.633997 10 C s
140 -6.243422 6 C s 14 6.156504 1 C s
10 -4.871122 1 C s 97 4.573277 4 N s
73 4.263816 3 C px 169 -3.840435 7 O s
41 -3.801028 2 C py 200 3.772823 8 N py
Vector 127 Occ=0.000000D+00 E= 8.585135D-01
MO Center= -3.0D-01, 6.0D-01, 1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.853536 1 C s 69 -6.905702 3 C px
39 -6.531617 2 C s 138 5.990809 6 C py
234 5.494203 10 C px 198 5.404182 8 N s
41 -4.929277 2 C py 98 -4.526558 4 N px
40 4.156267 2 C px 43 3.993402 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931803D-01
MO Center= -6.9D-01, 2.4D-01, 5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.000391 1 C s 152 0.908389 6 C dxz
43 -0.886504 2 C s 100 -0.889423 4 N pz
235 0.752118 10 C py 249 0.653268 10 C dxz
262 0.617977 11 O s 84 0.609842 3 C dxz
104 0.611749 4 N pz 39 -0.548578 2 C s
Vector 129 Occ=0.000000D+00 E= 9.024711D-01
MO Center= 1.1D-01, -1.1D-01, -3.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.971948 8 N s 10 8.507172 1 C s
97 7.834130 4 N s 266 6.014322 11 O s
262 5.583611 11 O s 235 5.540124 10 C py
233 -4.934879 10 C s 39 -4.585759 2 C s
138 -4.432595 6 C py 234 4.277967 10 C px
Vector 130 Occ=0.000000D+00 E= 9.177846D-01
MO Center= -4.0D-01, -9.2D-02, 2.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.307238 8 N s 14 5.950828 1 C s
138 4.506240 6 C py 43 -4.189821 2 C s
237 4.021162 10 C s 97 -3.690841 4 N s
233 -3.670368 10 C s 40 3.526656 2 C px
234 -3.455736 10 C px 199 3.092812 8 N px
Vector 131 Occ=0.000000D+00 E= 9.472301D-01
MO Center= 8.3D-02, -2.7D-01, -9.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.240920 1 C s 43 -12.980928 2 C s
194 12.304795 8 N s 39 -9.774875 2 C s
234 -8.766952 10 C px 136 -7.638321 6 C s
137 7.501109 6 C px 44 6.882098 2 C px
140 -6.882549 6 C s 10 6.718434 1 C s
Vector 132 Occ=0.000000D+00 E= 9.672317D-01
MO Center= -1.2D+00, 5.2D-01, 9.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.914551 2 C pz 71 -1.505542 3 C pz
86 1.303715 3 C dyz 100 1.113026 4 N pz
13 -0.815640 1 C pz 236 -0.809127 10 C pz
233 -0.589487 10 C s 197 0.578017 8 N pz
303 -0.578012 14 H s 293 0.570178 13 H s
Vector 133 Occ=0.000000D+00 E= 9.927328D-01
MO Center= -8.8D-02, 2.4D-01, -6.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.011199 8 N pz 71 1.320345 3 C pz
154 1.308826 6 C dyz 100 -1.102535 4 N pz
13 0.927483 1 C pz 249 -0.901316 10 C dxz
28 -0.895459 1 C dyz 14 -0.811808 1 C s
321 -0.800756 15 H pz 303 0.729207 14 H s
Vector 134 Occ=0.000000D+00 E= 9.989723D-01
MO Center= -6.0D-01, 7.0D-01, 4.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.904364 3 C s 97 -10.826349 4 N s
40 -9.393140 2 C px 39 -6.575264 2 C s
234 5.730293 10 C px 41 -5.277171 2 C py
43 5.055400 2 C s 70 -4.944856 3 C py
14 -4.171172 1 C s 169 -4.036049 7 O s
Vector 135 Occ=0.000000D+00 E= 1.018938D+00
MO Center= -6.3D-01, 4.0D-01, 3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.371387 10 C s 10 -8.213731 1 C s
97 -7.017275 4 N s 40 -6.764917 2 C px
136 6.594347 6 C s 69 6.399669 3 C px
41 6.224446 2 C py 68 5.819120 3 C s
235 4.338029 10 C py 102 3.351597 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047393D+00
MO Center= -6.6D-01, 1.1D-01, 7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.776051 1 C s 251 -1.724423 10 C dyz
40 1.664973 2 C px 233 -1.494412 10 C s
42 1.223686 2 C pz 194 1.076652 8 N s
236 -1.074886 10 C pz 28 -1.028257 1 C dyz
43 -0.910969 2 C s 57 -0.828704 2 C dyz
Vector 137 Occ=0.000000D+00 E= 1.048500D+00
MO Center= -1.2D+00, -1.3D-01, 6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.986601 2 C px 10 9.301413 1 C s
233 -8.109933 10 C s 194 6.556829 8 N s
68 -6.028557 3 C s 235 -5.125573 10 C py
39 4.342463 2 C s 70 4.204891 3 C py
43 -3.674306 2 C s 169 3.593098 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066649D+00
MO Center= 2.7D-01, -2.2D-01, -2.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.761183 1 C pz 100 -1.450539 4 N pz
42 -1.204533 2 C pz 197 -1.103945 8 N pz
168 1.012079 7 O pz 265 0.972844 11 O pz
71 0.864631 3 C pz 139 0.845039 6 C pz
172 -0.838997 7 O pz 152 -0.829848 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094669D+00
MO Center= 4.3D-01, 3.6D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.487135 3 C s 40 -6.512495 2 C px
266 6.073200 11 O s 10 -5.846513 1 C s
70 -5.612241 3 C py 39 -5.534732 2 C s
169 -5.264632 7 O s 238 5.062916 10 C px
235 4.951990 10 C py 140 -4.856400 6 C s
Vector 140 Occ=0.000000D+00 E= 1.105665D+00
MO Center= 3.3D-01, -6.0D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.276237 6 C s 39 -5.960533 2 C s
235 4.157562 10 C py 266 3.343791 11 O s
169 -2.929245 7 O s 141 2.580463 6 C px
196 -2.355182 8 N py 140 -2.273554 6 C s
239 2.228815 10 C py 41 2.217372 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109885D+00
MO Center= -8.8D-01, 1.4D-01, 1.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.274514 1 C pz 293 -1.543045 13 H s
303 1.467872 14 H s 100 1.414768 4 N pz
28 -1.338433 1 C dyz 17 -1.062663 1 C pz
265 0.913246 11 O pz 240 0.895331 10 C pz
152 0.828919 6 C dxz 269 -0.812537 11 O pz
Vector 142 Occ=0.000000D+00 E= 1.116773D+00
MO Center= 6.4D-01, 2.5D-01, -7.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.637965 10 C s 39 -7.882597 2 C s
235 4.428456 10 C py 41 4.154625 2 C py
40 -4.126401 2 C px 43 -3.839699 2 C s
262 -3.231145 11 O s 10 -3.185996 1 C s
165 2.732846 7 O s 198 -2.606856 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123065D+00
MO Center= -4.7D-02, 5.9D-01, 1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.961239 2 C s 68 -1.430426 3 C s
70 1.302939 3 C py 69 1.209306 3 C px
13 -1.182600 1 C pz 165 -1.056894 7 O s
168 1.051356 7 O pz 262 1.036612 11 O s
84 -1.018163 3 C dxz 26 -0.958200 1 C dxz
Vector 144 Occ=0.000000D+00 E= 1.135942D+00
MO Center= 4.1D-02, -2.0D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.353131 3 C s 43 6.510684 2 C s
41 -5.553479 2 C py 39 -5.414481 2 C s
136 4.901316 6 C s 235 -4.914346 10 C py
233 -4.787821 10 C s 70 -4.629481 3 C py
14 -4.171360 1 C s 99 4.024653 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140627D+00
MO Center= -2.5D-01, -1.0D+00, -6.8D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.545387 10 C s 136 8.969144 6 C s
194 -8.249985 8 N s 97 -7.917879 4 N s
266 -5.047411 11 O s 39 -4.698120 2 C s
137 -4.330382 6 C px 196 -3.758673 8 N py
41 3.728642 2 C py 69 3.419526 3 C px
Vector 146 Occ=0.000000D+00 E= 1.172245D+00
MO Center= 1.2D+00, 7.4D-02, -5.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.528925 2 C s 168 1.415930 7 O pz
240 -1.337826 10 C pz 197 1.288412 8 N pz
139 -1.191922 6 C pz 46 1.177065 2 C pz
39 1.042770 2 C s 172 -0.973863 7 O pz
13 0.960408 1 C pz 100 0.952581 4 N pz
Vector 147 Occ=0.000000D+00 E= 1.180186D+00
MO Center= 1.1D+00, 5.5D-02, -9.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.073062 2 C s 43 5.409015 2 C s
41 5.067157 2 C py 233 -4.367464 10 C s
194 4.296950 8 N s 69 4.193816 3 C px
73 3.630557 3 C px 169 -3.556481 7 O s
142 -3.401655 6 C py 102 3.304978 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189839D+00
MO Center= -6.4D-01, 2.5D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.524331 1 C s 43 -18.896201 2 C s
136 -9.511683 6 C s 237 8.620741 10 C s
39 8.524645 2 C s 44 7.888383 2 C px
10 7.470442 1 C s 97 7.397452 4 N s
165 6.850085 7 O s 233 -6.371829 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190610D+00
MO Center= -1.0D+00, -1.0D+00, 7.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.247779 1 C s 43 -5.958584 2 C s
233 -2.826606 10 C s 237 2.832077 10 C s
39 2.694235 2 C s 44 2.654374 2 C px
136 -2.571600 6 C s 10 2.522989 1 C s
13 2.423149 1 C pz 97 2.152947 4 N s
Vector 150 Occ=0.000000D+00 E= 1.215928D+00
MO Center= -1.8D-01, 3.3D-01, 1.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.434453 2 C s 14 20.810608 1 C s
136 11.305250 6 C s 237 10.397730 10 C s
44 9.456291 2 C px 97 -8.333510 4 N s
194 -7.284200 8 N s 233 7.109782 10 C s
10 5.761354 1 C s 41 5.377173 2 C py
Vector 151 Occ=0.000000D+00 E= 1.229940D+00
MO Center= -1.2D+00, -3.5D-01, 6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.103811 2 C s 233 13.979040 10 C s
14 -13.041900 1 C s 10 -9.276009 1 C s
44 -7.358493 2 C px 235 6.863079 10 C py
237 -6.856253 10 C s 41 6.775347 2 C py
40 -5.444089 2 C px 238 5.123957 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234108D+00
MO Center= -9.4D-01, 1.4D-01, 3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.000522 2 C s 233 -2.988611 10 C s
43 1.962705 2 C s 14 -1.724881 1 C s
57 1.630541 2 C dyz 68 -1.505730 3 C s
136 -1.480377 6 C s 86 1.332303 3 C dyz
26 -1.295226 1 C dxz 235 -1.220496 10 C py
Vector 153 Occ=0.000000D+00 E= 1.238793D+00
MO Center= -3.9D-01, 7.0D-02, 5.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.821427 2 C s 39 19.607705 2 C s
14 -17.018199 1 C s 233 -15.834743 10 C s
136 -12.967222 6 C s 97 9.520415 4 N s
44 -8.817240 2 C px 237 -8.762684 10 C s
68 -6.938355 3 C s 70 6.675165 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256273D+00
MO Center= -7.0D-01, 2.0D-01, 3.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.042076 10 C s 39 9.623646 2 C s
43 -7.303521 2 C s 14 6.026317 1 C s
68 -5.754650 3 C s 41 -5.293404 2 C py
235 -4.441026 10 C py 44 4.018913 2 C px
64 3.433864 3 C s 97 -3.391010 4 N s
Vector 155 Occ=0.000000D+00 E= 1.275477D+00
MO Center= -5.9D-01, 7.1D-01, 8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.238813 3 C s 39 -12.024099 2 C s
194 -10.578629 8 N s 70 -10.452150 3 C py
40 -9.867601 2 C px 41 -9.377928 2 C py
97 -9.328939 4 N s 101 -9.174192 4 N s
234 6.568891 10 C px 98 6.475742 4 N px
Vector 156 Occ=0.000000D+00 E= 1.280926D+00
MO Center= -7.0D-01, -1.2D-01, 6.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.755719 2 C s 43 6.644886 2 C s
136 -6.668388 6 C s 262 -6.162262 11 O s
233 5.976220 10 C s 68 -5.784150 3 C s
69 5.730888 3 C px 140 -5.681278 6 C s
238 5.706188 10 C px 98 5.439502 4 N px
Vector 157 Occ=0.000000D+00 E= 1.303338D+00
MO Center= -1.0D+00, -5.6D-02, 6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.154178 1 C pz 68 -1.674024 3 C s
55 1.601734 2 C dxz 97 1.424637 4 N s
194 1.317829 8 N s 57 -1.297738 2 C dyz
304 1.155815 14 H s 234 -1.138775 10 C px
294 -1.036009 13 H s 101 0.948702 4 N s
Vector 158 Occ=0.000000D+00 E= 1.313578D+00
MO Center= -7.2D-01, -2.2D-01, 5.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.705835 2 C s 136 -10.229063 6 C s
233 9.412132 10 C s 194 7.334623 8 N s
68 -5.427107 3 C s 196 5.089612 8 N py
235 -4.887794 10 C py 262 -4.457611 11 O s
43 3.913694 2 C s 70 3.717507 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340648D+00
MO Center= -5.6D-01, 3.8D-01, 3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.537828 10 C s 43 10.992098 2 C s
68 -8.370318 3 C s 41 7.276504 2 C py
136 -5.972704 6 C s 165 5.484565 7 O s
14 -5.234621 1 C s 103 -4.668324 4 N py
44 -4.339428 2 C px 69 4.287428 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351968D+00
MO Center= 1.1D-01, 1.5D-01, -1.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.072469 2 C s 138 -5.462344 6 C py
69 4.930376 3 C px 41 4.743307 2 C py
99 -4.685196 4 N py 137 4.372368 6 C px
199 -4.326258 8 N px 98 4.218872 4 N px
233 -4.142763 10 C s 10 -3.829746 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373624D+00
MO Center= -2.6D-01, -4.7D-02, 2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.271656 1 C dyz 39 2.260165 2 C s
212 -1.228359 8 N dyz 26 -1.218611 1 C dxz
46 -1.013868 2 C pz 17 0.942811 1 C pz
210 -0.873859 8 N dxz 293 0.837716 13 H s
291 -0.807356 12 H pz 305 0.774950 14 H s
Vector 162 Occ=0.000000D+00 E= 1.379787D+00
MO Center= -2.8D-01, 5.7D-01, 1.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.666383 6 C s 43 -9.055374 2 C s
262 7.889063 11 O s 233 6.857824 10 C s
235 6.740076 10 C py 68 -5.055832 3 C s
14 4.843740 1 C s 165 -4.610118 7 O s
40 -4.265880 2 C px 39 3.866860 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397092D+00
MO Center= 3.9D-01, 9.6D-01, -2.4D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.152454 3 C s 233 -9.038687 10 C s
119 -6.136570 5 H s 102 5.519430 4 N px
195 -5.401618 8 N px 234 -4.092385 10 C px
199 -3.626255 8 N px 103 3.382839 4 N py
64 -3.343412 3 C s 98 3.289381 4 N px
Vector 164 Occ=0.000000D+00 E= 1.411939D+00
MO Center= -3.7D-01, -3.4D-01, 6.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.765189 3 C s 136 7.669226 6 C s
39 7.583420 2 C s 43 -6.150905 2 C s
137 -5.159618 6 C px 262 -5.011737 11 O s
235 -4.740891 10 C py 216 -4.677141 9 H s
69 -3.966992 3 C px 165 3.805551 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426618D+00
MO Center= -1.7D+00, -6.9D-02, 4.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.507962 1 C pz 28 -2.492540 1 C dyz
293 -2.486067 13 H s 303 2.491938 14 H s
304 1.827896 14 H s 9 1.696391 1 C pz
137 1.555293 6 C px 294 -1.515160 13 H s
301 1.397031 13 H pz 311 1.364912 14 H pz
Vector 166 Occ=0.000000D+00 E= 1.446963D+00
MO Center= -5.8D-01, 1.5D-03, 3.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.269504 2 C s 216 -4.528754 9 H s
233 4.504492 10 C s 14 -4.160308 1 C s
45 -3.765693 2 C py 198 3.699931 8 N s
68 3.605751 3 C s 195 3.402388 8 N px
136 -3.382415 6 C s 39 -3.272332 2 C s
Vector 167 Occ=0.000000D+00 E= 1.454924D+00
MO Center= -2.7D-01, 2.4D-01, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.087582 2 C px 136 11.442965 6 C s
39 9.117387 2 C s 97 8.918772 4 N s
235 -7.466106 10 C py 68 -7.297400 3 C s
70 7.236984 3 C py 194 6.396114 8 N s
266 -6.105353 11 O s 233 5.990855 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468507D+00
MO Center= -7.7D-01, 3.6D-03, 4.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.987294 3 C s 136 8.753077 6 C s
101 -8.032301 4 N s 39 -6.712066 2 C s
10 5.374634 1 C s 97 -5.381115 4 N s
233 4.786143 10 C s 41 -3.881962 2 C py
195 -3.849516 8 N px 64 -3.633361 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480706D+00
MO Center= -2.7D-01, 3.1D-01, 2.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.996299 2 C dyz 26 1.891459 1 C dxz
28 -1.820351 1 C dyz 84 1.667062 3 C dxz
86 1.441889 3 C dyz 55 1.405146 2 C dxz
43 -1.347710 2 C s 113 1.210731 4 N dxz
14 1.085968 1 C s 10 0.877624 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486211D+00
MO Center= -6.8D-01, 8.3D-01, 6.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.870985 1 C s 43 -7.674923 2 C s
10 6.994564 1 C s 136 -6.489553 6 C s
39 6.454446 2 C s 74 5.925467 3 C py
103 -5.661008 4 N py 68 -5.538217 3 C s
70 5.076442 3 C py 119 4.832367 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492350D+00
MO Center= -2.5D-01, 5.3D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.605658 1 C s 68 2.335117 3 C s
14 2.252769 1 C s 233 2.158421 10 C s
303 2.168033 14 H s 28 -2.118720 1 C dyz
39 -2.044378 2 C s 43 -1.982782 2 C s
293 -1.761285 13 H s 13 1.553042 1 C pz
Vector 172 Occ=0.000000D+00 E= 1.511075D+00
MO Center= -1.1D+00, 2.1D-01, 8.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.621327 2 C s 68 -13.848155 3 C s
233 -13.078913 10 C s 10 -12.352511 1 C s
195 -5.680633 8 N px 40 5.386704 2 C px
6 4.313394 1 C s 70 4.095148 3 C py
29 4.059590 1 C dzz 198 3.954300 8 N s
Vector 173 Occ=0.000000D+00 E= 1.519216D+00
MO Center= 1.6D-01, 1.1D-01, -3.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.018983 8 N s 233 -6.277387 10 C s
97 -4.329572 4 N s 194 4.277092 8 N s
101 -3.390457 4 N s 14 -3.296417 1 C s
234 -2.853778 10 C px 237 -2.737798 10 C s
69 2.570432 3 C px 10 -2.378181 1 C s
Vector 174 Occ=0.000000D+00 E= 1.524252D+00
MO Center= 1.4D-01, -1.7D-01, -6.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.410736 2 C s 68 -11.166930 3 C s
198 -9.681927 8 N s 97 7.674428 4 N s
101 6.899431 4 N s 194 -5.977088 8 N s
40 5.804029 2 C px 138 -5.456199 6 C py
70 5.022734 3 C py 14 3.907759 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533279D+00
MO Center= 6.3D-01, 3.6D-01, -4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.743414 6 C s 137 -12.244859 6 C px
165 11.113246 7 O s 97 -9.800899 4 N s
101 -8.418020 4 N s 194 -8.411254 8 N s
68 7.406031 3 C s 195 6.652913 8 N px
99 6.451052 4 N py 132 -5.776595 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565679D+00
MO Center= -1.7D-01, 4.1D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.449260 4 N px 41 8.187273 2 C py
233 8.156674 10 C s 69 7.900619 3 C px
235 6.116926 10 C py 138 -5.452170 6 C py
14 -4.758416 1 C s 140 4.374965 6 C s
40 -4.035625 2 C px 99 -3.792828 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591747D+00
MO Center= -1.1D+00, 6.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.289097 8 N s 98 -6.119714 4 N px
234 -6.043303 10 C px 41 5.455939 2 C py
40 4.522823 2 C px 140 -4.395809 6 C s
195 -4.137828 8 N px 165 -3.955939 7 O s
262 -3.896803 11 O s 64 -3.804840 3 C s
Vector 178 Occ=0.000000D+00 E= 1.619219D+00
MO Center= -4.1D-01, 5.1D-01, 6.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.135994 2 C s 26 -2.771688 1 C dxz
55 -2.733376 2 C dxz 68 -2.157051 3 C s
233 -1.976027 10 C s 86 -1.924112 3 C dyz
235 -1.608641 10 C py 40 1.454236 2 C px
293 -1.377351 13 H s 84 1.341961 3 C dxz
Vector 179 Occ=0.000000D+00 E= 1.619592D+00
MO Center= -1.2D+00, 1.4D-01, 6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.001997 10 C s 39 -6.040206 2 C s
40 -5.981242 2 C px 235 5.800531 10 C py
10 -5.493999 1 C s 68 5.034254 3 C s
14 5.006593 1 C s 262 4.760293 11 O s
119 3.196632 5 H s 27 3.144597 1 C dyy
Vector 180 Occ=0.000000D+00 E= 1.637135D+00
MO Center= -1.1D+00, -2.5D-01, 4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.622088 2 C s 233 -16.504447 10 C s
68 -15.739138 3 C s 235 -13.018456 10 C py
40 12.650180 2 C px 262 -11.693856 11 O s
194 10.637283 8 N s 198 8.015837 8 N s
234 -7.319511 10 C px 196 6.590534 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675966D+00
MO Center= -2.9D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.388263 1 C s 43 -12.407317 2 C s
237 7.510024 10 C s 99 6.493233 4 N py
140 -6.097621 6 C s 137 -5.891999 6 C px
44 4.836959 2 C px 196 -4.072747 8 N py
136 3.984865 6 C s 6 3.754814 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739077D+00
MO Center= 1.1D+00, 3.6D-01, -7.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.270429 6 C s 194 -7.195148 8 N s
137 -6.747005 6 C px 97 -6.451458 4 N s
68 5.998880 3 C s 99 5.550404 4 N py
140 4.906854 6 C s 196 -4.539245 8 N py
14 -4.182173 1 C s 198 -4.181502 8 N s
Vector 183 Occ=0.000000D+00 E= 1.775072D+00
MO Center= 4.9D-01, -7.3D-01, -2.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.426593 2 C s 249 1.313327 10 C dxz
154 -1.272502 6 C dyz 10 -1.203682 1 C s
278 -1.166967 11 O dxz 183 1.092548 7 O dyz
194 1.092723 8 N s 233 -1.059082 10 C s
57 -1.043277 2 C dyz 235 -0.854738 10 C py
Vector 184 Occ=0.000000D+00 E= 1.781955D+00
MO Center= -3.4D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.193963 1 C s 233 -5.869318 10 C s
195 -4.766598 8 N px 39 -4.563886 2 C s
137 4.457842 6 C px 41 -4.149677 2 C py
196 3.863207 8 N py 215 3.709327 9 H s
136 -3.634195 6 C s 194 3.450349 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786558D+00
MO Center= 2.1D-01, -1.2D-01, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.459340 2 C s 233 -7.544701 10 C s
196 6.317047 8 N py 235 -5.609065 10 C py
98 4.836375 4 N px 64 4.207664 3 C s
215 4.110213 9 H s 85 3.672791 3 C dyy
10 -3.607142 1 C s 216 3.520650 9 H s
Vector 186 Occ=0.000000D+00 E= 1.835146D+00
MO Center= 3.4D-01, -1.2D-01, -2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.679044 10 C px 195 5.909980 8 N px
41 -5.865288 2 C py 138 5.771252 6 C py
14 -5.603509 1 C s 43 5.602702 2 C s
196 4.668143 8 N py 233 -3.902772 10 C s
235 -3.837405 10 C py 69 -3.784926 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851309D+00
MO Center= 3.8D-01, -3.5D-01, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.256977 8 N s 97 -5.570191 4 N s
43 -3.964470 2 C s 14 3.323667 1 C s
233 -3.128241 10 C s 41 -2.559370 2 C py
216 -2.337848 9 H s 200 -2.174048 8 N py
190 -2.103137 8 N s 213 -2.058722 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928060D+00
MO Center= -6.8D-01, 7.1D-01, 5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.736762 1 C s 194 6.767080 8 N s
97 -4.936291 4 N s 41 4.669553 2 C py
14 4.565449 1 C s 56 3.861142 2 C dyy
82 -3.737008 3 C dxx 69 3.580972 3 C px
43 -3.313486 2 C s 6 -3.113399 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985543D+00
MO Center= 7.8D-01, -2.5D-01, -5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.149814 6 C dyz 249 1.930676 10 C dxz
57 -1.733905 2 C dyz 210 1.675311 8 N dxz
113 -1.418806 4 N dxz 84 -1.317739 3 C dxz
183 -1.087412 7 O dyz 212 0.880488 8 N dyz
86 -0.699497 3 C dyz 278 -0.701418 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.010759D+00
MO Center= 8.0D-01, 6.1D-01, -4.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.281678 4 N s 194 9.747226 8 N s
68 -7.876049 3 C s 39 7.190970 2 C s
233 -7.169132 10 C s 136 -5.437617 6 C s
14 4.802343 1 C s 137 4.729776 6 C px
101 -4.210860 4 N s 93 -4.018460 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038692D+00
MO Center= 3.1D-01, 4.2D-01, -9.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.922463 8 N s 14 9.508869 1 C s
43 -8.903008 2 C s 97 -6.357688 4 N s
198 -4.813054 8 N s 237 4.570300 10 C s
85 3.314643 3 C dyy 44 3.262522 2 C px
41 -3.098918 2 C py 138 2.854190 6 C py
Vector 192 Occ=0.000000D+00 E= 2.066746D+00
MO Center= 2.5D-01, -7.6D-02, -7.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 22.377510 8 N s 97 15.334905 4 N s
68 -13.189850 3 C s 136 -9.457267 6 C s
40 9.381469 2 C px 39 9.261188 2 C s
137 6.981959 6 C px 233 -6.159057 10 C s
70 6.082608 3 C py 235 -5.699679 10 C py
Vector 193 Occ=0.000000D+00 E= 2.088708D+00
MO Center= 1.5D+00, -9.8D-02, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.905735 8 N s 97 4.153904 4 N s
68 -3.984175 3 C s 136 -2.794422 6 C s
39 2.753412 2 C s 40 2.766323 2 C px
152 2.315067 6 C dxz 137 2.029665 6 C px
233 -1.882247 10 C s 70 1.867013 3 C py
Vector 194 Occ=0.000000D+00 E= 2.126491D+00
MO Center= -1.9D-01, -1.1D+00, 1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.554427 8 N s 68 -2.892743 3 C s
97 2.783003 4 N s 251 -2.575095 10 C dyz
39 2.021971 2 C s 136 -1.916653 6 C s
280 -1.751718 11 O dyz 40 1.629793 2 C px
55 1.549135 2 C dxz 137 1.546521 6 C px
Vector 195 Occ=0.000000D+00 E= 2.133301D+00
MO Center= 1.8D-01, 8.4D-01, 2.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.025866 4 N s 198 6.690633 8 N s
97 6.436785 4 N s 233 -6.148732 10 C s
68 5.728167 3 C s 83 5.391719 3 C dxy
313 4.642174 15 H s 118 -3.672028 5 H s
112 3.640773 4 N dxy 85 -3.348310 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285474D+00
MO Center= 9.3D-01, 1.2D-01, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.679796 2 C s 118 5.411183 5 H s
136 -5.332792 6 C s 215 5.317117 9 H s
137 4.247623 6 C px 14 -4.082617 1 C s
194 4.035717 8 N s 211 -4.000492 8 N dyy
101 3.915632 4 N s 150 3.820129 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328099D+00
MO Center= -4.7D-02, -5.6D-01, 4.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.349609 9 H s 248 6.004214 10 C dxy
209 4.176233 8 N dxy 137 4.038275 6 C px
53 -3.689737 2 C dxx 165 -3.631492 7 O s
195 -3.540234 8 N px 56 3.208165 2 C dyy
198 2.713246 8 N s 196 2.614623 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355297D+00
MO Center= 6.2D-01, -7.3D-03, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.719752 8 N s 233 -5.068720 10 C s
118 -4.764315 5 H s 190 -4.389237 8 N s
208 -3.862593 8 N dxx 313 3.714638 15 H s
211 -3.546888 8 N dyy 40 3.203619 2 C px
83 3.117068 3 C dxy 215 2.992639 9 H s
Vector 199 Occ=0.000000D+00 E= 2.407824D+00
MO Center= 4.8D-01, 3.7D-01, -2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.031997 3 C s 118 3.835699 5 H s
111 -3.673257 4 N dxx 85 3.506697 3 C dyy
68 -3.346895 3 C s 39 3.105553 2 C s
93 -2.924259 4 N s 153 2.936983 6 C dyy
114 -2.850707 4 N dyy 53 -2.783577 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552431D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.341412 13 H s 303 -2.291848 14 H s
13 -1.478789 1 C pz 17 1.197351 1 C pz
292 -0.940847 13 H s 302 0.931068 14 H s
305 0.921648 14 H s 295 -0.902641 13 H s
9 -0.692673 1 C pz 67 0.614557 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597957D+00
MO Center= 5.1D-01, -5.8D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.950228 2 C s 165 5.767902 7 O s
43 -4.966946 2 C s 14 4.655212 1 C s
262 -3.779841 11 O s 68 -3.287151 3 C s
250 3.140863 10 C dyy 166 -3.008106 7 O px
194 2.987150 8 N s 151 2.884804 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615116D+00
MO Center= 2.9D-01, -7.7D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.499825 11 O s 264 3.772067 11 O py
235 3.641455 10 C py 151 -3.169391 6 C dxy
43 -2.539884 2 C s 248 -2.516134 10 C dxy
247 -2.451072 10 C dxx 229 -2.433924 10 C s
101 2.251737 4 N s 266 2.191412 11 O s
Vector 203 Occ=0.000000D+00 E= 2.638448D+00
MO Center= 7.0D-01, -4.4D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.279514 11 O s 165 -6.260127 7 O s
235 6.009448 10 C py 194 -4.128947 8 N s
137 3.881972 6 C px 40 -3.487055 2 C px
39 -3.331092 2 C s 264 3.344784 11 O py
43 -3.196495 2 C s 151 3.022926 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.714449D+00
MO Center= 1.1D+00, -3.7D-01, -5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.401575 7 O s 14 -7.645490 1 C s
43 6.217964 2 C s 262 4.828722 11 O s
166 -4.538597 7 O px 132 -4.430408 6 C s
137 -4.372490 6 C px 194 -3.887546 8 N s
237 -3.590912 10 C s 44 -3.525836 2 C px
Vector 205 Occ=0.000000D+00 E= 2.734806D+00
MO Center= -2.0D-01, 7.6D-02, -1.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.310904 7 O s 194 -1.490413 8 N s
262 1.433019 11 O s 137 -1.208405 6 C px
46 -1.156098 2 C pz 14 -1.046984 1 C s
132 -1.034238 6 C s 38 -1.008543 2 C pz
166 -0.971080 7 O px 26 0.885605 1 C dxz
Vector 206 Occ=0.000000D+00 E= 2.778965D+00
MO Center= -2.3D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.588413 11 O s 194 4.463957 8 N s
283 -4.308580 12 H s 39 -3.618744 2 C s
165 -3.420880 7 O s 97 3.316456 4 N s
12 2.821219 1 C py 137 2.785071 6 C px
233 -2.730546 10 C s 238 2.660562 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832710D+00
MO Center= 1.9D-01, 7.3D-01, -1.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.284148 6 C pz 293 -1.236677 13 H s
303 1.185602 14 H s 67 1.171130 3 C pz
13 0.932140 1 C pz 131 0.843939 6 C pz
63 -0.826874 3 C pz 139 0.617391 6 C pz
181 -0.563498 7 O dxz 113 0.525754 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909899D+00
MO Center= -5.1D-01, -5.5D-01, 2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592478 10 C pz 293 1.298894 13 H s
303 -1.294012 14 H s 13 -1.153318 1 C pz
228 -1.035875 10 C pz 236 -0.815843 10 C pz
135 -0.790735 6 C pz 42 0.677216 2 C pz
57 0.621520 2 C dyz 280 -0.592653 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.947924D+00
MO Center= -4.3D-01, 5.3D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.438767 2 C pz 86 0.958459 3 C dyz
34 -0.934655 2 C pz 67 -0.880832 3 C pz
135 -0.821625 6 C pz 63 0.588967 3 C pz
139 0.581078 6 C pz 251 -0.576952 10 C dyz
42 -0.534158 2 C pz 131 0.526877 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965601D+00
MO Center= -7.5D-01, 6.1D-01, 4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.542965 1 C s 43 -4.594026 2 C s
313 -3.808294 15 H s 140 -3.537128 6 C s
97 3.141031 4 N s 165 -2.881826 7 O s
70 2.859357 3 C py 198 -2.868805 8 N s
266 2.843704 11 O s 136 -2.778567 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032714D+00
MO Center= 3.1D-01, 3.9D-02, -1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.913315 8 N s 215 3.744088 9 H s
118 -3.512475 5 H s 196 3.121083 8 N py
68 -2.894229 3 C s 266 -2.462864 11 O s
99 2.438311 4 N py 97 2.332263 4 N s
101 -2.288570 4 N s 283 -2.231608 12 H s
Vector 212 Occ=0.000000D+00 E= 3.073643D+00
MO Center= -1.4D-01, 8.0D-01, 2.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.057585 2 C s 68 -8.800339 3 C s
70 5.351879 3 C py 40 5.122266 2 C px
101 4.714329 4 N s 262 -4.631090 11 O s
97 4.568170 4 N s 99 -4.360829 4 N py
14 -4.332646 1 C s 233 -4.124168 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108847D+00
MO Center= -6.7D-01, -2.5D-01, 4.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.344253 12 H s 198 3.018067 8 N s
215 2.987682 9 H s 196 2.951555 8 N py
6 -2.876015 1 C s 10 -2.791941 1 C s
165 2.722427 7 O s 303 2.557413 14 H s
293 2.430512 13 H s 68 2.175407 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131963D+00
MO Center= -1.5D+00, 1.2D-01, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.514686 13 H s 303 -1.460440 14 H s
13 -1.026271 1 C pz 28 1.012333 1 C dyz
80 0.728956 3 C dyz 22 -0.724586 1 C dyz
243 -0.723328 10 C dxz 9 -0.578805 1 C pz
51 -0.548352 2 C dyz 17 0.472749 1 C pz
Vector 215 Occ=0.000000D+00 E= 3.171013D+00
MO Center= -1.3D+00, 3.8D-01, 9.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.602715 13 H s 26 1.412854 1 C dxz
303 -1.045766 14 H s 13 -1.027183 1 C pz
20 -0.890509 1 C dxz 28 0.869106 1 C dyz
80 -0.834395 3 C dyz 39 0.827966 2 C s
9 -0.693105 1 C pz 17 0.604531 1 C pz
Vector 216 Occ=0.000000D+00 E= 3.194487D+00
MO Center= 1.9D-01, 1.7D-01, -8.0D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.510226 7 O s 68 5.130153 3 C s
97 -4.059406 4 N s 233 3.916337 10 C s
101 -2.907625 4 N s 64 -2.773877 3 C s
40 -2.717630 2 C px 14 2.689456 1 C s
99 2.505896 4 N py 82 -2.434131 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199203D+00
MO Center= -1.3D+00, 2.9D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.615395 1 C s 68 2.323386 3 C s
64 -2.245551 3 C s 165 -2.066727 7 O s
10 2.029577 1 C s 262 1.923352 11 O s
43 -1.890970 2 C s 85 -1.852782 3 C dyy
233 1.661785 10 C s 6 -1.626034 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229351D+00
MO Center= -2.1D-01, 2.8D-01, 2.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.171868 7 O s 43 1.197459 2 C s
39 1.063799 2 C s 68 -0.986682 3 C s
148 -0.983856 6 C dyz 137 -0.864457 6 C px
78 0.819173 3 C dxz 194 -0.723000 8 N s
70 0.708711 3 C py 28 -0.689529 1 C dyz
Vector 219 Occ=0.000000D+00 E= 3.237938D+00
MO Center= 1.0D+00, 2.8D-01, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.702979 7 O s 43 4.531578 2 C s
137 -3.920110 6 C px 68 -3.329182 3 C s
194 -3.257793 8 N s 140 -2.578395 6 C s
39 2.565404 2 C s 238 2.506873 10 C px
179 -2.242670 7 O dxx 182 -2.129798 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.255074D+00
MO Center= -8.5D-01, -1.8D-01, 5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.043160 11 O s 43 -3.697035 2 C s
14 3.379335 1 C s 68 2.923855 3 C s
136 2.623729 6 C s 235 2.498500 10 C py
194 -2.481650 8 N s 196 -2.265970 8 N py
266 -2.096351 11 O s 41 -2.042832 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290953D+00
MO Center= 8.4D-01, 3.2D-01, -5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.462447 6 C dyz 154 -1.241623 6 C dyz
165 -0.635848 7 O s 262 0.618479 11 O s
51 -0.591559 2 C dyz 146 -0.590004 6 C dxz
84 -0.500889 3 C dxz 78 0.497796 3 C dxz
43 -0.430574 2 C s 245 0.406442 10 C dyz
Vector 222 Occ=0.000000D+00 E= 3.312057D+00
MO Center= -3.4D-01, 4.0D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.986675 11 O s 68 -4.124718 3 C s
43 3.842313 2 C s 14 -3.340246 1 C s
101 3.011593 4 N s 40 2.482064 2 C px
233 -2.388503 10 C s 10 2.182950 1 C s
266 -2.033291 11 O s 70 1.819566 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324563D+00
MO Center= -4.5D-01, 7.9D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.447024 2 C s 313 -3.518914 15 H s
136 -3.369747 6 C s 97 3.278507 4 N s
233 -2.560696 10 C s 85 2.532667 3 C dyy
53 -2.459550 2 C dxx 69 -2.191648 3 C px
165 2.190925 7 O s 10 -2.155668 1 C s
Vector 224 Occ=0.000000D+00 E= 3.341023D+00
MO Center= -1.4D+00, -3.0D-01, 8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.655061 11 O s 40 -7.014264 2 C px
39 -5.522432 2 C s 235 5.423368 10 C py
10 -5.319879 1 C s 165 -3.958825 7 O s
14 -2.810407 1 C s 293 2.438067 13 H s
303 2.374954 14 H s 194 -2.273949 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364285D+00
MO Center= 6.7D-01, 4.7D-01, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.534206 6 C dxz 152 -1.055340 6 C dxz
78 0.872426 3 C dxz 262 0.553256 11 O s
9 -0.444159 1 C pz 49 0.432877 2 C dxz
84 -0.434319 3 C dxz 57 0.414729 2 C dyz
243 0.409139 10 C dxz 39 -0.378754 2 C s
Vector 226 Occ=0.000000D+00 E= 3.375487D+00
MO Center= -6.1D-01, -2.9D-01, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.599285 10 C dyz 251 -1.059744 10 C dyz
84 0.773727 3 C dxz 78 -0.734452 3 C dxz
26 0.475784 1 C dxz 28 -0.398198 1 C dyz
80 0.383031 3 C dyz 146 0.377234 6 C dxz
46 -0.365869 2 C pz 100 -0.350132 4 N pz
Vector 227 Occ=0.000000D+00 E= 3.404325D+00
MO Center= -3.8D-01, -2.5D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.680647 10 C dxz 243 1.564793 10 C dxz
80 0.909785 3 C dyz 42 -0.892706 2 C pz
68 -0.824082 3 C s 154 0.642052 6 C dyz
97 0.571477 4 N s 86 -0.565537 3 C dyz
197 0.563188 8 N pz 40 0.514414 2 C px
Vector 228 Occ=0.000000D+00 E= 3.430539D+00
MO Center= -9.7D-01, 5.6D-01, 7.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.596925 4 N px 39 3.876683 2 C s
69 3.408437 3 C px 97 -3.148386 4 N s
234 -2.367413 10 C px 138 -2.296435 6 C py
195 -2.221387 8 N px 313 -1.830857 15 H s
233 -1.758811 10 C s 64 1.730781 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434304D+00
MO Center= 5.4D-02, -4.2D-01, -5.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.924577 10 C s 10 -6.240135 1 C s
40 -6.167724 2 C px 235 4.942291 10 C py
41 4.403140 2 C py 69 3.708058 3 C px
43 3.529924 2 C s 14 -3.325108 1 C s
39 -2.590908 2 C s 237 -2.599469 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474069D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.923256 3 C s 10 -7.694444 1 C s
40 -6.013661 2 C px 43 5.921164 2 C s
14 -4.962638 1 C s 41 -4.148283 2 C py
11 -3.848928 1 C px 70 -3.511932 3 C py
44 -3.231994 2 C px 237 -3.053885 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493963D+00
MO Center= -1.9D+00, 6.2D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.650933 1 C dxz 9 -1.372510 1 C pz
68 0.954070 3 C s 42 -0.949259 2 C pz
22 0.916723 1 C dyz 20 -0.875664 1 C dxz
303 -0.811295 14 H s 28 -0.678837 1 C dyz
251 0.634769 10 C dyz 43 0.602388 2 C s
Vector 232 Occ=0.000000D+00 E= 3.558411D+00
MO Center= -6.4D-02, 6.3D-02, 5.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.163986 2 C px 97 4.129106 4 N s
39 3.800695 2 C s 43 3.592775 2 C s
70 3.166139 3 C py 198 -3.067777 8 N s
10 2.912423 1 C s 138 -2.662392 6 C py
14 -2.425008 1 C s 262 -2.425296 11 O s
Vector 233 Occ=0.000000D+00 E= 3.559857D+00
MO Center= -1.9D+00, 3.4D-01, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.547819 13 H s 13 2.455486 1 C pz
9 2.362643 1 C pz 303 2.322344 14 H s
28 -2.297938 1 C dyz 55 1.441577 2 C dxz
5 -0.912452 1 C pz 84 -0.814873 3 C dxz
78 0.729594 3 C dxz 301 0.730914 13 H pz
Vector 234 Occ=0.000000D+00 E= 3.564548D+00
MO Center= 1.1D-01, 6.9D-01, 5.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.397598 6 C s 233 3.339855 10 C s
68 2.705706 3 C s 138 2.293764 6 C py
101 -2.037893 4 N s 151 -1.967895 6 C dxy
99 1.872616 4 N py 194 1.748441 8 N s
10 -1.680342 1 C s 165 -1.638004 7 O s
Vector 235 Occ=0.000000D+00 E= 3.592793D+00
MO Center= -1.6D-01, 5.6D-02, 8.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.684276 10 C s 235 6.710672 10 C py
41 6.338205 2 C py 262 5.227122 11 O s
40 -4.769483 2 C px 10 -3.724886 1 C s
136 3.587001 6 C s 43 -3.530692 2 C s
196 -3.441259 8 N py 165 -3.287354 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615106D+00
MO Center= -1.2D+00, 2.3D-01, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.320419 14 H s 9 1.998091 1 C pz
293 -1.999507 13 H s 28 -1.567710 1 C dyz
55 -1.495239 2 C dxz 26 -1.463294 1 C dxz
49 1.366384 2 C dxz 13 1.300248 1 C pz
311 0.814997 14 H pz 5 -0.758729 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622127D+00
MO Center= -1.3D+00, 1.4D-02, 9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.829278 1 C s 43 -5.474173 2 C s
10 4.782496 1 C s 39 -3.759226 2 C s
194 3.626861 8 N s 11 2.798306 1 C px
40 2.779576 2 C px 234 -2.694180 10 C px
262 -2.632433 11 O s 237 2.619205 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635778D+00
MO Center= 2.5D-01, 8.3D-01, -6.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.506811 2 C dyz 28 -1.164152 1 C dyz
51 -1.076014 2 C dyz 233 1.000099 10 C s
235 0.912753 10 C py 262 0.750035 11 O s
41 0.738159 2 C py 303 0.731016 14 H s
84 0.689000 3 C dxz 123 -0.674004 5 H pz
Vector 239 Occ=0.000000D+00 E= 3.675831D+00
MO Center= -1.1D-01, 2.3D-01, 9.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.857869 2 C s 68 -5.800734 3 C s
233 5.780646 10 C s 39 5.205060 2 C s
136 -4.195321 6 C s 14 -4.040312 1 C s
41 3.790656 2 C py 195 3.186606 8 N px
70 3.154921 3 C py 194 3.009591 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697861D+00
MO Center= -1.1D-01, -3.1D-02, 9.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.841680 2 C dyz 28 -1.298181 1 C dyz
51 -1.147231 2 C dyz 84 0.866228 3 C dxz
293 -0.697314 13 H s 251 0.677647 10 C dyz
86 0.639779 3 C dyz 249 -0.630598 10 C dxz
193 -0.615644 8 N pz 78 -0.598258 3 C dxz
Vector 241 Occ=0.000000D+00 E= 3.710478D+00
MO Center= 4.7D-03, 2.3D-01, 6.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.926747 6 C s 97 -5.582725 4 N s
99 4.646505 4 N py 101 -3.692287 4 N s
137 -3.619483 6 C px 262 -3.430136 11 O s
313 3.039844 15 H s 68 3.007315 3 C s
64 -2.530490 3 C s 118 -2.480032 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752446D+00
MO Center= 2.1D-01, 3.4D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.663799 6 C s 196 -3.924879 8 N py
97 -3.873498 4 N s 198 -3.499105 8 N s
137 -3.015170 6 C px 215 -2.959421 9 H s
194 -2.664099 8 N s 248 2.577674 10 C dxy
283 -1.999449 12 H s 165 1.868942 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770254D+00
MO Center= -1.1D+00, 5.6D-01, 9.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.463564 2 C s 165 4.672856 7 O s
40 4.269260 2 C px 14 -3.851582 1 C s
39 3.581830 2 C s 194 -3.280851 8 N s
137 -3.173562 6 C px 313 -3.142417 15 H s
98 2.843238 4 N px 70 2.632170 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801287D+00
MO Center= -2.4D+00, 2.8D-01, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.864028 2 C dxz 288 0.721673 12 H pz
26 0.564340 1 C dxz 307 0.548346 14 H py
297 -0.515269 13 H py 194 0.511290 8 N s
291 -0.501238 12 H pz 165 -0.492373 7 O s
310 -0.475075 14 H py 300 0.451321 13 H py
Vector 245 Occ=0.000000D+00 E= 3.809874D+00
MO Center= -4.8D-01, 4.3D-01, 3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.102487 2 C s 68 -6.849932 3 C s
233 -4.434238 10 C s 195 -3.525189 8 N px
40 3.073157 2 C px 235 -2.873127 10 C py
194 2.751060 8 N s 70 2.624189 3 C py
97 2.315523 4 N s 98 -2.181370 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811807D+00
MO Center= -4.8D-01, 2.6D-01, 3.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.005783 2 C s 55 -1.789486 2 C dxz
68 -1.551390 3 C s 26 -1.012225 1 C dxz
49 0.896804 2 C dxz 86 -0.880033 3 C dyz
251 0.809382 10 C dyz 195 -0.721310 8 N px
96 -0.618187 4 N pz 233 -0.603761 10 C s
Vector 247 Occ=0.000000D+00 E= 3.841424D+00
MO Center= -8.7D-01, 6.8D-03, 6.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.772129 10 C s 198 -3.814952 8 N s
54 -3.757443 2 C dxy 194 -3.463210 8 N s
234 3.441741 10 C px 41 -3.325056 2 C py
40 -3.155024 2 C px 64 3.145786 3 C s
195 2.808106 8 N px 39 -2.770386 2 C s
Vector 248 Occ=0.000000D+00 E= 3.908096D+00
MO Center= 2.2D-01, -2.6D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.891869 8 N s 97 7.339983 4 N s
40 7.065841 2 C px 233 -6.955494 10 C s
235 -6.698952 10 C py 39 6.332488 2 C s
262 -5.659112 11 O s 10 5.450439 1 C s
137 5.439482 6 C px 14 5.036127 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925804D+00
MO Center= -1.6D+00, 1.3D+00, 9.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.907757 15 H pz 321 -0.777352 15 H pz
80 -0.664572 3 C dyz 86 0.622650 3 C dyz
26 0.570200 1 C dxz 9 -0.440519 1 C pz
306 -0.437249 14 H px 296 0.434264 13 H px
165 0.416058 7 O s 20 -0.404365 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942491D+00
MO Center= -7.3D-01, 2.2D-01, 8.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.653070 6 C s 68 3.440274 3 C s
101 -2.719645 4 N s 165 -2.577661 7 O s
82 -2.397882 3 C dxx 56 2.372964 2 C dyy
234 2.311953 10 C px 153 -2.139020 6 C dyy
43 2.050442 2 C s 53 -1.944974 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.966330D+00
MO Center= -4.0D-01, 1.3D-01, -2.8D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.189282 2 C s 233 -3.794756 10 C s
68 -3.410209 3 C s 97 3.403663 4 N s
198 3.114086 8 N s 136 -3.017271 6 C s
194 2.455408 8 N s 98 -2.238643 4 N px
140 -1.933640 6 C s 196 1.765073 8 N py
Vector 252 Occ=0.000000D+00 E= 3.980071D+00
MO Center= -9.9D-01, 5.1D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.425716 10 C s 39 -1.285833 2 C s
198 -0.961064 8 N s 194 -0.812785 8 N s
97 -0.804685 4 N s 136 0.801466 6 C s
68 0.765733 3 C s 55 0.691085 2 C dxz
86 0.612260 3 C dyz 318 0.597296 15 H pz
Vector 253 Occ=0.000000D+00 E= 4.000208D+00
MO Center= -2.8D-01, 5.2D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.200787 2 C s 233 -1.125892 10 C s
57 0.878245 2 C dyz 86 0.828436 3 C dyz
14 -0.817668 1 C s 100 0.795591 4 N pz
28 -0.704124 1 C dyz 96 -0.680308 4 N pz
193 0.683149 8 N pz 55 0.657899 2 C dxz
Vector 254 Occ=0.000000D+00 E= 4.008320D+00
MO Center= -1.5D+00, 4.0D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.562432 2 C s 14 -2.193226 1 C s
136 1.833692 6 C s 40 1.660100 2 C px
11 1.568044 1 C px 53 -1.520657 2 C dxx
233 -1.372863 10 C s 7 1.306961 1 C px
198 -1.264519 8 N s 294 1.142984 13 H s
Vector 255 Occ=0.000000D+00 E= 4.027061D+00
MO Center= -2.2D-01, 7.3D-01, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.082374 10 C s 39 2.869772 2 C s
83 2.837853 3 C dxy 248 -2.666526 10 C dxy
53 2.618383 2 C dxx 56 -2.394906 2 C dyy
6 -2.141173 1 C s 313 2.072603 15 H s
101 1.856971 4 N s 165 1.861355 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066752D+00
MO Center= 6.5D-01, 1.6D-01, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.159837 8 N pz 100 1.111123 4 N pz
193 -0.827513 8 N pz 96 -0.742729 4 N pz
194 -0.734369 8 N s 68 0.728656 3 C s
136 0.708566 6 C s 139 -0.707682 6 C pz
233 0.692087 10 C s 220 0.667708 9 H pz
Vector 257 Occ=0.000000D+00 E= 4.097311D+00
MO Center= -2.2D-01, -8.1D-02, 2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.013175 2 C s 14 3.794167 1 C s
68 -3.222241 3 C s 195 3.080782 8 N px
39 2.919784 2 C s 83 2.425669 3 C dxy
313 2.162183 15 H s 237 2.051907 10 C s
138 1.967615 6 C py 142 1.804047 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109853D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.002274 1 C pz 28 0.961805 1 C dyz
288 0.904133 12 H pz 291 -0.907788 12 H pz
9 -0.599667 1 C pz 22 -0.594194 1 C dyz
42 -0.587383 2 C pz 26 -0.526141 1 C dxz
20 0.522736 1 C dxz 100 -0.461786 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.137003D+00
MO Center= -2.5D-01, 1.2D-01, 2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.594058 15 H s 233 3.454931 10 C s
85 -2.911925 3 C dyy 64 -2.368801 3 C s
119 1.991605 5 H s 200 -1.829557 8 N py
196 -1.716047 8 N py 103 -1.683570 4 N py
101 -1.663536 4 N s 216 -1.651525 9 H s
Vector 260 Occ=0.000000D+00 E= 4.174733D+00
MO Center= -1.9D+00, 3.5D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.855986 2 C py 39 3.176070 2 C s
68 -3.072510 3 C s 70 2.962750 3 C py
54 2.313126 2 C dxy 56 -1.774772 2 C dyy
229 1.648349 10 C s 313 -1.600714 15 H s
69 1.498686 3 C px 262 -1.492492 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182927D+00
MO Center= -2.2D+00, 4.0D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.207645 1 C s 68 -2.229872 3 C s
43 -2.098602 2 C s 10 1.968020 1 C s
41 1.815434 2 C py 97 1.611370 4 N s
82 -1.602497 3 C dxx 194 1.600301 8 N s
140 -1.515070 6 C s 12 -1.497797 1 C py
Vector 262 Occ=0.000000D+00 E= 4.225195D+00
MO Center= -3.7D-02, 4.3D-02, 4.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.640823 2 C s 233 -6.363814 10 C s
194 6.056800 8 N s 68 -5.548862 3 C s
97 5.103977 4 N s 40 3.404810 2 C px
70 2.896040 3 C py 136 -2.862425 6 C s
150 -2.830903 6 C dxx 248 -2.457267 10 C dxy
Vector 263 Occ=0.000000D+00 E= 4.268318D+00
MO Center= -1.3D-01, 1.7D+00, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.535916 2 C s 69 5.414909 3 C px
41 4.996153 2 C py 68 -4.132975 3 C s
97 -3.081320 4 N s 98 3.028867 4 N px
70 2.459726 3 C py 10 -2.163723 1 C s
102 2.064330 4 N px 233 1.937277 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356151D+00
MO Center= -2.0D+00, -5.5D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.981836 3 C s 233 -4.564030 10 C s
14 4.076155 1 C s 43 -3.277174 2 C s
10 3.160337 1 C s 54 2.775658 2 C dxy
97 -2.781516 4 N s 41 -2.602686 2 C py
83 2.119531 3 C dxy 237 2.110959 10 C s
Vector 265 Occ=0.000000D+00 E= 4.373354D+00
MO Center= 2.6D-01, 2.9D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.937660 2 C s 14 -4.695783 1 C s
39 -3.977849 2 C s 35 3.103748 2 C s
68 2.785687 3 C s 136 -2.736026 6 C s
196 2.679197 8 N py 194 2.647241 8 N s
137 2.484313 6 C px 53 2.338443 2 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428628D+00
MO Center= -1.8D-01, 9.7D-02, 1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.536245 10 C dxy 53 -4.118939 2 C dxx
56 3.700321 2 C dyy 83 -3.693321 3 C dxy
140 -3.521943 6 C s 10 -3.241492 1 C s
98 -3.090650 4 N px 6 2.747257 1 C s
39 -2.630190 2 C s 14 2.542249 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639066D+00
MO Center= -7.1D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.622075 3 C s 97 -4.899344 4 N s
40 -4.102236 2 C px 313 -3.562060 15 H s
10 -3.342138 1 C s 83 -3.240304 3 C dxy
262 3.153857 11 O s 39 -3.036227 2 C s
235 2.844350 10 C py 85 2.402549 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.766734D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.466462 3 C s 53 -3.910895 2 C dxx
10 -3.703923 1 C s 313 -3.701638 15 H s
97 -3.294729 4 N s 85 3.130724 3 C dyy
83 -3.068977 3 C dxy 6 3.049770 1 C s
194 -2.739414 8 N s 7 2.214174 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933687D+00
MO Center= 9.4D-01, 4.6D-01, -4.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.308613 4 N dxz 204 1.137672 8 N dxz
113 -1.050611 4 N dxz 210 -0.879036 8 N dxz
109 -0.786174 4 N dyz 115 0.613496 4 N dyz
206 0.590161 8 N dyz 212 -0.460227 8 N dyz
84 -0.379759 3 C dxz 139 0.304523 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.963258D+00
MO Center= 1.1D+00, 2.0D-01, -6.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.854329 6 C s 97 -3.783527 4 N s
194 -2.581417 8 N s 43 -1.838040 2 C s
39 -1.645634 2 C s 132 -1.642309 6 C s
192 1.419398 8 N py 165 -1.326517 7 O s
95 -1.282980 4 N py 112 -1.224213 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985872D+00
MO Center= 7.7D-01, -6.5D-01, -5.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.533913 8 N dyz 212 -1.224054 8 N dyz
109 0.645208 4 N dyz 204 -0.606566 8 N dxz
251 0.582723 10 C dyz 265 0.531634 11 O pz
261 -0.520596 11 O pz 210 0.486243 8 N dxz
115 -0.433208 4 N dyz 257 0.429939 11 O pz
Vector 272 Occ=0.000000D+00 E= 4.994344D+00
MO Center= 1.1D+00, 8.3D-01, -6.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.477329 4 N dyz 115 -1.267640 4 N dyz
164 0.772453 7 O pz 168 -0.704485 7 O pz
152 0.655657 6 C dxz 160 -0.637429 7 O pz
107 0.600828 4 N dxz 86 0.515852 3 C dyz
113 -0.493956 4 N dxz 261 0.355948 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045840D+00
MO Center= -1.0D+00, 1.3D+00, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.700528 8 N s 40 2.680828 2 C px
233 -2.287602 10 C s 66 2.177509 3 C py
97 2.139823 4 N s 37 1.672966 2 C py
64 -1.607263 3 C s 137 1.563486 6 C px
198 1.566718 8 N s 136 -1.456996 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056579D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233730 1 C pz 22 -1.038656 1 C dyz
20 -0.822561 1 C dxz 303 0.792755 14 H s
293 -0.771753 13 H s 204 -0.686171 8 N dxz
298 0.625827 13 H pz 308 0.616649 14 H pz
210 0.608938 8 N dxz 113 -0.585855 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073951D+00
MO Center= 3.4D-01, -5.7D-01, -3.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.980982 11 O pz 107 0.851213 4 N dxz
113 -0.821185 4 N dxz 257 -0.784390 11 O pz
164 -0.765167 7 O pz 210 0.723902 8 N dxz
204 -0.717436 8 N dxz 240 -0.684487 10 C pz
265 -0.675996 11 O pz 160 0.612774 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089221D+00
MO Center= 2.0D+00, 3.3D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.030836 4 N s 194 -2.501987 8 N s
138 -2.335260 6 C py 163 -1.234978 7 O py
198 -1.191907 8 N s 167 1.162661 7 O py
43 1.111897 2 C s 103 -1.049685 4 N py
64 -0.989354 3 C s 74 0.976204 3 C py
Vector 277 Occ=0.000000D+00 E= 5.094807D+00
MO Center= 5.3D-01, -4.3D-01, -4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.153109 8 N dxz 210 -1.136353 8 N dxz
154 -0.718083 6 C dyz 115 -0.693944 4 N dyz
261 0.688437 11 O pz 109 0.679465 4 N dyz
164 -0.630181 7 O pz 249 -0.616689 10 C dxz
113 0.602387 4 N dxz 107 -0.570876 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.124099D+00
MO Center= 7.5D-01, -3.3D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.098785 8 N dyz 206 1.046815 8 N dyz
152 -0.785406 6 C dxz 261 0.786788 11 O pz
164 0.771792 7 O pz 113 0.753333 4 N dxz
107 -0.747440 4 N dxz 115 0.726512 4 N dyz
109 -0.647897 4 N dyz 55 -0.635421 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164265D+00
MO Center= -1.5D+00, -2.9D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.900826 8 N s 43 3.219224 2 C s
233 -2.870581 10 C s 14 -2.417616 1 C s
54 2.249474 2 C dxy 44 -2.010222 2 C px
237 -1.779434 10 C s 39 -1.541908 2 C s
234 -1.455394 10 C px 8 1.350231 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217777D+00
MO Center= -1.2D+00, -3.9D-01, 7.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.886569 8 N s 56 2.150288 2 C dyy
248 1.627169 10 C dxy 53 -1.497579 2 C dxx
234 -1.494136 10 C px 209 1.294769 8 N dxy
39 -1.166014 2 C s 41 1.157356 2 C py
82 -1.158691 3 C dxx 54 -1.152370 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351149D+00
MO Center= 4.1D-01, 5.3D-01, -1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.014607 4 N s 68 2.783017 3 C s
14 2.350131 1 C s 54 2.210306 2 C dxy
112 2.052519 4 N dxy 209 1.866984 8 N dxy
140 -1.726604 6 C s 43 -1.639991 2 C s
230 -1.418358 10 C px 138 1.380040 6 C py
Vector 282 Occ=0.000000D+00 E= 5.384146D+00
MO Center= 6.1D-01, 3.3D-01, -2.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.912083 1 C s 68 -2.811539 3 C s
112 2.617142 4 N dxy 40 2.426659 2 C px
136 -2.274217 6 C s 39 2.129641 2 C s
83 1.976071 3 C dxy 194 1.771872 8 N s
43 -1.660696 2 C s 140 -1.635401 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448079D+00
MO Center= 6.3D-01, 5.1D-01, -3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.093133 4 N s 14 -3.443301 1 C s
233 -3.430709 10 C s 43 2.921459 2 C s
40 2.102415 2 C px 85 -1.891615 3 C dyy
65 1.850420 3 C px 94 1.660754 4 N px
140 1.586064 6 C s 235 -1.531542 10 C py
Vector 284 Occ=0.000000D+00 E= 5.507589D+00
MO Center= 8.8D-01, 4.1D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.859905 3 C s 111 2.126208 4 N dxx
140 -2.030654 6 C s 82 -1.924449 3 C dxx
64 -1.796445 3 C s 209 -1.585739 8 N dxy
14 1.568028 1 C s 112 -1.557221 4 N dxy
119 -1.510841 5 H s 39 -1.454523 2 C s
Vector 285 Occ=0.000000D+00 E= 5.547451D+00
MO Center= 9.9D-01, -2.1D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.466878 4 N s 194 3.335861 8 N s
233 3.085169 10 C s 153 -2.739403 6 C dyy
14 2.570425 1 C s 43 -2.481620 2 C s
229 -2.181327 10 C s 64 -2.163610 3 C s
132 -2.030445 6 C s 208 1.985871 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608454D+00
MO Center= 6.0D-01, -1.3D-01, -3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.019861 4 N s 198 3.802073 8 N s
101 -3.002973 4 N s 215 2.397045 9 H s
194 -2.249664 8 N s 234 -2.140400 10 C px
118 -2.094640 5 H s 54 1.969283 2 C dxy
41 1.864987 2 C py 85 -1.837640 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758467D+00
MO Center= 8.0D-01, -1.2D-02, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.507004 6 C dxy 41 3.177750 2 C py
68 -3.031611 3 C s 138 -2.851023 6 C py
234 -2.576711 10 C px 101 2.538721 4 N s
195 -2.303181 8 N px 233 2.184723 10 C s
209 -2.172099 8 N dxy 248 -2.094045 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911642D+00
MO Center= 1.1D+00, 2.7D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.778499 4 N s 151 1.807341 6 C dxy
83 1.664085 3 C dxy 119 -1.429056 5 H s
216 1.414828 9 H s 138 -1.407499 6 C py
112 1.342330 4 N dxy 194 -1.340451 8 N s
209 1.316315 8 N dxy 118 -1.245907 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035210D+00
MO Center= 9.1D-01, 1.9D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.046867 8 N dxy 83 2.938255 3 C dxy
248 -2.749662 10 C dxy 112 2.715355 4 N dxy
150 -1.990823 6 C dxx 53 1.874078 2 C dxx
153 1.820456 6 C dyy 313 1.764060 15 H s
56 -1.643449 2 C dyy 165 1.637493 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387180D+00
MO Center= 1.3D-01, -1.2D+00, -2.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.188029 8 N s 248 -2.827542 10 C dxy
39 2.746458 2 C s 40 2.540355 2 C px
150 -2.521122 6 C dxx 97 2.441301 4 N s
250 -2.433217 10 C dyy 231 2.043920 10 C py
260 1.909018 11 O py 68 -1.856175 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454278D+00
MO Center= 1.5D+00, -3.0D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.825738 6 C px 150 2.542364 6 C dxx
97 -2.350608 4 N s 162 2.120326 7 O px
231 1.690556 10 C py 179 -1.593244 7 O dxx
132 1.495094 6 C s 43 1.393438 2 C s
166 1.229890 7 O px 194 -1.190677 8 N s
Vector 292 Occ=0.000000D+00 E= 6.820087D+00
MO Center= 1.0D+00, -8.6D-01, -8.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.411171 7 O dyz 272 -1.242026 11 O dxz
183 -0.745554 7 O dyz 278 0.653676 11 O dxz
274 0.542968 11 O dyz 154 0.395687 6 C dyz
249 -0.340363 10 C dxz 280 -0.286444 11 O dyz
57 0.206350 2 C dyz 197 0.205685 8 N pz
Vector 293 Occ=0.000000D+00 E= 6.838276D+00
MO Center= 8.5D-01, -9.4D-01, -7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.359250 7 O dyz 272 1.251233 11 O dxz
183 -0.737505 7 O dyz 278 -0.678939 11 O dxz
274 -0.638998 11 O dyz 154 0.470649 6 C dyz
249 0.434426 10 C dxz 57 -0.352821 2 C dyz
280 0.342383 11 O dyz 210 0.339546 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899910D+00
MO Center= 1.4D+00, -6.2D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.667573 2 C s 68 -1.026920 3 C s
10 -1.002828 1 C s 150 -0.954435 6 C dxx
165 0.835614 7 O s 176 0.794138 7 O dyy
153 0.774682 6 C dyy 235 -0.736390 10 C py
178 -0.729516 7 O dzz 140 -0.716002 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935572D+00
MO Center= 4.6D-01, -1.2D+00, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.760568 10 C dxy 10 -1.345732 1 C s
43 1.306204 2 C s 209 1.283851 8 N dxy
14 -1.221439 1 C s 56 1.173762 2 C dyy
150 1.087685 6 C dxx 233 1.072151 10 C s
165 -0.984547 7 O s 153 -0.970467 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049032D+00
MO Center= 1.5D+00, -5.4D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.608122 7 O dxz 181 -1.167667 7 O dxz
274 1.052387 11 O dyz 280 -0.762963 11 O dyz
152 -0.694519 6 C dxz 272 0.564948 11 O dxz
251 -0.469201 10 C dyz 168 0.403458 7 O pz
278 -0.405246 11 O dxz 265 -0.298362 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067321D+00
MO Center= 3.4D-01, -1.3D+00, -4.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.488860 11 O dyz 175 -1.182416 7 O dxz
280 -1.099436 11 O dyz 181 0.875820 7 O dxz
251 -0.736442 10 C dyz 272 0.653526 11 O dxz
152 0.621988 6 C dxz 278 -0.486341 11 O dxz
55 0.447840 2 C dxz 265 -0.430339 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319829D+00
MO Center= 1.3D+00, -6.6D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.143727 7 O s 151 1.991079 6 C dxy
262 1.772347 11 O s 194 1.612020 8 N s
250 -1.595685 10 C dyy 14 -1.418109 1 C s
174 -1.380317 7 O dxy 180 1.364925 7 O dxy
68 -1.184168 3 C s 271 -1.137495 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.330096D+00
MO Center= 1.7D+00, -3.9D-01, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.942813 11 O s 165 2.547754 7 O s
151 -2.326836 6 C dxy 97 1.719932 4 N s
250 -1.622092 10 C dyy 174 1.395590 7 O dxy
180 -1.391168 7 O dxy 166 -1.310087 7 O px
150 -1.282469 6 C dxx 153 -1.286388 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340384D+00
MO Center= -4.6D-01, -1.8D+00, 3.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.843870 11 O s 247 -2.064744 10 C dxx
39 1.914726 2 C s 248 -1.675046 10 C dxy
264 1.578983 11 O py 10 -1.553819 1 C s
43 -1.206146 2 C s 235 1.142770 10 C py
97 1.114274 4 N s 151 1.067042 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378383D+00
MO Center= 1.1D+00, -7.5D-01, -8.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.958129 7 O s 262 -5.724971 11 O s
39 4.773185 2 C s 235 -3.627833 10 C py
137 -2.797836 6 C px 166 -2.631903 7 O px
150 -2.508054 6 C dxx 250 2.247434 10 C dyy
68 -2.080842 3 C s 264 -2.081552 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653184D+00
MO Center= -8.4D-01, 7.6D-01, 6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.069718 3 C s 35 4.996154 2 C s
14 4.658481 1 C s 43 -4.514338 2 C s
64 4.263719 3 C s 39 3.842880 2 C s
237 2.359270 10 C s 52 -2.248327 2 C dzz
47 -2.233362 2 C dxx 50 -2.222836 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824387D+00
MO Center= 8.8D-01, -4.0D-02, -5.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.103069 6 C s 132 4.526424 6 C s
233 -3.609958 10 C s 229 -3.261389 10 C s
68 2.681884 3 C s 150 -2.628991 6 C dxx
144 -2.520790 6 C dxx 149 -2.498001 6 C dzz
147 -2.468994 6 C dyy 155 -2.319398 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826397D+00
MO Center= -2.5D+00, 2.2D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.299782 1 C s 6 6.346487 1 C s
43 -5.058306 2 C s 14 4.961237 1 C s
21 -3.101760 1 C dyy 23 -3.109342 1 C dzz
18 -3.062996 1 C dxx 27 -2.587302 1 C dyy
29 -2.492901 1 C dzz 24 -2.418574 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.850853D+00
MO Center= 2.0D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.277690 6 C s 233 6.154906 10 C s
229 4.035620 10 C s 43 -3.476461 2 C s
132 3.213592 6 C s 14 2.956139 1 C s
198 -2.510586 8 N s 68 -2.237195 3 C s
244 -2.179310 10 C dyy 241 -2.138738 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.969883D+00
MO Center= -9.4D-01, 3.9D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.773182 2 C s 68 -6.492601 3 C s
233 -5.808542 10 C s 35 3.803698 2 C s
10 -3.218247 1 C s 64 -3.123025 3 C s
43 -2.570577 2 C s 52 -2.149146 2 C dzz
47 -2.107883 2 C dxx 50 -2.116509 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286986D+01
MO Center= 8.8D-01, 1.3D+00, -3.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.543524 4 N s 93 5.926134 4 N s
110 -3.200020 4 N dzz 111 -3.147019 4 N dxx
105 -3.130700 4 N dxx 108 -3.138464 4 N dyy
114 -3.106073 4 N dyy 116 -2.883101 4 N dzz
194 2.798609 8 N s 233 -2.407404 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289717D+01
MO Center= 9.0D-01, -7.6D-01, -5.3D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.788641 8 N s 190 5.924312 8 N s
207 -3.199859 8 N dzz 202 -3.141503 8 N dxx
211 -3.147194 8 N dyy 205 -3.128552 8 N dyy
208 -3.132321 8 N dxx 213 -2.903827 8 N dzz
68 -2.048680 3 C s 101 1.896960 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784574D+01
MO Center= 2.6D+00, 1.5D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.615031 7 O s 161 7.286282 7 O s
173 -3.228699 7 O dxx 176 -3.213947 7 O dyy
178 -3.226132 7 O dzz 182 -2.814544 7 O dyy
184 -2.779865 7 O dzz 179 -2.676114 7 O dxx
43 2.590258 2 C s 137 -2.263448 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789375D+01
MO Center= -7.9D-01, -2.0D+00, 2.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.197554 11 O s 258 7.173849 11 O s
273 -3.235839 11 O dyy 270 -3.219367 11 O dxx
275 -3.223291 11 O dzz 235 2.893224 10 C py
276 -2.865643 11 O dxx 281 -2.865708 11 O dzz
279 -2.752916 11 O dyy 39 -2.635073 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546889D+01
MO Center= -9.2D-01, 5.5D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.850628 2 C s 14 6.769383 1 C s
68 5.375691 3 C s 39 4.942825 2 C s
35 4.690916 2 C s 136 3.831138 6 C s
64 3.548314 3 C s 237 3.486961 10 C s
233 3.413280 10 C s 31 -3.363861 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563665D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.733190 1 C s 6 5.416865 1 C s
39 -4.957589 2 C s 2 -4.239007 1 C s
136 -3.995804 6 C s 14 3.001758 1 C s
27 -2.835207 1 C dyy 29 -2.640383 1 C dzz
21 -2.602244 1 C dyy 23 -2.615069 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598510D+01
MO Center= -4.8D-01, 1.5D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.152116 10 C s 68 -4.781935 3 C s
229 3.826712 10 C s 14 3.544171 1 C s
43 -3.538945 2 C s 64 -3.521644 3 C s
225 -3.170133 10 C s 60 3.003578 3 C s
136 2.969420 6 C s 198 -2.623190 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600229D+01
MO Center= 7.0D-01, -2.0D-02, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.523011 6 C s 233 -4.143324 10 C s
132 4.020525 6 C s 43 -4.000138 2 C s
128 -3.705152 6 C s 150 -2.999982 6 C dxx
153 -2.918912 6 C dyy 155 -2.762734 6 C dzz
229 -2.472472 10 C s 149 -2.359518 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.638585D+01
MO Center= -3.3D-01, 2.6D-01, 2.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.622243 2 C s 233 -6.615813 10 C s
68 -5.644235 3 C s 136 -5.013558 6 C s
35 3.692033 2 C s 31 -2.852102 2 C s
43 -2.709500 2 C s 64 -2.607327 3 C s
132 -2.545066 6 C s 14 2.243771 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151651D+01
MO Center= 8.9D-01, 5.2D-01, -4.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.150308 4 N s 194 6.976558 8 N s
89 -3.539576 4 N s 93 3.277756 4 N s
136 -3.178400 6 C s 68 -3.109798 3 C s
111 -2.979110 4 N dxx 114 -2.913847 4 N dyy
186 -2.834684 8 N s 233 -2.824041 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198252D+01
MO Center= 8.9D-01, 1.9D-02, -4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.167464 8 N s 97 -5.236298 4 N s
186 -3.571036 8 N s 190 3.575964 8 N s
93 -3.170697 4 N s 89 2.862965 4 N s
101 2.830400 4 N s 208 -2.840011 8 N dxx
211 -2.794172 8 N dyy 198 -2.752864 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758789D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.784882 7 O s 161 5.003417 7 O s
157 -4.260656 7 O s 43 2.922305 2 C s
156 2.649071 7 O s 182 -2.601162 7 O dyy
184 -2.569094 7 O dzz 137 -2.519599 6 C px
179 -2.503062 7 O dxx 194 -2.383123 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781036D+01
MO Center= -8.2D-01, -2.0D+00, 2.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.467652 11 O s 258 4.913757 11 O s
254 -4.278136 11 O s 235 3.237734 10 C py
39 -3.046269 2 C s 276 -2.678819 11 O dxx
281 -2.673092 11 O dzz 253 2.653043 11 O s
279 -2.592851 11 O dyy 40 -2.341371 2 C px
center of mass
--------------
x = 0.12114388 y = -0.05524735 z = -0.00708113
moments of inertia (a.u.)
------------------
600.725781075360 -150.577615302518 80.428854832818
-150.577615302518 1252.743195768529 3.159718628936
80.428854832818 3.159718628936 1831.818212514123
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.714120 -0.691280 -0.691280 0.668440
1 0 1 0 1.599846 0.885720 0.885720 -0.171595
1 0 0 1 0.066685 0.008797 0.008797 0.049092
2 2 0 0 -45.785487 -363.677405 -363.677405 681.569323
2 1 1 0 -4.229684 -36.392358 -36.392358 68.555032
2 1 0 1 0.399004 22.254976 22.254976 -44.110947
2 0 2 0 -36.770296 -179.842883 -179.842883 322.915469
2 0 1 1 0.259074 0.581016 0.581016 -0.902959
2 0 0 2 -39.169537 -23.776016 -23.776016 8.382496
Line search:
step= 1.00 grad=-8.9D-06 hess= 1.4D-06 energy= -454.294902 mode=downhill
new step= 3.22 predicted energy= -454.294909
--------
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 -2.70767986 0.22970054 0.18288720
2 C 6.0000 -1.21433386 0.26958133 0.08450543
3 C 6.0000 -0.49519723 1.40634965 0.04692816
4 N 7.0000 0.87856092 1.41935628 -0.03791864
5 H 1.0000 1.38833324 2.28472866 -0.07123453
6 C 6.0000 1.65566577 0.27498419 -0.10330875
7 O 8.0000 2.86544523 0.29790788 -0.18643545
8 N 7.0000 0.90444704 -0.88424266 -0.06113076
9 H 1.0000 1.42384350 -1.74917061 -0.11462544
10 C 6.0000 -0.49202970 -1.00319918 0.02269701
11 O 8.0000 -1.01208449 -2.10326059 0.03898327
12 H 1.0000 -3.12331238 1.23430521 0.24652761
13 H 1.0000 -3.02225281 -0.33506371 1.06110333
14 H 1.0000 -3.14154844 -0.27390536 -0.68184413
15 H 1.0000 -0.95983603 2.38103110 0.08626477
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6336322721
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6646535021 -0.1712128040 0.1048471456
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51267E-06
Largest S eigenvalue : 8.03143E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.51D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 6308.6
Time prior to 1st pass: 6308.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948446001 -8.94D+02 8.86D-05 3.52D-04 6390.5
d= 0,ls=0.0,diis 2 -454.2949036918 -5.91D-05 1.20D-05 1.00D-05 6472.5
d= 0,ls=0.0,diis 3 -454.2949032035 4.88D-07 7.50D-06 1.66D-05 6554.4
Total DFT energy = -454.294903203472
One electron energy = -1488.555628160484
Coulomb energy = 655.114244179017
Exchange-Corr. energy = -60.487151494153
Nuclear repulsion energy = 439.633632272148
Numeric. integr. density = 65.999947934089
Total iterative time = 245.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911825D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463298 7 O s
165 0.044198 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911554D+01
MO Center= -1.0D+00, -2.1D+00, 3.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463257 11 O s
262 0.047166 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439528D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457120 4 N s
97 0.058641 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438064D+01
MO Center= 9.0D-01, -8.8D-01, -6.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457105 8 N s
194 0.066656 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033517D+01
MO Center= 1.7D+00, 2.7D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076032 6 C s 132 0.026743 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030173D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452867 10 C s
233 0.063034 10 C s 229 0.029129 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025838D+01
MO Center= -5.0D-01, 1.4D+00, 4.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565192 3 C s 60 0.452708 3 C s
68 0.056780 3 C s 64 0.032981 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020932D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565162 2 C s 31 0.452625 2 C s
39 0.057249 2 C s 43 -0.051797 2 C s
14 0.047181 1 C s 35 0.033922 2 C s
44 0.025165 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018595D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452814 1 C s
10 0.057036 1 C s 6 0.037577 1 C s
14 0.035308 1 C s 43 -0.035161 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091686D+00
MO Center= 1.6D+00, 1.0D-01, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.333480 7 O s 132 0.247033 6 C s
165 0.221209 7 O s 190 0.194876 8 N s
93 0.187011 4 N s 258 0.127679 11 O s
157 -0.115191 7 O s 136 0.112058 6 C s
128 -0.107490 6 C s 229 0.105035 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059673D+00
MO Center= -2.5D-01, -1.3D+00, -4.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.410109 11 O s 262 0.299144 11 O s
229 0.213139 10 C s 161 -0.183989 7 O s
165 -0.146159 7 O s 254 -0.142081 11 O s
233 0.106914 10 C s 225 -0.096736 10 C s
253 -0.092256 11 O s 260 0.091889 11 O py
Vector 12 Occ=2.000000D+00 E=-9.926007D-01
MO Center= 1.0D+00, 7.3D-01, -5.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.367392 4 N s 161 -0.280067 7 O s
165 -0.195048 7 O s 64 0.163212 3 C s
97 0.149545 4 N s 89 -0.123652 4 N s
258 -0.121973 11 O s 133 -0.121038 6 C px
190 0.120897 8 N s 129 -0.097514 6 C px
Vector 13 Occ=2.000000D+00 E=-9.401626D-01
MO Center= 7.3D-01, -3.7D-01, -4.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420697 8 N s 93 -0.225208 4 N s
194 0.195880 8 N s 258 -0.176493 11 O s
186 -0.143855 8 N s 97 -0.124395 4 N s
262 -0.116654 11 O s 134 -0.095131 6 C py
185 -0.094327 8 N s 230 0.086996 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306864D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335241 2 C s 64 0.227221 3 C s
6 0.195326 1 C s 14 0.139794 1 C s
93 -0.139554 4 N s 39 0.137159 2 C s
43 -0.129538 2 C s 31 -0.127748 2 C s
229 0.105229 10 C s 30 -0.086091 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276707D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309453 1 C s 64 -0.264086 3 C s
132 0.161841 6 C s 94 0.141218 4 N px
10 0.119102 1 C s 2 -0.114209 1 C s
161 -0.101045 7 O s 68 -0.099608 3 C s
90 0.095302 4 N px 36 -0.094551 2 C px
Vector 16 Occ=2.000000D+00 E=-6.913059D-01
MO Center= -3.4D-01, 1.5D-01, 2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.208543 10 C s 6 0.203262 1 C s
35 -0.121023 2 C s 95 0.114363 4 N py
190 0.113290 8 N s 64 0.112331 3 C s
191 0.109860 8 N px 215 0.110285 9 H s
231 -0.098975 10 C py 132 -0.095235 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756429D-01
MO Center= 5.9D-01, -1.3D-03, -3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234406 6 C s 229 -0.214984 10 C s
191 0.168603 8 N px 258 0.147226 11 O s
192 0.142204 8 N py 95 -0.134854 4 N py
64 0.129076 3 C s 262 0.127532 11 O s
118 -0.122765 5 H s 187 0.111668 8 N px
Vector 18 Occ=2.000000D+00 E=-5.844577D-01
MO Center= -1.1D-01, 6.9D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.220002 4 N px 35 0.196126 2 C s
65 -0.190069 3 C px 90 0.149020 4 N px
6 -0.136143 1 C s 61 -0.133710 3 C px
118 0.122537 5 H s 98 0.102053 4 N px
215 0.098347 9 H s 191 0.096842 8 N px
Vector 19 Occ=2.000000D+00 E=-5.776532D-01
MO Center= -3.2D-02, 1.3D-01, 5.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 0.165792 10 C px 95 -0.164705 4 N py
134 0.165016 6 C py 37 0.157611 2 C py
191 -0.145891 8 N px 130 0.113744 6 C py
91 -0.112907 4 N py 226 0.112717 10 C px
64 0.109703 3 C s 33 0.108161 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337158D-01
MO Center= 4.0D-01, 3.4D-01, -2.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215708 8 N py 215 -0.176714 9 H s
66 0.149334 3 C py 188 0.147922 8 N py
313 0.136424 15 H s 214 -0.129595 9 H s
95 0.124485 4 N py 65 -0.109481 3 C px
312 0.109439 15 H s 62 0.107500 3 C py
Vector 21 Occ=2.000000D+00 E=-4.948123D-01
MO Center= 7.4D-01, 1.2D-01, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198474 6 C pz 96 0.173947 4 N pz
193 0.173173 8 N pz 197 0.141532 8 N pz
100 0.140705 4 N pz 131 0.131816 6 C pz
232 0.126069 10 C pz 164 0.123988 7 O pz
92 0.114242 4 N pz 189 0.113762 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854704D-01
MO Center= -8.6D-02, 1.1D-01, 5.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179211 11 O s 262 -0.178863 11 O s
66 0.171675 3 C py 260 0.165638 11 O py
229 0.146578 10 C s 313 0.139174 15 H s
62 0.125738 3 C py 165 -0.126000 7 O s
132 0.120813 6 C s 95 -0.118858 4 N py
Vector 23 Occ=2.000000D+00 E=-4.550144D-01
MO Center= 1.9D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299302 7 O px 165 0.291564 7 O s
161 0.227049 7 O s 158 0.215137 7 O px
133 -0.205703 6 C px 166 0.194883 7 O px
129 -0.140794 6 C px 14 0.136906 1 C s
132 -0.130142 6 C s 43 -0.116906 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414349D-01
MO Center= -1.1D+00, -1.0D+00, 6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243502 11 O s 260 0.233311 11 O py
231 -0.180872 10 C py 258 -0.173838 11 O s
256 0.167169 11 O py 264 0.150582 11 O py
259 0.146226 11 O px 8 0.130693 1 C py
227 -0.122778 10 C py 255 0.104092 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385359D-01
MO Center= -1.4D+00, -5.5D-02, 7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217745 1 C pz 5 0.155502 1 C pz
303 -0.153378 14 H s 293 0.144675 13 H s
13 0.137115 1 C pz 135 -0.129733 6 C pz
38 0.118557 2 C pz 164 -0.117077 7 O pz
302 -0.108346 14 H s 232 0.105039 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180138D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248960 1 C px 36 -0.239808 2 C px
3 0.171305 1 C px 32 -0.162673 2 C px
40 -0.139941 2 C px 11 0.138073 1 C px
35 0.108916 2 C s 94 -0.102127 4 N px
230 0.093298 10 C px 43 0.092371 2 C s
Vector 27 Occ=2.000000D+00 E=-4.101575D-01
MO Center= -7.4D-01, -6.1D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212051 11 O pz 232 0.200263 10 C pz
265 0.176501 11 O pz 96 -0.146735 4 N pz
257 0.144517 11 O pz 9 -0.143570 1 C pz
193 0.138325 8 N pz 228 0.134425 10 C pz
236 0.121580 10 C pz 100 -0.118477 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.011686D-01
MO Center= -2.2D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.244833 1 C py 283 0.217901 12 H s
4 0.176011 1 C py 282 0.154641 12 H s
12 0.151174 1 C py 231 0.131575 10 C py
284 0.121962 12 H s 293 -0.109859 13 H s
37 -0.107996 2 C py 259 -0.106232 11 O px
Vector 29 Occ=2.000000D+00 E=-3.719585D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209096 4 N pz 164 -0.202056 7 O pz
67 0.194277 3 C pz 100 0.180151 4 N pz
168 -0.169509 7 O pz 71 0.138466 3 C pz
92 0.137514 4 N pz 160 -0.137862 7 O pz
63 0.128875 3 C pz 135 -0.118980 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.094166D-01
MO Center= 1.9D+00, -3.6D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361983 7 O py 167 0.324633 7 O py
159 0.251446 7 O py 151 0.150427 6 C dxy
190 0.128862 8 N s 259 -0.128851 11 O px
263 -0.114853 11 O px 260 0.104449 11 O py
255 -0.089940 11 O px 264 0.089137 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009278D-01
MO Center= 7.9D-01, -9.2D-01, -5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304614 8 N pz 197 0.281228 8 N pz
261 -0.239338 11 O pz 164 -0.215230 7 O pz
265 -0.209582 11 O pz 189 0.201133 8 N pz
168 -0.187230 7 O pz 257 -0.163472 11 O pz
160 -0.147203 7 O pz 201 0.075385 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809191D-01
MO Center= -2.2D-01, -1.4D+00, -2.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327828 11 O px 263 0.306210 11 O px
255 0.228385 11 O px 163 0.181173 7 O py
167 0.169933 7 O py 260 -0.154773 11 O py
264 -0.143794 11 O py 191 0.127977 8 N px
159 0.125352 7 O py 256 -0.107052 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558756D-01
MO Center= -2.2D-01, 4.7D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243344 2 C pz 96 -0.226886 4 N pz
100 -0.228006 4 N pz 42 0.208028 2 C pz
71 0.163885 3 C pz 34 0.160408 2 C pz
67 0.160623 3 C pz 164 0.159131 7 O pz
92 -0.150697 4 N pz 168 0.146428 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.681804D-02
MO Center= -5.0D-01, 2.3D-01, 3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.585196 2 C pz 75 -0.550419 3 C pz
71 -0.408156 3 C pz 236 0.281981 10 C pz
67 -0.264404 3 C pz 42 0.242992 2 C pz
104 0.223221 4 N pz 232 0.208449 10 C pz
17 -0.193619 1 C pz 265 -0.186733 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.463998D-02
MO Center= -1.2D-02, 2.9D+00, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.430996 1 C s 315 -2.395811 15 H s
237 1.654133 10 C s 74 1.520882 3 C py
43 -1.400162 2 C s 120 -1.057320 5 H s
44 0.987054 2 C px 72 0.610363 3 C s
239 0.606754 10 C py 73 -0.550300 3 C px
Vector 36 Occ=0.000000D+00 E=-5.718921D-03
MO Center= 8.9D-01, 2.3D-02, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626020 2 C pz 139 0.534017 6 C pz
135 0.333569 6 C pz 75 -0.325079 3 C pz
240 -0.317557 10 C pz 236 -0.302625 10 C pz
168 -0.251265 7 O pz 131 0.220121 6 C pz
172 -0.214501 7 O pz 42 0.209097 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.150648D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.717886 1 C s 43 -4.969203 2 C s
237 2.694348 10 C s 285 -1.594060 12 H s
305 -1.225769 14 H s 295 -1.212749 13 H s
120 1.163702 5 H s 72 -1.052417 3 C s
239 0.902847 10 C py 44 0.832598 2 C px
Vector 38 Occ=0.000000D+00 E= 4.473951D-03
MO Center= 5.9D-01, -7.4D-01, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.846029 2 C s 217 -1.645252 9 H s
315 1.638750 15 H s 101 1.477144 4 N s
14 -1.353591 1 C s 140 -1.353964 6 C s
44 -1.335631 2 C px 237 -1.109205 10 C s
285 1.096535 12 H s 238 0.849954 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562358D-02
MO Center= -3.1D-01, 3.3D-01, -4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.825117 1 C s 43 -3.702279 2 C s
315 3.254115 15 H s 217 1.984787 9 H s
120 -1.890139 5 H s 72 -1.689689 3 C s
74 -1.609612 3 C py 305 -1.596402 14 H s
295 -1.393745 13 H s 198 1.193887 8 N s
Vector 40 Occ=0.000000D+00 E= 2.831882D-02
MO Center= -1.6D+00, 2.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.962195 13 H s 305 -1.928059 14 H s
75 1.129575 3 C pz 46 -0.986241 2 C pz
240 0.548453 10 C pz 143 0.545002 6 C pz
104 -0.429460 4 N pz 43 0.402471 2 C s
201 -0.334955 8 N pz 315 -0.312786 15 H s
Vector 41 Occ=0.000000D+00 E= 3.744284D-02
MO Center= -1.2D+00, 7.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.050283 1 C s 43 -10.003906 2 C s
237 4.991270 10 C s 44 3.220603 2 C px
315 3.135568 15 H s 285 -3.097960 12 H s
15 2.486670 1 C px 45 2.236867 2 C py
101 -2.067790 4 N s 72 -2.057217 3 C s
Vector 42 Occ=0.000000D+00 E= 4.655006D-02
MO Center= -7.3D-01, 3.6D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.408291 1 C s 285 4.079854 12 H s
43 -3.944257 2 C s 237 3.167481 10 C s
315 -2.429417 15 H s 44 2.322150 2 C px
198 -1.850548 8 N s 15 1.786031 1 C px
295 -1.675739 13 H s 239 1.435623 10 C py
Vector 43 Occ=0.000000D+00 E= 5.322534D-02
MO Center= -1.2D+00, 1.8D-01, 3.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.221167 14 H s 295 3.134231 13 H s
46 1.742989 2 C pz 17 -1.727661 1 C pz
75 -1.309596 3 C pz 240 -1.004351 10 C pz
143 -0.981433 6 C pz 201 0.581509 8 N pz
104 0.401192 4 N pz 43 0.245593 2 C s
Vector 44 Occ=0.000000D+00 E= 6.807041D-02
MO Center= -4.4D-01, 2.9D-01, 3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.530600 1 C pz 295 -1.387901 13 H s
75 1.271094 3 C pz 305 1.051021 14 H s
143 -0.942992 6 C pz 240 -0.835501 10 C pz
46 -0.805641 2 C pz 43 0.702453 2 C s
315 -0.678088 15 H s 285 0.515129 12 H s
Vector 45 Occ=0.000000D+00 E= 7.221218D-02
MO Center= 5.2D-01, 2.9D-01, -1.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.733611 15 H s 43 5.514841 2 C s
285 4.117928 12 H s 72 3.179016 3 C s
74 3.096800 3 C py 101 -2.803768 4 N s
141 -2.760083 6 C px 14 -2.536981 1 C s
44 -1.702834 2 C px 198 -1.561159 8 N s
Vector 46 Occ=0.000000D+00 E= 7.382233D-02
MO Center= -6.4D-01, 7.6D-01, 4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.053970 2 C s 14 -18.215399 1 C s
237 -8.630434 10 C s 44 -8.369223 2 C px
72 6.014611 3 C s 15 -4.907629 1 C px
73 3.163818 3 C px 45 -3.076161 2 C py
101 -3.046444 4 N s 140 2.890295 6 C s
Vector 47 Occ=0.000000D+00 E= 8.239977D-02
MO Center= -1.1D+00, 9.5D-01, 9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.666975 1 C s 43 -15.545247 2 C s
237 8.950271 10 C s 44 7.686959 2 C px
315 -7.647136 15 H s 74 7.178314 3 C py
15 5.490125 1 C px 239 5.228189 10 C py
140 -5.078049 6 C s 45 2.154549 2 C py
Vector 48 Occ=0.000000D+00 E= 9.328480D-02
MO Center= -5.7D-01, 1.8D+00, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.951009 6 C s 315 -4.883724 15 H s
74 4.508434 3 C py 73 -3.031727 3 C px
120 -2.796827 5 H s 101 -2.397521 4 N s
72 2.266728 3 C s 238 -1.931830 10 C px
237 1.840801 10 C s 44 1.672794 2 C px
Vector 49 Occ=0.000000D+00 E= 9.833846D-02
MO Center= -7.8D-01, 2.8D-01, 4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.919743 1 C pz 46 -1.088065 2 C pz
294 -1.019756 13 H s 304 0.993147 14 H s
295 -0.937783 13 H s 305 0.784565 14 H s
236 -0.445939 10 C pz 139 -0.407872 6 C pz
13 0.381861 1 C pz 42 0.379581 2 C pz
Vector 50 Occ=0.000000D+00 E= 1.085485D-01
MO Center= 7.8D-02, -4.3D-01, -4.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.853332 8 N s 73 7.000015 3 C px
101 -7.028413 4 N s 43 5.522778 2 C s
14 -5.207915 1 C s 140 -5.227639 6 C s
237 -4.987630 10 C s 120 -4.133203 5 H s
45 4.082177 2 C py 217 3.186074 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127261D-01
MO Center= 7.5D-02, -5.2D-01, -6.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.889331 14 H s 295 -2.674169 13 H s
240 2.660081 10 C pz 143 -1.680203 6 C pz
17 1.647265 1 C pz 46 -1.544613 2 C pz
75 0.892241 3 C pz 14 -0.519722 1 C s
238 0.500846 10 C px 43 0.449571 2 C s
Vector 52 Occ=0.000000D+00 E= 1.142262D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.114415 1 C s 43 -9.455110 2 C s
238 -6.319548 10 C px 285 -4.025143 12 H s
237 3.947377 10 C s 217 3.732287 9 H s
198 3.644718 8 N s 45 3.530662 2 C py
295 -2.711658 13 H s 305 -2.451921 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198265D-01
MO Center= 2.8D-01, 3.5D-01, 6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.170450 1 C s 140 -7.396184 6 C s
73 6.086589 3 C px 237 4.638459 10 C s
141 4.249935 6 C px 142 -4.257450 6 C py
74 3.408604 3 C py 72 2.817612 3 C s
315 -2.707586 15 H s 266 -2.156407 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223520D-01
MO Center= -1.0D+00, 5.7D-01, -8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.532360 1 C pz 305 4.216639 14 H s
295 -4.126184 13 H s 46 -1.429129 2 C pz
43 -1.421924 2 C s 140 1.288942 6 C s
143 1.177936 6 C pz 73 -0.934445 3 C px
75 -0.876931 3 C pz 304 0.859562 14 H s
Vector 55 Occ=0.000000D+00 E= 1.267233D-01
MO Center= -3.3D-01, -3.9D-01, 5.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.511027 2 C s 14 -13.774384 1 C s
238 9.517507 10 C px 45 -9.233029 2 C py
44 -7.665800 2 C px 142 5.391779 6 C py
72 4.645444 3 C s 15 -4.327577 1 C px
285 -3.818786 12 H s 237 -3.276709 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334506D-01
MO Center= 1.6D-01, -2.2D-01, -3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.399072 1 C s 140 -7.633071 6 C s
73 4.355333 3 C px 141 4.350435 6 C px
315 4.355995 15 H s 237 4.120809 10 C s
120 -3.529838 5 H s 238 3.360995 10 C px
16 -3.228893 1 C py 305 -3.012344 14 H s
Vector 57 Occ=0.000000D+00 E= 1.418103D-01
MO Center= 8.1D-02, 8.8D-01, 1.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.864278 2 C s 14 -11.154979 1 C s
315 -8.825139 15 H s 72 8.664330 3 C s
74 5.481968 3 C py 103 -5.341892 4 N py
217 -4.134526 9 H s 68 -3.932485 3 C s
142 -3.667351 6 C py 285 3.421762 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442335D-01
MO Center= -9.9D-01, -4.6D-02, 7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.757755 2 C pz 240 -3.562460 10 C pz
75 -3.231481 3 C pz 17 -2.493412 1 C pz
143 0.716971 6 C pz 44 0.555022 2 C px
42 -0.450015 2 C pz 295 0.368281 13 H s
305 -0.368146 14 H s 269 0.285013 11 O pz
Vector 59 Occ=0.000000D+00 E= 1.532990D-01
MO Center= -1.4D+00, 4.1D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.418073 2 C s 14 11.682552 1 C s
140 7.808091 6 C s 285 -6.698049 12 H s
16 4.808346 1 C py 73 4.632401 3 C px
72 -4.452226 3 C s 315 3.913825 15 H s
101 -3.098339 4 N s 237 2.848884 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616646D-01
MO Center= -9.1D-01, 7.9D-01, 6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.023539 2 C s 285 -6.982199 12 H s
315 6.607121 15 H s 74 -6.474669 3 C py
14 -5.777339 1 C s 140 -5.484802 6 C s
15 -4.911192 1 C px 142 -4.115989 6 C py
101 3.841929 4 N s 102 3.609019 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728562D-01
MO Center= -7.2D-01, -2.3D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.329491 2 C s 14 -20.754667 1 C s
44 -11.157453 2 C px 237 -10.176100 10 C s
239 -6.588399 10 C py 15 -5.710658 1 C px
140 5.509485 6 C s 72 5.382172 3 C s
142 -5.258609 6 C py 74 -3.974374 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738975D-01
MO Center= -1.4D+00, 1.1D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.984514 2 C s 14 -5.751050 1 C s
305 -5.336712 14 H s 295 4.842352 13 H s
17 -3.988194 1 C pz 44 -3.406255 2 C px
237 -2.951939 10 C s 46 2.002824 2 C pz
104 -2.009191 4 N pz 239 -1.916815 10 C py
Vector 63 Occ=0.000000D+00 E= 1.811450D-01
MO Center= -5.0D-01, -1.3D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.462248 1 C s 43 -11.484219 2 C s
238 8.739000 10 C px 45 7.296710 2 C py
198 -6.976636 8 N s 15 6.311165 1 C px
16 -5.892028 1 C py 237 5.280044 10 C s
285 5.108448 12 H s 142 -3.694193 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963799D-01
MO Center= -5.3D-01, 4.0D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.782620 2 C s 14 39.279779 1 C s
44 21.646749 2 C px 237 20.367174 10 C s
15 8.830296 1 C px 45 7.181536 2 C py
72 -6.625118 3 C s 238 -6.527053 10 C px
239 6.441392 10 C py 140 -4.872458 6 C s
Vector 65 Occ=0.000000D+00 E= 1.979118D-01
MO Center= 4.7D-01, 4.5D-01, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.656368 4 N s 140 -7.206783 6 C s
14 -6.974350 1 C s 198 6.934702 8 N s
43 5.754365 2 C s 136 -5.229005 6 C s
73 -4.819714 3 C px 74 4.334662 3 C py
315 -4.096464 15 H s 39 3.148348 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999857D-01
MO Center= -1.2D+00, 1.0D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.858204 2 C s 14 4.806920 1 C s
44 2.878775 2 C px 237 2.670314 10 C s
294 -2.257720 13 H s 304 2.192655 14 H s
75 -2.020710 3 C pz 240 1.782643 10 C pz
104 1.603812 4 N pz 201 -1.557061 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.056631D-01
MO Center= -1.4D+00, 1.8D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.155443 1 C s 43 -67.119762 2 C s
237 31.717643 10 C s 44 28.940699 2 C px
15 14.742123 1 C px 72 -14.237136 3 C s
45 13.270482 2 C py 140 -11.601755 6 C s
239 5.302925 10 C py 199 5.154222 8 N px
Vector 68 Occ=0.000000D+00 E= 2.118075D-01
MO Center= -3.0D-02, 2.6D-01, 1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -16.023749 6 C s 14 14.783644 1 C s
238 11.490237 10 C px 73 9.877488 3 C px
237 7.216639 10 C s 72 6.702736 3 C s
15 6.131600 1 C px 198 -5.995717 8 N s
74 5.956666 3 C py 102 5.611485 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126948D-01
MO Center= 8.8D-01, -1.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.044614 8 N pz 46 2.652254 2 C pz
240 -2.463316 10 C pz 104 2.358849 4 N pz
143 -2.079311 6 C pz 43 1.913740 2 C s
75 -1.878613 3 C pz 14 -1.636763 1 C s
295 1.508973 13 H s 305 -1.475633 14 H s
Vector 70 Occ=0.000000D+00 E= 2.345614D-01
MO Center= 4.0D-02, 7.7D-01, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.789605 1 C s 43 -20.399649 2 C s
140 -17.186445 6 C s 73 8.483748 3 C px
44 6.739514 2 C px 45 6.745228 2 C py
15 6.612527 1 C px 72 -6.244555 3 C s
198 6.134323 8 N s 315 5.896589 15 H s
Vector 71 Occ=0.000000D+00 E= 2.408890D-01
MO Center= 9.5D-02, 1.1D-01, 6.7D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.113394 4 N s 14 -6.008984 1 C s
74 5.802969 3 C py 73 -5.238435 3 C px
315 -5.248507 15 H s 136 -3.949033 6 C s
45 -3.923564 2 C py 43 2.545866 2 C s
238 -2.242391 10 C px 198 2.105707 8 N s
Vector 72 Occ=0.000000D+00 E= 2.438825D-01
MO Center= -4.8D-01, -1.3D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.528265 1 C s 43 -21.535440 2 C s
73 8.234416 3 C px 44 7.786257 2 C px
45 7.531759 2 C py 237 7.417215 10 C s
140 -6.471371 6 C s 200 -6.472670 8 N py
15 6.334653 1 C px 238 -6.072965 10 C px
Vector 73 Occ=0.000000D+00 E= 2.611178D-01
MO Center= -7.1D-02, 3.7D-01, 2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.655755 2 C s 14 -12.237809 1 C s
140 -8.709122 6 C s 238 6.694107 10 C px
198 -5.913675 8 N s 237 -5.554607 10 C s
74 -5.303877 3 C py 44 -4.447640 2 C px
285 4.279898 12 H s 72 3.822061 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630152D-01
MO Center= 1.5D+00, -3.8D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.229762 2 C pz 240 -1.976448 10 C pz
172 1.890128 7 O pz 143 -1.837507 6 C pz
17 -1.533831 1 C pz 295 1.321744 13 H s
269 1.234220 11 O pz 305 -1.165465 14 H s
201 1.054281 8 N pz 44 1.025408 2 C px
Vector 75 Occ=0.000000D+00 E= 2.714621D-01
MO Center= 6.8D-01, -2.4D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.774584 2 C s 14 -15.342873 1 C s
44 -12.246115 2 C px 198 9.752973 8 N s
237 -9.601553 10 C s 238 6.951048 10 C px
45 -6.481288 2 C py 101 -6.231578 4 N s
140 -5.544286 6 C s 73 5.069238 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865147D-01
MO Center= 8.6D-01, 7.0D-01, -4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.286295 4 N s 198 -10.034193 8 N s
238 6.867357 10 C px 74 -6.215086 3 C py
72 -6.077605 3 C s 73 -5.404702 3 C px
315 5.220902 15 H s 43 -4.475871 2 C s
102 -3.622036 4 N px 103 3.633845 4 N py
Vector 77 Occ=0.000000D+00 E= 2.981235D-01
MO Center= 5.0D-01, 8.4D-01, -1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.908456 8 N s 74 -13.307000 3 C py
315 11.139011 15 H s 14 -9.651333 1 C s
103 8.711016 4 N py 237 -7.849660 10 C s
238 -6.058035 10 C px 45 4.743964 2 C py
119 -4.501766 5 H s 142 4.355480 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031717D-01
MO Center= -4.5D-01, -8.0D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.465540 1 C s 238 8.958525 10 C px
198 -6.638028 8 N s 74 5.726328 3 C py
216 5.338383 9 H s 200 4.898159 8 N py
237 4.758660 10 C s 15 4.675753 1 C px
239 4.445014 10 C py 199 -4.415052 8 N px
Vector 79 Occ=0.000000D+00 E= 3.043381D-01
MO Center= -2.0D-01, -1.3D+00, 1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.993637 3 C px 140 -9.918884 6 C s
14 9.316932 1 C s 101 -8.438643 4 N s
45 8.032609 2 C py 233 -6.091152 10 C s
239 -6.104793 10 C py 136 -5.722953 6 C s
200 5.452523 8 N py 141 5.345931 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176679D-01
MO Center= 7.4D-02, -7.9D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.442121 2 C px 43 -5.084479 2 C s
101 -4.575606 4 N s 240 -4.088658 10 C pz
140 -3.977011 6 C s 14 3.698372 1 C s
10 -3.535317 1 C s 103 -3.077544 4 N py
119 2.861521 5 H s 15 2.838847 1 C px
Vector 81 Occ=0.000000D+00 E= 3.188540D-01
MO Center= -1.8D-01, -1.5D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.780381 2 C px 43 -8.268686 2 C s
101 -6.531900 4 N s 140 -5.535057 6 C s
14 5.476136 1 C s 10 -4.997263 1 C s
103 -4.812754 4 N py 119 4.445071 5 H s
15 4.062752 1 C px 237 3.770171 10 C s
Vector 82 Occ=0.000000D+00 E= 3.284855D-01
MO Center= 1.5D-01, 1.5D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.283086 1 C s 43 -16.703541 2 C s
237 9.301070 10 C s 142 7.838229 6 C py
199 6.466174 8 N px 72 -5.534505 3 C s
102 -5.270985 4 N px 39 -4.338557 2 C s
10 3.878799 1 C s 103 -3.889370 4 N py
Vector 83 Occ=0.000000D+00 E= 3.411668D-01
MO Center= 1.2D+00, -9.0D-02, -7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.524465 1 C s 140 -25.928955 6 C s
43 -22.451306 2 C s 44 19.477226 2 C px
237 18.488490 10 C s 141 11.141844 6 C px
15 6.619349 1 C px 45 5.588077 2 C py
39 -4.471250 2 C s 238 4.283341 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575261D-01
MO Center= 3.6D-01, -7.3D-02, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.934328 2 C s 14 -15.137319 1 C s
238 12.119277 10 C px 72 8.020518 3 C s
140 -6.631432 6 C s 102 5.811263 4 N px
44 -5.746028 2 C px 169 -5.388132 7 O s
200 5.347756 8 N py 74 5.274534 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645410D-01
MO Center= -5.3D-01, -4.9D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.903251 11 O s 74 7.711539 3 C py
200 -7.198878 8 N py 14 6.985682 1 C s
198 5.638927 8 N s 103 -5.539995 4 N py
45 -5.413818 2 C py 216 -5.394962 9 H s
237 5.069259 10 C s 142 4.894575 6 C py
Vector 86 Occ=0.000000D+00 E= 3.701216D-01
MO Center= 1.6D-01, -3.0D-01, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.427248 2 C s 14 -14.907856 1 C s
103 -9.727021 4 N py 44 -9.408195 2 C px
200 -8.306691 8 N py 237 -7.913917 10 C s
45 -6.570508 2 C py 238 6.214742 10 C px
72 5.759735 3 C s 73 5.328333 3 C px
Vector 87 Occ=0.000000D+00 E= 3.959482D-01
MO Center= 2.5D-01, -2.4D-01, -2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.183558 2 C s 74 -6.938705 3 C py
169 -6.006294 7 O s 73 5.632911 3 C px
315 5.540744 15 H s 44 -5.381032 2 C px
239 -5.069538 10 C py 266 -4.616138 11 O s
198 3.874556 8 N s 39 -3.698642 2 C s
Vector 88 Occ=0.000000D+00 E= 4.204476D-01
MO Center= 2.1D-01, -3.9D-01, 2.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.204359 2 C s 14 35.872407 1 C s
44 17.025762 2 C px 237 16.239869 10 C s
169 10.404424 7 O s 72 -9.328078 3 C s
15 7.863641 1 C px 140 -7.689716 6 C s
45 6.544303 2 C py 266 -5.759132 11 O s
Vector 89 Occ=0.000000D+00 E= 4.238791D-01
MO Center= -1.9D+00, 4.7D-01, 6.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.403556 2 C s 14 -9.434687 1 C s
44 -4.680236 2 C px 237 -4.263922 10 C s
17 -3.030104 1 C pz 72 2.786582 3 C s
169 -2.482931 7 O s 15 -2.069428 1 C px
305 -2.070037 14 H s 295 1.938286 13 H s
Vector 90 Occ=0.000000D+00 E= 4.477905D-01
MO Center= -7.3D-01, 4.5D-01, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.029897 2 C s 14 -9.421911 1 C s
68 -8.830996 3 C s 233 8.773647 10 C s
72 6.612682 3 C s 101 6.454245 4 N s
198 -5.577698 8 N s 39 5.390358 2 C s
44 -5.212339 2 C px 103 -4.864464 4 N py
Vector 91 Occ=0.000000D+00 E= 4.538744D-01
MO Center= -1.1D+00, -1.9D-01, 8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.344883 1 C s 43 -47.374975 2 C s
237 23.484349 10 C s 44 20.397024 2 C px
140 -11.913799 6 C s 15 11.328747 1 C px
45 10.886445 2 C py 39 9.405652 2 C s
72 -7.960177 3 C s 68 -7.262919 3 C s
Vector 92 Occ=0.000000D+00 E= 4.613797D-01
MO Center= 5.6D-01, 2.0D-01, -8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.987821 3 C s 199 7.633351 8 N px
233 7.210026 10 C s 10 -5.346424 1 C s
102 4.344242 4 N px 73 4.199306 3 C px
266 3.968783 11 O s 119 -3.783703 5 H s
40 -3.660448 2 C px 140 -3.575660 6 C s
Vector 93 Occ=0.000000D+00 E= 4.714861D-01
MO Center= -1.0D+00, 4.4D-01, 5.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.369087 3 C s 43 2.205946 2 C s
17 -1.877840 1 C pz 14 -1.721572 1 C s
136 -1.672405 6 C s 198 1.474437 8 N s
295 1.437351 13 H s 305 -1.271109 14 H s
44 -1.232831 2 C px 233 1.136083 10 C s
Vector 94 Occ=0.000000D+00 E= 4.880204D-01
MO Center= -2.0D+00, 1.4D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.154290 1 C s 43 -12.523093 2 C s
238 -6.784828 10 C px 136 -6.647778 6 C s
266 -5.765167 11 O s 237 5.347266 10 C s
233 4.923076 10 C s 16 4.632733 1 C py
44 4.544601 2 C px 285 -4.376129 12 H s
Vector 95 Occ=0.000000D+00 E= 5.075432D-01
MO Center= -6.8D-01, 2.4D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.345390 2 C s 39 6.210368 2 C s
102 3.871615 4 N px 140 -3.816377 6 C s
238 3.777804 10 C px 73 3.684062 3 C px
69 3.568575 3 C px 101 -3.249091 4 N s
136 3.018403 6 C s 44 -2.986014 2 C px
Vector 96 Occ=0.000000D+00 E= 5.186515D-01
MO Center= -1.7D+00, 1.2D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.714032 2 C s 46 -3.173301 2 C pz
17 2.363219 1 C pz 13 -2.267302 1 C pz
305 2.077160 14 H s 14 -2.042367 1 C s
295 -1.989511 13 H s 44 -1.924613 2 C px
304 -1.824033 14 H s 240 1.561550 10 C pz
Vector 97 Occ=0.000000D+00 E= 5.237054D-01
MO Center= -9.9D-01, 1.2D+00, 1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.486552 2 C s 14 -2.073484 1 C s
71 1.758865 3 C pz 304 1.495116 14 H s
294 -1.337036 13 H s 75 -1.151871 3 C pz
44 -1.086703 2 C px 13 0.932905 1 C pz
237 -0.922786 10 C s 136 -0.820284 6 C s
Vector 98 Occ=0.000000D+00 E= 5.304254D-01
MO Center= -4.5D-01, 1.2D-01, 7.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.889679 2 C s 14 -18.473369 1 C s
44 -11.592226 2 C px 136 -9.963654 6 C s
237 -8.985833 10 C s 45 -6.737470 2 C py
140 -6.495555 6 C s 200 6.522181 8 N py
101 6.434893 4 N s 198 6.424588 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362514D-01
MO Center= -5.4D-01, 8.8D-01, 6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.382828 10 C s 73 -9.104765 3 C px
101 8.604781 4 N s 140 7.851359 6 C s
68 -7.501756 3 C s 198 -7.282877 8 N s
136 6.200946 6 C s 314 -4.924166 15 H s
45 -4.736329 2 C py 103 4.656519 4 N py
Vector 100 Occ=0.000000D+00 E= 5.574428D-01
MO Center= -2.2D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.357446 2 C s 10 -19.173382 1 C s
14 -18.967584 1 C s 237 -10.101057 10 C s
44 -8.120689 2 C px 101 -6.114702 4 N s
72 6.060494 3 C s 6 5.975022 1 C s
68 5.075696 3 C s 239 -4.838697 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659939D-01
MO Center= -2.2D-01, -1.2D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.708511 2 C s 14 -11.422753 1 C s
101 -9.958367 4 N s 44 -9.276693 2 C px
198 -8.620038 8 N s 238 7.710155 10 C px
68 6.338889 3 C s 72 6.210355 3 C s
233 5.829704 10 C s 200 5.532711 8 N py
Vector 102 Occ=0.000000D+00 E= 5.735616D-01
MO Center= -8.1D-01, -3.8D-01, 4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.122911 1 C pz 305 -2.030424 14 H s
295 1.979984 13 H s 43 1.770534 2 C s
294 -1.507929 13 H s 236 1.347258 10 C pz
304 1.167147 14 H s 46 -1.076308 2 C pz
101 -1.048091 4 N s 139 -1.027677 6 C pz
Vector 103 Occ=0.000000D+00 E= 5.840602D-01
MO Center= -4.6D-01, -6.3D-02, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.425508 1 C pz 43 -2.251559 2 C s
46 -1.661537 2 C pz 304 1.595864 14 H s
139 1.559702 6 C pz 14 1.401329 1 C s
295 1.331514 13 H s 294 -1.306619 13 H s
305 -1.203821 14 H s 240 0.974108 10 C pz
Vector 104 Occ=0.000000D+00 E= 5.917894D-01
MO Center= -1.2D+00, -1.4D-01, 9.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.288504 10 C s 198 -8.026689 8 N s
39 -6.960905 2 C s 12 3.338066 1 C py
136 3.175659 6 C s 238 3.004456 10 C px
229 -2.857932 10 C s 194 -2.669814 8 N s
140 2.209664 6 C s 284 -2.099358 12 H s
Vector 105 Occ=0.000000D+00 E= 6.003503D-01
MO Center= -7.8D-01, 1.7D+00, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.107050 3 C s 74 10.599898 3 C py
101 -8.437718 4 N s 237 7.787887 10 C s
14 7.742151 1 C s 140 7.285032 6 C s
43 -7.241062 2 C s 314 -6.888107 15 H s
315 -6.383357 15 H s 136 5.591859 6 C s
Vector 106 Occ=0.000000D+00 E= 6.111257D-01
MO Center= 2.1D-01, 2.3D-01, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.501512 10 C pz 139 1.168582 6 C pz
199 -1.148365 8 N px 102 1.120886 4 N px
142 -0.998927 6 C py 42 -0.741680 2 C pz
138 -0.741829 6 C py 101 0.725279 4 N s
41 0.717768 2 C py 104 -0.707832 4 N pz
Vector 107 Occ=0.000000D+00 E= 6.142725D-01
MO Center= -4.8D-01, 1.1D-01, 5.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.795925 6 C s 14 15.419162 1 C s
43 -15.486294 2 C s 39 -9.566814 2 C s
198 -8.124698 8 N s 237 7.861829 10 C s
10 7.153256 1 C s 45 6.332894 2 C py
101 -5.696817 4 N s 44 5.349784 2 C px
Vector 108 Occ=0.000000D+00 E= 6.236696D-01
MO Center= -8.1D-01, 3.2D-01, 1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.436403 2 C s 14 -2.210870 1 C s
46 -1.989321 2 C pz 42 1.880863 2 C pz
236 -1.197809 10 C pz 237 -1.149297 10 C s
44 -1.049799 2 C px 136 -0.988527 6 C s
17 0.914223 1 C pz 199 -0.874883 8 N px
Vector 109 Occ=0.000000D+00 E= 6.329014D-01
MO Center= 8.3D-01, 4.7D-01, 2.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.271156 2 C s 14 -13.694704 1 C s
136 -8.405551 6 C s 199 -8.352531 8 N px
102 7.605687 4 N px 237 -7.254419 10 C s
142 -7.142184 6 C py 44 -6.985062 2 C px
72 6.821690 3 C s 216 5.818529 9 H s
Vector 110 Occ=0.000000D+00 E= 6.415869D-01
MO Center= 7.2D-01, 2.6D-01, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.356330 6 C s 39 9.996524 2 C s
10 -9.887101 1 C s 14 -8.407006 1 C s
140 7.620082 6 C s 169 -5.777588 7 O s
132 -5.594787 6 C s 238 -4.029366 10 C px
200 -3.489719 8 N py 304 3.425298 14 H s
Vector 111 Occ=0.000000D+00 E= 6.569439D-01
MO Center= 1.4D-01, 1.1D-01, -2.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.385497 10 C s 43 12.741669 2 C s
68 9.049449 3 C s 101 -7.921102 4 N s
238 7.046244 10 C px 72 5.061772 3 C s
198 -4.571821 8 N s 44 -4.440668 2 C px
229 -4.459783 10 C s 199 4.079781 8 N px
Vector 112 Occ=0.000000D+00 E= 6.693546D-01
MO Center= -5.8D-01, -2.7D-01, 5.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.370274 2 C s 10 9.314713 1 C s
266 -6.322891 11 O s 74 5.746190 3 C py
233 5.672406 10 C s 40 4.736363 2 C px
45 -3.959705 2 C py 68 3.913197 3 C s
234 -3.739003 10 C px 314 -3.636582 15 H s
Vector 113 Occ=0.000000D+00 E= 6.840535D-01
MO Center= -4.8D-01, -7.9D-02, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.209950 10 C s 39 10.797435 2 C s
14 -6.882651 1 C s 200 6.663479 8 N py
44 6.403384 2 C px 103 6.142169 4 N py
119 -5.663680 5 H s 140 -5.070670 6 C s
216 4.877872 9 H s 40 4.813270 2 C px
Vector 114 Occ=0.000000D+00 E= 6.916028D-01
MO Center= 3.6D-01, 8.7D-01, -2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.196827 3 C s 44 2.183552 2 C px
39 2.032055 2 C s 233 -1.604222 10 C s
304 1.608259 14 H s 42 -1.558250 2 C pz
14 -1.301542 1 C s 13 1.238546 1 C pz
140 -1.234635 6 C s 137 -1.166262 6 C px
Vector 115 Occ=0.000000D+00 E= 6.963778D-01
MO Center= -3.8D-01, 2.9D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.428733 8 N py 216 7.800636 9 H s
68 7.135943 3 C s 103 6.672501 4 N py
238 6.679540 10 C px 119 -6.274699 5 H s
10 -5.772723 1 C s 101 5.502071 4 N s
44 -5.367268 2 C px 233 -5.272156 10 C s
Vector 116 Occ=0.000000D+00 E= 7.110699D-01
MO Center= 3.2D-01, -6.1D-01, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.839696 2 C pz 201 1.705099 8 N pz
240 -1.536813 10 C pz 139 -1.043498 6 C pz
17 -0.985002 1 C pz 13 0.960753 1 C pz
295 0.856046 13 H s 305 -0.797293 14 H s
143 -0.762113 6 C pz 198 0.757546 8 N s
Vector 117 Occ=0.000000D+00 E= 7.123358D-01
MO Center= 3.4D-01, -1.1D-01, -3.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.805564 8 N s 39 7.708643 2 C s
140 -6.495477 6 C s 68 -5.614036 3 C s
101 -5.500025 4 N s 41 5.448812 2 C py
97 -4.727722 4 N s 70 4.663400 3 C py
10 -3.892548 1 C s 138 3.815385 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351012D-01
MO Center= 7.7D-01, 2.7D-01, -4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.654837 1 C s 43 -18.260648 2 C s
140 -13.641369 6 C s 237 12.891153 10 C s
44 11.203468 2 C px 198 -6.770198 8 N s
101 6.441179 4 N s 233 6.397375 10 C s
15 5.353781 1 C px 68 5.307468 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511687D-01
MO Center= 7.8D-02, -5.9D-02, 6.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.124777 2 C s 68 -12.797353 3 C s
43 12.375168 2 C s 40 7.403144 2 C px
103 -7.359705 4 N py 198 -7.378065 8 N s
97 6.876149 4 N s 235 -6.699612 10 C py
72 5.894267 3 C s 74 5.742480 3 C py
Vector 120 Occ=0.000000D+00 E= 7.708690D-01
MO Center= 4.0D-01, 1.4D-02, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.222064 2 C pz 201 1.111802 8 N pz
240 -1.091486 10 C pz 17 -1.076256 1 C pz
154 0.969221 6 C dyz 198 -0.845338 8 N s
295 0.831048 13 H s 236 -0.799537 10 C pz
305 -0.772242 14 H s 251 0.667710 10 C dyz
Vector 121 Occ=0.000000D+00 E= 7.778064D-01
MO Center= 3.2D-01, 1.2D+00, -5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.081833 4 N pz 100 -1.149296 4 N pz
42 1.117321 2 C pz 75 -1.082462 3 C pz
71 -1.043808 3 C pz 143 -0.905192 6 C pz
236 -0.774128 10 C pz 201 0.765546 8 N pz
101 -0.754456 4 N s 13 -0.735488 1 C pz
Vector 122 Occ=0.000000D+00 E= 7.919474D-01
MO Center= 4.6D-01, 6.4D-01, 2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.328399 8 N s 101 14.198758 4 N s
68 -9.859828 3 C s 103 -8.729140 4 N py
97 -8.130421 4 N s 233 5.916565 10 C s
45 -5.827477 2 C py 199 5.372075 8 N px
119 5.341054 5 H s 70 5.215499 3 C py
Vector 123 Occ=0.000000D+00 E= 8.106189D-01
MO Center= 1.1D-01, -2.4D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.637588 1 C s 43 -6.978533 2 C s
10 -4.089646 1 C s 101 -3.626658 4 N s
44 3.580946 2 C px 39 3.234999 2 C s
237 3.202221 10 C s 40 -2.610310 2 C px
97 2.427804 4 N s 169 2.372897 7 O s
Vector 124 Occ=0.000000D+00 E= 8.123641D-01
MO Center= -1.8D-01, 3.8D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.345457 1 C s 43 -15.249938 2 C s
39 9.475146 2 C s 10 -8.982307 1 C s
44 7.840582 2 C px 237 7.874308 10 C s
101 -7.101201 4 N s 97 5.970513 4 N s
233 -5.796784 10 C s 136 -5.306526 6 C s
Vector 125 Occ=0.000000D+00 E= 8.335590D-01
MO Center= -1.6D+00, 2.2D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.208515 10 C s 198 -1.081776 8 N s
101 0.959127 4 N s 97 -0.802137 4 N s
41 0.765791 2 C py 42 -0.752054 2 C pz
249 -0.743742 10 C dxz 84 -0.739224 3 C dxz
14 0.695056 1 C s 43 -0.683276 2 C s
Vector 126 Occ=0.000000D+00 E= 8.408364D-01
MO Center= -2.3D-01, 1.2D-01, 2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.350025 2 C s 233 -10.730449 10 C s
14 6.290692 1 C s 140 -6.286043 6 C s
10 -4.920868 1 C s 97 4.622056 4 N s
73 4.282400 3 C px 41 -3.831237 2 C py
169 -3.809364 7 O s 200 3.798984 8 N py
Vector 127 Occ=0.000000D+00 E= 8.587634D-01
MO Center= -2.9D-01, 6.0D-01, 7.4D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.819943 1 C s 69 -6.945849 3 C px
39 -6.550263 2 C s 138 5.987592 6 C py
234 5.501431 10 C px 198 5.441528 8 N s
41 -4.989699 2 C py 98 -4.542374 4 N px
40 4.147393 2 C px 43 4.028917 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931256D-01
MO Center= -6.9D-01, 2.5D-01, 3.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.912543 6 C dxz 100 -0.885507 4 N pz
14 0.855689 1 C s 194 0.647554 8 N s
249 0.649642 10 C dxz 104 0.629137 4 N pz
84 0.613796 3 C dxz 43 -0.600882 2 C s
291 0.534205 12 H pz 10 -0.405774 1 C s
Vector 129 Occ=0.000000D+00 E= 9.023982D-01
MO Center= 1.1D-01, -1.1D-01, -1.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.970700 8 N s 10 8.513051 1 C s
97 7.849710 4 N s 266 6.025730 11 O s
262 5.597142 11 O s 235 5.565917 10 C py
233 -4.927319 10 C s 39 -4.626277 2 C s
138 -4.442942 6 C py 234 4.268331 10 C px
Vector 130 Occ=0.000000D+00 E= 9.177483D-01
MO Center= -4.0D-01, -9.3D-02, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.253958 8 N s 14 5.924340 1 C s
138 4.477219 6 C py 43 -4.179124 2 C s
237 4.032447 10 C s 233 -3.695048 10 C s
97 -3.646450 4 N s 40 3.536531 2 C px
234 -3.438712 10 C px 199 3.093551 8 N px
Vector 131 Occ=0.000000D+00 E= 9.472208D-01
MO Center= 8.7D-02, -2.7D-01, -7.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.267794 1 C s 43 -12.990507 2 C s
194 12.332282 8 N s 39 -9.760344 2 C s
234 -8.778584 10 C px 136 -7.657569 6 C s
137 7.511853 6 C px 44 6.874346 2 C px
140 -6.904719 6 C s 10 6.690249 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674698D-01
MO Center= -1.2D+00, 5.2D-01, 9.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.925177 2 C pz 71 -1.515091 3 C pz
86 1.305169 3 C dyz 100 1.112496 4 N pz
13 -0.813847 1 C pz 236 -0.808370 10 C pz
197 0.575851 8 N pz 303 -0.576168 14 H s
293 0.572786 13 H s 17 0.537957 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.927447D-01
MO Center= -8.6D-02, 2.4D-01, 3.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.010637 8 N pz 71 1.311810 3 C pz
154 1.308809 6 C dyz 100 -1.100319 4 N pz
13 0.931758 1 C pz 249 -0.902704 10 C dxz
28 -0.892417 1 C dyz 321 -0.800556 15 H pz
303 0.739978 14 H s 42 -0.706630 2 C pz
Vector 134 Occ=0.000000D+00 E= 9.990983D-01
MO Center= -6.0D-01, 7.0D-01, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.900797 3 C s 97 -10.828820 4 N s
40 -9.383204 2 C px 39 -6.605840 2 C s
234 5.706137 10 C px 41 -5.270525 2 C py
43 5.039550 2 C s 70 -4.940615 3 C py
14 -4.162849 1 C s 169 -4.033886 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019187D+00
MO Center= -6.3D-01, 4.0D-01, 4.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.369939 10 C s 10 -8.217090 1 C s
97 -6.976964 4 N s 40 -6.757780 2 C px
136 6.583435 6 C s 69 6.370299 3 C px
41 6.207791 2 C py 68 5.801769 3 C s
235 4.333164 10 C py 102 3.337927 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047459D+00
MO Center= -6.7D-01, 1.1D-01, 5.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 1.740994 10 C dyz 42 -1.335900 2 C pz
236 1.110338 10 C pz 28 1.045586 1 C dyz
57 0.845393 2 C dyz 100 0.791683 4 N pz
84 -0.752280 3 C dxz 152 0.749232 6 C dxz
26 0.721474 1 C dxz 293 0.646048 13 H s
Vector 137 Occ=0.000000D+00 E= 1.048518D+00
MO Center= -1.2D+00, -1.4D-01, 8.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.186881 2 C px 10 9.517185 1 C s
233 -8.276428 10 C s 194 6.680731 8 N s
68 -6.159827 3 C s 235 -5.192023 10 C py
39 4.367989 2 C s 70 4.309534 3 C py
43 -3.793285 2 C s 169 3.654123 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066581D+00
MO Center= 2.8D-01, -2.1D-01, -2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.764001 1 C pz 100 -1.451671 4 N pz
42 -1.196157 2 C pz 197 -1.101209 8 N pz
168 1.018242 7 O pz 265 0.970559 11 O pz
71 0.859929 3 C pz 139 0.842798 6 C pz
172 -0.845000 7 O pz 152 -0.834365 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094606D+00
MO Center= 4.4D-01, 3.5D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.534067 3 C s 40 -6.473956 2 C px
266 6.062239 11 O s 10 -5.798354 1 C s
70 -5.613487 3 C py 39 -5.507812 2 C s
169 -5.275571 7 O s 238 5.079487 10 C px
235 4.906841 10 C py 140 -4.871220 6 C s
Vector 140 Occ=0.000000D+00 E= 1.105595D+00
MO Center= 3.3D-01, -5.9D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.301899 6 C s 39 -5.992824 2 C s
235 4.142220 10 C py 266 3.325177 11 O s
169 -2.913926 7 O s 141 2.579044 6 C px
196 -2.348523 8 N py 140 -2.265027 6 C s
41 2.227345 2 C py 239 2.220447 10 C py
Vector 141 Occ=0.000000D+00 E= 1.109947D+00
MO Center= -8.6D-01, 1.5D-01, 1.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.281822 1 C pz 293 -1.538398 13 H s
303 1.455296 14 H s 100 1.397528 4 N pz
28 -1.325204 1 C dyz 17 -1.062816 1 C pz
265 0.905308 11 O pz 240 0.882513 10 C pz
152 0.833984 6 C dxz 269 -0.806078 11 O pz
Vector 142 Occ=0.000000D+00 E= 1.116729D+00
MO Center= 6.2D-01, 2.5D-01, -5.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.614897 10 C s 39 -8.011103 2 C s
235 4.422796 10 C py 40 -4.224455 2 C px
41 4.043739 2 C py 43 -3.770250 2 C s
262 -3.279003 11 O s 10 -3.247135 1 C s
165 2.754923 7 O s 198 -2.647597 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123165D+00
MO Center= -4.2D-02, 6.1D-01, 9.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.390466 2 C s 68 -1.358627 3 C s
13 -1.177194 1 C pz 70 1.080831 3 C py
168 1.073640 7 O pz 84 -1.041594 3 C dxz
100 0.987449 4 N pz 26 -0.980337 1 C dxz
86 0.933019 3 C dyz 233 0.888611 10 C s
Vector 144 Occ=0.000000D+00 E= 1.135818D+00
MO Center= 1.8D-02, -2.1D-01, 3.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.397117 3 C s 43 6.486015 2 C s
41 -5.650535 2 C py 39 -5.344461 2 C s
233 -5.043732 10 C s 235 -5.014069 10 C py
136 4.768994 6 C s 70 -4.666028 3 C py
14 -4.161681 1 C s 99 4.022805 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140589D+00
MO Center= -2.4D-01, -1.0D+00, -5.0D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.488521 10 C s 136 9.004926 6 C s
194 -8.266035 8 N s 97 -7.978985 4 N s
266 -5.093462 11 O s 39 -4.685900 2 C s
137 -4.364681 6 C px 196 -3.730427 8 N py
41 3.678647 2 C py 69 3.422503 3 C px
Vector 146 Occ=0.000000D+00 E= 1.172270D+00
MO Center= 1.2D+00, 7.8D-02, -6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.422176 7 O pz 240 -1.339405 10 C pz
197 1.295093 8 N pz 139 -1.195147 6 C pz
46 1.182298 2 C pz 43 1.109708 2 C s
13 0.974811 1 C pz 172 -0.974016 7 O pz
100 0.957681 4 N pz 143 0.907012 6 C pz
Vector 147 Occ=0.000000D+00 E= 1.180088D+00
MO Center= 1.1D+00, 3.9D-02, -8.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.187324 2 C s 43 5.458563 2 C s
41 5.047835 2 C py 233 -4.452693 10 C s
194 4.364013 8 N s 69 4.183454 3 C px
73 3.648717 3 C px 169 -3.589126 7 O s
142 -3.437917 6 C py 102 3.333721 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189958D+00
MO Center= -6.2D-01, 3.4D-01, 8.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.223458 1 C s 43 -19.590229 2 C s
136 -9.776578 6 C s 237 8.985559 10 C s
39 8.836073 2 C s 44 8.184985 2 C px
10 7.746022 1 C s 97 7.642783 4 N s
165 7.048984 7 O s 233 -6.689330 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190555D+00
MO Center= -1.0D+00, -1.1D+00, 4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.234085 1 C s 43 -3.088351 2 C s
13 2.524231 1 C pz 42 -1.624377 2 C pz
265 -1.589473 11 O pz 233 -1.538532 10 C s
237 1.501821 10 C s 240 -1.508820 10 C pz
17 -1.473989 1 C pz 197 -1.429587 8 N pz
Vector 150 Occ=0.000000D+00 E= 1.216260D+00
MO Center= -1.9D-01, 3.2D-01, 1.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.556917 2 C s 14 20.910898 1 C s
136 11.312400 6 C s 237 10.494657 10 C s
44 9.506311 2 C px 97 -8.351614 4 N s
194 -7.235851 8 N s 233 6.854949 10 C s
10 5.880832 1 C s 41 5.332427 2 C py
Vector 151 Occ=0.000000D+00 E= 1.230135D+00
MO Center= -1.2D+00, -3.4D-01, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.829358 2 C s 233 14.162147 10 C s
14 -12.753107 1 C s 10 -9.187185 1 C s
44 -7.220665 2 C px 41 6.909095 2 C py
235 6.903084 10 C py 237 -6.744282 10 C s
40 -5.443151 2 C px 238 5.092835 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234223D+00
MO Center= -9.4D-01, 1.5D-01, 5.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.642787 2 C dyz 233 -1.477305 10 C s
86 1.344593 3 C dyz 26 -1.310198 1 C dxz
39 1.187627 2 C s 46 -1.189777 2 C pz
84 0.976495 3 C dxz 55 0.961767 2 C dxz
240 0.886660 10 C pz 13 0.862839 1 C pz
Vector 153 Occ=0.000000D+00 E= 1.238856D+00
MO Center= -3.9D-01, 6.5D-02, 3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.065624 2 C s 39 19.770560 2 C s
14 -17.198994 1 C s 233 -15.995957 10 C s
136 -13.110223 6 C s 97 9.626374 4 N s
44 -8.917530 2 C px 237 -8.917030 10 C s
68 -7.047108 3 C s 70 6.739927 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256430D+00
MO Center= -7.0D-01, 2.0D-01, 3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.130731 10 C s 39 9.778651 2 C s
43 -7.097048 2 C s 68 -5.916248 3 C s
14 5.852350 1 C s 41 -5.274899 2 C py
235 -4.472266 10 C py 44 3.930386 2 C px
64 3.453521 3 C s 97 -3.301512 4 N s
Vector 155 Occ=0.000000D+00 E= 1.275747D+00
MO Center= -6.2D-01, 7.1D-01, 7.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.444853 3 C s 39 -12.281464 2 C s
70 -10.557059 3 C py 194 -10.499407 8 N s
40 -9.902799 2 C px 41 -9.497601 2 C py
97 -9.278168 4 N s 101 -9.202602 4 N s
234 6.501310 10 C px 98 6.385055 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281239D+00
MO Center= -6.8D-01, -1.3D-01, 5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.420320 2 C s 43 6.586007 2 C s
136 -6.596445 6 C s 262 -6.174447 11 O s
233 5.981908 10 C s 69 5.787714 3 C px
140 -5.705068 6 C s 238 5.684308 10 C px
97 -5.629051 4 N s 98 5.582162 4 N px
Vector 157 Occ=0.000000D+00 E= 1.303301D+00
MO Center= -1.0D+00, -5.4D-02, 6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.160004 1 C pz 55 1.607058 2 C dxz
57 -1.300192 2 C dyz 304 1.155835 14 H s
68 -1.121987 3 C s 97 1.067650 4 N s
294 -1.046270 13 H s 234 -1.000031 10 C px
194 0.994188 8 N s 210 0.805441 8 N dxz
Vector 158 Occ=0.000000D+00 E= 1.313700D+00
MO Center= -7.1D-01, -2.2D-01, 5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.820904 2 C s 136 -10.285081 6 C s
233 9.444182 10 C s 194 7.306380 8 N s
68 -5.492686 3 C s 196 5.095102 8 N py
235 -4.910544 10 C py 262 -4.496048 11 O s
43 4.007369 2 C s 70 3.765579 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340798D+00
MO Center= -5.6D-01, 3.8D-01, 3.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.527626 10 C s 43 10.988708 2 C s
68 -8.306351 3 C s 41 7.253117 2 C py
136 -5.980794 6 C s 165 5.519226 7 O s
14 -5.207841 1 C s 103 -4.655277 4 N py
44 -4.345445 2 C px 69 4.273495 3 C px
Vector 160 Occ=0.000000D+00 E= 1.352146D+00
MO Center= 1.1D-01, 1.5D-01, -1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.081428 2 C s 138 -5.500836 6 C py
69 4.963806 3 C px 41 4.795762 2 C py
99 -4.680631 4 N py 137 4.332176 6 C px
199 -4.328802 8 N px 98 4.257014 4 N px
233 -4.040863 10 C s 10 -3.813673 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373615D+00
MO Center= -2.6D-01, -5.0D-02, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.285697 1 C dyz 39 1.683705 2 C s
212 -1.234937 8 N dyz 26 -1.226142 1 C dxz
46 -1.016407 2 C pz 17 0.953701 1 C pz
210 -0.874677 8 N dxz 293 0.819046 13 H s
291 -0.808699 12 H pz 305 0.753998 14 H s
Vector 162 Occ=0.000000D+00 E= 1.380112D+00
MO Center= -2.9D-01, 5.7D-01, 1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.650600 6 C s 43 -9.080368 2 C s
262 7.886404 11 O s 233 6.993122 10 C s
235 6.765778 10 C py 68 -5.196669 3 C s
14 4.871486 1 C s 165 -4.626345 7 O s
40 -4.268361 2 C px 39 3.849833 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397578D+00
MO Center= 4.0D-01, 9.6D-01, -5.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.201004 3 C s 233 -8.978258 10 C s
119 -6.150776 5 H s 102 5.568925 4 N px
195 -5.364813 8 N px 234 -4.052719 10 C px
199 -3.665701 8 N px 64 -3.367526 3 C s
103 3.371416 4 N py 98 3.341683 4 N px
Vector 164 Occ=0.000000D+00 E= 1.412362D+00
MO Center= -3.1D-01, -3.4D-01, 4.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.718209 6 C s 68 -7.603566 3 C s
39 7.560658 2 C s 43 -6.121495 2 C s
137 -5.307023 6 C px 262 -5.077046 11 O s
235 -4.823953 10 C py 216 -4.687261 9 H s
69 -3.988267 3 C px 165 3.908258 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426366D+00
MO Center= -1.8D+00, -7.6D-02, 6.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.545939 1 C pz 28 -2.547032 1 C dyz
293 -2.523454 13 H s 303 2.534084 14 H s
304 1.815654 14 H s 9 1.721730 1 C pz
294 -1.572718 13 H s 301 1.422513 13 H pz
311 1.385417 14 H pz 137 1.051527 6 C px
Vector 166 Occ=0.000000D+00 E= 1.446859D+00
MO Center= -5.6D-01, -2.4D-04, 3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.211498 2 C s 216 -4.574810 9 H s
233 4.550324 10 C s 14 -4.127032 1 C s
45 -3.798935 2 C py 198 3.688781 8 N s
68 3.488703 3 C s 195 3.349690 8 N px
136 -3.228919 6 C s 39 -3.115518 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455074D+00
MO Center= -2.9D-01, 2.5D-01, 3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.076057 2 C px 136 11.393314 6 C s
39 9.274660 2 C s 97 8.970758 4 N s
68 -7.603179 3 C s 235 -7.438990 10 C py
70 7.262596 3 C py 194 6.331693 8 N s
266 -6.072999 11 O s 233 5.907488 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468704D+00
MO Center= -7.5D-01, 3.1D-03, 4.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.041852 3 C s 136 8.966284 6 C s
101 -8.054636 4 N s 39 -6.746517 2 C s
10 5.391291 1 C s 97 -5.275956 4 N s
233 4.950625 10 C s 41 -3.904138 2 C py
195 -3.846436 8 N px 64 -3.665079 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480714D+00
MO Center= -2.7D-01, 3.1D-01, 2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.998801 2 C dyz 26 1.886601 1 C dxz
28 -1.827914 1 C dyz 84 1.667984 3 C dxz
86 1.444115 3 C dyz 55 1.395285 2 C dxz
113 1.214792 4 N dxz 43 -1.206708 2 C s
14 1.146478 1 C s 10 1.033519 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486593D+00
MO Center= -7.1D-01, 8.5D-01, 2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.027760 1 C s 43 -7.794224 2 C s
10 7.324482 1 C s 136 -6.348206 6 C s
39 6.158453 2 C s 74 5.997050 3 C py
103 -5.699577 4 N py 68 -5.169877 3 C s
70 5.004234 3 C py 119 4.904672 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492568D+00
MO Center= -2.0D-01, 3.4D-02, 7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.274614 1 C s 28 -2.142101 1 C dyz
303 2.116405 14 H s 293 -1.854926 13 H s
13 1.567571 1 C pz 233 1.501563 10 C s
68 1.474961 3 C s 26 -1.453500 1 C dxz
14 1.390046 1 C s 39 -1.373172 2 C s
Vector 172 Occ=0.000000D+00 E= 1.511201D+00
MO Center= -1.2D+00, 2.2D-01, 8.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.783725 2 C s 68 -13.998307 3 C s
233 -13.673222 10 C s 10 -12.643210 1 C s
195 -5.774048 8 N px 40 5.276790 2 C px
198 4.421978 8 N s 6 4.366220 1 C s
29 4.100150 1 C dzz 70 4.091271 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519409D+00
MO Center= 1.9D-01, 1.8D-01, -7.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.552544 8 N s 233 -4.363775 10 C s
194 3.613353 8 N s 97 -3.030926 4 N s
14 -2.443915 1 C s 39 -2.417102 2 C s
101 -2.423065 4 N s 234 -2.293704 10 C px
237 -2.123398 10 C s 26 -2.080129 1 C dxz
Vector 174 Occ=0.000000D+00 E= 1.523667D+00
MO Center= 1.4D-01, -2.4D-01, -6.7D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.276469 2 C s 68 -11.472510 3 C s
198 -10.256615 8 N s 97 8.456647 4 N s
101 7.469720 4 N s 40 6.098972 2 C px
194 -6.126393 8 N s 138 -5.675082 6 C py
70 5.189903 3 C py 14 4.461682 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533638D+00
MO Center= 6.2D-01, 3.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.738456 6 C s 137 -12.247528 6 C px
165 11.097767 7 O s 97 -9.651372 4 N s
194 -8.501222 8 N s 101 -8.277566 4 N s
68 7.097688 3 C s 195 6.614425 8 N px
99 6.385449 4 N py 198 -5.841828 8 N s
Vector 176 Occ=0.000000D+00 E= 1.565679D+00
MO Center= -1.7D-01, 4.2D-01, 1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.436016 4 N px 41 8.177633 2 C py
233 8.184847 10 C s 69 7.879689 3 C px
235 6.100626 10 C py 138 -5.486843 6 C py
14 -4.676951 1 C s 140 4.349796 6 C s
40 -3.995419 2 C px 99 -3.806870 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591872D+00
MO Center= -1.1D+00, 6.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.246531 8 N s 98 -6.080483 4 N px
234 -6.010074 10 C px 41 5.445443 2 C py
40 4.426357 2 C px 140 -4.400004 6 C s
195 -4.123256 8 N px 165 -3.971865 7 O s
64 -3.814795 3 C s 262 -3.829616 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619440D+00
MO Center= -4.1D-01, 5.1D-01, 6.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.769936 1 C dxz 55 2.731704 2 C dxz
39 -2.214109 2 C s 86 1.927291 3 C dyz
68 1.378831 3 C s 293 1.353423 13 H s
84 -1.342561 3 C dxz 115 -1.255038 4 N dyz
233 1.222658 10 C s 113 -1.126315 4 N dxz
Vector 179 Occ=0.000000D+00 E= 1.620041D+00
MO Center= -1.2D+00, 1.4D-01, 5.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.138528 10 C s 39 -6.214657 2 C s
40 -6.042603 2 C px 235 5.892689 10 C py
10 -5.466632 1 C s 68 5.144624 3 C s
14 5.089392 1 C s 262 4.823137 11 O s
119 3.199395 5 H s 27 3.110319 1 C dyy
Vector 180 Occ=0.000000D+00 E= 1.637504D+00
MO Center= -1.1D+00, -2.5D-01, 5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.746722 2 C s 233 -16.577450 10 C s
68 -15.846464 3 C s 235 -13.075840 10 C py
40 12.741165 2 C px 262 -11.745592 11 O s
194 10.755875 8 N s 198 8.081927 8 N s
234 -7.432237 10 C px 196 6.603495 8 N py
Vector 181 Occ=0.000000D+00 E= 1.676250D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.363138 1 C s 43 -12.406752 2 C s
237 7.544470 10 C s 99 6.528728 4 N py
140 -6.110977 6 C s 137 -5.896980 6 C px
44 4.838501 2 C px 196 -4.065034 8 N py
136 4.003185 6 C s 6 3.724074 1 C s
Vector 182 Occ=0.000000D+00 E= 1.738922D+00
MO Center= 1.2D+00, 3.6D-01, -7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.331454 6 C s 194 -7.232105 8 N s
137 -6.782753 6 C px 97 -6.487456 4 N s
68 6.065333 3 C s 99 5.582846 4 N py
140 4.919623 6 C s 196 -4.581259 8 N py
198 -4.212733 8 N s 14 -4.139074 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775285D+00
MO Center= 5.0D-01, -7.4D-01, -3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.691466 2 C s 249 1.324900 10 C dxz
154 -1.284806 6 C dyz 278 -1.174724 11 O dxz
183 1.100760 7 O dyz 57 -1.056962 2 C dyz
10 -0.944822 1 C s 251 -0.850290 10 C dyz
197 -0.838951 8 N pz 115 -0.698474 4 N dyz
Vector 184 Occ=0.000000D+00 E= 1.782079D+00
MO Center= -3.4D-01, -8.0D-01, 1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.219751 1 C s 233 -5.889300 10 C s
195 -4.757664 8 N px 39 -4.604416 2 C s
137 4.478319 6 C px 41 -4.176119 2 C py
196 3.865103 8 N py 215 3.705987 9 H s
136 -3.652059 6 C s 194 3.438483 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786436D+00
MO Center= 2.0D-01, -1.2D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.619139 2 C s 233 -7.673377 10 C s
196 6.350120 8 N py 235 -5.675338 10 C py
98 4.872184 4 N px 64 4.255115 3 C s
215 4.116690 9 H s 85 3.691402 3 C dyy
10 -3.663900 1 C s 216 3.527395 9 H s
Vector 186 Occ=0.000000D+00 E= 1.835171D+00
MO Center= 3.3D-01, -1.3D-01, -2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.683069 10 C px 41 -5.914080 2 C py
195 5.915542 8 N px 138 5.781953 6 C py
14 -5.623880 1 C s 43 5.622489 2 C s
196 4.706412 8 N py 233 -3.976574 10 C s
235 -3.888388 10 C py 69 -3.788702 3 C px
Vector 187 Occ=0.000000D+00 E= 1.850872D+00
MO Center= 3.9D-01, -3.4D-01, -3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.295985 8 N s 97 -5.606070 4 N s
43 -4.074741 2 C s 14 3.436268 1 C s
233 -3.055641 10 C s 41 -2.471461 2 C py
216 -2.367496 9 H s 200 -2.214476 8 N py
190 -2.098535 8 N s 213 -2.060867 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928511D+00
MO Center= -6.8D-01, 7.1D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.772017 8 N s 10 6.732892 1 C s
97 -4.880082 4 N s 41 4.710696 2 C py
14 4.587065 1 C s 56 3.866723 2 C dyy
82 -3.744275 3 C dxx 69 3.595182 3 C px
43 -3.334186 2 C s 6 -3.101350 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985378D+00
MO Center= 7.8D-01, -2.5D-01, -5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.147755 6 C dyz 249 1.927299 10 C dxz
57 -1.742438 2 C dyz 210 1.679455 8 N dxz
113 -1.418593 4 N dxz 84 -1.330070 3 C dxz
183 -1.087627 7 O dyz 212 0.880961 8 N dyz
86 -0.703189 3 C dyz 278 -0.704090 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011012D+00
MO Center= 8.0D-01, 6.1D-01, -4.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.237876 4 N s 194 9.633231 8 N s
68 -7.810241 3 C s 39 7.190058 2 C s
233 -7.223185 10 C s 136 -5.413669 6 C s
14 4.807455 1 C s 137 4.706842 6 C px
101 -4.240413 4 N s 93 -4.009201 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039179D+00
MO Center= 3.1D-01, 4.1D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.173869 8 N s 14 9.479160 1 C s
43 -8.870052 2 C s 97 -6.215931 4 N s
198 -4.847362 8 N s 237 4.579126 10 C s
85 3.286300 3 C dyy 44 3.249346 2 C px
41 -3.071297 2 C py 138 2.852675 6 C py
Vector 192 Occ=0.000000D+00 E= 2.068228D+00
MO Center= 1.6D-01, -6.4D-02, -4.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 22.811229 8 N s 97 16.048326 4 N s
68 -13.688951 3 C s 136 -9.800523 6 C s
40 9.725569 2 C px 39 9.645741 2 C s
137 7.241231 6 C px 233 -6.474778 10 C s
70 6.320677 3 C py 235 -5.938096 10 C py
Vector 193 Occ=0.000000D+00 E= 2.087476D+00
MO Center= 1.6D+00, -7.4D-02, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.121064 8 N s 97 3.074749 4 N s
68 -2.793424 3 C s 152 2.376711 6 C dxz
39 1.958253 2 C s 136 -1.966012 6 C s
40 1.934721 2 C px 181 1.907763 7 O dxz
137 1.437294 6 C px 233 -1.353646 10 C s
Vector 194 Occ=0.000000D+00 E= 2.126166D+00
MO Center= -2.1D-01, -1.1D+00, 1.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.591629 10 C dyz 194 -2.343507 8 N s
97 -2.002484 4 N s 68 1.945861 3 C s
280 1.766672 11 O dyz 55 -1.556085 2 C dxz
152 -1.419970 6 C dxz 39 -1.351529 2 C s
26 -1.342678 1 C dxz 136 1.286417 6 C s
Vector 195 Occ=0.000000D+00 E= 2.133621D+00
MO Center= 1.8D-01, 8.5D-01, 1.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.068619 4 N s 198 -6.665422 8 N s
97 -6.168259 4 N s 233 6.043597 10 C s
68 -5.946970 3 C s 83 -5.422110 3 C dxy
313 -4.614808 15 H s 118 3.727477 5 H s
112 -3.676420 4 N dxy 85 3.302057 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285607D+00
MO Center= 9.3D-01, 1.2D-01, -5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.718943 2 C s 118 5.418789 5 H s
136 -5.352404 6 C s 215 5.295221 9 H s
137 4.256700 6 C px 14 -4.117767 1 C s
194 4.057860 8 N s 211 -3.989239 8 N dyy
101 3.919549 4 N s 150 3.816208 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328409D+00
MO Center= -4.3D-02, -5.7D-01, 9.6D-05, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.378773 9 H s 248 6.003853 10 C dxy
209 4.182041 8 N dxy 137 4.067112 6 C px
53 -3.679836 2 C dxx 165 -3.641581 7 O s
195 -3.566615 8 N px 56 3.200335 2 C dyy
198 2.722422 8 N s 196 2.639844 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355360D+00
MO Center= 6.2D-01, -9.4D-03, -3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.723836 8 N s 233 -5.097496 10 C s
118 -4.777917 5 H s 190 -4.381796 8 N s
208 -3.860921 8 N dxx 313 3.723397 15 H s
211 -3.536910 8 N dyy 40 3.218936 2 C px
83 3.129589 3 C dxy 215 2.964847 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408327D+00
MO Center= 4.8D-01, 3.7D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.056326 3 C s 118 3.883017 5 H s
111 -3.680108 4 N dxx 85 3.534626 3 C dyy
68 -3.372202 3 C s 39 3.120873 2 C s
93 -2.938404 4 N s 153 2.919950 6 C dyy
114 -2.872223 4 N dyy 53 -2.796763 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552586D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.342410 13 H s 303 -2.294651 14 H s
13 -1.480400 1 C pz 17 1.200376 1 C pz
292 -0.942531 13 H s 302 0.930605 14 H s
305 0.919661 14 H s 295 -0.907146 13 H s
9 -0.693416 1 C pz 301 -0.618450 13 H pz
Vector 201 Occ=0.000000D+00 E= 2.598165D+00
MO Center= 5.2D-01, -5.7D-01, -4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.955835 2 C s 165 5.751280 7 O s
43 -4.948304 2 C s 14 4.641195 1 C s
262 -3.793077 11 O s 68 -3.291460 3 C s
250 3.137103 10 C dyy 166 -3.000962 7 O px
194 2.963925 8 N s 151 2.909589 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615118D+00
MO Center= 3.1D-01, -7.6D-01, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.406455 11 O s 264 3.739233 11 O py
235 3.568758 10 C py 151 -3.178476 6 C dxy
43 -2.549589 2 C s 248 -2.511743 10 C dxy
247 -2.448820 10 C dxx 229 -2.407530 10 C s
101 2.246940 4 N s 233 -2.187109 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638561D+00
MO Center= 6.8D-01, -4.5D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.356769 11 O s 165 -6.268284 7 O s
235 6.059443 10 C py 194 -4.150981 8 N s
137 3.895445 6 C px 40 -3.507467 2 C px
264 3.377087 11 O py 39 -3.345123 2 C s
43 -3.221850 2 C s 151 2.977813 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715162D+00
MO Center= 1.2D+00, -3.8D-01, -6.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.565184 7 O s 14 -7.686173 1 C s
43 6.217609 2 C s 262 4.980333 11 O s
166 -4.605316 7 O px 132 -4.501003 6 C s
137 -4.478032 6 C px 194 -4.057322 8 N s
237 -3.612573 10 C s 44 -3.538861 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733825D+00
MO Center= -2.3D-01, 9.5D-02, 7.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.396473 7 O s 46 -1.194752 2 C pz
38 -1.020366 2 C pz 26 0.898477 1 C dxz
194 -0.896717 8 N s 262 0.871781 11 O s
135 -0.858442 6 C pz 293 0.838760 13 H s
232 -0.805772 10 C pz 34 0.786967 2 C pz
Vector 206 Occ=0.000000D+00 E= 2.779334D+00
MO Center= -2.2D+00, 4.8D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.580274 11 O s 194 4.457222 8 N s
283 -4.308861 12 H s 39 -3.624615 2 C s
165 -3.448590 7 O s 97 3.328622 4 N s
12 2.821694 1 C py 137 2.796940 6 C px
233 -2.729233 10 C s 238 2.660477 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832732D+00
MO Center= 1.9D-01, 7.3D-01, -1.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.284926 6 C pz 293 -1.231917 13 H s
303 1.191427 14 H s 67 1.170039 3 C pz
13 0.933396 1 C pz 131 0.844246 6 C pz
63 -0.826160 3 C pz 139 0.613907 6 C pz
181 -0.565256 7 O dxz 113 0.527267 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909898D+00
MO Center= -5.1D-01, -5.5D-01, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592907 10 C pz 303 -1.315009 14 H s
293 1.283931 13 H s 13 -1.156917 1 C pz
228 -1.036391 10 C pz 236 -0.817776 10 C pz
135 -0.785701 6 C pz 42 0.679858 2 C pz
57 0.622636 2 C dyz 280 -0.591773 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948217D+00
MO Center= -4.3D-01, 5.3D-01, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.440685 2 C pz 86 0.962342 3 C dyz
34 -0.935395 2 C pz 67 -0.884721 3 C pz
135 -0.821141 6 C pz 63 0.590694 3 C pz
139 0.580185 6 C pz 251 -0.576929 10 C dyz
42 -0.529468 2 C pz 131 0.526245 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965907D+00
MO Center= -7.5D-01, 6.1D-01, 5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.550705 1 C s 43 -4.594071 2 C s
313 -3.811239 15 H s 140 -3.547844 6 C s
97 3.137402 4 N s 70 2.872353 3 C py
165 -2.881768 7 O s 198 -2.881507 8 N s
266 2.847390 11 O s 136 -2.789144 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032764D+00
MO Center= 3.1D-01, 3.6D-02, -1.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.932936 8 N s 215 3.756079 9 H s
118 -3.498031 5 H s 196 3.145110 8 N py
68 -2.945813 3 C s 266 -2.463802 11 O s
99 2.420915 4 N py 97 2.363127 4 N s
101 -2.269050 4 N s 283 -2.225807 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074165D+00
MO Center= -1.4D-01, 8.1D-01, 2.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.124339 2 C s 68 -8.862391 3 C s
70 5.392281 3 C py 40 5.161814 2 C px
101 4.738746 4 N s 262 -4.639124 11 O s
97 4.596655 4 N s 99 -4.396889 4 N py
14 -4.324565 1 C s 233 -4.168105 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108976D+00
MO Center= -6.7D-01, -2.5D-01, 3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.341850 12 H s 198 3.028742 8 N s
215 2.990465 9 H s 196 2.963073 8 N py
6 -2.874684 1 C s 10 -2.795940 1 C s
165 2.736896 7 O s 303 2.556928 14 H s
293 2.436800 13 H s 68 2.145663 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131487D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.566403 13 H s 303 -1.392015 14 H s
13 -1.018052 1 C pz 28 1.006263 1 C dyz
80 0.735130 3 C dyz 22 -0.723321 1 C dyz
243 -0.724734 10 C dxz 9 -0.573955 1 C pz
51 -0.550550 2 C dyz 17 0.467293 1 C pz
Vector 215 Occ=0.000000D+00 E= 3.170842D+00
MO Center= -1.3D+00, 3.8D-01, 8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.520458 13 H s 26 1.415101 1 C dxz
303 -1.137706 14 H s 13 -1.036001 1 C pz
20 -0.891347 1 C dxz 28 0.868986 1 C dyz
80 -0.835378 3 C dyz 9 -0.693245 1 C pz
17 0.607897 1 C pz 39 0.608493 2 C s
Vector 216 Occ=0.000000D+00 E= 3.194526D+00
MO Center= 2.2D-01, 1.6D-01, -1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.593415 7 O s 68 5.090133 3 C s
97 -4.039952 4 N s 233 3.861990 10 C s
101 -2.904991 4 N s 64 -2.735658 3 C s
40 -2.700729 2 C px 14 2.639628 1 C s
99 2.513313 4 N py 82 -2.419619 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199064D+00
MO Center= -1.3D+00, 2.9D-01, 8.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.659968 1 C s 68 2.417710 3 C s
64 -2.307418 3 C s 10 2.006212 1 C s
165 -1.987971 7 O s 43 -1.898028 2 C s
85 -1.882728 3 C dyy 262 1.849537 11 O s
233 1.738951 10 C s 6 -1.656887 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229669D+00
MO Center= -2.7D-01, 2.8D-01, 2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.406731 7 O s 148 -1.002213 6 C dyz
43 0.899889 2 C s 68 -0.899212 3 C s
78 0.831246 3 C dxz 39 0.777282 2 C s
28 -0.705247 1 C dyz 26 -0.654683 1 C dxz
245 0.652006 10 C dyz 20 0.609835 1 C dxz
Vector 219 Occ=0.000000D+00 E= 3.237645D+00
MO Center= 1.1D+00, 2.9D-01, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.856992 7 O s 43 4.578325 2 C s
137 -3.976961 6 C px 68 -3.378707 3 C s
194 -3.310380 8 N s 39 2.693825 2 C s
140 -2.593096 6 C s 238 2.512536 10 C px
179 -2.282221 7 O dxx 182 -2.168832 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254985D+00
MO Center= -8.6D-01, -1.8D-01, 5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.107246 11 O s 43 -3.767826 2 C s
14 3.405914 1 C s 68 2.942835 3 C s
136 2.617289 6 C s 235 2.506364 10 C py
194 -2.446532 8 N s 196 -2.242351 8 N py
266 -2.113764 11 O s 41 -2.064981 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290630D+00
MO Center= 8.4D-01, 3.2D-01, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.464330 6 C dyz 154 -1.244618 6 C dyz
51 -0.595657 2 C dyz 146 -0.588931 6 C dxz
165 -0.522116 7 O s 78 0.503152 3 C dxz
84 -0.500593 3 C dxz 262 0.411406 11 O s
245 0.407801 10 C dyz 100 0.399300 4 N pz
Vector 222 Occ=0.000000D+00 E= 3.312174D+00
MO Center= -3.4D-01, 4.0D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 5.002833 11 O s 68 -4.136959 3 C s
43 3.851899 2 C s 14 -3.337084 1 C s
101 3.027255 4 N s 40 2.500371 2 C px
233 -2.476031 10 C s 10 2.137622 1 C s
266 -2.014061 11 O s 70 1.876240 3 C py
Vector 223 Occ=0.000000D+00 E= 3.325112D+00
MO Center= -4.5D-01, 7.8D-01, 3.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.534732 2 C s 313 -3.514737 15 H s
136 -3.379302 6 C s 97 3.326416 4 N s
85 2.545841 3 C dyy 53 -2.493717 2 C dxx
233 -2.505792 10 C s 10 -2.180828 1 C s
35 -2.182451 2 C s 69 -2.181403 3 C px
Vector 224 Occ=0.000000D+00 E= 3.340986D+00
MO Center= -1.4D+00, -3.0D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.677780 11 O s 40 -7.026589 2 C px
39 -5.458182 2 C s 235 5.437124 10 C py
10 -5.361729 1 C s 165 -3.942596 7 O s
14 -2.786773 1 C s 293 2.436869 13 H s
303 2.365617 14 H s 194 -2.246875 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364128D+00
MO Center= 6.7D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.540465 6 C dxz 152 -1.048373 6 C dxz
78 0.866709 3 C dxz 9 -0.443909 1 C pz
49 0.436332 2 C dxz 84 -0.424298 3 C dxz
57 0.418962 2 C dyz 243 0.412582 10 C dxz
303 -0.347949 14 H s 51 -0.342324 2 C dyz
Vector 226 Occ=0.000000D+00 E= 3.375630D+00
MO Center= -6.1D-01, -2.9D-01, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.603171 10 C dyz 251 -1.061283 10 C dyz
84 0.777377 3 C dxz 78 -0.739841 3 C dxz
26 0.471840 1 C dxz 39 -0.472016 2 C s
40 -0.406799 2 C px 68 0.408411 3 C s
28 -0.394884 1 C dyz 80 0.376473 3 C dyz
Vector 227 Occ=0.000000D+00 E= 3.404187D+00
MO Center= -3.7D-01, -2.5D-01, 2.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.678433 10 C dxz 243 1.564858 10 C dxz
80 0.909960 3 C dyz 42 -0.874547 2 C pz
68 -0.680275 3 C s 154 0.644069 6 C dyz
86 -0.561684 3 C dyz 197 0.563272 8 N pz
46 0.469630 2 C pz 148 -0.462855 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.431345D+00
MO Center= -9.7D-01, 5.5D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.744408 4 N px 39 3.686531 2 C s
69 3.683709 3 C px 97 -3.137248 4 N s
138 -2.433302 6 C py 234 -2.438554 10 C px
195 -2.376069 8 N px 41 1.888742 2 C py
313 -1.752626 15 H s 64 1.720806 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434164D+00
MO Center= 5.1D-02, -4.1D-01, -4.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.048062 10 C s 10 -6.224273 1 C s
40 -6.239698 2 C px 235 5.025512 10 C py
41 4.294982 2 C py 43 3.507306 2 C s
69 3.459083 3 C px 14 -3.310110 1 C s
39 -2.890800 2 C s 237 -2.578310 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474399D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.943908 3 C s 10 -7.715535 1 C s
40 -6.040977 2 C px 43 5.923662 2 C s
14 -4.953664 1 C s 41 -4.161938 2 C py
11 -3.860878 1 C px 70 -3.527357 3 C py
44 -3.233825 2 C px 237 -3.068670 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493912D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.652867 1 C dxz 9 -1.379348 1 C pz
42 -0.949454 2 C pz 22 0.920832 1 C dyz
20 -0.878876 1 C dxz 68 0.787134 3 C s
303 -0.739522 14 H s 28 -0.677928 1 C dyz
251 0.635964 10 C dyz 5 0.598343 1 C pz
Vector 232 Occ=0.000000D+00 E= 3.558591D+00
MO Center= -1.2D-01, 3.0D-02, 5.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.227414 2 C px 97 4.141564 4 N s
39 3.728025 2 C s 43 3.507134 2 C s
70 3.168487 3 C py 10 3.066409 1 C s
198 -3.001186 8 N s 138 -2.767497 6 C py
151 2.477088 6 C dxy 99 -2.460329 4 N py
Vector 233 Occ=0.000000D+00 E= 3.560012D+00
MO Center= -1.9D+00, 3.4D-01, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.562875 13 H s 13 2.436948 1 C pz
9 2.349023 1 C pz 28 -2.289251 1 C dyz
303 2.275441 14 H s 55 1.407013 2 C dxz
43 0.981475 2 C s 5 -0.906772 1 C pz
14 -0.853901 1 C s 84 -0.808353 3 C dxz
Vector 234 Occ=0.000000D+00 E= 3.564676D+00
MO Center= 1.2D-01, 7.2D-01, 2.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.452689 6 C s 233 3.305308 10 C s
68 2.635596 3 C s 138 2.117338 6 C py
101 -1.907001 4 N s 151 -1.813041 6 C dxy
99 1.738901 4 N py 132 -1.660625 6 C s
194 1.664629 8 N s 229 -1.630490 10 C s
Vector 235 Occ=0.000000D+00 E= 3.593148D+00
MO Center= -1.6D-01, 5.2D-02, 9.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.684015 10 C s 235 6.716157 10 C py
41 6.371353 2 C py 262 5.205087 11 O s
40 -4.723995 2 C px 10 -3.652404 1 C s
43 -3.589575 2 C s 136 3.565963 6 C s
196 -3.451747 8 N py 165 -3.286921 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615170D+00
MO Center= -1.2D+00, 2.3D-01, 7.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.353952 14 H s 9 1.995602 1 C pz
293 -1.957715 13 H s 28 -1.565015 1 C dyz
55 -1.497264 2 C dxz 26 -1.460668 1 C dxz
49 1.365373 2 C dxz 13 1.301485 1 C pz
311 0.822429 14 H pz 5 -0.758116 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622729D+00
MO Center= -1.3D+00, 1.9D-02, 9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.775141 1 C s 43 -5.418201 2 C s
10 4.814294 1 C s 39 -3.743758 2 C s
194 3.685495 8 N s 40 2.828700 2 C px
11 2.809413 1 C px 262 -2.725812 11 O s
234 -2.682691 10 C px 237 2.609301 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635460D+00
MO Center= 2.6D-01, 8.3D-01, -8.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.503668 2 C dyz 28 -1.161612 1 C dyz
51 -1.073954 2 C dyz 233 0.746850 10 C s
235 0.706592 10 C py 84 0.680232 3 C dxz
123 -0.677658 5 H pz 303 0.668455 14 H s
96 -0.663149 4 N pz 13 0.576908 1 C pz
Vector 239 Occ=0.000000D+00 E= 3.676014D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.877332 2 C s 68 -5.804204 3 C s
233 5.792486 10 C s 39 5.204853 2 C s
136 -4.187278 6 C s 14 -4.054144 1 C s
41 3.796778 2 C py 195 3.183724 8 N px
70 3.152472 3 C py 194 3.015458 8 N s
Vector 240 Occ=0.000000D+00 E= 3.698020D+00
MO Center= -1.2D-01, -3.1D-02, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.847099 2 C dyz 28 -1.295954 1 C dyz
51 -1.152087 2 C dyz 84 0.875628 3 C dxz
293 -0.696745 13 H s 251 0.673483 10 C dyz
86 0.638314 3 C dyz 249 -0.627805 10 C dxz
193 -0.616719 8 N pz 78 -0.601291 3 C dxz
Vector 241 Occ=0.000000D+00 E= 3.710927D+00
MO Center= 1.8D-02, 2.3D-01, 4.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.957735 6 C s 97 -5.587206 4 N s
99 4.660094 4 N py 101 -3.689435 4 N s
137 -3.664512 6 C px 262 -3.421654 11 O s
68 3.050526 3 C s 313 3.014183 15 H s
64 -2.513991 3 C s 118 -2.503470 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753134D+00
MO Center= 1.9D-01, 3.4D-01, -9.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.619434 6 C s 196 -3.894507 8 N py
97 -3.794338 4 N s 198 -3.470615 8 N s
137 -2.923280 6 C px 215 -2.937604 9 H s
194 -2.562547 8 N s 248 2.565533 10 C dxy
283 -2.014201 12 H s 165 1.763554 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770979D+00
MO Center= -1.1D+00, 5.6D-01, 8.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.427006 2 C s 165 4.701730 7 O s
40 4.286917 2 C px 14 -3.822101 1 C s
39 3.715298 2 C s 194 -3.285469 8 N s
137 -3.205277 6 C px 313 -3.196563 15 H s
98 2.807508 4 N px 70 2.675668 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801562D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.840314 2 C dxz 288 0.724867 12 H pz
26 0.559092 1 C dxz 307 0.549958 14 H py
194 0.524420 8 N s 297 -0.521049 13 H py
291 -0.505003 12 H pz 310 -0.475857 14 H py
300 0.455044 13 H py 165 -0.441633 7 O s
Vector 245 Occ=0.000000D+00 E= 3.810294D+00
MO Center= -4.9D-01, 4.2D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.748202 2 C s 68 -6.600166 3 C s
233 -4.220018 10 C s 195 -3.389291 8 N px
40 2.886027 2 C px 235 -2.746609 10 C py
194 2.649439 8 N s 70 2.480337 3 C py
97 2.203146 4 N s 98 -2.155424 4 N px
Vector 246 Occ=0.000000D+00 E= 3.812084D+00
MO Center= -4.5D-01, 2.8D-01, 3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.039880 2 C s 68 -2.317075 3 C s
55 -1.776245 2 C dxz 233 -1.157714 10 C s
195 -1.098743 8 N px 26 -0.974055 1 C dxz
194 0.937349 8 N s 70 0.889657 3 C py
49 0.883506 2 C dxz 86 -0.864761 3 C dyz
Vector 247 Occ=0.000000D+00 E= 3.841780D+00
MO Center= -8.6D-01, 2.6D-03, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.813761 10 C s 198 -3.843247 8 N s
54 -3.739789 2 C dxy 194 -3.512985 8 N s
234 3.463181 10 C px 41 -3.337220 2 C py
40 -3.190244 2 C px 64 3.174855 3 C s
39 -2.869497 2 C s 195 2.840262 8 N px
Vector 248 Occ=0.000000D+00 E= 3.907884D+00
MO Center= 2.2D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.899721 8 N s 97 7.369936 4 N s
40 7.092537 2 C px 233 -7.006358 10 C s
235 -6.723425 10 C py 39 6.389819 2 C s
262 -5.674505 11 O s 10 5.447750 1 C s
137 5.460726 6 C px 14 5.018316 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925934D+00
MO Center= -1.6D+00, 1.3D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.906551 15 H pz 321 -0.775961 15 H pz
80 -0.664191 3 C dyz 86 0.624037 3 C dyz
26 0.571653 1 C dxz 194 -0.549578 8 N s
9 -0.442682 1 C pz 296 0.438894 13 H px
137 -0.435865 6 C px 306 -0.435830 14 H px
Vector 250 Occ=0.000000D+00 E= 3.942639D+00
MO Center= -7.3D-01, 2.2D-01, 7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.714047 6 C s 68 3.508268 3 C s
101 -2.741845 4 N s 165 -2.551232 7 O s
82 -2.404872 3 C dxx 56 2.390909 2 C dyy
234 2.354975 10 C px 153 -2.133443 6 C dyy
43 2.097833 2 C s 53 -1.958800 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967132D+00
MO Center= -4.3D-01, 1.4D-01, 9.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.287054 2 C s 233 -3.945389 10 C s
97 3.487520 4 N s 68 -3.462911 3 C s
198 3.234915 8 N s 136 -3.111347 6 C s
194 2.570965 8 N s 98 -2.279041 4 N px
140 -1.969673 6 C s 196 1.839054 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979661D+00
MO Center= -9.2D-01, 4.9D-01, 9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.990858 10 C s 39 -0.849485 2 C s
55 0.681568 2 C dxz 198 -0.674649 8 N s
86 0.613756 3 C dyz 96 0.609928 4 N pz
318 0.597378 15 H pz 197 0.584309 8 N pz
321 -0.582062 15 H pz 97 -0.506088 4 N s
Vector 253 Occ=0.000000D+00 E= 4.000350D+00
MO Center= -2.4D-01, 5.1D-01, -6.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.898120 2 C dyz 86 0.843913 3 C dyz
100 0.795549 4 N pz 28 -0.711051 1 C dyz
193 0.697642 8 N pz 96 -0.683861 4 N pz
55 0.677155 2 C dxz 233 -0.679210 10 C s
39 0.629525 2 C s 123 0.587428 5 H pz
Vector 254 Occ=0.000000D+00 E= 4.008426D+00
MO Center= -1.6D+00, 3.9D-01, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.663059 2 C s 14 -2.299160 1 C s
136 1.809268 6 C s 40 1.706608 2 C px
11 1.598732 1 C px 53 -1.533907 2 C dxx
233 -1.500359 10 C s 7 1.337755 1 C px
198 -1.188435 8 N s 294 1.169105 13 H s
Vector 255 Occ=0.000000D+00 E= 4.027330D+00
MO Center= -2.2D-01, 7.2D-01, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.112924 10 C s 39 2.923003 2 C s
83 2.854090 3 C dxy 248 -2.672249 10 C dxy
53 2.627059 2 C dxx 56 -2.409761 2 C dyy
6 -2.153219 1 C s 313 2.087892 15 H s
101 1.860115 4 N s 165 1.858067 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066430D+00
MO Center= 6.6D-01, 1.9D-01, -3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.159714 8 N pz 100 1.127348 4 N pz
193 -0.819542 8 N pz 96 -0.751558 4 N pz
139 -0.713123 6 C pz 152 0.662871 6 C dxz
220 0.664813 9 H pz 71 -0.618714 3 C pz
189 0.613420 8 N pz 123 0.592178 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097262D+00
MO Center= -2.2D-01, -8.0D-02, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.011749 2 C s 14 3.803453 1 C s
68 -3.232051 3 C s 195 3.093156 8 N px
39 2.907802 2 C s 83 2.388824 3 C dxy
313 2.120823 15 H s 237 2.064941 10 C s
138 1.982629 6 C py 142 1.805378 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109674D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.002078 1 C pz 28 0.963161 1 C dyz
288 0.904587 12 H pz 291 -0.908118 12 H pz
9 -0.600251 1 C pz 22 -0.595284 1 C dyz
42 -0.586832 2 C pz 26 -0.525572 1 C dxz
20 0.521537 1 C dxz 100 -0.464145 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.137245D+00
MO Center= -2.6D-01, 1.2D-01, 2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.614348 15 H s 233 3.499397 10 C s
85 -2.915902 3 C dyy 64 -2.377198 3 C s
119 1.997971 5 H s 200 -1.832824 8 N py
196 -1.723054 8 N py 101 -1.678164 4 N s
103 -1.676315 4 N py 216 -1.663166 9 H s
Vector 260 Occ=0.000000D+00 E= 4.174626D+00
MO Center= -1.9D+00, 3.4D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.903808 2 C py 39 3.171668 2 C s
68 -3.119590 3 C s 70 2.967637 3 C py
54 2.291438 2 C dxy 56 -1.754252 2 C dyy
229 1.636383 10 C s 313 -1.603084 15 H s
69 1.504303 3 C px 262 -1.511803 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182875D+00
MO Center= -2.2D+00, 4.1D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.205061 1 C s 68 -2.189886 3 C s
43 -2.099526 2 C s 10 1.978866 1 C s
41 1.732330 2 C py 97 1.650806 4 N s
82 -1.628179 3 C dxx 194 1.617824 8 N s
140 -1.516366 6 C s 12 -1.475265 1 C py
Vector 262 Occ=0.000000D+00 E= 4.225895D+00
MO Center= -3.4D-02, 4.7D-02, 3.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.650153 2 C s 233 -6.395887 10 C s
194 6.052497 8 N s 68 -5.531053 3 C s
97 5.102907 4 N s 40 3.410415 2 C px
70 2.898866 3 C py 136 -2.858309 6 C s
150 -2.831484 6 C dxx 248 -2.460074 10 C dxy
Vector 263 Occ=0.000000D+00 E= 4.269897D+00
MO Center= -1.3D-01, 1.7D+00, 2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.574808 2 C s 69 5.413199 3 C px
41 5.016907 2 C py 68 -4.190325 3 C s
97 -3.074206 4 N s 98 3.008508 4 N px
70 2.467251 3 C py 10 -2.181963 1 C s
102 2.064226 4 N px 233 1.950487 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356181D+00
MO Center= -2.0D+00, -5.4D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.974614 3 C s 233 -4.542553 10 C s
14 4.103938 1 C s 43 -3.306447 2 C s
10 3.146096 1 C s 97 -2.819248 4 N s
54 2.780842 2 C dxy 41 -2.590642 2 C py
237 2.129461 10 C s 83 2.106876 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373726D+00
MO Center= 2.7D-01, 2.9D-01, -1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.917512 2 C s 14 -4.647878 1 C s
39 -3.968868 2 C s 35 3.112166 2 C s
68 2.783966 3 C s 136 -2.734854 6 C s
196 2.669454 8 N py 194 2.654109 8 N s
137 2.497846 6 C px 150 -2.354461 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428761D+00
MO Center= -1.9D-01, 1.0D-01, 1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.527983 10 C dxy 53 4.132580 2 C dxx
83 3.714370 3 C dxy 56 -3.695161 2 C dyy
140 3.518912 6 C s 10 3.265464 1 C s
98 3.108625 4 N px 6 -2.757714 1 C s
39 2.612050 2 C s 14 -2.553563 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639917D+00
MO Center= -7.2D-01, 4.0D-01, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.627464 3 C s 97 -4.906611 4 N s
40 -4.112491 2 C px 313 -3.547318 15 H s
10 -3.333101 1 C s 83 -3.227405 3 C dxy
262 3.157203 11 O s 39 -3.056811 2 C s
235 2.848687 10 C py 194 -2.409547 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766867D+00
MO Center= -1.8D+00, 5.3D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.495045 3 C s 53 -3.914741 2 C dxx
10 -3.712473 1 C s 313 -3.713238 15 H s
97 -3.320085 4 N s 85 3.143316 3 C dyy
83 -3.073998 3 C dxy 6 3.049336 1 C s
194 -2.744103 8 N s 40 -2.228085 2 C px
Vector 269 Occ=0.000000D+00 E= 4.933515D+00
MO Center= 9.4D-01, 4.6D-01, -5.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.310007 4 N dxz 204 1.140845 8 N dxz
113 -1.051406 4 N dxz 210 -0.880645 8 N dxz
109 -0.783857 4 N dyz 115 0.612368 4 N dyz
206 0.591002 8 N dyz 212 -0.460497 8 N dyz
84 -0.377819 3 C dxz 139 0.301987 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.961879D+00
MO Center= 1.1D+00, 1.9D-01, -6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.855132 6 C s 97 -3.800216 4 N s
194 -2.605829 8 N s 43 -1.847540 2 C s
39 -1.651128 2 C s 132 -1.635251 6 C s
192 1.421331 8 N py 165 -1.321478 7 O s
95 -1.284203 4 N py 112 -1.224691 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985685D+00
MO Center= 7.9D-01, -6.8D-01, -5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.539414 8 N dyz 212 -1.230346 8 N dyz
204 -0.611150 8 N dxz 109 0.604657 4 N dyz
251 0.587124 10 C dyz 265 0.537732 11 O pz
261 -0.528247 11 O pz 210 0.489937 8 N dxz
257 0.436322 11 O pz 164 -0.427655 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994473D+00
MO Center= 1.1D+00, 8.6D-01, -5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.493686 4 N dyz 115 -1.279148 4 N dyz
164 0.763100 7 O pz 168 -0.695611 7 O pz
152 0.647456 6 C dxz 160 -0.629510 7 O pz
107 0.607632 4 N dxz 86 0.518477 3 C dyz
113 -0.499897 4 N dxz 172 0.342716 7 O pz
Vector 273 Occ=0.000000D+00 E= 5.046982D+00
MO Center= -1.0D+00, 1.3D+00, 8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.686205 8 N s 40 2.687990 2 C px
233 -2.287896 10 C s 66 2.185569 3 C py
97 2.113361 4 N s 37 1.679602 2 C py
64 -1.610475 3 C s 137 1.560440 6 C px
198 1.567954 8 N s 36 1.445375 2 C px
Vector 274 Occ=0.000000D+00 E= 5.056283D+00
MO Center= -1.9D+00, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237409 1 C pz 22 -1.040200 1 C dyz
20 -0.823626 1 C dxz 303 0.793006 14 H s
293 -0.774052 13 H s 204 -0.677271 8 N dxz
298 0.630058 13 H pz 308 0.615337 14 H pz
210 0.600371 8 N dxz 113 -0.581590 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073893D+00
MO Center= 3.5D-01, -5.8D-01, -3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.983615 11 O pz 107 0.856147 4 N dxz
113 -0.826814 4 N dxz 257 -0.786491 11 O pz
164 -0.763134 7 O pz 210 0.725743 8 N dxz
204 -0.719305 8 N dxz 240 -0.684268 10 C pz
265 -0.678645 11 O pz 160 0.611121 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088685D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.030038 4 N s 194 -2.503387 8 N s
138 -2.337996 6 C py 163 -1.241186 7 O py
198 -1.192682 8 N s 167 1.169109 7 O py
43 1.133641 2 C s 103 -1.057201 4 N py
64 -0.988763 3 C s 74 0.981390 3 C py
Vector 277 Occ=0.000000D+00 E= 5.094402D+00
MO Center= 5.2D-01, -4.4D-01, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.163480 8 N dxz 210 -1.145048 8 N dxz
154 -0.720357 6 C dyz 115 -0.697574 4 N dyz
261 0.694833 11 O pz 109 0.684496 4 N dyz
164 -0.630633 7 O pz 113 0.616847 4 N dxz
249 -0.614937 10 C dxz 107 -0.585008 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123873D+00
MO Center= 7.5D-01, -3.3D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.094315 8 N dyz 206 1.043894 8 N dyz
152 -0.787606 6 C dxz 261 0.788484 11 O pz
164 0.772497 7 O pz 113 0.750592 4 N dxz
107 -0.744321 4 N dxz 115 0.731623 4 N dyz
109 -0.652433 4 N dyz 55 -0.633491 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164182D+00
MO Center= -1.5D+00, -2.8D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.878535 8 N s 43 3.214021 2 C s
233 -2.891302 10 C s 14 -2.405861 1 C s
54 2.268374 2 C dxy 44 -2.005433 2 C px
237 -1.783147 10 C s 39 -1.523015 2 C s
234 -1.450145 10 C px 8 1.357533 1 C py
Vector 280 Occ=0.000000D+00 E= 5.218172D+00
MO Center= -1.2D+00, -4.1D-01, 7.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.915913 8 N s 56 2.162382 2 C dyy
248 1.635113 10 C dxy 53 -1.508862 2 C dxx
234 -1.504826 10 C px 209 1.291138 8 N dxy
39 -1.184200 2 C s 41 1.163973 2 C py
82 -1.159112 3 C dxx 54 -1.138697 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351667D+00
MO Center= 4.1D-01, 5.2D-01, -1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.009284 4 N s 68 2.811940 3 C s
14 2.317708 1 C s 54 2.214791 2 C dxy
112 2.043104 4 N dxy 209 1.871487 8 N dxy
140 -1.712368 6 C s 43 -1.617434 2 C s
230 -1.415987 10 C px 138 1.378537 6 C py
Vector 282 Occ=0.000000D+00 E= 5.384919D+00
MO Center= 6.1D-01, 3.3D-01, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.963104 1 C s 68 -2.769555 3 C s
112 2.633718 4 N dxy 40 2.401617 2 C px
136 -2.284120 6 C s 39 2.115583 2 C s
83 1.989275 3 C dxy 194 1.772042 8 N s
43 -1.702577 2 C s 140 -1.661446 6 C s
Vector 283 Occ=0.000000D+00 E= 5.449014D+00
MO Center= 6.3D-01, 5.0D-01, -3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.086032 4 N s 14 -3.439009 1 C s
233 -3.452632 10 C s 43 2.936672 2 C s
40 2.116842 2 C px 85 -1.869533 3 C dyy
65 1.840207 3 C px 94 1.652626 4 N px
140 1.566360 6 C s 235 -1.556876 10 C py
Vector 284 Occ=0.000000D+00 E= 5.507464D+00
MO Center= 8.7D-01, 3.9D-01, -5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.862481 3 C s 111 2.129585 4 N dxx
140 -2.046813 6 C s 82 -1.920655 3 C dxx
64 -1.770687 3 C s 209 -1.591622 8 N dxy
112 -1.581023 4 N dxy 14 1.572473 1 C s
119 -1.505189 5 H s 39 -1.459137 2 C s
Vector 285 Occ=0.000000D+00 E= 5.547409D+00
MO Center= 9.9D-01, -2.0D-01, -6.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.483906 4 N s 194 3.322465 8 N s
233 3.084139 10 C s 153 -2.734743 6 C dyy
14 2.551590 1 C s 43 -2.458365 2 C s
64 -2.191604 3 C s 229 -2.174616 10 C s
132 -2.024604 6 C s 208 1.975567 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608121D+00
MO Center= 6.0D-01, -1.2D-01, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.033447 4 N s 198 3.836087 8 N s
101 -3.028127 4 N s 215 2.408261 9 H s
194 -2.261366 8 N s 118 -2.115633 5 H s
234 -2.118826 10 C px 54 1.959849 2 C dxy
85 -1.848457 3 C dyy 41 1.832188 2 C py
Vector 287 Occ=0.000000D+00 E= 5.758403D+00
MO Center= 8.0D-01, -1.4D-02, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.514223 6 C dxy 41 3.186440 2 C py
68 -3.040504 3 C s 138 -2.867344 6 C py
234 -2.593797 10 C px 101 2.511407 4 N s
195 -2.325088 8 N px 233 2.170455 10 C s
209 -2.149177 8 N dxy 248 -2.085656 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911857D+00
MO Center= 1.1D+00, 2.4D-01, -6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.770446 4 N s 151 1.770343 6 C dxy
83 1.625306 3 C dxy 119 -1.428488 5 H s
216 1.425858 9 H s 209 1.386853 8 N dxy
138 -1.372899 6 C py 194 -1.342717 8 N s
112 1.307962 4 N dxy 248 1.255957 10 C dxy
Vector 289 Occ=0.000000D+00 E= 6.036262D+00
MO Center= 9.1D-01, 2.2D-01, -5.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.026661 8 N dxy 83 2.962886 3 C dxy
112 2.723532 4 N dxy 248 -2.730259 10 C dxy
150 -1.988600 6 C dxx 53 1.877509 2 C dxx
153 1.808176 6 C dyy 313 1.779678 15 H s
56 -1.643816 2 C dyy 165 1.639913 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387776D+00
MO Center= 1.1D-01, -1.2D+00, -2.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.192174 8 N s 248 -2.843836 10 C dxy
39 2.771118 2 C s 40 2.556834 2 C px
150 -2.515868 6 C dxx 97 2.440371 4 N s
250 -2.439562 10 C dyy 231 2.052403 10 C py
260 1.915747 11 O py 68 -1.878010 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454638D+00
MO Center= 1.5D+00, -2.9D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.835622 6 C px 150 2.561041 6 C dxx
97 -2.366740 4 N s 162 2.129891 7 O px
231 1.679096 10 C py 179 -1.601016 7 O dxx
132 1.512744 6 C s 43 1.389402 2 C s
166 1.239478 7 O px 194 -1.215461 8 N s
Vector 292 Occ=0.000000D+00 E= 6.819894D+00
MO Center= 1.0D+00, -8.3D-01, -8.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.426941 7 O dyz 272 -1.226453 11 O dxz
183 -0.754039 7 O dyz 278 0.645271 11 O dxz
274 0.536048 11 O dyz 154 0.400674 6 C dyz
249 -0.335190 10 C dxz 280 -0.282699 11 O dyz
197 0.205851 8 N pz 57 0.202356 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838150D+00
MO Center= 8.1D-01, -9.7D-01, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.343599 7 O dyz 272 1.264359 11 O dxz
183 -0.729302 7 O dyz 278 -0.685791 11 O dxz
274 -0.645883 11 O dyz 154 0.465741 6 C dyz
249 0.437686 10 C dxz 57 -0.355518 2 C dyz
280 0.346076 11 O dyz 210 0.339110 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899795D+00
MO Center= 1.4D+00, -6.1D-01, -9.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.678747 2 C s 68 -1.039787 3 C s
10 -0.997168 1 C s 150 -0.961967 6 C dxx
165 0.841027 7 O s 176 0.797120 7 O dyy
153 0.779060 6 C dyy 235 -0.737509 10 C py
178 -0.731967 7 O dzz 140 -0.715129 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935664D+00
MO Center= 4.5D-01, -1.2D+00, -4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.767104 10 C dxy 10 -1.354490 1 C s
43 1.308369 2 C s 209 1.285827 8 N dxy
14 -1.217700 1 C s 56 1.176901 2 C dyy
150 1.088899 6 C dxx 233 1.073295 10 C s
165 -0.986662 7 O s 153 -0.964676 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048791D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.620617 7 O dxz 181 -1.176559 7 O dxz
274 1.039455 11 O dyz 280 -0.753406 11 O dyz
152 -0.701329 6 C dxz 272 0.559667 11 O dxz
251 -0.462631 10 C dyz 168 0.406256 7 O pz
278 -0.401283 11 O dxz 265 -0.294637 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067279D+00
MO Center= 3.1D-01, -1.3D+00, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.496975 11 O dyz 175 -1.170023 7 O dxz
280 -1.105296 11 O dyz 181 0.867495 7 O dxz
251 -0.740883 10 C dyz 272 0.658693 11 O dxz
152 0.612564 6 C dxz 278 -0.490111 11 O dxz
55 0.452396 2 C dxz 265 -0.432683 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319775D+00
MO Center= 1.3D+00, -6.5D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.185296 7 O s 151 1.987703 6 C dxy
262 1.787278 11 O s 194 1.613130 8 N s
250 -1.595426 10 C dyy 14 -1.421812 1 C s
174 -1.377589 7 O dxy 180 1.362613 7 O dxy
68 -1.193650 3 C s 271 -1.133322 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329852D+00
MO Center= 1.8D+00, -3.8D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.896690 11 O s 165 2.572003 7 O s
151 -2.335992 6 C dxy 97 1.717075 4 N s
250 -1.600157 10 C dyy 174 1.403295 7 O dxy
180 -1.399030 7 O dxy 166 -1.319894 7 O px
150 -1.290784 6 C dxx 153 -1.291122 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340453D+00
MO Center= -4.8D-01, -1.8D+00, 7.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.815165 11 O s 247 -2.060385 10 C dxx
39 1.935253 2 C s 248 -1.676535 10 C dxy
264 1.569806 11 O py 10 -1.559458 1 C s
43 -1.208620 2 C s 235 1.125471 10 C py
97 1.113334 4 N s 151 1.053793 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378127D+00
MO Center= 1.1D+00, -7.7D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.936696 7 O s 262 -5.759464 11 O s
39 4.775327 2 C s 235 -3.635903 10 C py
137 -2.792875 6 C px 166 -2.620164 7 O px
150 -2.494717 6 C dxx 250 2.262156 10 C dyy
264 -2.095335 11 O py 68 -2.083536 3 C s
Vector 302 Occ=0.000000D+00 E= 8.653145D+00
MO Center= -8.4D-01, 7.6D-01, 6.4D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.074410 3 C s 35 4.995979 2 C s
14 4.657380 1 C s 43 -4.515151 2 C s
64 4.266077 3 C s 39 3.835062 2 C s
237 2.370306 10 C s 52 -2.247705 2 C dzz
47 -2.232649 2 C dxx 50 -2.221733 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824659D+00
MO Center= 8.2D-01, -6.1D-02, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.969009 6 C s 132 4.473436 6 C s
233 -3.680180 10 C s 229 -3.322399 10 C s
68 2.641156 3 C s 150 -2.594036 6 C dxx
144 -2.486394 6 C dxx 149 -2.464241 6 C dzz
147 -2.434855 6 C dyy 155 -2.281508 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826451D+00
MO Center= -2.5D+00, 2.4D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.307464 1 C s 6 6.308318 1 C s
14 4.961027 1 C s 43 -4.974216 2 C s
21 -3.086381 1 C dyy 23 -3.093903 1 C dzz
18 -3.048598 1 C dxx 27 -2.576538 1 C dyy
29 -2.481659 1 C dzz 24 -2.411654 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851336D+00
MO Center= 2.1D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.311468 6 C s 233 6.158253 10 C s
229 4.026555 10 C s 43 -3.484508 2 C s
132 3.229398 6 C s 14 2.953004 1 C s
198 -2.510322 8 N s 68 -2.212275 3 C s
244 -2.175838 10 C dyy 241 -2.135461 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970378D+00
MO Center= -9.4D-01, 3.9D-01, 6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.784823 2 C s 68 -6.508410 3 C s
233 -5.794823 10 C s 35 3.808332 2 C s
10 -3.213972 1 C s 64 -3.129035 3 C s
43 -2.579003 2 C s 52 -2.151200 2 C dzz
47 -2.110208 2 C dxx 50 -2.119237 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286985D+01
MO Center= 8.8D-01, 1.3D+00, -3.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.556318 4 N s 93 5.923005 4 N s
110 -3.200872 4 N dzz 111 -3.150296 4 N dxx
105 -3.131318 4 N dxx 108 -3.139091 4 N dyy
114 -3.110093 4 N dyy 116 -2.885591 4 N dzz
194 2.795439 8 N s 233 -2.417532 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289752D+01
MO Center= 9.0D-01, -7.6D-01, -5.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.790225 8 N s 190 5.926392 8 N s
207 -3.200558 8 N dzz 202 -3.142147 8 N dxx
211 -3.147519 8 N dyy 205 -3.129293 8 N dyy
208 -3.132409 8 N dxx 213 -2.903954 8 N dzz
68 -2.059865 3 C s 101 1.897825 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784563D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.624089 7 O s 161 7.289603 7 O s
173 -3.230464 7 O dxx 176 -3.215680 7 O dyy
178 -3.227873 7 O dzz 182 -2.816482 7 O dyy
184 -2.781873 7 O dzz 179 -2.677395 7 O dxx
43 2.593761 2 C s 137 -2.269021 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789393D+01
MO Center= -7.9D-01, -2.0D+00, 2.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.204149 11 O s 258 7.177255 11 O s
273 -3.237559 11 O dyy 270 -3.221108 11 O dxx
275 -3.225020 11 O dzz 235 2.898839 10 C py
276 -2.867317 11 O dxx 281 -2.867473 11 O dzz
279 -2.754711 11 O dyy 39 -2.642578 2 C s
Vector 311 Occ=0.000000D+00 E= 3.547116D+01
MO Center= -9.2D-01, 5.5D-01, 6.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.856093 2 C s 14 6.767503 1 C s
68 5.372655 3 C s 39 4.944115 2 C s
35 4.690535 2 C s 136 3.855488 6 C s
64 3.546067 3 C s 237 3.504183 10 C s
233 3.420493 10 C s 31 -3.364194 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563733D+01
MO Center= -2.2D+00, 2.4D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.726810 1 C s 6 5.419526 1 C s
39 -4.947632 2 C s 2 -4.239290 1 C s
136 -4.006139 6 C s 14 3.006890 1 C s
27 -2.834510 1 C dyy 29 -2.639488 1 C dzz
21 -2.602465 1 C dyy 23 -2.615259 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598663D+01
MO Center= -4.7D-01, 1.7D-01, 3.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.076562 10 C s 68 -4.781842 3 C s
229 3.773815 10 C s 43 -3.625943 2 C s
14 3.576572 1 C s 64 -3.523014 3 C s
136 3.190687 6 C s 225 -3.122441 10 C s
60 3.013514 3 C s 198 -2.624377 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600190D+01
MO Center= 6.9D-01, -4.5D-02, -4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.444559 6 C s 233 -4.287141 10 C s
132 3.990835 6 C s 43 -3.898517 2 C s
128 -3.679979 6 C s 150 -2.978408 6 C dxx
153 -2.903695 6 C dyy 155 -2.744090 6 C dzz
229 -2.564216 10 C s 225 2.378237 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638778D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.638200 2 C s 233 -6.588806 10 C s
68 -5.666516 3 C s 136 -4.982440 6 C s
35 3.705754 2 C s 31 -2.860121 2 C s
43 -2.728945 2 C s 64 -2.626883 3 C s
132 -2.534809 6 C s 14 2.261182 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151923D+01
MO Center= 8.9D-01, 5.1D-01, -4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.143990 4 N s 194 7.019274 8 N s
89 -3.526898 4 N s 93 3.257939 4 N s
136 -3.189640 6 C s 68 -3.133867 3 C s
111 -2.973461 4 N dxx 114 -2.908226 4 N dyy
186 -2.850738 8 N s 233 -2.837319 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198208D+01
MO Center= 8.9D-01, 2.9D-02, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.133136 8 N s 97 -5.270503 4 N s
186 -3.558076 8 N s 190 3.564589 8 N s
93 -3.184145 4 N s 89 2.879003 4 N s
101 2.833826 4 N s 208 -2.828079 8 N dxx
211 -2.783224 8 N dyy 198 -2.756036 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758877D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790392 7 O s 161 5.003220 7 O s
157 -4.260951 7 O s 43 2.926290 2 C s
156 2.649212 7 O s 182 -2.601797 7 O dyy
184 -2.569808 7 O dzz 137 -2.525205 6 C px
179 -2.503101 7 O dxx 194 -2.386018 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781113D+01
MO Center= -8.2D-01, -2.0D+00, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.471559 11 O s 258 4.913397 11 O s
254 -4.278385 11 O s 235 3.243133 10 C py
39 -3.055721 2 C s 276 -2.679256 11 O dxx
281 -2.673658 11 O dzz 253 2.653175 11 O s
279 -2.593451 11 O dyy 40 -2.347178 2 C px
center of mass
--------------
x = 0.12108233 y = -0.05524190 z = -0.00615694
moments of inertia (a.u.)
------------------
600.734136057560 -150.786228011044 79.371666448273
-150.786228011044 1252.599993535264 3.112545700567
79.371666448273 3.112545700567 1831.982438883892
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.710520 -0.687587 -0.687587 0.664654
1 0 1 0 1.599068 0.885140 0.885140 -0.171213
1 0 0 1 0.060000 -0.022424 -0.022424 0.104847
2 2 0 0 -45.784710 -363.665754 -363.665754 681.546797
2 1 1 0 -4.234373 -36.438922 -36.438922 68.643472
2 1 0 1 0.364686 21.981907 21.981907 -43.599129
2 0 2 0 -36.782540 -179.885890 -179.885890 322.989239
2 0 1 1 0.273195 0.569232 0.569232 -0.865269
2 0 0 2 -39.161941 -23.736980 -23.736980 8.312020
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.116773 0.434071 0.345607 0.000290 0.000161 0.000030
2 C -2.294758 0.509435 0.159692 0.000203 0.000818 0.000110
3 C -0.935787 2.657615 0.088681 0.000180 -0.000380 -0.000542
4 N 1.660239 2.682194 -0.071656 -0.000520 0.000984 0.000429
5 H 2.623569 4.317511 -0.134614 -0.000305 -0.000935 -0.000042
6 C 3.128755 0.519645 -0.195225 0.000973 0.000509 -0.000304
7 O 5.414906 0.562964 -0.352312 -0.000502 -0.000049 0.000118
8 N 1.709157 -1.670976 -0.115520 -0.000074 0.000158 0.000406
9 H 2.690674 -3.305453 -0.216611 0.000025 -0.000488 -0.000220
10 C -0.929801 -1.895772 0.042891 -0.000105 0.000046 0.000008
11 O -1.912562 -3.974586 0.073668 -0.000184 -0.000428 -0.000052
12 H -5.902205 2.332499 0.465870 0.000003 0.000043 0.000075
13 H -5.711230 -0.633179 2.005195 0.000008 -0.000142 0.000003
14 H -5.936666 -0.517606 -1.288499 -0.000023 -0.000081 -0.000029
15 H -1.813827 4.499496 0.163017 0.000032 -0.000217 0.000011
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.32 |
----------------------------------------
| WALL | 0.23 | 188.91 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -454.29490320 -9.0D-06 0.00096 0.00020 0.00632 0.02308 6795.3
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 1.49711 -0.00027
2 Stretch 1 12 1.08905 0.00004
3 Stretch 1 13 1.09049 0.00007
4 Stretch 1 14 1.09070 0.00007
5 Stretch 2 3 1.34566 -0.00047
6 Stretch 2 10 1.46476 0.00017
7 Stretch 3 4 1.37644 -0.00042
8 Stretch 3 15 1.08048 -0.00021
9 Stretch 4 5 1.00491 -0.00096
10 Stretch 4 6 1.38483 0.00015
11 Stretch 6 7 1.21285 -0.00051
12 Stretch 6 8 1.38200 0.00033
13 Stretch 8 9 1.01031 0.00044
14 Stretch 8 10 1.40404 0.00000
15 Stretch 10 11 1.21690 0.00046
16 Bend 1 2 3 123.87641 -0.00005
17 Bend 1 2 10 118.13214 -0.00015
18 Bend 2 1 12 111.09733 0.00001
19 Bend 2 1 13 110.76036 -0.00004
20 Bend 2 1 14 110.91537 0.00000
21 Bend 2 3 4 122.89314 0.00022
22 Bend 2 3 15 122.08767 -0.00015
23 Bend 2 10 8 114.79452 -0.00017
24 Bend 2 10 11 125.04355 0.00010
25 Bend 3 2 10 117.99133 0.00021
26 Bend 3 4 5 121.09606 0.00005
27 Bend 3 4 6 123.72208 0.00012
28 Bend 4 3 15 115.01859 -0.00008
29 Bend 4 6 7 123.18558 0.00011
30 Bend 4 6 8 112.74849 -0.00017
31 Bend 5 4 6 115.17520 -0.00017
32 Bend 6 8 9 115.91488 0.00022
33 Bend 6 8 10 127.84567 -0.00021
34 Bend 7 6 8 124.06583 0.00006
35 Bend 8 10 11 120.16192 0.00007
36 Bend 9 8 10 116.22861 -0.00000
37 Bend 12 1 13 108.69831 0.00002
38 Bend 12 1 14 108.68955 0.00003
39 Bend 13 1 14 106.53574 -0.00002
40 Torsion 1 2 3 4 179.70994 -0.00007
41 Torsion 1 2 3 15 0.00442 -0.00001
42 Torsion 1 2 10 8 -179.67378 0.00004
43 Torsion 1 2 10 11 0.34534 0.00004
44 Torsion 2 3 4 5 179.53221 0.00002
45 Torsion 2 3 4 6 0.51754 0.00007
46 Torsion 2 10 8 6 -0.64074 -0.00001
47 Torsion 2 10 8 9 -179.38512 0.00004
48 Torsion 3 2 1 12 -1.53917 -0.00003
49 Torsion 3 2 1 13 -122.45173 -0.00004
50 Torsion 3 2 1 14 119.46742 0.00001
51 Torsion 3 2 10 8 0.44661 0.00004
52 Torsion 3 2 10 11 -179.53426 0.00004
53 Torsion 3 4 6 7 179.51661 -0.00002
54 Torsion 3 4 6 8 -0.59136 -0.00003
55 Torsion 4 3 2 10 -0.41795 -0.00007
56 Torsion 4 6 8 9 179.44272 -0.00005
57 Torsion 4 6 8 10 0.69498 0.00000
58 Torsion 5 4 3 15 -0.74312 -0.00004
59 Torsion 5 4 6 7 0.44890 0.00003
60 Torsion 5 4 6 8 -179.65908 0.00001
61 Torsion 6 4 3 15 -179.75779 0.00001
62 Torsion 6 8 10 11 179.34115 -0.00001
63 Torsion 7 6 8 9 -0.66636 -0.00006
64 Torsion 7 6 8 10 -179.41410 -0.00001
65 Torsion 9 8 10 11 0.59677 0.00004
66 Torsion 10 2 1 12 178.58888 -0.00004
67 Torsion 10 2 1 13 57.67632 -0.00004
68 Torsion 10 2 1 14 -60.40453 0.00001
69 Torsion 10 2 3 15 179.87653 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52124E-06
Largest S eigenvalue : 8.02982E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 6777.8
Time prior to 1st pass: 6777.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949068358 -8.94D+02 2.27D-05 2.05D-05 6859.7
d= 0,ls=0.0,diis 2 -454.2949082259 -1.39D-06 1.46D-05 1.12D-05 6941.5
d= 0,ls=0.0,diis 3 -454.2949045844 3.64D-06 1.05D-05 4.58D-05 7023.5
d= 0,ls=0.0,diis 4 -454.2949093618 -4.78D-06 1.02D-06 2.64D-07 7105.4
d= 0,ls=0.0,diis 5 -454.2949093861 -2.43D-08 3.31D-07 2.64D-08 7187.0
Total DFT energy = -454.294909386101
One electron energy = -1488.529165965989
Coulomb energy = 655.101265820129
Exchange-Corr. energy = -60.487040129966
Nuclear repulsion energy = 439.620030889724
Numeric. integr. density = 65.999948512886
Total iterative time = 409.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911805D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044175 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911550D+01
MO Center= -1.0D+00, -2.1D+00, 3.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047183 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439526D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457122 4 N s
97 0.058604 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438079D+01
MO Center= 9.0D-01, -8.8D-01, -6.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457104 8 N s
194 0.066691 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033516D+01
MO Center= 1.7D+00, 2.7D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076038 6 C s 132 0.026747 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030178D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452865 10 C s
233 0.063077 10 C s 229 0.029127 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025843D+01
MO Center= -5.0D-01, 1.4D+00, 4.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565193 3 C s 60 0.452710 3 C s
68 0.056801 3 C s 64 0.032941 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020950D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565163 2 C s 31 0.452626 2 C s
39 0.057189 2 C s 43 -0.051817 2 C s
14 0.047198 1 C s 35 0.033909 2 C s
44 0.025184 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018602D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057037 1 C s 6 0.037568 1 C s
14 0.035335 1 C s 43 -0.035179 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091572D+00
MO Center= 1.6D+00, 9.2D-02, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.332033 7 O s 132 0.246658 6 C s
165 0.220151 7 O s 190 0.195978 8 N s
93 0.186781 4 N s 258 0.129792 11 O s
157 -0.114685 7 O s 136 0.111888 6 C s
128 -0.107290 6 C s 229 0.106317 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059826D+00
MO Center= -2.4D-01, -1.3D+00, -9.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409508 11 O s 262 0.298817 11 O s
229 0.212567 10 C s 161 -0.185539 7 O s
165 -0.147191 7 O s 254 -0.141883 11 O s
233 0.106642 10 C s 225 -0.096513 10 C s
253 -0.092128 11 O s 260 0.091803 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923972D-01
MO Center= 1.0D+00, 7.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366558 4 N s 161 -0.280842 7 O s
165 -0.195610 7 O s 64 0.162925 3 C s
97 0.149200 4 N s 89 -0.123356 4 N s
190 0.121889 8 N s 258 -0.122000 11 O s
133 -0.121274 6 C px 129 -0.097679 6 C px
Vector 13 Occ=2.000000D+00 E=-9.402873D-01
MO Center= 7.3D-01, -3.7D-01, -4.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420267 8 N s 93 -0.226361 4 N s
194 0.195645 8 N s 258 -0.176107 11 O s
186 -0.143722 8 N s 97 -0.124853 4 N s
262 -0.116306 11 O s 134 -0.095264 6 C py
185 -0.094241 8 N s 230 0.086930 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306157D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335334 2 C s 64 0.226984 3 C s
6 0.195382 1 C s 14 0.139769 1 C s
93 -0.139587 4 N s 39 0.137215 2 C s
43 -0.129449 2 C s 31 -0.127759 2 C s
229 0.105397 10 C s 30 -0.086096 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276286D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309629 1 C s 64 -0.263871 3 C s
132 0.162068 6 C s 94 0.140865 4 N px
10 0.119211 1 C s 2 -0.114270 1 C s
161 -0.101165 7 O s 68 -0.099477 3 C s
36 -0.094628 2 C px 90 0.095053 4 N px
Vector 16 Occ=2.000000D+00 E=-6.913966D-01
MO Center= -3.3D-01, 1.5D-01, 2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209161 10 C s 6 0.202715 1 C s
35 -0.120781 2 C s 95 0.113987 4 N py
64 0.113108 3 C s 190 0.112948 8 N s
191 0.110446 8 N px 215 0.110382 9 H s
231 -0.099133 10 C py 132 -0.094787 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756380D-01
MO Center= 5.9D-01, -1.0D-03, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234379 6 C s 229 -0.214171 10 C s
191 0.168536 8 N px 258 0.146945 11 O s
192 0.142480 8 N py 95 -0.134745 4 N py
64 0.129165 3 C s 262 0.127235 11 O s
118 -0.122682 5 H s 187 0.111625 8 N px
Vector 18 Occ=2.000000D+00 E=-5.843389D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.219063 4 N px 35 0.197680 2 C s
65 -0.188470 3 C px 90 0.148384 4 N px
6 -0.136829 1 C s 61 -0.132537 3 C px
118 0.123410 5 H s 98 0.101504 4 N px
191 0.098942 8 N px 215 0.099094 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777209D-01
MO Center= -3.3D-02, 1.4D-01, 6.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165334 6 C py 230 0.165247 10 C px
95 -0.163837 4 N py 37 0.158746 2 C py
191 -0.144618 8 N px 130 0.113978 6 C py
91 -0.112266 4 N py 226 0.112328 10 C px
64 0.109973 3 C s 33 0.109011 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337302D-01
MO Center= 4.0D-01, 3.4D-01, -2.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215543 8 N py 215 -0.176305 9 H s
66 0.149068 3 C py 188 0.147812 8 N py
313 0.136500 15 H s 214 -0.129362 9 H s
95 0.125170 4 N py 65 -0.109975 3 C px
312 0.109345 15 H s 118 0.108695 5 H s
Vector 21 Occ=2.000000D+00 E=-4.948205D-01
MO Center= 7.3D-01, 1.2D-01, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198312 6 C pz 96 0.173609 4 N pz
193 0.173556 8 N pz 197 0.141810 8 N pz
100 0.140461 4 N pz 131 0.131700 6 C pz
232 0.126457 10 C pz 164 0.123638 7 O pz
92 0.114024 4 N pz 189 0.114011 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854420D-01
MO Center= -9.0D-02, 1.1D-01, 6.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179452 11 O s 262 -0.179226 11 O s
66 0.171848 3 C py 260 0.165949 11 O py
229 0.146755 10 C s 313 0.139390 15 H s
62 0.125848 3 C py 165 -0.125413 7 O s
132 0.120582 6 C s 95 -0.118931 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548685D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299236 7 O px 165 0.291566 7 O s
161 0.227098 7 O s 158 0.215069 7 O px
133 -0.205668 6 C px 166 0.194910 7 O px
129 -0.140753 6 C px 14 0.136950 1 C s
132 -0.130344 6 C s 43 -0.116783 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414583D-01
MO Center= -1.1D+00, -1.0D+00, 6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243452 11 O s 260 0.233160 11 O py
231 -0.180895 10 C py 258 -0.173720 11 O s
256 0.167078 11 O py 264 0.150418 11 O py
259 0.146246 11 O px 8 0.130652 1 C py
227 -0.122802 10 C py 255 0.104110 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385641D-01
MO Center= -1.4D+00, -5.5D-02, 7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217866 1 C pz 5 0.155600 1 C pz
303 -0.153466 14 H s 293 0.144780 13 H s
13 0.137185 1 C pz 135 -0.129780 6 C pz
38 0.118377 2 C pz 164 -0.116866 7 O pz
302 -0.108419 14 H s 232 0.104843 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180571D-01
MO Center= -1.5D+00, 1.4D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248961 1 C px 36 -0.239771 2 C px
3 0.171300 1 C px 32 -0.162634 2 C px
40 -0.139946 2 C px 11 0.138060 1 C px
35 0.108963 2 C s 94 -0.102286 4 N px
230 0.093386 10 C px 43 0.092448 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102554D-01
MO Center= -7.4D-01, -6.1D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212093 11 O pz 232 0.200226 10 C pz
265 0.176510 11 O pz 96 -0.146771 4 N pz
257 0.144542 11 O pz 9 -0.143700 1 C pz
193 0.137852 8 N pz 228 0.134411 10 C pz
236 0.121537 10 C pz 100 -0.118527 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.011960D-01
MO Center= -2.2D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245067 1 C py 283 0.217900 12 H s
4 0.176183 1 C py 282 0.154611 12 H s
12 0.151294 1 C py 231 0.131362 10 C py
284 0.121948 12 H s 293 -0.109883 13 H s
37 -0.107917 2 C py 259 -0.106081 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718340D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209136 4 N pz 164 -0.201651 7 O pz
67 0.194468 3 C pz 100 0.180226 4 N pz
168 -0.169187 7 O pz 71 0.138674 3 C pz
92 0.137543 4 N pz 160 -0.137589 7 O pz
63 0.128995 3 C pz 135 -0.118922 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092804D-01
MO Center= 1.9D+00, -4.0D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361556 7 O py 167 0.324275 7 O py
159 0.251155 7 O py 151 0.150224 6 C dxy
259 -0.129757 11 O px 190 0.128972 8 N s
263 -0.115698 11 O px 260 0.104777 11 O py
255 -0.090568 11 O px 264 0.089437 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009632D-01
MO Center= 7.9D-01, -9.2D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304433 8 N pz 197 0.281024 8 N pz
261 -0.239251 11 O pz 164 -0.215565 7 O pz
265 -0.209496 11 O pz 189 0.201005 8 N pz
168 -0.187533 7 O pz 257 -0.163409 11 O pz
160 -0.147435 7 O pz 201 0.075333 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809183D-01
MO Center= -2.1D-01, -1.4D+00, -3.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327465 11 O px 263 0.305888 11 O px
255 0.228125 11 O px 163 0.182108 7 O py
167 0.170785 7 O py 260 -0.154580 11 O py
264 -0.143617 11 O py 191 0.127971 8 N px
159 0.126002 7 O py 256 -0.106917 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558748D-01
MO Center= -2.1D-01, 4.7D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243346 2 C pz 96 -0.226897 4 N pz
100 -0.228015 4 N pz 42 0.208083 2 C pz
71 0.163749 3 C pz 34 0.160404 2 C pz
67 0.160516 3 C pz 164 0.159369 7 O pz
92 -0.150708 4 N pz 168 0.146642 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.686443D-02
MO Center= -5.0D-01, 2.3D-01, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.585013 2 C pz 75 -0.550251 3 C pz
71 -0.408223 3 C pz 236 0.281607 10 C pz
67 -0.264549 3 C pz 42 0.243236 2 C pz
104 0.222945 4 N pz 232 0.208167 10 C pz
17 -0.193701 1 C pz 265 -0.186611 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.467553D-02
MO Center= -8.5D-03, 2.9D+00, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.428595 1 C s 315 -2.392806 15 H s
237 1.649951 10 C s 74 1.519169 3 C py
43 -1.398337 2 C s 120 -1.057011 5 H s
44 0.987242 2 C px 72 0.611047 3 C s
239 0.605629 10 C py 73 -0.549762 3 C px
Vector 36 Occ=0.000000D+00 E=-5.720024D-03
MO Center= 8.9D-01, 2.2D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.625469 2 C pz 139 0.533917 6 C pz
135 0.333543 6 C pz 75 -0.324521 3 C pz
240 -0.317620 10 C pz 236 -0.303034 10 C pz
168 -0.251171 7 O pz 131 0.220111 6 C pz
172 -0.214359 7 O pz 42 0.209122 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.193469D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.717694 1 C s 43 -4.963839 2 C s
237 2.688481 10 C s 285 -1.593257 12 H s
305 -1.225651 14 H s 295 -1.213063 13 H s
120 1.161314 5 H s 72 -1.047182 3 C s
239 0.901753 10 C py 44 0.833956 2 C px
Vector 38 Occ=0.000000D+00 E= 4.483007D-03
MO Center= 5.9D-01, -7.3D-01, -5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.848397 2 C s 217 -1.645361 9 H s
315 1.639154 15 H s 101 1.478080 4 N s
14 -1.357980 1 C s 140 -1.355293 6 C s
44 -1.335105 2 C px 237 -1.109073 10 C s
285 1.098052 12 H s 238 0.849797 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562125D-02
MO Center= -3.1D-01, 3.3D-01, -4.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.833845 1 C s 43 -3.709147 2 C s
315 3.256730 15 H s 217 1.983629 9 H s
120 -1.890477 5 H s 72 -1.690180 3 C s
74 -1.611968 3 C py 305 -1.600806 14 H s
295 -1.388616 13 H s 198 1.191262 8 N s
Vector 40 Occ=0.000000D+00 E= 2.831382D-02
MO Center= -1.6D+00, 2.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.969716 13 H s 305 -1.925125 14 H s
75 1.128241 3 C pz 46 -0.984442 2 C pz
240 0.548058 10 C pz 143 0.544429 6 C pz
104 -0.428928 4 N pz 43 0.411769 2 C s
201 -0.334684 8 N pz 315 -0.316218 15 H s
Vector 41 Occ=0.000000D+00 E= 3.742588D-02
MO Center= -1.2D+00, 7.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.056879 1 C s 43 -10.008621 2 C s
237 4.985946 10 C s 44 3.228975 2 C px
315 3.129625 15 H s 285 -3.098200 12 H s
15 2.489467 1 C px 45 2.230232 2 C py
72 -2.053201 3 C s 101 -2.062767 4 N s
Vector 42 Occ=0.000000D+00 E= 4.654633D-02
MO Center= -7.3D-01, 3.6D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.382691 1 C s 285 4.079236 12 H s
43 -3.917352 2 C s 237 3.151919 10 C s
315 -2.432374 15 H s 44 2.315658 2 C px
198 -1.850735 8 N s 15 1.779214 1 C px
295 -1.674930 13 H s 239 1.432574 10 C py
Vector 43 Occ=0.000000D+00 E= 5.322241D-02
MO Center= -1.2D+00, 1.8D-01, 2.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.220792 14 H s 295 3.132171 13 H s
46 1.742288 2 C pz 17 -1.728953 1 C pz
75 -1.310194 3 C pz 240 -1.004578 10 C pz
143 -0.981870 6 C pz 201 0.581542 8 N pz
104 0.401440 4 N pz 43 0.204145 2 C s
Vector 44 Occ=0.000000D+00 E= 6.807562D-02
MO Center= -4.4D-01, 2.9D-01, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.531675 1 C pz 295 -1.381493 13 H s
75 1.272096 3 C pz 305 1.057226 14 H s
143 -0.943959 6 C pz 240 -0.836110 10 C pz
46 -0.807090 2 C pz 43 0.647402 2 C s
315 -0.635635 15 H s 285 0.492523 12 H s
Vector 45 Occ=0.000000D+00 E= 7.218896D-02
MO Center= 5.2D-01, 2.9D-01, -1.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.740184 15 H s 43 5.368752 2 C s
285 4.116267 12 H s 72 3.144506 3 C s
74 3.105044 3 C py 101 -2.791867 4 N s
141 -2.746497 6 C px 14 -2.401562 1 C s
44 -1.641244 2 C px 198 -1.553697 8 N s
Vector 46 Occ=0.000000D+00 E= 7.381820D-02
MO Center= -6.3D-01, 7.7D-01, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.090192 2 C s 14 -18.241185 1 C s
237 -8.611361 10 C s 44 -8.389829 2 C px
72 6.023217 3 C s 15 -4.910245 1 C px
73 3.167155 3 C px 45 -3.074080 2 C py
101 -3.065282 4 N s 140 2.895903 6 C s
Vector 47 Occ=0.000000D+00 E= 8.236189D-02
MO Center= -1.1D+00, 9.4D-01, 9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.669568 1 C s 43 -15.546479 2 C s
237 8.927827 10 C s 44 7.692518 2 C px
315 -7.629791 15 H s 74 7.169362 3 C py
15 5.491633 1 C px 239 5.223606 10 C py
140 -5.075251 6 C s 45 2.142235 2 C py
Vector 48 Occ=0.000000D+00 E= 9.325736D-02
MO Center= -5.7D-01, 1.8D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.946343 6 C s 315 -4.868743 15 H s
74 4.498478 3 C py 73 -3.026074 3 C px
120 -2.794294 5 H s 101 -2.395917 4 N s
72 2.257500 3 C s 238 -1.929019 10 C px
237 1.841875 10 C s 44 1.672683 2 C px
Vector 49 Occ=0.000000D+00 E= 9.830715D-02
MO Center= -7.8D-01, 2.8D-01, 4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.920196 1 C pz 46 -1.087991 2 C pz
294 -1.020438 13 H s 304 0.990826 14 H s
295 -0.943881 13 H s 305 0.779119 14 H s
236 -0.446565 10 C pz 139 -0.407932 6 C pz
13 0.381707 1 C pz 42 0.379562 2 C pz
Vector 50 Occ=0.000000D+00 E= 1.085337D-01
MO Center= 6.9D-02, -4.2D-01, -4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.843656 8 N s 73 7.001043 3 C px
101 -7.022959 4 N s 43 5.533964 2 C s
14 -5.241554 1 C s 140 -5.225600 6 C s
237 -4.993703 10 C s 120 -4.130324 5 H s
45 4.080423 2 C py 217 3.175734 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127187D-01
MO Center= 7.5D-02, -5.2D-01, -7.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.891380 14 H s 295 -2.675009 13 H s
240 2.658853 10 C pz 143 -1.679945 6 C pz
17 1.650866 1 C pz 46 -1.542006 2 C pz
75 0.892530 3 C pz 14 -0.569434 1 C s
238 0.508764 10 C px 43 0.487730 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141815D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.093635 1 C s 43 -9.414594 2 C s
238 -6.310016 10 C px 285 -4.019837 12 H s
237 3.924495 10 C s 217 3.743121 9 H s
198 3.665109 8 N s 45 3.527786 2 C py
295 -2.699456 13 H s 305 -2.448401 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198276D-01
MO Center= 2.8D-01, 3.4D-01, 6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.188336 1 C s 140 -7.404867 6 C s
73 6.097111 3 C px 237 4.637482 10 C s
141 4.261459 6 C px 142 -4.252437 6 C py
74 3.399723 3 C py 72 2.814705 3 C s
315 -2.686674 15 H s 266 -2.159208 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223412D-01
MO Center= -1.1D+00, 5.7D-01, -7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.536957 1 C pz 305 4.199567 14 H s
295 -4.151833 13 H s 43 -1.556285 2 C s
46 -1.437462 2 C pz 140 1.218800 6 C s
143 1.177509 6 C pz 75 -0.880660 3 C pz
73 -0.871750 3 C px 304 0.856940 14 H s
Vector 55 Occ=0.000000D+00 E= 1.267000D-01
MO Center= -3.3D-01, -4.0D-01, 5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.499792 2 C s 14 -13.797468 1 C s
238 9.512592 10 C px 45 -9.220392 2 C py
44 -7.659690 2 C px 142 5.392419 6 C py
72 4.629729 3 C s 15 -4.322336 1 C px
285 -3.813348 12 H s 237 -3.264486 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334811D-01
MO Center= 1.5D-01, -2.0D-01, -3.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.396009 1 C s 140 -7.633993 6 C s
315 4.403579 15 H s 73 4.334632 3 C px
141 4.347834 6 C px 237 4.112053 10 C s
120 -3.539973 5 H s 238 3.372497 10 C px
16 -3.218178 1 C py 305 -3.007115 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417761D-01
MO Center= 8.6D-02, 8.8D-01, 1.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.848646 2 C s 14 -11.094331 1 C s
315 -8.826898 15 H s 72 8.670472 3 C s
74 5.490655 3 C py 103 -5.342901 4 N py
217 -4.143161 9 H s 68 -3.924949 3 C s
142 -3.655459 6 C py 285 3.457424 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442264D-01
MO Center= -9.9D-01, -4.6D-02, 8.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.754276 2 C pz 240 -3.563560 10 C pz
75 -3.229893 3 C pz 17 -2.491534 1 C pz
143 0.718633 6 C pz 44 0.579694 2 C px
42 -0.449888 2 C pz 305 -0.369647 14 H s
295 0.364610 13 H s 269 0.284922 11 O pz
Vector 59 Occ=0.000000D+00 E= 1.532906D-01
MO Center= -1.4D+00, 4.1D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.421944 2 C s 14 11.700825 1 C s
140 7.793110 6 C s 285 -6.691926 12 H s
16 4.801360 1 C py 73 4.630178 3 C px
72 -4.436622 3 C s 315 3.904071 15 H s
101 -3.090383 4 N s 237 2.853434 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616312D-01
MO Center= -9.1D-01, 7.9D-01, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.008913 2 C s 285 -6.974145 12 H s
315 6.574489 15 H s 74 -6.442940 3 C py
14 -5.772979 1 C s 140 -5.482629 6 C s
15 -4.902226 1 C px 142 -4.110434 6 C py
101 3.849453 4 N s 102 3.593157 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728231D-01
MO Center= -7.2D-01, -2.3D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.289537 2 C s 14 -20.752073 1 C s
44 -11.139596 2 C px 237 -10.146347 10 C s
239 -6.589741 10 C py 15 -5.719808 1 C px
140 5.521955 6 C s 72 5.358398 3 C s
142 -5.285183 6 C py 74 -4.005445 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738738D-01
MO Center= -1.4D+00, 1.1D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.864410 2 C s 14 -5.661222 1 C s
305 -5.334791 14 H s 295 4.847636 13 H s
17 -3.991278 1 C pz 44 -3.363804 2 C px
237 -2.900564 10 C s 104 -2.008369 4 N pz
46 1.997879 2 C pz 239 -1.893915 10 C py
Vector 63 Occ=0.000000D+00 E= 1.810746D-01
MO Center= -5.0D-01, -1.3D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.432453 1 C s 43 -11.468709 2 C s
238 8.722791 10 C px 45 7.263955 2 C py
198 -6.965436 8 N s 15 6.309738 1 C px
16 -5.876937 1 C py 237 5.264187 10 C s
285 5.106468 12 H s 142 -3.677839 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963084D-01
MO Center= -5.3D-01, 4.0D-01, -8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.671422 2 C s 14 39.123058 1 C s
44 21.607817 2 C px 237 20.239603 10 C s
15 8.763845 1 C px 45 7.128083 2 C py
72 -6.602984 3 C s 238 -6.621287 10 C px
239 6.420469 10 C py 101 -4.911354 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979555D-01
MO Center= 4.7D-01, 4.5D-01, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.575337 4 N s 140 -7.336941 6 C s
198 6.930156 8 N s 14 -6.328132 1 C s
136 -5.204595 6 C s 43 5.122477 2 C s
73 -4.768449 3 C px 74 4.410141 3 C py
315 -4.135330 15 H s 39 3.153942 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999851D-01
MO Center= -1.2D+00, 1.0D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.123685 2 C s 14 5.059250 1 C s
44 3.008572 2 C px 237 2.786149 10 C s
294 -2.258806 13 H s 304 2.191540 14 H s
75 -2.019178 3 C pz 240 1.786926 10 C pz
104 1.601279 4 N pz 201 -1.559326 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.056298D-01
MO Center= -1.4D+00, 1.8D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.303103 1 C s 43 -67.191243 2 C s
237 31.708228 10 C s 44 29.013006 2 C px
15 14.788126 1 C px 72 -14.191664 3 C s
45 13.270229 2 C py 140 -11.648704 6 C s
239 5.292420 10 C py 199 5.162837 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117946D-01
MO Center= -2.6D-02, 2.7D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.950526 6 C s 14 14.685094 1 C s
238 11.471687 10 C px 73 9.876684 3 C px
237 7.179084 10 C s 72 6.737508 3 C s
15 6.097627 1 C px 198 -6.039893 8 N s
74 5.946989 3 C py 102 5.639861 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126951D-01
MO Center= 8.7D-01, -1.3D-01, -4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.050721 8 N pz 46 2.658739 2 C pz
240 -2.437234 10 C pz 14 -2.409414 1 C s
104 2.372164 4 N pz 43 2.186279 2 C s
143 -2.069438 6 C pz 75 -1.862138 3 C pz
295 1.542003 13 H s 305 -1.432404 14 H s
Vector 70 Occ=0.000000D+00 E= 2.345320D-01
MO Center= 3.7D-02, 7.7D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.780044 1 C s 43 -20.357011 2 C s
140 -17.178817 6 C s 73 8.496892 3 C px
44 6.727726 2 C px 45 6.743269 2 C py
15 6.606819 1 C px 72 -6.225210 3 C s
198 6.121170 8 N s 315 5.920831 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409343D-01
MO Center= 1.0D-01, 1.0D-01, 7.0D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.089618 4 N s 74 5.841346 3 C py
14 -5.429891 1 C s 315 -5.271703 15 H s
73 -5.019083 3 C px 136 -3.979998 6 C s
45 -3.737809 2 C py 238 -2.332187 10 C px
198 2.156315 8 N s 43 2.059927 2 C s
Vector 72 Occ=0.000000D+00 E= 2.438233D-01
MO Center= -4.9D-01, -1.3D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.601877 1 C s 43 -21.518783 2 C s
73 8.360526 3 C px 44 7.756349 2 C px
45 7.597876 2 C py 237 7.362219 10 C s
140 -6.535910 6 C s 200 -6.447497 8 N py
15 6.349560 1 C px 238 -6.009530 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610307D-01
MO Center= -7.8D-02, 3.7D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.892887 2 C s 14 -12.451342 1 C s
140 -8.721180 6 C s 238 6.759390 10 C px
198 -5.874888 8 N s 237 -5.645138 10 C s
74 -5.352929 3 C py 44 -4.560688 2 C px
285 4.285184 12 H s 72 3.844200 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630386D-01
MO Center= 1.5D+00, -3.9D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.227073 2 C pz 240 -1.978471 10 C pz
172 1.889980 7 O pz 143 -1.837428 6 C pz
17 -1.536676 1 C pz 295 1.317938 13 H s
269 1.236597 11 O pz 305 -1.169667 14 H s
43 -1.115736 2 C s 44 1.073493 2 C px
Vector 75 Occ=0.000000D+00 E= 2.714771D-01
MO Center= 6.9D-01, -2.3D-01, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.689063 2 C s 14 -15.226047 1 C s
44 -12.201821 2 C px 198 9.776529 8 N s
237 -9.514026 10 C s 238 6.936297 10 C px
45 -6.448982 2 C py 101 -6.261839 4 N s
140 -5.576666 6 C s 73 5.080343 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865533D-01
MO Center= 8.6D-01, 7.0D-01, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.259921 4 N s 198 -10.012022 8 N s
238 6.886635 10 C px 74 -6.219216 3 C py
72 -6.078103 3 C s 73 -5.381415 3 C px
315 5.226240 15 H s 43 -4.473462 2 C s
103 3.649834 4 N py 102 -3.620119 4 N px
Vector 77 Occ=0.000000D+00 E= 2.981454D-01
MO Center= 5.0D-01, 8.5D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.966211 8 N s 74 -13.314279 3 C py
315 11.137659 15 H s 14 -9.685346 1 C s
103 8.742582 4 N py 237 -7.871818 10 C s
238 -6.047634 10 C px 45 4.776387 2 C py
119 -4.515213 5 H s 142 4.341801 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031522D-01
MO Center= -4.5D-01, -7.8D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.457089 1 C s 238 8.959775 10 C px
198 -6.575022 8 N s 74 5.720026 3 C py
216 5.359772 9 H s 200 4.951132 8 N py
237 4.705726 10 C s 15 4.676496 1 C px
199 -4.451645 8 N px 239 4.375350 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043343D-01
MO Center= -2.1D-01, -1.3D+00, 9.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.956953 3 C px 140 -9.857442 6 C s
14 9.214365 1 C s 101 -8.388467 4 N s
45 8.045752 2 C py 233 -6.129351 10 C s
239 -6.150924 10 C py 136 -5.700422 6 C s
200 5.411692 8 N py 141 5.318396 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176680D-01
MO Center= 6.7D-02, -7.7D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.483663 2 C px 43 -5.058906 2 C s
101 -4.663185 4 N s 240 -4.060536 10 C pz
140 -4.000449 6 C s 14 3.632802 1 C s
10 -3.604120 1 C s 103 -3.106215 4 N py
119 2.892634 5 H s 15 2.861299 1 C px
Vector 81 Occ=0.000000D+00 E= 3.188136D-01
MO Center= -1.7D-01, -1.7D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.679387 2 C px 43 -8.176628 2 C s
101 -6.467166 4 N s 140 -5.474043 6 C s
14 5.391840 1 C s 10 -4.960260 1 C s
103 -4.769265 4 N py 119 4.400948 5 H s
15 4.023719 1 C px 237 3.703525 10 C s
Vector 82 Occ=0.000000D+00 E= 3.284373D-01
MO Center= 1.5D-01, 1.4D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.295879 1 C s 43 -16.698998 2 C s
237 9.287593 10 C s 142 7.857585 6 C py
199 6.478862 8 N px 72 -5.525134 3 C s
102 -5.253504 4 N px 39 -4.339935 2 C s
10 3.870943 1 C s 103 -3.866848 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412039D-01
MO Center= 1.2D+00, -8.9D-02, -7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.552855 1 C s 140 -25.924302 6 C s
43 -22.484420 2 C s 44 19.525969 2 C px
237 18.471644 10 C s 141 11.139914 6 C px
15 6.633126 1 C px 45 5.571660 2 C py
39 -4.464954 2 C s 238 4.261027 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575020D-01
MO Center= 3.4D-01, -9.3D-02, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.876178 2 C s 14 -15.148873 1 C s
238 12.142963 10 C px 72 7.968753 3 C s
140 -6.635966 6 C s 102 5.811255 4 N px
44 -5.733519 2 C px 200 5.425860 8 N py
169 -5.344381 7 O s 74 5.205384 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645225D-01
MO Center= -5.0D-01, -4.7D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.924276 11 O s 74 7.743313 3 C py
200 -7.145764 8 N py 14 6.791968 1 C s
198 5.647361 8 N s 103 -5.536876 4 N py
45 -5.471328 2 C py 216 -5.362972 9 H s
237 5.000159 10 C s 142 4.910079 6 C py
Vector 86 Occ=0.000000D+00 E= 3.701280D-01
MO Center= 1.6D-01, -3.0D-01, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.420346 2 C s 14 -14.910709 1 C s
103 -9.727459 4 N py 44 -9.381626 2 C px
200 -8.305206 8 N py 237 -7.881816 10 C s
45 -6.554931 2 C py 238 6.226002 10 C px
72 5.757664 3 C s 198 -5.356136 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959512D-01
MO Center= 2.5D-01, -2.3D-01, -2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.180147 2 C s 74 -6.947636 3 C py
169 -5.998372 7 O s 73 5.645337 3 C px
315 5.551694 15 H s 44 -5.373387 2 C px
239 -5.061077 10 C py 266 -4.610218 11 O s
198 3.867248 8 N s 39 -3.713479 2 C s
Vector 88 Occ=0.000000D+00 E= 4.204999D-01
MO Center= 2.3D-01, -4.0D-01, 2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.466487 2 C s 14 36.132025 1 C s
44 17.150567 2 C px 237 16.306537 10 C s
169 10.459738 7 O s 72 -9.383485 3 C s
15 7.922035 1 C px 140 -7.725092 6 C s
45 6.572335 2 C py 266 -5.796338 11 O s
Vector 89 Occ=0.000000D+00 E= 4.238750D-01
MO Center= -1.9D+00, 4.8D-01, 7.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.297540 2 C s 14 -8.363888 1 C s
44 -4.172987 2 C px 237 -3.771555 10 C s
17 -3.062107 1 C pz 72 2.508309 3 C s
169 -2.216865 7 O s 305 -2.077734 14 H s
295 1.949605 13 H s 294 1.888190 13 H s
Vector 90 Occ=0.000000D+00 E= 4.478392D-01
MO Center= -7.3D-01, 4.4D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.904823 2 C s 14 -9.284858 1 C s
68 -8.823043 3 C s 233 8.783285 10 C s
72 6.580139 3 C s 101 6.451312 4 N s
198 -5.589333 8 N s 39 5.397513 2 C s
44 -5.168998 2 C px 103 -4.857730 4 N py
Vector 91 Occ=0.000000D+00 E= 4.538370D-01
MO Center= -1.1D+00, -1.9D-01, 8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.342676 1 C s 43 -47.380775 2 C s
237 23.430391 10 C s 44 20.426664 2 C px
140 -11.889930 6 C s 15 11.314630 1 C px
45 10.851899 2 C py 39 9.367189 2 C s
72 -7.946105 3 C s 68 -7.294734 3 C s
Vector 92 Occ=0.000000D+00 E= 4.614143D-01
MO Center= 5.5D-01, 2.0D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.953094 3 C s 199 7.689159 8 N px
233 7.174198 10 C s 10 -5.299015 1 C s
102 4.342944 4 N px 73 4.223509 3 C px
266 4.018241 11 O s 119 -3.775204 5 H s
140 -3.662518 6 C s 40 -3.637395 2 C px
Vector 93 Occ=0.000000D+00 E= 4.714445D-01
MO Center= -1.0D+00, 4.4D-01, 5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.345401 3 C s 43 2.329030 2 C s
17 -1.880780 1 C pz 14 -1.829152 1 C s
136 -1.666878 6 C s 198 1.459212 8 N s
295 1.434706 13 H s 44 -1.296637 2 C px
305 -1.279854 14 H s 10 -1.135956 1 C s
Vector 94 Occ=0.000000D+00 E= 4.879246D-01
MO Center= -2.0D+00, 1.2D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.084990 1 C s 43 -12.464454 2 C s
238 -6.785632 10 C px 136 -6.647836 6 C s
266 -5.768465 11 O s 237 5.302065 10 C s
233 4.935803 10 C s 16 4.633494 1 C py
44 4.525254 2 C px 285 -4.373064 12 H s
Vector 95 Occ=0.000000D+00 E= 5.075983D-01
MO Center= -6.8D-01, 2.4D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.397670 2 C s 39 6.188928 2 C s
102 3.859674 4 N px 140 -3.825191 6 C s
238 3.796450 10 C px 73 3.662570 3 C px
69 3.551923 3 C px 101 -3.216504 4 N s
44 -3.010712 2 C px 136 2.997147 6 C s
Vector 96 Occ=0.000000D+00 E= 5.186098D-01
MO Center= -1.7D+00, 1.1D-01, 7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.800244 2 C s 46 -3.174091 2 C pz
17 2.364106 1 C pz 13 -2.273298 1 C pz
14 -2.107664 1 C s 305 2.069650 14 H s
295 -2.004435 13 H s 44 -1.968647 2 C px
304 -1.832738 14 H s 240 1.564088 10 C pz
Vector 97 Occ=0.000000D+00 E= 5.237297D-01
MO Center= -9.8D-01, 1.2D+00, 2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.574122 2 C s 14 -2.134644 1 C s
71 1.760746 3 C pz 304 1.479974 14 H s
294 -1.340143 13 H s 75 -1.148702 3 C pz
44 -1.127696 2 C px 237 -0.945569 10 C s
13 0.922911 1 C pz 136 -0.830681 6 C s
Vector 98 Occ=0.000000D+00 E= 5.302847D-01
MO Center= -4.5D-01, 1.3D-01, 7.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.768827 2 C s 14 -18.413453 1 C s
44 -11.548229 2 C px 136 -9.927876 6 C s
237 -8.914553 10 C s 45 -6.724320 2 C py
101 6.478662 4 N s 200 6.510590 8 N py
140 -6.449053 6 C s 198 6.383594 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362303D-01
MO Center= -5.4D-01, 8.8D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.417681 10 C s 73 -9.097766 3 C px
101 8.574698 4 N s 140 7.869480 6 C s
68 -7.480653 3 C s 198 -7.309466 8 N s
136 6.230367 6 C s 314 -4.916438 15 H s
45 -4.704019 2 C py 103 4.656342 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573870D-01
MO Center= -2.2D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.520142 2 C s 10 -19.152207 1 C s
14 -19.083820 1 C s 237 -10.123054 10 C s
44 -8.206344 2 C px 101 -6.162056 4 N s
72 6.095232 3 C s 6 5.966316 1 C s
68 5.098587 3 C s 239 -4.855789 10 C py
Vector 101 Occ=0.000000D+00 E= 5.658441D-01
MO Center= -2.3D-01, -1.2D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.613159 2 C s 14 -11.375341 1 C s
101 -9.873142 4 N s 44 -9.251221 2 C px
198 -8.603332 8 N s 238 7.700361 10 C px
68 6.242045 3 C s 72 6.155828 3 C s
233 5.861705 10 C s 200 5.518390 8 N py
Vector 102 Occ=0.000000D+00 E= 5.735506D-01
MO Center= -8.2D-01, -3.8D-01, 4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.129211 1 C pz 305 -2.035971 14 H s
295 1.975748 13 H s 43 1.943160 2 C s
294 -1.527204 13 H s 236 1.346428 10 C pz
304 1.154382 14 H s 101 -1.085534 4 N s
46 -1.075422 2 C pz 14 -1.059560 1 C s
Vector 103 Occ=0.000000D+00 E= 5.840644D-01
MO Center= -4.6D-01, -6.4D-02, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.421659 1 C pz 43 -2.370155 2 C s
46 -1.664640 2 C pz 304 1.602688 14 H s
139 1.561548 6 C pz 14 1.484828 1 C s
295 1.333755 13 H s 294 -1.295749 13 H s
305 -1.192869 14 H s 44 1.023488 2 C px
Vector 104 Occ=0.000000D+00 E= 5.917200D-01
MO Center= -1.3D+00, -1.3D-01, 9.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.239489 10 C s 198 -8.031092 8 N s
39 -6.944183 2 C s 12 3.347351 1 C py
136 3.212093 6 C s 238 2.966391 10 C px
229 -2.844967 10 C s 194 -2.656942 8 N s
140 2.254710 6 C s 284 -2.116907 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002814D-01
MO Center= -7.8D-01, 1.7D+00, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.090426 3 C s 74 10.628560 3 C py
101 -8.398670 4 N s 14 7.731482 1 C s
237 7.763261 10 C s 140 7.244438 6 C s
43 -7.208365 2 C s 314 -6.900444 15 H s
315 -6.394423 15 H s 136 5.501726 6 C s
Vector 106 Occ=0.000000D+00 E= 6.111255D-01
MO Center= 2.1D-01, 2.3D-01, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.500809 10 C pz 139 1.162681 6 C pz
199 -1.088205 8 N px 102 1.031709 4 N px
43 0.983451 2 C s 142 -0.916949 6 C py
136 -0.824019 6 C s 101 0.769595 4 N s
42 -0.744008 2 C pz 104 -0.701985 4 N pz
Vector 107 Occ=0.000000D+00 E= 6.142062D-01
MO Center= -4.8D-01, 1.1D-01, 5.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.784219 6 C s 14 15.461031 1 C s
43 -15.480565 2 C s 39 -9.616576 2 C s
198 -8.172565 8 N s 237 7.872408 10 C s
10 7.189910 1 C s 45 6.309063 2 C py
101 -5.748121 4 N s 44 5.346247 2 C px
Vector 108 Occ=0.000000D+00 E= 6.235798D-01
MO Center= -8.1D-01, 3.2D-01, 1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.362127 2 C s 14 -2.133038 1 C s
46 -1.988194 2 C pz 42 1.879217 2 C pz
236 -1.198611 10 C pz 237 -1.106626 10 C s
44 -1.022335 2 C px 136 -0.946725 6 C s
17 0.912734 1 C pz 199 -0.849046 8 N px
Vector 109 Occ=0.000000D+00 E= 6.328052D-01
MO Center= 8.3D-01, 4.8D-01, 2.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.374023 2 C s 14 -13.723491 1 C s
136 -8.406737 6 C s 199 -8.339280 8 N px
102 7.631997 4 N px 237 -7.256574 10 C s
142 -7.146787 6 C py 44 -7.048320 2 C px
72 6.853241 3 C s 198 -5.821879 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414638D-01
MO Center= 7.3D-01, 2.6D-01, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.372864 6 C s 39 9.967661 2 C s
10 -9.873938 1 C s 14 -8.371018 1 C s
140 7.656087 6 C s 169 -5.760223 7 O s
132 -5.600216 6 C s 238 -4.058409 10 C px
200 -3.505778 8 N py 304 3.422458 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568925D-01
MO Center= 1.6D-01, 1.2D-01, -2.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.261000 10 C s 43 12.698105 2 C s
68 8.997654 3 C s 101 -7.948404 4 N s
238 7.032021 10 C px 72 5.014396 3 C s
198 -4.523122 8 N s 44 -4.403596 2 C px
229 -4.420524 10 C s 199 4.134771 8 N px
Vector 112 Occ=0.000000D+00 E= 6.693125D-01
MO Center= -5.9D-01, -2.7D-01, 5.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.464332 2 C s 10 9.338696 1 C s
266 -6.390339 11 O s 233 5.909063 10 C s
74 5.806112 3 C py 40 4.716519 2 C px
45 -4.011344 2 C py 68 3.956801 3 C s
234 -3.765691 10 C px 314 -3.630530 15 H s
Vector 113 Occ=0.000000D+00 E= 6.840034D-01
MO Center= -4.8D-01, -8.4D-02, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.293110 10 C s 39 10.757590 2 C s
14 -6.903543 1 C s 200 6.674628 8 N py
44 6.376351 2 C px 103 6.139229 4 N py
119 -5.637153 5 H s 140 -5.006770 6 C s
216 4.917780 9 H s 40 4.825316 2 C px
Vector 114 Occ=0.000000D+00 E= 6.915098D-01
MO Center= 3.5D-01, 8.7D-01, -2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.250273 2 C px 68 -2.202060 3 C s
39 2.063218 2 C s 233 -1.641179 10 C s
304 1.639173 14 H s 42 -1.554304 2 C pz
14 -1.331335 1 C s 13 1.239096 1 C pz
140 -1.229619 6 C s 137 -1.206375 6 C px
Vector 115 Occ=0.000000D+00 E= 6.963722D-01
MO Center= -3.7D-01, 2.9D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.411746 8 N py 216 7.833389 9 H s
68 7.166098 3 C s 103 6.688030 4 N py
238 6.662085 10 C px 119 -6.260792 5 H s
10 -5.691986 1 C s 101 5.534554 4 N s
44 -5.362173 2 C px 233 -5.298035 10 C s
Vector 116 Occ=0.000000D+00 E= 7.109580D-01
MO Center= 3.2D-01, -6.1D-01, -2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.843069 2 C pz 201 1.712669 8 N pz
240 -1.542266 10 C pz 139 -1.041615 6 C pz
17 -0.984004 1 C pz 13 0.960724 1 C pz
295 0.861488 13 H s 305 -0.794819 14 H s
143 -0.755776 6 C pz 42 -0.682008 2 C pz
Vector 117 Occ=0.000000D+00 E= 7.122305D-01
MO Center= 3.4D-01, -1.1D-01, -2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.799682 8 N s 39 7.796282 2 C s
140 -6.486549 6 C s 68 -5.607768 3 C s
101 -5.472816 4 N s 41 5.438707 2 C py
97 -4.721666 4 N s 70 4.677374 3 C py
10 -3.918025 1 C s 138 3.827322 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350812D-01
MO Center= 7.7D-01, 2.7D-01, -4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.669209 1 C s 43 -18.267164 2 C s
140 -13.656664 6 C s 237 12.861501 10 C s
44 11.219306 2 C px 198 -6.702596 8 N s
101 6.400299 4 N s 233 6.371850 10 C s
15 5.356205 1 C px 68 5.316151 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511592D-01
MO Center= 8.2D-02, -6.3D-02, 6.7D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.102244 2 C s 68 -12.772080 3 C s
43 12.326608 2 C s 198 -7.445382 8 N s
40 7.401028 2 C px 103 -7.366898 4 N py
97 6.870732 4 N s 235 -6.707955 10 C py
72 5.882051 3 C s 74 5.744099 3 C py
Vector 120 Occ=0.000000D+00 E= 7.709281D-01
MO Center= 3.9D-01, 1.2D-02, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.224053 2 C pz 201 1.119175 8 N pz
240 -1.095909 10 C pz 17 -1.070536 1 C pz
154 0.968929 6 C dyz 198 -0.875072 8 N s
295 0.826728 13 H s 236 -0.806997 10 C pz
305 -0.767194 14 H s 251 0.668004 10 C dyz
Vector 121 Occ=0.000000D+00 E= 7.777799D-01
MO Center= 3.3D-01, 1.2D+00, -5.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.082964 4 N pz 100 -1.150745 4 N pz
42 1.113598 2 C pz 75 -1.080597 3 C pz
71 -1.037396 3 C pz 143 -0.904429 6 C pz
101 -0.774307 4 N s 236 -0.767836 10 C pz
201 0.759745 8 N pz 13 -0.735991 1 C pz
Vector 122 Occ=0.000000D+00 E= 7.918767D-01
MO Center= 4.6D-01, 6.4D-01, 2.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.333352 8 N s 101 14.204238 4 N s
68 -9.836510 3 C s 103 -8.722942 4 N py
97 -8.120293 4 N s 233 5.896179 10 C s
45 -5.812616 2 C py 199 5.379703 8 N px
119 5.324575 5 H s 70 5.209773 3 C py
Vector 123 Occ=0.000000D+00 E= 8.105416D-01
MO Center= 1.1D-01, -2.4D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.566363 1 C s 43 -6.884629 2 C s
10 -4.074922 1 C s 101 -3.606660 4 N s
44 3.528084 2 C px 39 3.238205 2 C s
237 3.155910 10 C s 40 -2.598862 2 C px
97 2.426118 4 N s 169 2.356134 7 O s
Vector 124 Occ=0.000000D+00 E= 8.123182D-01
MO Center= -1.8D-01, 3.9D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.370794 1 C s 43 -15.250709 2 C s
39 9.479941 2 C s 10 -8.995215 1 C s
44 7.847082 2 C px 237 7.858933 10 C s
101 -7.139823 4 N s 97 5.991722 4 N s
233 -5.812512 10 C s 136 -5.312289 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336005D-01
MO Center= -1.6D+00, 2.2D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.264436 10 C s 198 -1.078589 8 N s
101 0.987434 4 N s 97 -0.832358 4 N s
41 0.774528 2 C py 42 -0.754081 2 C pz
249 -0.744300 10 C dxz 84 -0.739327 3 C dxz
200 -0.666357 8 N py 194 0.654172 8 N s
Vector 126 Occ=0.000000D+00 E= 8.408168D-01
MO Center= -2.3D-01, 1.2D-01, 2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.314050 2 C s 233 -10.734535 10 C s
14 6.242624 1 C s 140 -6.265124 6 C s
10 -4.901984 1 C s 97 4.608221 4 N s
73 4.280283 3 C px 41 -3.834936 2 C py
169 -3.816192 7 O s 200 3.793404 8 N py
Vector 127 Occ=0.000000D+00 E= 8.586331D-01
MO Center= -2.9D-01, 6.0D-01, 9.6D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.831933 1 C s 69 -6.927362 3 C px
39 -6.532013 2 C s 138 5.979805 6 C py
234 5.507882 10 C px 198 5.450392 8 N s
41 -4.977699 2 C py 98 -4.533280 4 N px
40 4.156227 2 C px 43 4.053176 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931177D-01
MO Center= -6.9D-01, 2.5D-01, 3.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.912952 6 C dxz 100 -0.886424 4 N pz
14 0.857649 1 C s 249 0.650555 10 C dxz
43 -0.628335 2 C s 104 0.627084 4 N pz
84 0.613040 3 C dxz 194 0.570506 8 N s
291 0.534111 12 H pz 143 -0.393018 6 C pz
Vector 129 Occ=0.000000D+00 E= 9.024302D-01
MO Center= 1.1D-01, -1.1D-01, -1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.930307 8 N s 10 8.527611 1 C s
97 7.848535 4 N s 266 6.028403 11 O s
262 5.603043 11 O s 235 5.559692 10 C py
233 -4.956174 10 C s 39 -4.584720 2 C s
138 -4.446763 6 C py 234 4.252430 10 C px
Vector 130 Occ=0.000000D+00 E= 9.176114D-01
MO Center= -4.0D-01, -9.3D-02, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.268265 8 N s 14 5.920304 1 C s
138 4.494325 6 C py 43 -4.172681 2 C s
237 4.021915 10 C s 97 -3.660655 4 N s
233 -3.668738 10 C s 40 3.521739 2 C px
234 -3.434497 10 C px 199 3.098818 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470951D-01
MO Center= 8.7D-02, -2.7D-01, -7.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.250867 1 C s 43 -12.969481 2 C s
194 12.347119 8 N s 39 -9.774755 2 C s
234 -8.787957 10 C px 136 -7.659243 6 C s
137 7.510382 6 C px 44 6.869963 2 C px
140 -6.897227 6 C s 10 6.698249 1 C s
Vector 132 Occ=0.000000D+00 E= 9.673869D-01
MO Center= -1.2D+00, 5.2D-01, 9.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.924075 2 C pz 71 -1.512047 3 C pz
86 1.304248 3 C dyz 100 1.108797 4 N pz
13 -0.812994 1 C pz 236 -0.812236 10 C pz
197 0.580628 8 N pz 303 -0.574873 14 H s
293 0.571905 13 H s 17 0.537564 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926900D-01
MO Center= -8.7D-02, 2.4D-01, 3.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.009482 8 N pz 71 1.313706 3 C pz
154 1.308513 6 C dyz 100 -1.101459 4 N pz
13 0.931687 1 C pz 249 -0.902103 10 C dxz
28 -0.894836 1 C dyz 321 -0.799921 15 H pz
303 0.740033 14 H s 42 -0.707723 2 C pz
Vector 134 Occ=0.000000D+00 E= 9.990584D-01
MO Center= -6.0D-01, 7.0D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.901012 3 C s 97 -10.832303 4 N s
40 -9.387939 2 C px 39 -6.605945 2 C s
234 5.697211 10 C px 41 -5.263636 2 C py
43 5.024045 2 C s 70 -4.946160 3 C py
14 -4.152378 1 C s 169 -4.030326 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019159D+00
MO Center= -6.3D-01, 4.0D-01, 4.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.345985 10 C s 10 -8.201410 1 C s
97 -6.941302 4 N s 40 -6.737141 2 C px
136 6.577845 6 C s 69 6.358611 3 C px
41 6.207064 2 C py 68 5.785323 3 C s
235 4.333590 10 C py 102 3.338635 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047270D+00
MO Center= -6.7D-01, 1.2D-01, 5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 1.740295 10 C dyz 42 -1.342063 2 C pz
236 1.110994 10 C pz 28 1.043550 1 C dyz
57 0.845528 2 C dyz 100 0.792404 4 N pz
84 -0.752964 3 C dxz 152 0.749392 6 C dxz
26 0.720422 1 C dxz 293 0.650890 13 H s
Vector 137 Occ=0.000000D+00 E= 1.048505D+00
MO Center= -1.2D+00, -1.4D-01, 8.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.198498 2 C px 10 9.530931 1 C s
233 -8.277135 10 C s 194 6.696185 8 N s
68 -6.162963 3 C s 235 -5.199093 10 C py
39 4.363174 2 C s 70 4.315812 3 C py
43 -3.794579 2 C s 169 3.664973 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066583D+00
MO Center= 2.7D-01, -2.2D-01, -2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.766666 1 C pz 100 -1.450746 4 N pz
42 -1.198450 2 C pz 197 -1.101735 8 N pz
168 1.014513 7 O pz 265 0.972339 11 O pz
71 0.859795 3 C pz 139 0.842357 6 C pz
172 -0.841826 7 O pz 152 -0.831061 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094610D+00
MO Center= 4.2D-01, 3.6D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.513591 3 C s 40 -6.452290 2 C px
266 6.047674 11 O s 10 -5.766933 1 C s
70 -5.620869 3 C py 39 -5.490114 2 C s
169 -5.242076 7 O s 238 5.082001 10 C px
140 -4.870307 6 C s 235 4.871326 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105592D+00
MO Center= 3.4D-01, -6.0D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.286009 6 C s 39 -5.992572 2 C s
235 4.171134 10 C py 266 3.371441 11 O s
169 -2.954651 7 O s 141 2.603726 6 C px
196 -2.352011 8 N py 140 -2.303232 6 C s
239 2.220053 10 C py 41 2.188583 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109893D+00
MO Center= -8.7D-01, 1.5D-01, 1.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.276645 1 C pz 293 -1.538817 13 H s
303 1.460335 14 H s 100 1.406677 4 N pz
28 -1.330289 1 C dyz 17 -1.062388 1 C pz
265 0.906935 11 O pz 240 0.884229 10 C pz
152 0.832504 6 C dxz 269 -0.807042 11 O pz
Vector 142 Occ=0.000000D+00 E= 1.116825D+00
MO Center= 6.3D-01, 2.5D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.615548 10 C s 39 -8.007061 2 C s
235 4.429144 10 C py 40 -4.202333 2 C px
41 4.067785 2 C py 43 -3.778557 2 C s
262 -3.276298 11 O s 10 -3.231345 1 C s
165 2.763013 7 O s 198 -2.651669 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123161D+00
MO Center= -3.7D-02, 6.1D-01, 1.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.437526 2 C s 68 -1.305003 3 C s
13 -1.186944 1 C pz 168 1.076758 7 O pz
70 1.068738 3 C py 84 -1.035986 3 C dxz
26 -0.976905 1 C dxz 100 0.975782 4 N pz
86 0.937725 3 C dyz 69 0.867701 3 C px
Vector 144 Occ=0.000000D+00 E= 1.135808D+00
MO Center= 2.8D-03, -2.1D-01, 3.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.390052 3 C s 43 6.469772 2 C s
41 -5.665313 2 C py 39 -5.305632 2 C s
233 -5.184231 10 C s 235 -5.040706 10 C py
70 -4.669620 3 C py 136 4.689516 6 C s
14 -4.154317 1 C s 99 4.010797 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140570D+00
MO Center= -2.2D-01, -1.0D+00, -5.8D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.458511 10 C s 136 9.058933 6 C s
194 -8.304797 8 N s 97 -8.004376 4 N s
266 -5.108013 11 O s 39 -4.759124 2 C s
137 -4.402819 6 C px 196 -3.707881 8 N py
41 3.613883 2 C py 69 3.390340 3 C px
Vector 146 Occ=0.000000D+00 E= 1.172295D+00
MO Center= 1.2D+00, 7.6D-02, -6.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.422729 7 O pz 240 -1.343291 10 C pz
197 1.291071 8 N pz 139 -1.192431 6 C pz
46 1.183250 2 C pz 43 1.084969 2 C s
13 0.983240 1 C pz 172 -0.975510 7 O pz
100 0.954901 4 N pz 143 0.906685 6 C pz
Vector 147 Occ=0.000000D+00 E= 1.180214D+00
MO Center= 1.1D+00, 4.3D-02, -9.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.202701 2 C s 43 5.365670 2 C s
41 5.051700 2 C py 233 -4.446539 10 C s
194 4.374206 8 N s 69 4.189373 3 C px
73 3.651794 3 C px 169 -3.598611 7 O s
142 -3.431611 6 C py 102 3.333671 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189926D+00
MO Center= -6.2D-01, 3.1D-01, 9.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.016466 1 C s 43 -19.390858 2 C s
136 -9.682341 6 C s 237 8.873233 10 C s
39 8.714716 2 C s 44 8.105221 2 C px
10 7.666074 1 C s 97 7.566574 4 N s
165 6.981838 7 O s 233 -6.592091 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190563D+00
MO Center= -1.0D+00, -1.1D+00, 3.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.390212 1 C s 43 -4.209113 2 C s
13 2.489050 1 C pz 237 2.014189 10 C s
233 -1.934157 10 C s 44 1.891038 2 C px
10 1.752919 1 C s 39 1.743181 2 C s
136 -1.694413 6 C s 42 -1.637403 2 C pz
Vector 150 Occ=0.000000D+00 E= 1.216237D+00
MO Center= -1.8D-01, 3.2D-01, 1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.458965 2 C s 14 20.834329 1 C s
136 11.285440 6 C s 237 10.435088 10 C s
44 9.469828 2 C px 97 -8.345935 4 N s
194 -7.249787 8 N s 233 6.904514 10 C s
10 5.843640 1 C s 41 5.340678 2 C py
Vector 151 Occ=0.000000D+00 E= 1.230022D+00
MO Center= -1.2D+00, -3.4D-01, 6.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.858583 2 C s 233 14.125821 10 C s
14 -12.794799 1 C s 10 -9.193627 1 C s
44 -7.238813 2 C px 41 6.885040 2 C py
235 6.894250 10 C py 237 -6.746629 10 C s
40 -5.443476 2 C px 238 5.095938 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234215D+00
MO Center= -9.4D-01, 1.5D-01, 4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -2.081695 10 C s 39 1.918603 2 C s
57 1.637420 2 C dyz 86 1.342047 3 C dyz
26 -1.305138 1 C dxz 46 -1.174697 2 C pz
43 1.066501 2 C s 68 -1.040934 3 C s
84 0.974895 3 C dxz 14 -0.954062 1 C s
Vector 153 Occ=0.000000D+00 E= 1.238851D+00
MO Center= -3.9D-01, 6.6D-02, 4.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.072699 2 C s 39 19.736293 2 C s
14 -17.206248 1 C s 233 -15.977805 10 C s
136 -13.107346 6 C s 97 9.598384 4 N s
44 -8.926861 2 C px 237 -8.894919 10 C s
68 -6.987997 3 C s 70 6.717215 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256235D+00
MO Center= -7.0D-01, 2.0D-01, 3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.104356 10 C s 39 9.736714 2 C s
43 -7.171921 2 C s 14 5.929928 1 C s
68 -5.889205 3 C s 41 -5.247415 2 C py
235 -4.461805 10 C py 44 3.965839 2 C px
64 3.443796 3 C s 97 -3.351547 4 N s
Vector 155 Occ=0.000000D+00 E= 1.275824D+00
MO Center= -6.2D-01, 7.1D-01, 7.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.388370 3 C s 39 -12.249278 2 C s
70 -10.540821 3 C py 194 -10.510942 8 N s
40 -9.891062 2 C px 41 -9.483175 2 C py
97 -9.238253 4 N s 101 -9.172227 4 N s
234 6.503332 10 C px 98 6.372537 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281215D+00
MO Center= -6.8D-01, -1.3D-01, 5.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.433773 2 C s 43 6.616521 2 C s
136 -6.609538 6 C s 262 -6.175832 11 O s
233 5.996719 10 C s 69 5.789690 3 C px
140 -5.699722 6 C s 238 5.687147 10 C px
97 -5.606164 4 N s 98 5.593147 4 N px
Vector 157 Occ=0.000000D+00 E= 1.303235D+00
MO Center= -1.0D+00, -5.4D-02, 6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.159916 1 C pz 55 1.606814 2 C dxz
57 -1.301964 2 C dyz 304 1.159380 14 H s
68 -1.149628 3 C s 97 1.089033 4 N s
294 -1.043327 13 H s 194 1.021451 8 N s
234 -0.996777 10 C px 210 0.804215 8 N dxz
Vector 158 Occ=0.000000D+00 E= 1.313670D+00
MO Center= -7.2D-01, -2.2D-01, 5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.860699 2 C s 136 -10.275245 6 C s
233 9.404057 10 C s 194 7.332286 8 N s
68 -5.529174 3 C s 196 5.097300 8 N py
235 -4.917425 10 C py 262 -4.491758 11 O s
43 3.992457 2 C s 70 3.774237 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340808D+00
MO Center= -5.6D-01, 3.8D-01, 3.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.547019 10 C s 43 10.987137 2 C s
68 -8.320940 3 C s 41 7.306183 2 C py
136 -5.956892 6 C s 165 5.473734 7 O s
14 -5.223044 1 C s 103 -4.668715 4 N py
44 -4.344490 2 C px 69 4.315293 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351921D+00
MO Center= 1.1D-01, 1.4D-01, -1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.072263 2 C s 138 -5.491003 6 C py
69 4.907089 3 C px 41 4.739330 2 C py
99 -4.680439 4 N py 137 4.365359 6 C px
199 -4.337754 8 N px 98 4.222634 4 N px
233 -4.145214 10 C s 10 -3.821940 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373512D+00
MO Center= -2.6D-01, -5.0D-02, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.281862 1 C dyz 39 1.664106 2 C s
212 -1.235067 8 N dyz 26 -1.226296 1 C dxz
46 -1.016539 2 C pz 17 0.950764 1 C pz
210 -0.875235 8 N dxz 293 0.816226 13 H s
291 -0.808052 12 H pz 305 0.751614 14 H s
Vector 162 Occ=0.000000D+00 E= 1.379942D+00
MO Center= -2.9D-01, 5.7D-01, 1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.670281 6 C s 43 -9.093512 2 C s
262 7.881220 11 O s 233 6.869086 10 C s
235 6.730837 10 C py 68 -5.120137 3 C s
14 4.879279 1 C s 165 -4.599175 7 O s
40 -4.231263 2 C px 39 3.879198 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397306D+00
MO Center= 4.1D-01, 9.6D-01, -5.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.212814 3 C s 233 -9.052796 10 C s
119 -6.143155 5 H s 102 5.544103 4 N px
195 -5.381597 8 N px 234 -4.091985 10 C px
199 -3.679161 8 N px 103 3.366669 4 N py
64 -3.348442 3 C s 98 3.329212 4 N px
Vector 164 Occ=0.000000D+00 E= 1.412305D+00
MO Center= -3.3D-01, -3.4D-01, 5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.713211 6 C s 68 -7.574157 3 C s
39 7.498031 2 C s 43 -6.144059 2 C s
137 -5.303383 6 C px 262 -5.083065 11 O s
235 -4.806815 10 C py 216 -4.674380 9 H s
69 -3.973107 3 C px 165 3.905366 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426308D+00
MO Center= -1.8D+00, -7.5D-02, 6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.545303 1 C pz 28 -2.545319 1 C dyz
293 -2.524543 13 H s 303 2.531898 14 H s
304 1.813826 14 H s 9 1.721145 1 C pz
294 -1.571038 13 H s 301 1.422390 13 H pz
311 1.383810 14 H pz 137 1.107158 6 C px
Vector 166 Occ=0.000000D+00 E= 1.446899D+00
MO Center= -5.6D-01, -4.5D-03, 3.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.225379 2 C s 216 -4.576583 9 H s
233 4.566483 10 C s 14 -4.140502 1 C s
45 -3.793806 2 C py 198 3.696160 8 N s
68 3.500639 3 C s 195 3.435231 8 N px
136 -3.328761 6 C s 39 -3.207702 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455082D+00
MO Center= -2.8D-01, 2.4D-01, 3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.096215 2 C px 136 11.422612 6 C s
39 9.192585 2 C s 97 8.938857 4 N s
68 -7.444539 3 C s 235 -7.465851 10 C py
70 7.257540 3 C py 194 6.362230 8 N s
266 -6.106999 11 O s 233 5.996552 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468640D+00
MO Center= -7.6D-01, 5.3D-03, 4.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.020989 3 C s 136 8.849147 6 C s
101 -8.038988 4 N s 39 -6.705940 2 C s
10 5.402296 1 C s 97 -5.317156 4 N s
233 4.854350 10 C s 41 -3.878332 2 C py
195 -3.859813 8 N px 64 -3.655413 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480754D+00
MO Center= -2.7D-01, 3.1D-01, 2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.994015 2 C dyz 26 1.885927 1 C dxz
28 -1.822152 1 C dyz 84 1.667102 3 C dxz
86 1.440860 3 C dyz 55 1.392552 2 C dxz
43 -1.241310 2 C s 113 1.214838 4 N dxz
14 1.159420 1 C s 10 1.023685 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486375D+00
MO Center= -7.0D-01, 8.4D-01, 2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.983993 1 C s 43 -7.764741 2 C s
10 7.213391 1 C s 136 -6.399853 6 C s
39 6.338932 2 C s 74 5.987759 3 C py
103 -5.700198 4 N py 68 -5.355048 3 C s
70 5.056321 3 C py 119 4.881439 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492524D+00
MO Center= -2.0D-01, 3.3D-02, 7.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.331490 1 C s 28 -2.141090 1 C dyz
303 2.112214 14 H s 293 -1.848649 13 H s
68 1.596811 3 C s 13 1.562664 1 C pz
233 1.527392 10 C s 39 -1.467976 2 C s
26 -1.443537 1 C dxz 14 1.410565 1 C s
Vector 172 Occ=0.000000D+00 E= 1.511089D+00
MO Center= -1.2D+00, 2.2D-01, 7.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.692350 2 C s 68 -13.915926 3 C s
233 -13.684651 10 C s 10 -12.687474 1 C s
195 -5.757322 8 N px 40 5.268719 2 C px
198 4.483909 8 N s 6 4.383867 1 C s
29 4.115643 1 C dzz 70 4.057178 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519335D+00
MO Center= 1.9D-01, 1.9D-01, -7.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.478192 8 N s 233 -4.304530 10 C s
194 3.544899 8 N s 97 -2.995296 4 N s
39 -2.415276 2 C s 101 -2.395095 4 N s
14 -2.377386 1 C s 234 -2.241750 10 C px
26 -2.088594 1 C dxz 237 -2.071463 10 C s
Vector 174 Occ=0.000000D+00 E= 1.523648D+00
MO Center= 1.4D-01, -2.4D-01, -2.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.390725 2 C s 68 -11.482226 3 C s
198 -10.332455 8 N s 97 8.397268 4 N s
101 7.433158 4 N s 194 -6.212813 8 N s
40 6.127186 2 C px 138 -5.690362 6 C py
70 5.200348 3 C py 14 4.445698 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533566D+00
MO Center= 6.3D-01, 3.6D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.751574 6 C s 137 -12.250329 6 C px
165 11.110816 7 O s 97 -9.731629 4 N s
194 -8.478394 8 N s 101 -8.345288 4 N s
68 7.260863 3 C s 195 6.634754 8 N px
99 6.401221 4 N py 132 -5.774068 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565672D+00
MO Center= -1.8D-01, 4.1D-01, 1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.408431 4 N px 41 8.210118 2 C py
233 8.145993 10 C s 69 7.877119 3 C px
235 6.065769 10 C py 138 -5.472915 6 C py
14 -4.680323 1 C s 140 4.337921 6 C s
40 -3.956735 2 C px 99 -3.824693 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591761D+00
MO Center= -1.1D+00, 6.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.260789 8 N s 98 -6.098452 4 N px
234 -6.018485 10 C px 41 5.429306 2 C py
40 4.454832 2 C px 140 -4.408883 6 C s
195 -4.132842 8 N px 165 -3.966076 7 O s
262 -3.850850 11 O s 64 -3.817835 3 C s
Vector 178 Occ=0.000000D+00 E= 1.619422D+00
MO Center= -5.8D-01, 4.5D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.521713 1 C s 26 2.476843 1 C dxz
14 -2.459930 1 C s 55 2.455278 2 C dxz
6 -2.019623 1 C s 233 -1.833571 10 C s
27 -1.799897 1 C dyy 86 1.738787 3 C dyz
99 1.625877 4 N py 283 1.489175 12 H s
Vector 179 Occ=0.000000D+00 E= 1.619648D+00
MO Center= -9.9D-01, 2.0D-01, 5.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.978552 10 C s 39 -6.534802 2 C s
40 -5.858786 2 C px 235 5.789552 10 C py
68 5.249679 3 C s 10 -4.864803 1 C s
262 4.737248 11 O s 14 4.484682 1 C s
119 2.892783 5 H s 229 -2.889530 10 C s
Vector 180 Occ=0.000000D+00 E= 1.637438D+00
MO Center= -1.1D+00, -2.6D-01, 5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.741065 2 C s 233 -16.609680 10 C s
68 -15.850124 3 C s 235 -13.103846 10 C py
40 12.766152 2 C px 262 -11.762491 11 O s
194 10.763803 8 N s 198 8.094980 8 N s
234 -7.427614 10 C px 196 6.608632 8 N py
Vector 181 Occ=0.000000D+00 E= 1.676016D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.368459 1 C s 43 -12.411238 2 C s
237 7.529338 10 C s 99 6.520791 4 N py
140 -6.094865 6 C s 137 -5.912927 6 C px
44 4.843084 2 C px 196 -4.070340 8 N py
136 4.016351 6 C s 6 3.730659 1 C s
Vector 182 Occ=0.000000D+00 E= 1.738938D+00
MO Center= 1.2D+00, 3.6D-01, -7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.316977 6 C s 194 -7.219702 8 N s
137 -6.763858 6 C px 97 -6.476677 4 N s
68 6.052788 3 C s 99 5.566173 4 N py
140 4.929597 6 C s 196 -4.571031 8 N py
198 -4.204103 8 N s 14 -4.141916 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775376D+00
MO Center= 5.0D-01, -7.4D-01, -3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.695384 2 C s 249 1.325499 10 C dxz
154 -1.286022 6 C dyz 278 -1.174345 11 O dxz
183 1.101378 7 O dyz 57 -1.056182 2 C dyz
10 -0.921592 1 C s 251 -0.850176 10 C dyz
197 -0.837759 8 N pz 115 -0.698872 4 N dyz
Vector 184 Occ=0.000000D+00 E= 1.782317D+00
MO Center= -3.5D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.238950 1 C s 233 -5.844373 10 C s
195 -4.766879 8 N px 39 -4.664280 2 C s
137 4.474050 6 C px 41 -4.155355 2 C py
196 3.822968 8 N py 215 3.688032 9 H s
136 -3.638764 6 C s 194 3.441320 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786580D+00
MO Center= 2.1D-01, -1.2D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.593619 2 C s 233 -7.715965 10 C s
196 6.389992 8 N py 235 -5.700308 10 C py
98 4.865769 4 N px 64 4.243488 3 C s
215 4.152740 9 H s 85 3.688521 3 C dyy
10 -3.619567 1 C s 216 3.559639 9 H s
Vector 186 Occ=0.000000D+00 E= 1.835200D+00
MO Center= 3.4D-01, -1.2D-01, -2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.673374 10 C px 41 -5.885336 2 C py
195 5.896565 8 N px 138 5.774850 6 C py
14 -5.646297 1 C s 43 5.651884 2 C s
196 4.718764 8 N py 233 -3.960718 10 C s
235 -3.890837 10 C py 69 -3.794542 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851057D+00
MO Center= 3.9D-01, -3.5D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.287433 8 N s 97 -5.601153 4 N s
43 -4.016643 2 C s 14 3.384547 1 C s
233 -3.075880 10 C s 41 -2.522075 2 C py
216 -2.367827 9 H s 200 -2.199285 8 N py
190 -2.102481 8 N s 213 -2.062404 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928215D+00
MO Center= -6.8D-01, 7.1D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.738436 1 C s 194 6.744330 8 N s
97 -4.881291 4 N s 41 4.719256 2 C py
14 4.560577 1 C s 56 3.870698 2 C dyy
82 -3.741773 3 C dxx 69 3.599504 3 C px
43 -3.309935 2 C s 6 -3.108863 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985503D+00
MO Center= 7.8D-01, -2.5D-01, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.148018 6 C dyz 249 1.929783 10 C dxz
57 -1.741425 2 C dyz 210 1.679351 8 N dxz
113 -1.417759 4 N dxz 84 -1.326975 3 C dxz
183 -1.087084 7 O dyz 212 0.881685 8 N dyz
86 -0.701979 3 C dyz 278 -0.705024 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.010956D+00
MO Center= 8.0D-01, 6.0D-01, -4.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.187296 4 N s 194 9.700874 8 N s
68 -7.802417 3 C s 39 7.178062 2 C s
233 -7.211171 10 C s 136 -5.409206 6 C s
14 4.845844 1 C s 137 4.708873 6 C px
101 -4.224255 4 N s 93 -4.002116 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039000D+00
MO Center= 3.1D-01, 4.1D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.076923 8 N s 14 9.485085 1 C s
43 -8.876846 2 C s 97 -6.372092 4 N s
198 -4.866194 8 N s 237 4.578878 10 C s
85 3.306599 3 C dyy 44 3.257321 2 C px
41 -3.069020 2 C py 138 2.855405 6 C py
Vector 192 Occ=0.000000D+00 E= 2.068264D+00
MO Center= 1.6D-01, -6.8D-02, -4.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 22.869478 8 N s 97 16.029151 4 N s
68 -13.671031 3 C s 136 -9.811695 6 C s
40 9.727088 2 C px 39 9.641321 2 C s
137 7.243292 6 C px 233 -6.496397 10 C s
70 6.310107 3 C py 235 -5.939962 10 C py
Vector 193 Occ=0.000000D+00 E= 2.087525D+00
MO Center= 1.6D+00, -7.1D-02, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.169555 8 N s 97 3.076020 4 N s
68 -2.814591 3 C s 152 2.378411 6 C dxz
136 -1.988130 6 C s 39 1.968652 2 C s
40 1.959606 2 C px 181 1.908351 7 O dxz
137 1.445553 6 C px 233 -1.365318 10 C s
Vector 194 Occ=0.000000D+00 E= 2.126154D+00
MO Center= -2.2D-01, -1.1D+00, 1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.594792 10 C dyz 194 -2.331985 8 N s
97 -1.972964 4 N s 68 1.911618 3 C s
280 1.769292 11 O dyz 55 -1.557900 2 C dxz
152 -1.412780 6 C dxz 26 -1.344155 1 C dxz
39 -1.325599 2 C s 136 1.280349 6 C s
Vector 195 Occ=0.000000D+00 E= 2.133404D+00
MO Center= 1.8D-01, 8.6D-01, 1.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.064433 4 N s 198 -6.667671 8 N s
97 -6.178223 4 N s 233 6.046839 10 C s
68 -5.932861 3 C s 83 -5.417807 3 C dxy
313 -4.607256 15 H s 118 3.713886 5 H s
112 -3.675324 4 N dxy 85 3.295869 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285601D+00
MO Center= 9.3D-01, 1.2D-01, -5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.699884 2 C s 118 5.418026 5 H s
136 -5.358343 6 C s 215 5.298521 9 H s
137 4.257910 6 C px 14 -4.094071 1 C s
194 4.066136 8 N s 211 -3.994506 8 N dyy
101 3.931794 4 N s 150 3.817307 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328271D+00
MO Center= -4.6D-02, -5.7D-01, 7.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.367611 9 H s 248 6.007622 10 C dxy
209 4.182146 8 N dxy 137 4.062316 6 C px
53 -3.691790 2 C dxx 165 -3.634225 7 O s
195 -3.560948 8 N px 56 3.206862 2 C dyy
198 2.741940 8 N s 196 2.625364 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355325D+00
MO Center= 6.2D-01, -9.0D-03, -3.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.743307 8 N s 233 -5.098039 10 C s
118 -4.761442 5 H s 190 -4.395937 8 N s
208 -3.870235 8 N dxx 313 3.709028 15 H s
211 -3.553436 8 N dyy 40 3.215260 2 C px
83 3.109594 3 C dxy 215 3.013076 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408143D+00
MO Center= 4.8D-01, 3.7D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.045691 3 C s 118 3.847589 5 H s
111 -3.673077 4 N dxx 85 3.520363 3 C dyy
68 -3.368176 3 C s 39 3.120422 2 C s
93 -2.926333 4 N s 153 2.925994 6 C dyy
114 -2.860427 4 N dyy 53 -2.782096 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552512D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.342057 13 H s 303 -2.297042 14 H s
13 -1.482267 1 C pz 17 1.202520 1 C pz
292 -0.942237 13 H s 302 0.931543 14 H s
305 0.921590 14 H s 295 -0.908112 13 H s
9 -0.693838 1 C pz 301 -0.617739 13 H pz
Vector 201 Occ=0.000000D+00 E= 2.598107D+00
MO Center= 5.2D-01, -5.7D-01, -4.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.944850 2 C s 165 5.744420 7 O s
43 -4.932991 2 C s 14 4.642221 1 C s
262 -3.848559 11 O s 68 -3.276214 3 C s
250 3.142000 10 C dyy 166 -2.996460 7 O px
194 2.956315 8 N s 151 2.924079 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615115D+00
MO Center= 3.0D-01, -7.7D-01, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.393665 11 O s 264 3.737570 11 O py
235 3.561630 10 C py 151 -3.155657 6 C dxy
43 -2.579892 2 C s 248 -2.521166 10 C dxy
247 -2.462073 10 C dxx 229 -2.403057 10 C s
101 2.247027 4 N s 233 -2.202735 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638558D+00
MO Center= 6.8D-01, -4.5D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.343527 11 O s 165 -6.260514 7 O s
235 6.051584 10 C py 194 -4.144647 8 N s
137 3.891424 6 C px 40 -3.504313 2 C px
264 3.373036 11 O py 39 -3.330902 2 C s
43 -3.228903 2 C s 151 2.987951 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715177D+00
MO Center= 1.2D+00, -3.8D-01, -6.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.555319 7 O s 14 -7.687293 1 C s
43 6.211026 2 C s 262 4.978703 11 O s
166 -4.600480 7 O px 132 -4.499425 6 C s
137 -4.472179 6 C px 194 -4.059515 8 N s
237 -3.605364 10 C s 44 -3.539318 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733799D+00
MO Center= -2.3D-01, 9.4D-02, 7.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.398443 7 O s 46 -1.193515 2 C pz
38 -1.021056 2 C pz 26 0.899294 1 C dxz
194 -0.900019 8 N s 262 0.876371 11 O s
135 -0.856819 6 C pz 293 0.841246 13 H s
232 -0.805533 10 C pz 34 0.787423 2 C pz
Vector 206 Occ=0.000000D+00 E= 2.778987D+00
MO Center= -2.3D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.597144 11 O s 194 4.462228 8 N s
283 -4.305295 12 H s 39 -3.633156 2 C s
165 -3.438171 7 O s 97 3.326043 4 N s
12 2.818882 1 C py 137 2.794116 6 C px
233 -2.736324 10 C s 238 2.663468 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832605D+00
MO Center= 1.9D-01, 7.3D-01, -1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283964 6 C pz 293 -1.232894 13 H s
303 1.191369 14 H s 67 1.170974 3 C pz
13 0.934624 1 C pz 131 0.843800 6 C pz
63 -0.827005 3 C pz 139 0.612995 6 C pz
181 -0.564388 7 O dxz 113 0.526443 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909824D+00
MO Center= -5.1D-01, -5.5D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592803 10 C pz 303 -1.308974 14 H s
293 1.284254 13 H s 13 -1.155297 1 C pz
228 -1.035988 10 C pz 236 -0.817079 10 C pz
135 -0.789377 6 C pz 42 0.678576 2 C pz
57 0.622331 2 C dyz 280 -0.592568 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948162D+00
MO Center= -4.3D-01, 5.3D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.440882 2 C pz 86 0.960027 3 C dyz
34 -0.935721 2 C pz 67 -0.883065 3 C pz
135 -0.820507 6 C pz 63 0.589790 3 C pz
139 0.580092 6 C pz 251 -0.576354 10 C dyz
42 -0.531498 2 C pz 131 0.525898 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965594D+00
MO Center= -7.5D-01, 6.1D-01, 5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.542101 1 C s 43 -4.579857 2 C s
313 -3.806167 15 H s 140 -3.545659 6 C s
97 3.129454 4 N s 70 2.866163 3 C py
165 -2.874512 7 O s 198 -2.878568 8 N s
266 2.849524 11 O s 136 -2.784498 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032879D+00
MO Center= 3.1D-01, 4.5D-02, -1.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.910102 8 N s 215 3.742342 9 H s
118 -3.519217 5 H s 196 3.123721 8 N py
68 -2.899213 3 C s 99 2.449641 4 N py
266 -2.458221 11 O s 97 2.336732 4 N s
101 -2.303185 4 N s 283 -2.230638 12 H s
Vector 212 Occ=0.000000D+00 E= 3.073907D+00
MO Center= -1.4D-01, 8.1D-01, 2.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.130090 2 C s 68 -8.862151 3 C s
70 5.385553 3 C py 40 5.162386 2 C px
101 4.726776 4 N s 262 -4.639422 11 O s
97 4.591177 4 N s 99 -4.381110 4 N py
14 -4.325091 1 C s 233 -4.161450 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108804D+00
MO Center= -6.6D-01, -2.6D-01, 3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.339867 12 H s 198 3.033159 8 N s
215 2.994464 9 H s 196 2.957020 8 N py
6 -2.867011 1 C s 10 -2.794995 1 C s
165 2.740214 7 O s 303 2.546096 14 H s
293 2.427929 13 H s 68 2.152350 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131452D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.562683 13 H s 303 -1.393422 14 H s
13 -1.017311 1 C pz 28 1.005916 1 C dyz
80 0.736000 3 C dyz 22 -0.723021 1 C dyz
243 -0.725568 10 C dxz 9 -0.574149 1 C pz
51 -0.551128 2 C dyz 17 0.466735 1 C pz
Vector 215 Occ=0.000000D+00 E= 3.171095D+00
MO Center= -1.3D+00, 3.8D-01, 9.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.510604 13 H s 26 1.417721 1 C dxz
303 -1.154504 14 H s 13 -1.039819 1 C pz
20 -0.891496 1 C dxz 28 0.868327 1 C dyz
80 -0.835492 3 C dyz 9 -0.693709 1 C pz
17 0.609255 1 C pz 49 0.588078 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194554D+00
MO Center= 2.1D-01, 1.6D-01, -1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.585690 7 O s 68 5.108046 3 C s
97 -4.042330 4 N s 233 3.895670 10 C s
101 -2.890378 4 N s 64 -2.764519 3 C s
40 -2.705780 2 C px 14 2.668805 1 C s
99 2.495737 4 N py 82 -2.430016 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199014D+00
MO Center= -1.3D+00, 2.9D-01, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.614143 1 C s 68 2.349492 3 C s
64 -2.269338 3 C s 165 -2.051441 7 O s
10 2.016119 1 C s 43 -1.878840 2 C s
85 -1.862012 3 C dyy 262 1.863441 11 O s
233 1.694239 10 C s 6 -1.636526 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229587D+00
MO Center= -2.7D-01, 2.8D-01, 3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.390399 7 O s 148 -1.001346 6 C dyz
43 0.869870 2 C s 68 -0.831695 3 C s
78 0.832281 3 C dxz 39 0.738850 2 C s
28 -0.706930 1 C dyz 26 -0.659260 1 C dxz
245 0.653084 10 C dyz 20 0.611988 1 C dxz
Vector 219 Occ=0.000000D+00 E= 3.237857D+00
MO Center= 1.1D+00, 2.8D-01, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.828519 7 O s 43 4.624406 2 C s
137 -3.961520 6 C px 68 -3.437181 3 C s
194 -3.281148 8 N s 39 2.689296 2 C s
140 -2.595639 6 C s 238 2.528104 10 C px
179 -2.273416 7 O dxx 182 -2.161165 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254973D+00
MO Center= -8.5D-01, -1.8D-01, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.093353 11 O s 43 -3.702899 2 C s
14 3.378999 1 C s 68 2.895501 3 C s
136 2.629157 6 C s 235 2.507772 10 C py
194 -2.492760 8 N s 196 -2.267765 8 N py
266 -2.097883 11 O s 41 -2.040508 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290642D+00
MO Center= 8.4D-01, 3.2D-01, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.465203 6 C dyz 154 -1.245365 6 C dyz
51 -0.595848 2 C dyz 146 -0.589290 6 C dxz
165 -0.507774 7 O s 78 0.501996 3 C dxz
84 -0.500109 3 C dxz 262 0.417274 11 O s
245 0.406891 10 C dyz 100 0.398783 4 N pz
Vector 222 Occ=0.000000D+00 E= 3.311908D+00
MO Center= -3.4D-01, 4.0D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.972818 11 O s 68 -4.128009 3 C s
43 3.859816 2 C s 14 -3.344925 1 C s
101 3.018942 4 N s 40 2.501861 2 C px
233 -2.439901 10 C s 10 2.163455 1 C s
266 -2.016236 11 O s 70 1.854893 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324942D+00
MO Center= -4.5D-01, 7.9D-01, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.526492 2 C s 313 -3.518967 15 H s
136 -3.371190 6 C s 97 3.307701 4 N s
85 2.539943 3 C dyy 233 -2.534363 10 C s
53 -2.480267 2 C dxx 165 2.196099 7 O s
69 -2.184694 3 C px 10 -2.162340 1 C s
Vector 224 Occ=0.000000D+00 E= 3.340833D+00
MO Center= -1.4D+00, -3.1D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.701240 11 O s 40 -7.018222 2 C px
39 -5.487272 2 C s 235 5.440858 10 C py
10 -5.336410 1 C s 165 -3.946055 7 O s
14 -2.782902 1 C s 293 2.437064 13 H s
303 2.365715 14 H s 194 -2.256779 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364164D+00
MO Center= 6.7D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.539418 6 C dxz 152 -1.049457 6 C dxz
78 0.868616 3 C dxz 9 -0.442904 1 C pz
49 0.437289 2 C dxz 84 -0.426297 3 C dxz
57 0.417445 2 C dyz 243 0.410957 10 C dxz
303 -0.345661 14 H s 51 -0.342335 2 C dyz
Vector 226 Occ=0.000000D+00 E= 3.375587D+00
MO Center= -6.1D-01, -2.9D-01, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.603707 10 C dyz 251 -1.061156 10 C dyz
84 0.776112 3 C dxz 78 -0.739317 3 C dxz
26 0.473192 1 C dxz 39 -0.424016 2 C s
28 -0.397453 1 C dyz 80 0.375538 3 C dyz
40 -0.373414 2 C px 68 0.373874 3 C s
Vector 227 Occ=0.000000D+00 E= 3.404244D+00
MO Center= -3.7D-01, -2.6D-01, 2.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.679082 10 C dxz 243 1.566332 10 C dxz
80 0.910920 3 C dyz 42 -0.873874 2 C pz
68 -0.676922 3 C s 154 0.644584 6 C dyz
86 -0.562865 3 C dyz 197 0.563641 8 N pz
46 0.468758 2 C pz 148 -0.462178 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430846D+00
MO Center= -9.7D-01, 5.5D-01, 7.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.685555 4 N px 39 3.749986 2 C s
69 3.579539 3 C px 97 -3.159638 4 N s
234 -2.407609 10 C px 138 -2.373723 6 C py
195 -2.313409 8 N px 313 -1.782661 15 H s
41 1.766767 2 C py 64 1.719430 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434290D+00
MO Center= 5.4D-02, -4.2D-01, -4.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.025910 10 C s 10 -6.223305 1 C s
40 -6.208752 2 C px 235 4.995838 10 C py
41 4.355108 2 C py 69 3.565631 3 C px
43 3.499517 2 C s 14 -3.306352 1 C s
39 -2.782734 2 C s 237 -2.582351 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474179D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.937279 3 C s 10 -7.716499 1 C s
40 -6.041892 2 C px 43 5.940532 2 C s
14 -4.970819 1 C s 41 -4.155855 2 C py
11 -3.859464 1 C px 70 -3.527091 3 C py
44 -3.244059 2 C px 237 -3.071332 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493920D+00
MO Center= -1.9D+00, 6.4D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.653752 1 C dxz 9 -1.370998 1 C pz
42 -0.953406 2 C pz 22 0.922497 1 C dyz
20 -0.880198 1 C dxz 68 0.758832 3 C s
303 -0.735046 14 H s 28 -0.686453 1 C dyz
251 0.635000 10 C dyz 5 0.595029 1 C pz
Vector 232 Occ=0.000000D+00 E= 3.558350D+00
MO Center= -1.1D-01, 4.9D-02, 4.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.211005 2 C px 97 4.102634 4 N s
39 3.748536 2 C s 43 3.528355 2 C s
70 3.154469 3 C py 10 3.009935 1 C s
198 -3.010212 8 N s 138 -2.683878 6 C py
262 -2.455088 11 O s 151 2.402326 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559769D+00
MO Center= -1.9D+00, 3.4D-01, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.566850 13 H s 13 2.438729 1 C pz
9 2.356162 1 C pz 28 -2.286110 1 C dyz
303 2.281320 14 H s 55 1.407101 2 C dxz
43 0.952651 2 C s 5 -0.909636 1 C pz
14 -0.824498 1 C s 84 -0.808929 3 C dxz
Vector 234 Occ=0.000000D+00 E= 3.564418D+00
MO Center= 1.1D-01, 7.0D-01, 2.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.432831 6 C s 233 3.336606 10 C s
68 2.684976 3 C s 138 2.220196 6 C py
101 -1.985774 4 N s 151 -1.907954 6 C dxy
99 1.824564 4 N py 194 1.719811 8 N s
165 -1.637378 7 O s 10 -1.624855 1 C s
Vector 235 Occ=0.000000D+00 E= 3.592982D+00
MO Center= -1.5D-01, 5.5D-02, 8.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.682962 10 C s 235 6.719833 10 C py
41 6.359333 2 C py 262 5.211272 11 O s
40 -4.731148 2 C px 10 -3.661604 1 C s
43 -3.560400 2 C s 136 3.571753 6 C s
196 -3.462747 8 N py 165 -3.285718 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615064D+00
MO Center= -1.2D+00, 2.2D-01, 7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.349394 14 H s 9 1.995992 1 C pz
293 -1.960118 13 H s 28 -1.560928 1 C dyz
55 -1.498508 2 C dxz 26 -1.465093 1 C dxz
49 1.365094 2 C dxz 13 1.299754 1 C pz
311 0.822365 14 H pz 5 -0.758268 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622363D+00
MO Center= -1.3D+00, 1.8D-02, 9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.794753 1 C s 43 -5.447550 2 C s
10 4.808061 1 C s 39 -3.759003 2 C s
194 3.666073 8 N s 11 2.813266 1 C px
40 2.814999 2 C px 262 -2.703969 11 O s
234 -2.687084 10 C px 237 2.612501 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635426D+00
MO Center= 2.6D-01, 8.3D-01, -7.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.506815 2 C dyz 28 -1.166740 1 C dyz
51 -1.075327 2 C dyz 233 0.721215 10 C s
235 0.684409 10 C py 84 0.678399 3 C dxz
123 -0.677916 5 H pz 96 -0.663179 4 N pz
303 0.663154 14 H s 13 0.580177 1 C pz
Vector 239 Occ=0.000000D+00 E= 3.675709D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.849530 2 C s 68 -5.798906 3 C s
233 5.799474 10 C s 39 5.200568 2 C s
136 -4.194249 6 C s 14 -4.028896 1 C s
41 3.796343 2 C py 195 3.187761 8 N px
70 3.151485 3 C py 194 3.021256 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697843D+00
MO Center= -1.2D-01, -3.2D-02, 7.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.844963 2 C dyz 28 -1.295792 1 C dyz
51 -1.150603 2 C dyz 84 0.871820 3 C dxz
293 -0.694367 13 H s 251 0.675079 10 C dyz
86 0.638100 3 C dyz 249 -0.628696 10 C dxz
193 -0.616469 8 N pz 78 -0.599987 3 C dxz
Vector 241 Occ=0.000000D+00 E= 3.710740D+00
MO Center= 6.1D-03, 2.3D-01, 5.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.917899 6 C s 97 -5.587754 4 N s
99 4.659848 4 N py 101 -3.703264 4 N s
137 -3.644241 6 C px 262 -3.428383 11 O s
68 3.053012 3 C s 313 3.021061 15 H s
64 -2.520585 3 C s 118 -2.498746 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752970D+00
MO Center= 2.1D-01, 3.4D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.678696 6 C s 196 -3.932289 8 N py
97 -3.877005 4 N s 198 -3.498803 8 N s
137 -3.011624 6 C px 215 -2.963733 9 H s
194 -2.644761 8 N s 248 2.582409 10 C dxy
283 -1.993805 12 H s 165 1.854824 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770611D+00
MO Center= -1.1D+00, 5.6D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.459556 2 C s 165 4.684599 7 O s
40 4.282279 2 C px 14 -3.846966 1 C s
39 3.685086 2 C s 194 -3.273324 8 N s
137 -3.171520 6 C px 313 -3.177037 15 H s
98 2.828877 4 N px 70 2.663540 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801443D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.837959 2 C dxz 288 0.725311 12 H pz
26 0.558633 1 C dxz 307 0.551192 14 H py
297 -0.521539 13 H py 194 0.515216 8 N s
291 -0.505370 12 H pz 310 -0.476727 14 H py
300 0.455662 13 H py 165 -0.444421 7 O s
Vector 245 Occ=0.000000D+00 E= 3.809990D+00
MO Center= -4.9D-01, 4.3D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.818994 2 C s 68 -6.651328 3 C s
233 -4.265943 10 C s 195 -3.435635 8 N px
40 2.925726 2 C px 235 -2.770984 10 C py
194 2.677698 8 N s 70 2.508017 3 C py
97 2.215402 4 N s 98 -2.159674 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811887D+00
MO Center= -4.5D-01, 2.8D-01, 3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.838400 2 C s 68 -2.172400 3 C s
55 -1.784320 2 C dxz 233 -1.072409 10 C s
195 -1.032222 8 N px 26 -0.986347 1 C dxz
49 0.889034 2 C dxz 194 0.879725 8 N s
86 -0.870574 3 C dyz 70 0.837083 3 C py
Vector 247 Occ=0.000000D+00 E= 3.841625D+00
MO Center= -8.6D-01, 6.9D-03, 6.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.798688 10 C s 198 -3.829701 8 N s
54 -3.741559 2 C dxy 194 -3.468363 8 N s
234 3.461382 10 C px 41 -3.343668 2 C py
40 -3.184016 2 C px 64 3.156101 3 C s
39 -2.843577 2 C s 195 2.834848 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908124D+00
MO Center= 2.1D-01, -2.6D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.901467 8 N s 97 7.360729 4 N s
40 7.103077 2 C px 233 -7.003181 10 C s
235 -6.721769 10 C py 39 6.384661 2 C s
262 -5.680920 11 O s 10 5.458560 1 C s
137 5.445980 6 C px 14 5.032943 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925743D+00
MO Center= -1.6D+00, 1.3D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.908388 15 H pz 321 -0.777529 15 H pz
80 -0.665108 3 C dyz 86 0.625279 3 C dyz
26 0.571091 1 C dxz 194 -0.500613 8 N s
9 -0.441160 1 C pz 296 0.438340 13 H px
306 -0.433826 14 H px 20 -0.405724 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942517D+00
MO Center= -7.3D-01, 2.2D-01, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.676296 6 C s 68 3.475885 3 C s
101 -2.730854 4 N s 165 -2.574350 7 O s
82 -2.404192 3 C dxx 56 2.382165 2 C dyy
234 2.334283 10 C px 153 -2.135792 6 C dyy
43 2.064766 2 C s 53 -1.949993 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967148D+00
MO Center= -4.3D-01, 1.4D-01, 9.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.322793 2 C s 233 -3.970762 10 C s
68 -3.490394 3 C s 97 3.505379 4 N s
198 3.236551 8 N s 136 -3.122649 6 C s
194 2.591946 8 N s 98 -2.285125 4 N px
140 -1.971591 6 C s 196 1.836201 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979627D+00
MO Center= -9.2D-01, 4.9D-01, 9.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.987346 10 C s 39 -0.844552 2 C s
55 0.680329 2 C dxz 198 -0.674029 8 N s
86 0.612920 3 C dyz 96 0.610390 4 N pz
318 0.596735 15 H pz 197 0.581765 8 N pz
321 -0.581685 15 H pz 97 -0.506674 4 N s
Vector 253 Occ=0.000000D+00 E= 4.000142D+00
MO Center= -2.5D-01, 5.2D-01, -6.5D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.895744 2 C dyz 86 0.840164 3 C dyz
100 0.797207 4 N pz 28 -0.709396 1 C dyz
233 -0.710276 10 C s 193 0.695390 8 N pz
39 0.686567 2 C s 96 -0.685390 4 N pz
55 0.675387 2 C dxz 123 0.587552 5 H pz
Vector 254 Occ=0.000000D+00 E= 4.008171D+00
MO Center= -1.6D+00, 3.9D-01, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.661835 2 C s 14 -2.286097 1 C s
136 1.833412 6 C s 40 1.676416 2 C px
11 1.582871 1 C px 53 -1.513604 2 C dxx
233 -1.483288 10 C s 7 1.327905 1 C px
198 -1.223807 8 N s 119 -1.164838 5 H s
Vector 255 Occ=0.000000D+00 E= 4.027022D+00
MO Center= -2.3D-01, 7.3D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.095387 10 C s 39 2.874240 2 C s
83 2.833816 3 C dxy 248 -2.678044 10 C dxy
53 2.632066 2 C dxx 56 -2.403601 2 C dyy
6 -2.150777 1 C s 313 2.067805 15 H s
101 1.861566 4 N s 165 1.851846 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066369D+00
MO Center= 6.6D-01, 1.8D-01, -3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.162754 8 N pz 100 1.124449 4 N pz
193 -0.822484 8 N pz 96 -0.748958 4 N pz
139 -0.714130 6 C pz 220 0.666465 9 H pz
152 0.662155 6 C dxz 71 -0.617034 3 C pz
189 0.615552 8 N pz 123 0.590488 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097392D+00
MO Center= -2.1D-01, -8.2D-02, 2.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.015961 2 C s 14 3.802785 1 C s
68 -3.254869 3 C s 195 3.093933 8 N px
39 2.948409 2 C s 83 2.400307 3 C dxy
313 2.124544 15 H s 237 2.056439 10 C s
138 1.980857 6 C py 142 1.809539 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109773D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.002871 1 C pz 28 0.963079 1 C dyz
288 0.904880 12 H pz 291 -0.908309 12 H pz
9 -0.599757 1 C pz 22 -0.596043 1 C dyz
42 -0.586145 2 C pz 26 -0.525487 1 C dxz
20 0.521810 1 C dxz 100 -0.461824 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136827D+00
MO Center= -2.5D-01, 1.2D-01, 2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.609865 15 H s 233 3.480723 10 C s
85 -2.919961 3 C dyy 64 -2.378759 3 C s
119 1.996251 5 H s 200 -1.831047 8 N py
196 -1.717445 8 N py 103 -1.676468 4 N py
101 -1.659922 4 N s 216 -1.659039 9 H s
Vector 260 Occ=0.000000D+00 E= 4.174371D+00
MO Center= -1.9D+00, 3.5D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.867210 2 C py 39 3.192567 2 C s
68 -3.067641 3 C s 70 2.966364 3 C py
54 2.323399 2 C dxy 56 -1.775986 2 C dyy
229 1.650434 10 C s 313 -1.588348 15 H s
69 1.513833 3 C px 262 -1.497140 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182431D+00
MO Center= -2.2D+00, 4.0D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.199104 1 C s 68 -2.237253 3 C s
43 -2.094369 2 C s 10 1.967679 1 C s
41 1.814385 2 C py 97 1.623493 4 N s
194 1.620301 8 N s 82 -1.599558 3 C dxx
140 -1.508548 6 C s 12 -1.498129 1 C py
Vector 262 Occ=0.000000D+00 E= 4.225810D+00
MO Center= -3.2D-02, 4.1D-02, 3.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.624757 2 C s 233 -6.398143 10 C s
194 6.070364 8 N s 68 -5.520308 3 C s
97 5.112191 4 N s 40 3.412419 2 C px
70 2.888559 3 C py 136 -2.865240 6 C s
150 -2.832874 6 C dxx 195 -2.455996 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269540D+00
MO Center= -1.4D-01, 1.7D+00, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.584673 2 C s 69 5.417520 3 C px
41 5.023357 2 C py 68 -4.185463 3 C s
97 -3.059397 4 N s 98 3.008297 4 N px
70 2.477231 3 C py 10 -2.172899 1 C s
102 2.062197 4 N px 233 1.942796 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355976D+00
MO Center= -2.0D+00, -5.7D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.952914 3 C s 233 -4.548064 10 C s
14 4.126240 1 C s 43 -3.329929 2 C s
10 3.131052 1 C s 97 -2.811169 4 N s
54 2.777560 2 C dxy 41 -2.594070 2 C py
237 2.134953 10 C s 83 2.098734 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373506D+00
MO Center= 2.8D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.904579 2 C s 14 -4.633822 1 C s
39 -3.970808 2 C s 35 3.106772 2 C s
68 2.812785 3 C s 136 -2.732549 6 C s
196 2.663375 8 N py 194 2.644188 8 N s
137 2.491136 6 C px 150 -2.352060 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428778D+00
MO Center= -1.9D-01, 1.0D-01, 1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.533615 10 C dxy 53 4.141411 2 C dxx
56 -3.696086 2 C dyy 83 3.712156 3 C dxy
140 3.519403 6 C s 10 3.278719 1 C s
98 3.100126 4 N px 6 -2.760899 1 C s
39 2.617635 2 C s 14 -2.547259 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639515D+00
MO Center= -7.2D-01, 4.0D-01, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.618993 3 C s 97 -4.898288 4 N s
40 -4.107169 2 C px 313 -3.548628 15 H s
10 -3.335180 1 C s 83 -3.223042 3 C dxy
262 3.158000 11 O s 39 -3.041772 2 C s
235 2.848017 10 C py 194 -2.410983 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766519D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.480415 3 C s 53 -3.917921 2 C dxx
10 -3.709429 1 C s 313 -3.707742 15 H s
97 -3.303583 4 N s 85 3.140952 3 C dyy
83 -3.068247 3 C dxy 6 3.052298 1 C s
194 -2.743381 8 N s 7 2.215144 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933463D+00
MO Center= 9.4D-01, 4.6D-01, -5.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.311108 4 N dxz 204 1.138500 8 N dxz
113 -1.051860 4 N dxz 210 -0.879132 8 N dxz
109 -0.781482 4 N dyz 115 0.610720 4 N dyz
206 0.595767 8 N dyz 212 -0.464165 8 N dyz
84 -0.377101 3 C dxz 139 0.302429 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962170D+00
MO Center= 1.1D+00, 1.9D-01, -6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.858823 6 C s 97 -3.802201 4 N s
194 -2.596617 8 N s 43 -1.847969 2 C s
39 -1.653100 2 C s 132 -1.638015 6 C s
192 1.422020 8 N py 165 -1.321140 7 O s
95 -1.281845 4 N py 112 -1.222441 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985671D+00
MO Center= 7.8D-01, -6.7D-01, -5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.536060 8 N dyz 212 -1.226331 8 N dyz
109 0.625331 4 N dyz 204 -0.612599 8 N dxz
251 0.585245 10 C dyz 265 0.534615 11 O pz
261 -0.524127 11 O pz 210 0.491097 8 N dxz
257 0.432933 11 O pz 164 -0.419199 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994346D+00
MO Center= 1.1D+00, 8.4D-01, -5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.487250 4 N dyz 115 -1.275250 4 N dyz
164 0.766691 7 O pz 168 -0.699183 7 O pz
152 0.653326 6 C dxz 160 -0.632537 7 O pz
107 0.605500 4 N dxz 86 0.516484 3 C dyz
113 -0.498255 4 N dxz 261 0.347385 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.046059D+00
MO Center= -1.0D+00, 1.3D+00, 8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.692052 8 N s 40 2.685550 2 C px
233 -2.289188 10 C s 66 2.183666 3 C py
97 2.125209 4 N s 37 1.679425 2 C py
64 -1.613606 3 C s 137 1.560967 6 C px
198 1.566699 8 N s 36 1.441852 2 C px
Vector 274 Occ=0.000000D+00 E= 5.056407D+00
MO Center= -1.9D+00, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237097 1 C pz 22 -1.039349 1 C dyz
20 -0.824253 1 C dxz 303 0.793771 14 H s
293 -0.774492 13 H s 204 -0.680416 8 N dxz
298 0.629530 13 H pz 308 0.615788 14 H pz
210 0.603701 8 N dxz 113 -0.583020 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073932D+00
MO Center= 3.6D-01, -5.7D-01, -3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.979877 11 O pz 107 0.855687 4 N dxz
113 -0.826022 4 N dxz 257 -0.783505 11 O pz
164 -0.767244 7 O pz 210 0.724117 8 N dxz
204 -0.717013 8 N dxz 240 -0.683474 10 C pz
265 -0.676143 11 O pz 160 0.614434 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088844D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.028759 4 N s 194 -2.506815 8 N s
138 -2.338758 6 C py 163 -1.241512 7 O py
198 -1.191859 8 N s 167 1.169097 7 O py
43 1.129755 2 C s 103 -1.053670 4 N py
64 -0.986608 3 C s 199 -0.985912 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094530D+00
MO Center= 5.1D-01, -4.4D-01, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.162271 8 N dxz 210 -1.144617 8 N dxz
154 -0.721092 6 C dyz 115 -0.696079 4 N dyz
261 0.696038 11 O pz 109 0.682770 4 N dyz
164 -0.629746 7 O pz 113 0.616299 4 N dxz
249 -0.615403 10 C dxz 107 -0.584607 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123882D+00
MO Center= 7.5D-01, -3.3D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.093433 8 N dyz 206 1.042798 8 N dyz
152 -0.787505 6 C dxz 261 0.790352 11 O pz
164 0.771602 7 O pz 113 0.746874 4 N dxz
107 -0.741086 4 N dxz 115 0.731673 4 N dyz
109 -0.652361 4 N dyz 55 -0.634489 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164117D+00
MO Center= -1.5D+00, -2.7D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.871903 8 N s 43 3.207947 2 C s
233 -2.888722 10 C s 14 -2.404376 1 C s
54 2.269945 2 C dxy 44 -2.004949 2 C px
237 -1.778389 10 C s 39 -1.527826 2 C s
234 -1.446609 10 C px 8 1.359373 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217913D+00
MO Center= -1.2D+00, -4.1D-01, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.934962 8 N s 56 2.161342 2 C dyy
248 1.637517 10 C dxy 53 -1.504808 2 C dxx
234 -1.509651 10 C px 209 1.296396 8 N dxy
39 -1.186664 2 C s 41 1.166136 2 C py
82 -1.156695 3 C dxx 247 -1.141060 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.351755D+00
MO Center= 4.1D-01, 5.3D-01, -1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.004456 4 N s 68 2.800299 3 C s
14 2.330358 1 C s 54 2.206107 2 C dxy
112 2.048392 4 N dxy 209 1.871263 8 N dxy
140 -1.719346 6 C s 43 -1.625694 2 C s
230 -1.415934 10 C px 138 1.380482 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385013D+00
MO Center= 6.1D-01, 3.3D-01, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.928949 1 C s 68 -2.794876 3 C s
112 2.625905 4 N dxy 40 2.420444 2 C px
136 -2.285848 6 C s 39 2.123384 2 C s
83 1.984409 3 C dxy 194 1.778543 8 N s
43 -1.670239 2 C s 140 -1.649493 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448255D+00
MO Center= 6.3D-01, 5.1D-01, -3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.109319 4 N s 14 -3.445558 1 C s
233 -3.431379 10 C s 43 2.931946 2 C s
40 2.115150 2 C px 85 -1.890075 3 C dyy
65 1.844809 3 C px 94 1.656100 4 N px
140 1.583269 6 C s 235 -1.544786 10 C py
Vector 284 Occ=0.000000D+00 E= 5.507095D+00
MO Center= 8.7D-01, 4.1D-01, -5.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.871074 3 C s 111 2.134427 4 N dxx
140 -2.032145 6 C s 82 -1.934095 3 C dxx
64 -1.796088 3 C s 14 1.574119 1 C s
112 -1.569176 4 N dxy 209 -1.574536 8 N dxy
119 -1.510422 5 H s 39 -1.467133 2 C s
Vector 285 Occ=0.000000D+00 E= 5.547776D+00
MO Center= 9.9D-01, -2.2D-01, -6.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.461169 4 N s 194 3.304279 8 N s
233 3.097311 10 C s 153 -2.734558 6 C dyy
14 2.563010 1 C s 43 -2.474382 2 C s
64 -2.168984 3 C s 229 -2.179703 10 C s
132 -2.027064 6 C s 208 1.985452 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.607969D+00
MO Center= 6.0D-01, -1.2D-01, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.026004 4 N s 198 3.824694 8 N s
101 -3.017762 4 N s 215 2.408188 9 H s
194 -2.257688 8 N s 234 -2.126885 10 C px
118 -2.101672 5 H s 54 1.964269 2 C dxy
41 1.843592 2 C py 85 -1.840750 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758347D+00
MO Center= 8.0D-01, -1.6D-02, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.513873 6 C dxy 41 3.185488 2 C py
68 -3.023244 3 C s 138 -2.863501 6 C py
234 -2.590232 10 C px 101 2.517673 4 N s
195 -2.318128 8 N px 233 2.191158 10 C s
209 -2.145954 8 N dxy 248 -2.083163 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911443D+00
MO Center= 1.1D+00, 2.7D-01, -6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.775684 4 N s 151 1.779386 6 C dxy
83 1.656718 3 C dxy 119 -1.431949 5 H s
216 1.419288 9 H s 138 -1.383763 6 C py
209 1.346250 8 N dxy 112 1.337804 4 N dxy
194 -1.344093 8 N s 118 -1.249415 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035901D+00
MO Center= 9.1D-01, 2.0D-01, -5.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.044995 8 N dxy 83 2.942398 3 C dxy
248 -2.749774 10 C dxy 112 2.710659 4 N dxy
150 -1.987436 6 C dxx 53 1.875311 2 C dxx
153 1.814052 6 C dyy 313 1.766485 15 H s
56 -1.644754 2 C dyy 165 1.637687 7 O s
Vector 290 Occ=0.000000D+00 E= 6.388137D+00
MO Center= 1.5D-01, -1.1D+00, -2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.206525 8 N s 248 -2.829743 10 C dxy
39 2.751230 2 C s 40 2.545065 2 C px
150 -2.542060 6 C dxx 97 2.466072 4 N s
250 -2.428677 10 C dyy 231 2.033489 10 C py
260 1.901999 11 O py 68 -1.868076 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454403D+00
MO Center= 1.5D+00, -3.1D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.817319 6 C px 150 2.527713 6 C dxx
97 -2.336853 4 N s 162 2.112179 7 O px
231 1.706349 10 C py 179 -1.587764 7 O dxx
132 1.486263 6 C s 43 1.396427 2 C s
166 1.224281 7 O px 260 1.204220 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820000D+00
MO Center= 1.0D+00, -8.3D-01, -8.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.424045 7 O dyz 272 -1.229155 11 O dxz
183 -0.752394 7 O dyz 278 0.646826 11 O dxz
274 0.537429 11 O dyz 154 0.399606 6 C dyz
249 -0.336423 10 C dxz 280 -0.283484 11 O dyz
197 0.205902 8 N pz 57 0.202990 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838243D+00
MO Center= 8.2D-01, -9.6D-01, -6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.346486 7 O dyz 272 1.261896 11 O dxz
183 -0.730743 7 O dyz 278 -0.684598 11 O dxz
274 -0.644671 11 O dyz 154 0.466549 6 C dyz
249 0.437403 10 C dxz 57 -0.354857 2 C dyz
280 0.345494 11 O dyz 210 0.339332 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899902D+00
MO Center= 1.4D+00, -6.1D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.675083 2 C s 68 -1.036809 3 C s
10 -0.996267 1 C s 150 -0.959668 6 C dxx
165 0.838997 7 O s 176 0.796751 7 O dyy
153 0.779313 6 C dyy 235 -0.738513 10 C py
178 -0.731814 7 O dzz 140 -0.716218 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935714D+00
MO Center= 4.5D-01, -1.2D+00, -4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.767055 10 C dxy 10 -1.351176 1 C s
43 1.308531 2 C s 209 1.286214 8 N dxy
14 -1.219692 1 C s 56 1.175793 2 C dyy
150 1.087172 6 C dxx 233 1.072804 10 C s
165 -0.983491 7 O s 153 -0.965898 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048883D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.622442 7 O dxz 181 -1.177697 7 O dxz
274 1.036499 11 O dyz 280 -0.751433 11 O dyz
152 -0.701631 6 C dxz 272 0.558335 11 O dxz
251 -0.461467 10 C dyz 168 0.406546 7 O pz
278 -0.400398 11 O dxz 265 -0.294058 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067343D+00
MO Center= 3.1D-01, -1.3D+00, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.499122 11 O dyz 175 -1.166454 7 O dxz
280 -1.107098 11 O dyz 181 0.864626 7 O dxz
251 -0.742137 10 C dyz 272 0.659753 11 O dxz
152 0.610570 6 C dxz 278 -0.490989 11 O dxz
55 0.452769 2 C dxz 265 -0.433681 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319824D+00
MO Center= 1.3D+00, -6.5D-01, -9.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.158297 7 O s 151 1.994749 6 C dxy
262 1.805120 11 O s 194 1.613909 8 N s
250 -1.599500 10 C dyy 14 -1.412435 1 C s
174 -1.381757 7 O dxy 180 1.366441 7 O dxy
68 -1.186672 3 C s 271 -1.133981 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329860D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.936451 11 O s 165 2.546954 7 O s
151 -2.328444 6 C dxy 97 1.721414 4 N s
250 -1.615414 10 C dyy 174 1.399247 7 O dxy
180 -1.394613 7 O dxy 166 -1.309547 7 O px
150 -1.281794 6 C dxx 153 -1.283323 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340585D+00
MO Center= -4.8D-01, -1.8D+00, 8.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.835227 11 O s 247 -2.067302 10 C dxx
39 1.911882 2 C s 248 -1.681279 10 C dxy
264 1.576939 11 O py 10 -1.557056 1 C s
43 -1.215407 2 C s 235 1.140788 10 C py
97 1.112638 4 N s 151 1.053643 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378208D+00
MO Center= 1.1D+00, -7.5D-01, -8.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.960410 7 O s 262 -5.725765 11 O s
39 4.782868 2 C s 235 -3.627196 10 C py
137 -2.797005 6 C px 166 -2.633660 7 O px
150 -2.509676 6 C dxx 250 2.247891 10 C dyy
68 -2.086379 3 C s 264 -2.078930 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653153D+00
MO Center= -8.4D-01, 7.6D-01, 6.4D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.074374 3 C s 35 4.996529 2 C s
14 4.652740 1 C s 43 -4.509433 2 C s
64 4.265497 3 C s 39 3.835592 2 C s
237 2.362632 10 C s 52 -2.247826 2 C dzz
47 -2.232797 2 C dxx 50 -2.222014 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824547D+00
MO Center= 8.8D-01, -4.0D-02, -5.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.116939 6 C s 132 4.538063 6 C s
233 -3.583688 10 C s 229 -3.248173 10 C s
68 2.655065 3 C s 150 -2.634783 6 C dxx
144 -2.526667 6 C dxx 149 -2.503800 6 C dzz
147 -2.474599 6 C dyy 155 -2.323874 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826435D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.305194 1 C s 6 6.337591 1 C s
43 -5.030878 2 C s 14 4.957770 1 C s
21 -3.098866 1 C dyy 23 -3.106437 1 C dzz
18 -3.060410 1 C dxx 27 -2.585826 1 C dyy
29 -2.491630 1 C dzz 24 -2.418308 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851274D+00
MO Center= 1.8D-01, -2.0D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.233221 6 C s 233 6.187887 10 C s
229 4.056084 10 C s 43 -3.484175 2 C s
132 3.180895 6 C s 14 2.968946 1 C s
198 -2.513805 8 N s 68 -2.249314 3 C s
244 -2.191000 10 C dyy 241 -2.150072 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970172D+00
MO Center= -9.3D-01, 3.9D-01, 6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.777641 2 C s 68 -6.499971 3 C s
233 -5.810744 10 C s 35 3.804765 2 C s
10 -3.208298 1 C s 64 -3.125285 3 C s
43 -2.578915 2 C s 52 -2.149673 2 C dzz
47 -2.108573 2 C dxx 50 -2.117384 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286993D+01
MO Center= 8.8D-01, 1.3D+00, -3.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.551775 4 N s 93 5.925159 4 N s
110 -3.200676 4 N dzz 111 -3.148677 4 N dxx
105 -3.131251 4 N dxx 108 -3.138948 4 N dyy
114 -3.108364 4 N dyy 116 -2.884421 4 N dzz
194 2.798025 8 N s 233 -2.415317 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289740D+01
MO Center= 9.0D-01, -7.6D-01, -5.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.794766 8 N s 190 5.924203 8 N s
207 -3.200460 8 N dzz 202 -3.141949 8 N dxx
211 -3.148323 8 N dyy 205 -3.129203 8 N dyy
208 -3.133729 8 N dxx 213 -2.904751 8 N dzz
68 -2.060582 3 C s 101 1.898888 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784562D+01
MO Center= 2.7D+00, 1.6D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.622485 7 O s 161 7.291306 7 O s
173 -3.231099 7 O dxx 176 -3.216298 7 O dyy
178 -3.228493 7 O dzz 182 -2.816797 7 O dyy
184 -2.782177 7 O dzz 179 -2.678057 7 O dxx
43 2.589316 2 C s 137 -2.266981 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789408D+01
MO Center= -8.0D-01, -2.0D+00, 2.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.207686 11 O s 258 7.178744 11 O s
273 -3.238214 11 O dyy 270 -3.221771 11 O dxx
275 -3.225707 11 O dzz 235 2.899952 10 C py
276 -2.867948 11 O dxx 281 -2.868099 11 O dzz
279 -2.755109 11 O dyy 39 -2.640075 2 C s
Vector 311 Occ=0.000000D+00 E= 3.547019D+01
MO Center= -9.2D-01, 5.5D-01, 6.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.850819 2 C s 14 6.764196 1 C s
68 5.384272 3 C s 39 4.936792 2 C s
35 4.689361 2 C s 136 3.854234 6 C s
64 3.549627 3 C s 237 3.495086 10 C s
233 3.416399 10 C s 31 -3.362699 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563631D+01
MO Center= -2.2D+00, 2.4D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.728106 1 C s 6 5.418167 1 C s
39 -4.951199 2 C s 2 -4.239429 1 C s
136 -3.996968 6 C s 14 3.006983 1 C s
27 -2.834851 1 C dyy 29 -2.640339 1 C dzz
21 -2.602569 1 C dyy 23 -2.615293 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598629D+01
MO Center= -4.7D-01, 1.8D-01, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.056572 10 C s 68 -4.787936 3 C s
229 3.762891 10 C s 43 -3.652302 2 C s
14 3.597595 1 C s 64 -3.522523 3 C s
136 3.212437 6 C s 225 -3.111781 10 C s
60 3.016118 3 C s 198 -2.624933 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600215D+01
MO Center= 6.9D-01, -4.9D-02, -4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.440549 6 C s 233 -4.305828 10 C s
132 3.989593 6 C s 43 -3.891241 2 C s
128 -3.678356 6 C s 150 -2.976339 6 C dxx
153 -2.902120 6 C dyy 155 -2.742762 6 C dzz
229 -2.573907 10 C s 225 2.387060 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638723D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.630022 2 C s 233 -6.605140 10 C s
68 -5.650153 3 C s 136 -4.986235 6 C s
35 3.701870 2 C s 31 -2.858268 2 C s
43 -2.730411 2 C s 64 -2.615405 3 C s
132 -2.536108 6 C s 14 2.260240 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151851D+01
MO Center= 8.9D-01, 5.2D-01, -4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.156828 4 N s 194 6.994713 8 N s
89 -3.536458 4 N s 93 3.271182 4 N s
136 -3.188415 6 C s 68 -3.127192 3 C s
111 -2.978739 4 N dxx 114 -2.913796 4 N dyy
186 -2.838816 8 N s 233 -2.835390 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198244D+01
MO Center= 8.9D-01, 2.1D-02, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.161710 8 N s 97 -5.240968 4 N s
186 -3.567763 8 N s 190 3.571653 8 N s
93 -3.174807 4 N s 89 2.867034 4 N s
101 2.834314 4 N s 208 -2.837911 8 N dxx
211 -2.792149 8 N dyy 198 -2.752754 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758779D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.791298 7 O s 161 5.005955 7 O s
157 -4.263128 7 O s 43 2.921273 2 C s
156 2.650604 7 O s 182 -2.602863 7 O dyy
184 -2.570860 7 O dzz 137 -2.523157 6 C px
179 -2.504527 7 O dxx 194 -2.380735 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781215D+01
MO Center= -8.2D-01, -2.0D+00, 2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.477827 11 O s 258 4.916292 11 O s
254 -4.280738 11 O s 235 3.245389 10 C py
39 -3.052767 2 C s 276 -2.680753 11 O dxx
281 -2.675131 11 O dzz 253 2.654602 11 O s
279 -2.594665 11 O dyy 40 -2.347916 2 C px
center of mass
--------------
x = 0.12124636 y = -0.05562300 z = -0.00625229
moments of inertia (a.u.)
------------------
600.609823282183 -150.655867797924 79.705706352776
-150.655867797924 1252.911105288128 3.151933664579
79.705706352776 3.151933664579 1832.082031475290
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.712324 -0.693357 -0.693357 0.674389
1 0 1 0 1.600206 0.896727 0.896727 -0.193248
1 0 0 1 0.061370 -0.018776 -0.018776 0.098922
2 2 0 0 -45.783943 -363.747447 -363.747447 681.710951
2 1 1 0 -4.228709 -36.403784 -36.403784 68.578860
2 1 0 1 0.373474 22.067665 22.067665 -43.761857
2 0 2 0 -36.773927 -179.842417 -179.842417 322.910908
2 0 1 1 0.273325 0.578937 0.578937 -0.884549
2 0 0 2 -39.163890 -23.748829 -23.748829 8.333768
Line search:
step= 1.00 grad=-7.2D-06 hess= 9.9D-07 energy= -454.294909 mode=downhill
new step= 3.63 predicted energy= -454.294916
--------
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 -2.70988735 0.22854957 0.18208964
2 C 6.0000 -1.21523233 0.26782795 0.08625430
3 C 6.0000 -0.49510473 1.40584257 0.05045791
4 N 7.0000 0.88032523 1.41832669 -0.03850448
5 H 1.0000 1.38970005 2.28774170 -0.07238999
6 C 6.0000 1.65539437 0.27346950 -0.10496746
7 O 8.0000 2.86627818 0.29550627 -0.19253620
8 N 7.0000 0.90471292 -0.88449929 -0.05970677
9 H 1.0000 1.42651458 -1.74616721 -0.11164574
10 C 6.0000 -0.49092302 -1.00334399 0.02391300
11 O 8.0000 -1.01043862 -2.10218044 0.03986130
12 H 1.0000 -3.12477416 1.23345188 0.24476634
13 H 1.0000 -3.02774352 -0.33491103 1.05966738
14 H 1.0000 -3.14254450 -0.27272650 -0.68434366
15 H 1.0000 -0.95825618 2.38221505 0.09048352
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.5846821778
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6998814494 -0.2511900439 0.0834204634
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.54418E-06
Largest S eigenvalue : 8.02622E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.54D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 7192.6
Time prior to 1st pass: 7192.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948805971 -8.94D+02 5.74D-05 1.25D-04 7274.5
d= 0,ls=0.0,diis 2 -454.2948960721 -1.55D-05 1.35D-05 1.21D-05 7356.4
d= 0,ls=0.0,diis 3 -454.2948938252 2.25D-06 9.71D-06 3.17D-05 7438.3
d= 0,ls=0.0,diis 4 -454.2948972999 -3.47D-06 1.99D-06 5.45D-07 7520.1
d= 0,ls=0.0,diis 5 -454.2948973525 -5.25D-08 7.21D-07 1.29D-07 7602.0
Total DFT energy = -454.294897352460
One electron energy = -1488.460143532603
Coulomb energy = 655.066326814130
Exchange-Corr. energy = -60.485762811755
Nuclear repulsion energy = 439.584682177767
Numeric. integr. density = 65.999950042256
Total iterative time = 409.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911776D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463300 7 O s
165 0.044114 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911543D+01
MO Center= -1.0D+00, -2.1D+00, 4.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463254 11 O s
262 0.047227 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439547D+01
MO Center= 8.8D-01, 1.4D+00, -3.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559201 4 N s 89 0.457126 4 N s
97 0.058505 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438073D+01
MO Center= 9.0D-01, -8.8D-01, -6.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559188 8 N s 186 0.457100 8 N s
194 0.066789 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033504D+01
MO Center= 1.7D+00, 2.7D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076060 6 C s 132 0.026760 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030170D+01
MO Center= -4.9D-01, -1.0D+00, 2.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565293 10 C s 225 0.452862 10 C s
233 0.063192 10 C s 229 0.029121 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025873D+01
MO Center= -5.0D-01, 1.4D+00, 5.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565196 3 C s 60 0.452716 3 C s
68 0.056854 3 C s 64 0.032835 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020979D+01
MO Center= -1.2D+00, 2.7D-01, 8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565165 2 C s 31 0.452630 2 C s
39 0.057037 2 C s 43 -0.051871 2 C s
14 0.047247 1 C s 35 0.033879 2 C s
44 0.025232 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018619D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565212 1 C s 2 0.452817 1 C s
10 0.057040 1 C s 6 0.037544 1 C s
14 0.035404 1 C s 43 -0.035227 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091285D+00
MO Center= 1.6D+00, 7.2D-02, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.328590 7 O s 132 0.245688 6 C s
165 0.217640 7 O s 190 0.198388 8 N s
93 0.186325 4 N s 258 0.134909 11 O s
157 -0.113477 7 O s 136 0.111439 6 C s
229 0.109345 10 C s 128 -0.106784 6 C s
Vector 11 Occ=2.000000D+00 E=-1.060175D+00
MO Center= -2.1D-01, -1.3D+00, -2.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.408130 11 O s 262 0.298068 11 O s
229 0.211113 10 C s 161 -0.189146 7 O s
165 -0.149594 7 O s 254 -0.141427 11 O s
233 0.105944 10 C s 225 -0.095954 10 C s
253 -0.091834 11 O s 260 0.091605 11 O py
Vector 12 Occ=2.000000D+00 E=-9.919359D-01
MO Center= 1.1D+00, 7.2D-01, -6.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.364764 4 N s 161 -0.282732 7 O s
165 -0.196994 7 O s 64 0.162289 3 C s
97 0.148500 4 N s 190 0.123863 8 N s
89 -0.122716 4 N s 133 -0.121792 6 C px
258 -0.121807 11 O s 129 -0.098035 6 C px
Vector 13 Occ=2.000000D+00 E=-9.404851D-01
MO Center= 7.3D-01, -3.6D-01, -4.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.419350 8 N s 93 -0.228770 4 N s
194 0.195134 8 N s 258 -0.175140 11 O s
186 -0.143454 8 N s 97 -0.125800 4 N s
262 -0.115451 11 O s 134 -0.095575 6 C py
185 -0.094070 8 N s 230 0.086776 10 C px
Vector 14 Occ=2.000000D+00 E=-8.303998D-01
MO Center= -9.4D-01, 4.7D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335491 2 C s 64 0.226592 3 C s
6 0.195476 1 C s 14 0.139670 1 C s
93 -0.139652 4 N s 39 0.137336 2 C s
43 -0.129160 2 C s 31 -0.127762 2 C s
229 0.105744 10 C s 30 -0.086093 2 C s
Vector 15 Occ=2.000000D+00 E=-7.275301D-01
MO Center= -1.0D+00, 6.0D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309983 1 C s 64 -0.263394 3 C s
132 0.162578 6 C s 94 0.140096 4 N px
10 0.119449 1 C s 2 -0.114395 1 C s
161 -0.101422 7 O s 68 -0.099208 3 C s
36 -0.094726 2 C px 90 0.094510 4 N px
Vector 16 Occ=2.000000D+00 E=-6.915764D-01
MO Center= -3.3D-01, 1.5D-01, 2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.210337 10 C s 6 0.201656 1 C s
35 -0.120337 2 C s 64 0.114564 3 C s
95 0.113290 4 N py 190 0.112156 8 N s
191 0.111628 8 N px 215 0.110587 9 H s
231 -0.099426 10 C py 132 -0.093842 6 C s
Vector 17 Occ=2.000000D+00 E=-6.755354D-01
MO Center= 5.9D-01, -4.4D-04, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234294 6 C s 229 -0.212537 10 C s
191 0.168435 8 N px 258 0.146374 11 O s
192 0.142942 8 N py 95 -0.134483 4 N py
64 0.129482 3 C s 262 0.126647 11 O s
118 -0.122460 5 H s 187 0.111566 8 N px
Vector 18 Occ=2.000000D+00 E=-5.840563D-01
MO Center= -1.0D-01, 6.6D-01, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.216565 4 N px 35 0.201276 2 C s
65 -0.184386 3 C px 90 0.146690 4 N px
6 -0.138429 1 C s 61 -0.129540 3 C px
118 0.125690 5 H s 191 0.104109 8 N px
215 0.100746 9 H s 98 0.100067 4 N px
Vector 19 Occ=2.000000D+00 E=-5.778307D-01
MO Center= -3.7D-02, 1.5D-01, 6.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.166160 6 C py 230 0.163716 10 C px
37 0.161399 2 C py 95 -0.161513 4 N py
191 -0.141236 8 N px 130 0.114589 6 C py
33 0.111001 2 C py 226 0.111243 10 C px
64 0.110538 3 C s 91 -0.110558 4 N py
Vector 20 Occ=2.000000D+00 E=-5.337085D-01
MO Center= 4.0D-01, 3.6D-01, -1.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215133 8 N py 215 -0.175377 9 H s
66 0.148636 3 C py 188 0.147542 8 N py
313 0.136764 15 H s 214 -0.128848 9 H s
95 0.126568 4 N py 65 -0.110999 3 C px
118 0.110248 5 H s 312 0.109193 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948091D-01
MO Center= 7.3D-01, 1.1D-01, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.197951 6 C pz 193 0.174256 8 N pz
96 0.173013 4 N pz 197 0.142307 8 N pz
100 0.140046 4 N pz 131 0.131440 6 C pz
232 0.127253 10 C pz 164 0.122864 7 O pz
189 0.114461 8 N pz 92 0.113644 4 N pz
Vector 22 Occ=2.000000D+00 E=-4.853886D-01
MO Center= -1.0D-01, 1.1D-01, 7.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.180002 11 O s 262 -0.180052 11 O s
66 0.172129 3 C py 260 0.166669 11 O py
229 0.147136 10 C s 313 0.139763 15 H s
62 0.126011 3 C py 165 -0.124070 7 O s
132 0.119913 6 C s 264 0.119820 11 O py
Vector 23 Occ=2.000000D+00 E=-4.545709D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299079 7 O px 165 0.291431 7 O s
161 0.227112 7 O s 158 0.214901 7 O px
133 -0.205576 6 C px 166 0.194983 7 O px
129 -0.140652 6 C px 14 0.137095 1 C s
132 -0.130738 6 C s 43 -0.116519 2 C s
Vector 24 Occ=2.000000D+00 E=-4.415025D-01
MO Center= -1.1D+00, -1.0D+00, 6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243326 11 O s 260 0.232843 11 O py
231 -0.180963 10 C py 258 -0.173426 11 O s
256 0.166895 11 O py 264 0.150045 11 O py
259 0.146323 11 O px 8 0.130542 1 C py
227 -0.122876 10 C py 255 0.104175 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386118D-01
MO Center= -1.4D+00, -5.4D-02, 7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218167 1 C pz 5 0.155842 1 C pz
303 -0.153668 14 H s 293 0.145063 13 H s
13 0.137357 1 C pz 135 -0.129785 6 C pz
38 0.117922 2 C pz 164 -0.116326 7 O pz
302 -0.108586 14 H s 232 0.104423 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.181278D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248999 1 C px 36 -0.239711 2 C px
3 0.171307 1 C px 32 -0.162557 2 C px
40 -0.139959 2 C px 11 0.138073 1 C px
35 0.109074 2 C s 94 -0.102621 4 N px
230 0.093588 10 C px 43 0.092561 2 C s
Vector 27 Occ=2.000000D+00 E=-4.104640D-01
MO Center= -7.4D-01, -6.1D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212309 11 O pz 232 0.200159 10 C pz
265 0.176622 11 O pz 96 -0.146805 4 N pz
9 -0.144018 1 C pz 257 0.144682 11 O pz
193 0.136685 8 N pz 228 0.134397 10 C pz
236 0.121433 10 C pz 100 -0.118609 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012318D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245603 1 C py 283 0.217897 12 H s
4 0.176579 1 C py 282 0.154539 12 H s
12 0.151568 1 C py 231 0.130832 10 C py
284 0.121932 12 H s 293 -0.109898 13 H s
37 -0.107703 2 C py 259 -0.105766 11 O px
Vector 29 Occ=2.000000D+00 E=-3.715561D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209191 4 N pz 164 -0.200898 7 O pz
67 0.194868 3 C pz 100 0.180370 4 N pz
168 -0.168599 7 O pz 71 0.139137 3 C pz
92 0.137590 4 N pz 160 -0.137085 7 O pz
63 0.129241 3 C pz 135 -0.118857 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.089927D-01
MO Center= 1.9D+00, -4.9D-02, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.360720 7 O py 167 0.323582 7 O py
159 0.250591 7 O py 151 0.149758 6 C dxy
259 -0.131585 11 O px 190 0.129101 8 N s
263 -0.117408 11 O px 260 0.105407 11 O py
255 -0.091834 11 O px 264 0.089998 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009667D-01
MO Center= 8.0D-01, -9.2D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304048 8 N pz 197 0.280596 8 N pz
261 -0.238965 11 O pz 164 -0.216304 7 O pz
265 -0.209222 11 O pz 189 0.200727 8 N pz
168 -0.188218 7 O pz 257 -0.163205 11 O pz
160 -0.147949 7 O pz 201 0.075235 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.808949D-01
MO Center= -2.0D-01, -1.4D+00, -4.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.326723 11 O px 263 0.305227 11 O px
255 0.227591 11 O px 163 0.183960 7 O py
167 0.172476 7 O py 260 -0.154217 11 O py
264 -0.143282 11 O py 191 0.127960 8 N px
159 0.127294 7 O py 256 -0.106666 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558935D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243313 2 C pz 96 -0.226880 4 N pz
100 -0.227986 4 N pz 42 0.208168 2 C pz
71 0.163571 3 C pz 34 0.160369 2 C pz
67 0.160425 3 C pz 164 0.159888 7 O pz
92 -0.150708 4 N pz 168 0.147104 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.697108D-02
MO Center= -5.0D-01, 2.3D-01, 3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.584861 2 C pz 75 -0.549995 3 C pz
71 -0.408454 3 C pz 236 0.280418 10 C pz
67 -0.264950 3 C pz 42 0.244137 2 C pz
104 0.222219 4 N pz 232 0.207302 10 C pz
17 -0.193917 1 C pz 265 -0.186192 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.479172D-02
MO Center= 8.2D-04, 2.9D+00, 2.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.419318 1 C s 315 -2.384404 15 H s
237 1.637701 10 C s 74 1.513961 3 C py
43 -1.391759 2 C s 120 -1.056636 5 H s
44 0.987479 2 C px 72 0.613126 3 C s
239 0.602137 10 C py 73 -0.548205 3 C px
Vector 36 Occ=0.000000D+00 E=-5.702258D-03
MO Center= 8.9D-01, 1.9D-02, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.623858 2 C pz 139 0.533784 6 C pz
135 0.333512 6 C pz 75 -0.322859 3 C pz
240 -0.317840 10 C pz 236 -0.304004 10 C pz
168 -0.250882 7 O pz 131 0.220108 6 C pz
172 -0.213988 7 O pz 42 0.209000 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.306001D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.717583 1 C s 43 -4.949849 2 C s
237 2.674186 10 C s 285 -1.592134 12 H s
305 -1.224178 14 H s 295 -1.213077 13 H s
120 1.154951 5 H s 72 -1.031983 3 C s
239 0.899154 10 C py 44 0.838924 2 C px
Vector 38 Occ=0.000000D+00 E= 4.527310D-03
MO Center= 5.9D-01, -7.3D-01, -5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.849683 2 C s 217 -1.644469 9 H s
315 1.641436 15 H s 101 1.481392 4 N s
14 -1.362645 1 C s 140 -1.359788 6 C s
44 -1.333565 2 C px 237 -1.106231 10 C s
285 1.101082 12 H s 238 0.848903 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562102D-02
MO Center= -3.2D-01, 3.4D-01, -5.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.872458 1 C s 43 -3.742388 2 C s
315 3.266056 15 H s 217 1.981364 9 H s
120 -1.892636 5 H s 72 -1.694382 3 C s
74 -1.618840 3 C py 305 -1.611543 14 H s
295 -1.374702 13 H s 198 1.182692 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830637D-02
MO Center= -1.6D+00, 2.5D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.987857 13 H s 305 -1.916712 14 H s
75 1.125591 3 C pz 46 -0.980656 2 C pz
240 0.547077 10 C pz 143 0.543167 6 C pz
43 0.433271 2 C s 104 -0.427540 4 N pz
201 -0.334278 8 N pz 315 -0.324302 15 H s
Vector 41 Occ=0.000000D+00 E= 3.738800D-02
MO Center= -1.2D+00, 7.6D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.063019 1 C s 43 -10.010348 2 C s
237 4.966874 10 C s 44 3.247460 2 C px
285 -3.103420 12 H s 315 3.112114 15 H s
15 2.493778 1 C px 45 2.210494 2 C py
72 -2.039384 3 C s 101 -2.049194 4 N s
Vector 42 Occ=0.000000D+00 E= 4.653502D-02
MO Center= -7.3D-01, 3.6D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.327032 1 C s 285 4.075189 12 H s
43 -3.858518 2 C s 237 3.115648 10 C s
315 -2.435336 15 H s 44 2.302275 2 C px
198 -1.851293 8 N s 15 1.763974 1 C px
295 -1.673818 13 H s 239 1.424802 10 C py
Vector 43 Occ=0.000000D+00 E= 5.321506D-02
MO Center= -1.2D+00, 1.8D-01, -1.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.220886 14 H s 295 3.127482 13 H s
17 -1.732723 1 C pz 46 1.740108 2 C pz
75 -1.311859 3 C pz 240 -1.004318 10 C pz
143 -0.982442 6 C pz 201 0.581478 8 N pz
104 0.401658 4 N pz 71 0.170438 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.810115D-02
MO Center= -4.5D-01, 2.9D-01, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.534296 1 C pz 295 -1.363675 13 H s
75 1.274130 3 C pz 305 1.073152 14 H s
143 -0.948106 6 C pz 240 -0.837491 10 C pz
46 -0.810809 2 C pz 315 -0.523597 15 H s
43 0.501857 2 C s 285 0.432642 12 H s
Vector 45 Occ=0.000000D+00 E= 7.212443D-02
MO Center= 5.0D-01, 2.9D-01, -8.1D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.760783 15 H s 43 -5.048024 2 C s
285 -4.111811 12 H s 74 -3.131242 3 C py
72 -3.074235 3 C s 101 2.773202 4 N s
141 2.717231 6 C px 14 2.099553 1 C s
198 1.537675 8 N s 44 1.503534 2 C px
Vector 46 Occ=0.000000D+00 E= 7.380347D-02
MO Center= -6.1D-01, 7.8D-01, 4.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.166996 2 C s 14 -18.303142 1 C s
237 -8.562988 10 C s 44 -8.438621 2 C px
72 6.033231 3 C s 15 -4.918735 1 C px
73 3.178397 3 C px 101 -3.103952 4 N s
45 -3.062143 2 C py 140 2.908431 6 C s
Vector 47 Occ=0.000000D+00 E= 8.226554D-02
MO Center= -1.1D+00, 9.4D-01, 9.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.668799 1 C s 43 -15.542963 2 C s
237 8.867098 10 C s 44 7.707069 2 C px
315 -7.587399 15 H s 74 7.150226 3 C py
15 5.491121 1 C px 239 5.212233 10 C py
140 -5.057362 6 C s 45 2.109480 2 C py
Vector 48 Occ=0.000000D+00 E= 9.317783D-02
MO Center= -5.7D-01, 1.8D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.939902 6 C s 315 -4.816522 15 H s
74 4.460010 3 C py 73 -3.010558 3 C px
120 -2.787197 5 H s 101 -2.390740 4 N s
72 2.235089 3 C s 238 -1.918469 10 C px
237 1.829875 10 C s 44 1.659628 2 C px
Vector 49 Occ=0.000000D+00 E= 9.825422D-02
MO Center= -7.7D-01, 2.7D-01, 3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.924485 1 C pz 46 -1.089161 2 C pz
294 -1.022790 13 H s 304 0.985399 14 H s
295 -0.963812 13 H s 305 0.768897 14 H s
236 -0.448389 10 C pz 139 -0.407822 6 C pz
13 0.381471 1 C pz 201 0.381300 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085086D-01
MO Center= 3.9D-02, -3.9D-01, -3.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.814967 8 N s 73 7.006194 3 C px
101 -7.002640 4 N s 43 5.571147 2 C s
14 -5.341297 1 C s 140 -5.228374 6 C s
237 -5.012321 10 C s 120 -4.125039 5 H s
45 4.071833 2 C py 217 3.139322 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127084D-01
MO Center= 7.5D-02, -5.2D-01, -9.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.894361 14 H s 295 -2.669431 13 H s
240 2.654901 10 C pz 143 -1.679241 6 C pz
17 1.653563 1 C pz 46 -1.532549 2 C pz
75 0.893689 3 C pz 14 -0.713527 1 C s
43 0.602548 2 C s 238 0.534864 10 C px
Vector 52 Occ=0.000000D+00 E= 1.140724D-01
MO Center= -1.9D+00, 2.0D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.009475 1 C s 43 -9.290220 2 C s
238 -6.289389 10 C px 285 -4.002390 12 H s
237 3.847047 10 C s 217 3.777515 9 H s
198 3.734309 8 N s 45 3.527948 2 C py
295 -2.663108 13 H s 305 -2.433227 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198292D-01
MO Center= 2.8D-01, 3.4D-01, 5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.258977 1 C s 140 -7.424631 6 C s
73 6.125364 3 C px 237 4.641983 10 C s
141 4.290208 6 C px 142 -4.235081 6 C py
74 3.375468 3 C py 72 2.806621 3 C s
315 -2.631885 15 H s 266 -2.169329 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223276D-01
MO Center= -1.1D+00, 5.7D-01, -5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.547980 1 C pz 295 -4.223043 13 H s
305 4.155229 14 H s 43 -1.911546 2 C s
46 -1.457338 2 C pz 143 1.174232 6 C pz
140 1.027018 6 C s 75 -0.890406 3 C pz
304 0.848508 14 H s 45 0.838381 2 C py
Vector 55 Occ=0.000000D+00 E= 1.266411D-01
MO Center= -3.3D-01, -4.0D-01, 5.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.475609 2 C s 14 -13.845204 1 C s
238 9.501138 10 C px 45 -9.183950 2 C py
44 -7.643413 2 C px 142 5.392127 6 C py
72 4.595498 3 C s 15 -4.305735 1 C px
285 -3.792315 12 H s 237 -3.226857 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335782D-01
MO Center= 1.3D-01, -1.6D-01, -2.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.424282 1 C s 140 -7.622796 6 C s
315 4.551319 15 H s 141 4.329452 6 C px
73 4.264566 3 C px 237 4.100090 10 C s
120 -3.568780 5 H s 238 3.393581 10 C px
16 -3.192655 1 C py 305 -2.996227 14 H s
Vector 57 Occ=0.000000D+00 E= 1.416861D-01
MO Center= 1.0D-01, 8.5D-01, 6.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.793496 2 C s 14 -10.908719 1 C s
315 -8.822433 15 H s 72 8.684139 3 C s
74 5.504611 3 C py 103 -5.341695 4 N py
217 -4.169837 9 H s 68 -3.903326 3 C s
142 -3.615885 6 C py 285 3.569825 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442221D-01
MO Center= -9.9D-01, -4.7D-02, 8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.746009 2 C pz 240 -3.567674 10 C pz
75 -3.224452 3 C pz 17 -2.490046 1 C pz
143 0.722429 6 C pz 44 0.642283 2 C px
42 -0.449534 2 C pz 43 -0.411113 2 C s
14 0.394175 1 C s 305 -0.376797 14 H s
Vector 59 Occ=0.000000D+00 E= 1.532839D-01
MO Center= -1.4D+00, 3.9D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.413302 2 C s 14 11.735438 1 C s
140 7.753878 6 C s 285 -6.670058 12 H s
16 4.781629 1 C py 73 4.626609 3 C px
72 -4.387329 3 C s 315 3.869641 15 H s
101 -3.071010 4 N s 237 2.858878 10 C s
Vector 60 Occ=0.000000D+00 E= 1.615415D-01
MO Center= -9.3D-01, 7.8D-01, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.007173 2 C s 285 -6.954726 12 H s
315 6.483150 15 H s 74 -6.355884 3 C py
14 -5.790651 1 C s 140 -5.468674 6 C s
15 -4.884891 1 C px 142 -4.102700 6 C py
101 3.869441 4 N s 102 3.552537 4 N px
Vector 61 Occ=0.000000D+00 E= 1.727492D-01
MO Center= -7.1D-01, -2.3D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.199177 2 C s 14 -20.757877 1 C s
44 -11.103973 2 C px 237 -10.075984 10 C s
239 -6.596638 10 C py 15 -5.738686 1 C px
140 5.561294 6 C s 142 -5.360880 6 C py
72 5.299866 3 C s 74 -4.085686 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738203D-01
MO Center= -1.4D+00, 1.1D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.522195 2 C s 14 -5.399268 1 C s
305 -5.328820 14 H s 295 4.862327 13 H s
17 -4.000232 1 C pz 44 -3.240503 2 C px
237 -2.754886 10 C s 104 -2.008524 4 N pz
46 1.981761 2 C pz 240 -1.860801 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.809049D-01
MO Center= -5.0D-01, -1.3D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.417282 1 C s 43 -11.501414 2 C s
238 8.670958 10 C px 45 7.180146 2 C py
198 -6.934184 8 N s 15 6.320640 1 C px
16 -5.830959 1 C py 237 5.253531 10 C s
285 5.093219 12 H s 142 -3.618414 6 C py
Vector 64 Occ=0.000000D+00 E= 1.961156D-01
MO Center= -5.2D-01, 3.8D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.219607 2 C s 14 38.547702 1 C s
44 21.436243 2 C px 237 19.826174 10 C s
15 8.548101 1 C px 45 6.952137 2 C py
238 -6.874783 10 C px 72 -6.513719 3 C s
239 6.352409 10 C py 101 -5.172180 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980864D-01
MO Center= 4.7D-01, 4.5D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.360183 4 N s 140 -7.681329 6 C s
198 6.907356 8 N s 136 -5.135102 6 C s
73 -4.648355 3 C px 74 4.610582 3 C py
14 -4.509916 1 C s 315 -4.240060 15 H s
43 3.333281 2 C s 39 3.171375 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999975D-01
MO Center= -1.2D+00, 1.0D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.703836 2 C s 14 5.602454 1 C s
44 3.296780 2 C px 237 3.030817 10 C s
294 -2.261227 13 H s 304 2.190807 14 H s
75 -2.016523 3 C pz 240 1.792839 10 C pz
104 1.596922 4 N pz 201 -1.560324 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055469D-01
MO Center= -1.4D+00, 1.8D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.739257 1 C s 43 -67.441463 2 C s
237 31.704238 10 C s 44 29.234394 2 C px
15 14.913953 1 C px 72 -14.079625 3 C s
45 13.283146 2 C py 140 -11.740676 6 C s
239 5.271467 10 C py 199 5.184952 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117672D-01
MO Center= -8.5D-03, 2.8D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.693695 6 C s 14 14.335199 1 C s
238 11.375550 10 C px 73 9.843217 3 C px
237 7.034307 10 C s 72 6.809823 3 C s
198 -6.127440 8 N s 15 5.977597 1 C px
74 5.895667 3 C py 102 5.692974 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127242D-01
MO Center= 8.6D-01, -1.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.288496 1 C s 201 -3.055545 8 N pz
43 -2.891845 2 C s 46 -2.665396 2 C pz
104 -2.393439 4 N pz 240 2.369008 10 C pz
143 2.037588 6 C pz 237 2.043344 10 C s
140 -1.839577 6 C s 75 1.813414 3 C pz
Vector 70 Occ=0.000000D+00 E= 2.344517D-01
MO Center= 2.8D-02, 7.7D-01, 4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.765085 1 C s 43 -20.252758 2 C s
140 -17.172234 6 C s 73 8.527874 3 C px
45 6.735873 2 C py 44 6.701547 2 C px
15 6.595779 1 C px 72 -6.175454 3 C s
198 6.084441 8 N s 315 5.981022 15 H s
Vector 71 Occ=0.000000D+00 E= 2.411149D-01
MO Center= 1.1D-01, 9.2D-02, 7.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.994169 4 N s 74 5.950272 3 C py
315 -5.339187 15 H s 73 -4.376625 3 C px
136 -4.049259 6 C s 14 -3.697739 1 C s
45 -3.183761 2 C py 238 -2.604348 10 C px
198 2.279205 8 N s 44 2.109233 2 C px
Vector 72 Occ=0.000000D+00 E= 2.436991D-01
MO Center= -4.9D-01, -1.2D-01, 4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.738945 1 C s 43 -21.411863 2 C s
73 8.690513 3 C px 45 7.768620 2 C py
44 7.630946 2 C px 237 7.184746 10 C s
140 -6.653878 6 C s 15 6.366555 1 C px
200 -6.367599 8 N py 238 -5.817572 10 C px
Vector 73 Occ=0.000000D+00 E= 2.608191D-01
MO Center= -9.3D-02, 3.6D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.482845 2 C s 14 -12.991854 1 C s
140 -8.731288 6 C s 238 6.913691 10 C px
237 -5.868475 10 C s 198 -5.776120 8 N s
74 -5.472706 3 C py 44 -4.846876 2 C px
285 4.294848 12 H s 72 3.896471 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630954D-01
MO Center= 1.5D+00, -3.9D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.219468 2 C pz 240 -1.982934 10 C pz
172 1.889482 7 O pz 143 -1.838379 6 C pz
43 -1.613844 2 C s 17 -1.544089 1 C pz
295 1.305820 13 H s 269 1.241113 11 O pz
44 1.188619 2 C px 305 -1.182148 14 H s
Vector 75 Occ=0.000000D+00 E= 2.715356D-01
MO Center= 7.1D-01, -2.3D-01, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.468103 2 C s 14 -14.917087 1 C s
44 -12.081778 2 C px 198 9.813719 8 N s
237 -9.278316 10 C s 238 6.910411 10 C px
45 -6.369679 2 C py 101 -6.313226 4 N s
140 -5.678274 6 C s 73 5.103889 3 C px
Vector 76 Occ=0.000000D+00 E= 2.866516D-01
MO Center= 8.6D-01, 7.0D-01, -4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.189498 4 N s 198 -9.952214 8 N s
238 6.926294 10 C px 74 -6.246178 3 C py
72 -6.081863 3 C s 73 -5.322950 3 C px
315 5.251341 15 H s 43 -4.474628 2 C s
103 3.702822 4 N py 102 -3.607917 4 N px
Vector 77 Occ=0.000000D+00 E= 2.982135D-01
MO Center= 5.0D-01, 8.5D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.136894 8 N s 74 -13.322749 3 C py
315 11.126958 15 H s 14 -9.755978 1 C s
103 8.819755 4 N py 237 -7.923359 10 C s
238 -6.021440 10 C px 45 4.869752 2 C py
119 -4.546899 5 H s 142 4.308804 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031252D-01
MO Center= -4.4D-01, -7.5D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.451248 1 C s 238 8.964670 10 C px
198 -6.415105 8 N s 74 5.703853 3 C py
216 5.416245 9 H s 200 5.090434 8 N py
15 4.679697 1 C px 237 4.578710 10 C s
199 -4.545411 8 N px 140 -4.282326 6 C s
Vector 79 Occ=0.000000D+00 E= 3.043366D-01
MO Center= -2.3D-01, -1.4D+00, 8.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.853090 3 C px 140 -9.703491 6 C s
14 8.977456 1 C s 101 -8.247467 4 N s
45 8.077340 2 C py 239 -6.264784 10 C py
233 -6.224958 10 C s 136 -5.640931 6 C s
200 5.300383 8 N py 141 5.249375 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176709D-01
MO Center= 4.4D-02, -7.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.639551 2 C px 43 -5.034393 2 C s
101 -4.918944 4 N s 140 -4.091552 6 C s
240 -3.969907 10 C pz 10 -3.807262 1 C s
14 3.490058 1 C s 103 -3.202990 4 N py
119 2.993520 5 H s 15 2.940437 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187123D-01
MO Center= -1.4D-01, -2.3D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.386475 2 C px 43 -7.927497 2 C s
101 -6.261341 4 N s 140 -5.305396 6 C s
14 5.179885 1 C s 10 -4.834903 1 C s
103 -4.636659 4 N py 119 4.266841 5 H s
15 3.908131 1 C px 237 3.532840 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283151D-01
MO Center= 1.6D-01, 1.4D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.266037 1 C s 43 -16.633683 2 C s
237 9.218665 10 C s 142 7.910879 6 C py
199 6.504821 8 N px 72 -5.493975 3 C s
102 -5.210130 4 N px 39 -4.336470 2 C s
10 3.847146 1 C s 103 -3.807380 4 N py
Vector 83 Occ=0.000000D+00 E= 3.413025D-01
MO Center= 1.2D+00, -8.9D-02, -7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.636222 1 C s 140 -25.906471 6 C s
43 -22.573113 2 C s 44 19.647464 2 C px
237 18.432056 10 C s 141 11.129228 6 C px
15 6.667283 1 C px 45 5.516127 2 C py
39 -4.453403 2 C s 199 4.205878 8 N px
Vector 84 Occ=0.000000D+00 E= 3.574442D-01
MO Center= 2.8D-01, -1.4D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.742402 2 C s 14 -15.183132 1 C s
238 12.193508 10 C px 72 7.844535 3 C s
140 -6.639034 6 C s 102 5.809350 4 N px
44 -5.709107 2 C px 200 5.606033 8 N py
169 -5.240033 7 O s 74 5.044217 3 C py
Vector 85 Occ=0.000000D+00 E= 3.644971D-01
MO Center= -4.5D-01, -4.3D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.973630 11 O s 74 7.805761 3 C py
200 -7.015093 8 N py 14 6.334125 1 C s
198 5.669782 8 N s 45 -5.599937 2 C py
103 -5.522089 4 N py 216 -5.286025 9 H s
142 4.939254 6 C py 237 4.834093 10 C s
Vector 86 Occ=0.000000D+00 E= 3.701605D-01
MO Center= 1.5D-01, -3.1D-01, 3.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.395649 2 C s 14 -14.914615 1 C s
103 -9.728157 4 N py 44 -9.316742 2 C px
200 -8.303001 8 N py 237 -7.798617 10 C s
45 -6.513514 2 C py 238 6.249172 10 C px
72 5.746749 3 C s 101 5.339126 4 N s
Vector 87 Occ=0.000000D+00 E= 3.959535D-01
MO Center= 2.6D-01, -2.2D-01, -2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.172618 2 C s 74 -6.972693 3 C py
169 -5.981961 7 O s 73 5.674941 3 C px
315 5.581304 15 H s 44 -5.356703 2 C px
239 -5.038657 10 C py 266 -4.586829 11 O s
198 3.852086 8 N s 39 -3.756322 2 C s
Vector 88 Occ=0.000000D+00 E= 4.206109D-01
MO Center= 2.8D-01, -4.2D-01, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.010122 2 C s 14 36.666619 1 C s
44 17.410716 2 C px 237 16.411804 10 C s
169 10.576215 7 O s 72 -9.493980 3 C s
15 8.042264 1 C px 140 -7.778448 6 C s
45 6.612212 2 C py 266 -5.882112 11 O s
Vector 89 Occ=0.000000D+00 E= 4.239019D-01
MO Center= -2.0D+00, 5.0D-01, 8.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.206559 2 C s 14 -5.366661 1 C s
17 -3.139551 1 C pz 44 -2.754046 2 C px
237 -2.409645 10 C s 305 -2.092796 14 H s
295 1.975606 13 H s 294 1.889441 13 H s
304 -1.869082 14 H s 72 1.734721 3 C s
Vector 90 Occ=0.000000D+00 E= 4.479801D-01
MO Center= -7.3D-01, 4.3D-01, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.551283 2 C s 14 -8.901382 1 C s
68 -8.817500 3 C s 233 8.798577 10 C s
72 6.487694 3 C s 101 6.442626 4 N s
198 -5.619471 8 N s 39 5.413916 2 C s
44 -5.042959 2 C px 103 -4.843038 4 N py
Vector 91 Occ=0.000000D+00 E= 4.537594D-01
MO Center= -1.1D+00, -1.8D-01, 8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.337244 1 C s 43 -47.398695 2 C s
237 23.285829 10 C s 44 20.503979 2 C px
140 -11.826450 6 C s 15 11.278924 1 C px
45 10.759482 2 C py 39 9.266450 2 C s
72 -7.909570 3 C s 68 -7.365566 3 C s
Vector 92 Occ=0.000000D+00 E= 4.615166D-01
MO Center= 5.5D-01, 2.0D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.856932 3 C s 199 7.829051 8 N px
233 7.089376 10 C s 10 -5.183035 1 C s
102 4.342971 4 N px 73 4.282537 3 C px
266 4.139892 11 O s 140 -3.886097 6 C s
119 -3.754612 5 H s 169 -3.661211 7 O s
Vector 93 Occ=0.000000D+00 E= 4.713580D-01
MO Center= -1.0D+00, 4.3D-01, 5.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.655458 2 C s 68 2.276481 3 C s
14 -2.117587 1 C s 17 -1.887946 1 C pz
136 -1.649157 6 C s 44 -1.464731 2 C px
295 1.427586 13 H s 198 1.417547 8 N s
305 -1.302197 14 H s 237 -1.204139 10 C s
Vector 94 Occ=0.000000D+00 E= 4.876849D-01
MO Center= -2.0D+00, 8.6D-03, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.909777 1 C s 43 -12.312369 2 C s
238 -6.787044 10 C px 136 -6.647758 6 C s
266 -5.774937 11 O s 237 5.184129 10 C s
233 4.962984 10 C s 16 4.634546 1 C py
44 4.474695 2 C px 285 -4.364303 12 H s
Vector 95 Occ=0.000000D+00 E= 5.077761D-01
MO Center= -6.8D-01, 2.4D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.565414 2 C s 39 6.120742 2 C s
140 -3.863490 6 C s 238 3.853281 10 C px
102 3.827036 4 N px 73 3.606913 3 C px
69 3.505613 3 C px 101 -3.124588 4 N s
44 -3.088739 2 C px 41 2.947718 2 C py
Vector 96 Occ=0.000000D+00 E= 5.185258D-01
MO Center= -1.7D+00, 1.0D-01, 6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.028612 2 C s 46 -3.174417 2 C pz
17 2.368178 1 C pz 13 -2.286105 1 C pz
14 -2.283633 1 C s 44 -2.085449 2 C px
295 -2.044463 13 H s 305 2.048308 14 H s
304 -1.849517 14 H s 240 1.570422 10 C pz
Vector 97 Occ=0.000000D+00 E= 5.237594D-01
MO Center= -9.7D-01, 1.2D+00, 2.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.776489 2 C s 14 -2.275987 1 C s
71 1.764369 3 C pz 304 1.446512 14 H s
294 -1.351101 13 H s 44 -1.222396 2 C px
75 -1.142883 3 C pz 237 -0.995023 10 C s
13 0.903450 1 C pz 136 -0.855956 6 C s
Vector 98 Occ=0.000000D+00 E= 5.299325D-01
MO Center= -4.5D-01, 1.5D-01, 8.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.408708 2 C s 14 -18.234130 1 C s
44 -11.412768 2 C px 136 -9.828207 6 C s
237 -8.711422 10 C s 45 -6.689503 2 C py
101 6.612543 4 N s 200 6.474662 8 N py
140 -6.311576 6 C s 198 6.268298 8 N s
Vector 99 Occ=0.000000D+00 E= 5.361826D-01
MO Center= -5.3D-01, 8.7D-01, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.505094 10 C s 73 -9.080967 3 C px
101 8.497249 4 N s 140 7.919719 6 C s
68 -7.426104 3 C s 198 -7.372710 8 N s
136 6.310268 6 C s 314 -4.894631 15 H s
103 4.654577 4 N py 45 -4.607825 2 C py
Vector 100 Occ=0.000000D+00 E= 5.572421D-01
MO Center= -2.1D+00, 8.0D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.978007 2 C s 14 -19.410167 1 C s
10 -19.085908 1 C s 237 -10.185835 10 C s
44 -8.446952 2 C px 101 -6.287572 4 N s
72 6.191291 3 C s 6 5.940073 1 C s
68 5.155733 3 C s 239 -4.903027 10 C py
Vector 101 Occ=0.000000D+00 E= 5.654805D-01
MO Center= -2.5D-01, -1.3D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.317965 2 C s 14 -11.218525 1 C s
101 -9.632972 4 N s 44 -9.165519 2 C px
198 -8.557638 8 N s 238 7.663195 10 C px
68 5.972973 3 C s 72 5.999152 3 C s
233 5.954938 10 C s 200 5.473507 8 N py
Vector 102 Occ=0.000000D+00 E= 5.735773D-01
MO Center= -8.4D-01, -3.8D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.365035 2 C s 13 2.146944 1 C pz
305 -2.049887 14 H s 295 1.965491 13 H s
294 -1.575596 13 H s 14 -1.351187 1 C s
236 1.343169 10 C pz 44 -1.220145 2 C px
101 -1.166775 4 N s 304 1.125484 14 H s
Vector 103 Occ=0.000000D+00 E= 5.841143D-01
MO Center= -4.4D-01, -6.5D-02, 1.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.682167 2 C s 13 -2.409181 1 C pz
14 -1.706196 1 C s 46 1.672696 2 C pz
304 -1.618239 14 H s 139 -1.567973 6 C pz
295 -1.337595 13 H s 294 1.266624 13 H s
44 -1.189991 2 C px 305 1.162174 14 H s
Vector 104 Occ=0.000000D+00 E= 5.915770D-01
MO Center= -1.3D+00, -1.3D-01, 9.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.111954 10 C s 198 -8.044930 8 N s
39 -6.898833 2 C s 12 3.369867 1 C py
136 3.320040 6 C s 238 2.864107 10 C px
229 -2.811182 10 C s 194 -2.628354 8 N s
140 2.370828 6 C s 284 -2.160133 12 H s
Vector 105 Occ=0.000000D+00 E= 6.000828D-01
MO Center= -7.7D-01, 1.7D+00, 7.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.043616 3 C s 74 10.706560 3 C py
101 -8.291314 4 N s 14 7.687758 1 C s
237 7.690471 10 C s 43 -7.100943 2 C s
140 7.132294 6 C s 314 -6.933556 15 H s
315 -6.426131 15 H s 136 5.252077 6 C s
Vector 106 Occ=0.000000D+00 E= 6.111400D-01
MO Center= 1.9D-01, 2.3D-01, -3.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.789354 2 C s 136 -1.532068 6 C s
236 1.496484 10 C pz 14 -1.391356 1 C s
139 1.140848 6 C pz 74 0.952309 3 C py
199 -0.928120 8 N px 101 0.921492 4 N s
102 0.784142 4 N px 237 -0.780447 10 C s
Vector 107 Occ=0.000000D+00 E= 6.140856D-01
MO Center= -4.8D-01, 1.0D-01, 6.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.736795 6 C s 14 15.543733 1 C s
43 -15.439667 2 C s 39 -9.719266 2 C s
198 -8.281466 8 N s 237 7.888063 10 C s
10 7.273317 1 C s 45 6.229463 2 C py
101 -5.880147 4 N s 44 5.328411 2 C px
Vector 108 Occ=0.000000D+00 E= 6.233787D-01
MO Center= -8.2D-01, 3.2D-01, 1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.159321 2 C s 46 -1.984884 2 C pz
14 -1.922212 1 C s 42 1.874668 2 C pz
236 -1.201195 10 C pz 237 -0.991656 10 C s
44 -0.946534 2 C px 17 0.909038 1 C pz
136 -0.834998 6 C s 103 -0.794200 4 N py
Vector 109 Occ=0.000000D+00 E= 6.325605D-01
MO Center= 8.4D-01, 5.0D-01, 1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.643650 2 C s 14 -13.779067 1 C s
136 -8.432476 6 C s 199 -8.295298 8 N px
102 7.699537 4 N px 237 -7.249247 10 C s
44 -7.212666 2 C px 142 -7.155873 6 C py
72 6.935967 3 C s 198 -5.971827 8 N s
Vector 110 Occ=0.000000D+00 E= 6.411413D-01
MO Center= 7.4D-01, 2.4D-01, -5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.396059 6 C s 10 -9.841290 1 C s
39 9.884920 2 C s 14 -8.305121 1 C s
140 7.743414 6 C s 169 -5.717906 7 O s
132 -5.609024 6 C s 238 -4.122112 10 C px
200 -3.541400 8 N py 304 3.414086 14 H s
Vector 111 Occ=0.000000D+00 E= 6.567545D-01
MO Center= 2.0D-01, 1.3D-01, -2.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 16.898717 10 C s 43 12.569903 2 C s
68 8.848515 3 C s 101 -8.023572 4 N s
238 6.989942 10 C px 72 4.878819 3 C s
198 -4.378425 8 N s 44 -4.303527 2 C px
229 -4.307869 10 C s 199 4.281847 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692454D-01
MO Center= -6.4D-01, -2.8D-01, 6.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.717359 2 C s 10 9.400553 1 C s
233 6.561232 10 C s 266 -6.570378 11 O s
74 5.957458 3 C py 40 4.658516 2 C px
45 -4.147652 2 C py 68 4.073706 3 C s
234 -3.830667 10 C px 315 -3.644631 15 H s
Vector 113 Occ=0.000000D+00 E= 6.839127D-01
MO Center= -4.9D-01, -9.9D-02, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.494222 10 C s 39 10.630832 2 C s
14 -6.961904 1 C s 200 6.683018 8 N py
44 6.309427 2 C px 103 6.109791 4 N py
119 -5.546830 5 H s 216 5.009151 9 H s
40 4.865202 2 C px 140 -4.835393 6 C s
Vector 114 Occ=0.000000D+00 E= 6.912737D-01
MO Center= 3.3D-01, 8.6D-01, -2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.417705 2 C px 68 -2.206809 3 C s
39 2.161531 2 C s 233 -1.759474 10 C s
304 1.718987 14 H s 42 -1.543759 2 C pz
14 -1.410088 1 C s 137 -1.307987 6 C px
13 1.240715 1 C pz 140 -1.214650 6 C s
Vector 115 Occ=0.000000D+00 E= 6.963849D-01
MO Center= -3.4D-01, 2.8D-01, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.371097 8 N py 216 7.925693 9 H s
68 7.246998 3 C s 103 6.734200 4 N py
238 6.616299 10 C px 119 -6.229339 5 H s
101 5.621716 4 N s 10 -5.472611 1 C s
233 -5.370484 10 C s 44 -5.339027 2 C px
Vector 116 Occ=0.000000D+00 E= 7.107118D-01
MO Center= 3.1D-01, -6.1D-01, -3.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.833933 2 C pz 201 1.717480 8 N pz
240 -1.542002 10 C pz 198 -1.111560 8 N s
139 -1.025844 6 C pz 17 -0.975056 1 C pz
13 0.950977 1 C pz 295 0.869403 13 H s
305 -0.782030 14 H s 143 -0.731647 6 C pz
Vector 117 Occ=0.000000D+00 E= 7.120145D-01
MO Center= 3.2D-01, -1.1D-01, -1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.671476 8 N s 39 7.966331 2 C s
140 -6.392991 6 C s 68 -5.544760 3 C s
41 5.365907 2 C py 101 -5.349496 4 N s
70 4.673106 3 C py 97 -4.667212 4 N s
10 -3.969193 1 C s 138 3.827669 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350479D-01
MO Center= 7.7D-01, 2.7D-01, -4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.703283 1 C s 43 -18.282852 2 C s
140 -13.692125 6 C s 237 12.781971 10 C s
44 11.260151 2 C px 198 -6.525192 8 N s
101 6.287169 4 N s 233 6.302724 10 C s
15 5.361566 1 C px 68 5.342492 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511617D-01
MO Center= 9.1D-02, -7.4D-02, 8.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.045000 2 C s 68 -12.701280 3 C s
43 12.191879 2 C s 198 -7.623308 8 N s
40 7.392571 2 C px 103 -7.381719 4 N py
97 6.857393 4 N s 235 -6.730432 10 C py
72 5.847599 3 C s 74 5.746745 3 C py
Vector 120 Occ=0.000000D+00 E= 7.711175D-01
MO Center= 3.8D-01, 7.3D-03, -4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.228675 2 C pz 201 1.137669 8 N pz
240 -1.106667 10 C pz 17 -1.054655 1 C pz
154 0.967382 6 C dyz 198 -0.949926 8 N s
236 -0.827222 10 C pz 295 0.814375 13 H s
305 -0.753444 14 H s 68 -0.727972 3 C s
Vector 121 Occ=0.000000D+00 E= 7.776682D-01
MO Center= 3.5D-01, 1.2D+00, -5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.085252 4 N pz 100 -1.154507 4 N pz
42 1.103364 2 C pz 75 -1.075134 3 C pz
71 -1.019864 3 C pz 143 -0.901651 6 C pz
101 -0.819982 4 N s 236 -0.751403 10 C pz
201 0.743222 8 N pz 13 -0.736843 1 C pz
Vector 122 Occ=0.000000D+00 E= 7.916986D-01
MO Center= 4.6D-01, 6.3D-01, 2.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.346015 8 N s 101 14.227153 4 N s
68 -9.770648 3 C s 103 -8.705682 4 N py
97 -8.100127 4 N s 233 5.853660 10 C s
45 -5.779865 2 C py 199 5.398432 8 N px
14 5.281500 1 C s 119 5.279937 5 H s
Vector 123 Occ=0.000000D+00 E= 8.104327D-01
MO Center= 1.0D-01, -2.3D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.743753 1 C s 43 -6.941871 2 C s
10 -4.208770 1 C s 101 -3.677791 4 N s
44 3.543478 2 C px 39 3.434673 2 C s
237 3.191724 10 C s 40 -2.665944 2 C px
97 2.528833 4 N s 233 -2.464445 10 C s
Vector 124 Occ=0.000000D+00 E= 8.122098D-01
MO Center= -1.7D-01, 3.8D-01, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.287413 1 C s 43 -15.118311 2 C s
39 9.429918 2 C s 10 -8.944283 1 C s
44 7.793841 2 C px 237 7.756910 10 C s
101 -7.160616 4 N s 97 5.993083 4 N s
233 -5.808477 10 C s 136 -5.282253 6 C s
Vector 125 Occ=0.000000D+00 E= 8.337273D-01
MO Center= -1.6D+00, 2.2D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.414480 10 C s 198 -1.073759 8 N s
101 1.061717 4 N s 97 -0.912345 4 N s
41 0.799534 2 C py 42 -0.759254 2 C pz
249 -0.745550 10 C dxz 84 -0.739455 3 C dxz
200 -0.732782 8 N py 194 0.639963 8 N s
Vector 126 Occ=0.000000D+00 E= 8.407963D-01
MO Center= -2.3D-01, 1.1D-01, 2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.215146 2 C s 233 -10.746724 10 C s
140 -6.208889 6 C s 14 6.112565 1 C s
10 -4.848511 1 C s 97 4.571446 4 N s
73 4.274062 3 C px 41 -3.846912 2 C py
169 -3.834733 7 O s 200 3.778503 8 N py
Vector 127 Occ=0.000000D+00 E= 8.582972D-01
MO Center= -3.0D-01, 5.9D-01, 1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.868634 1 C s 69 -6.876241 3 C px
39 -6.491411 2 C s 138 5.960669 6 C py
234 5.521376 10 C px 198 5.473035 8 N s
41 -4.942570 2 C py 98 -4.508728 4 N px
40 4.181141 2 C px 43 4.118345 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931058D-01
MO Center= -6.9D-01, 2.5D-01, 4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.912999 6 C dxz 100 -0.888474 4 N pz
14 0.869145 1 C s 43 -0.705751 2 C s
249 0.652393 10 C dxz 104 0.620986 4 N pz
84 0.610643 3 C dxz 291 0.533471 12 H pz
235 0.495620 10 C py 237 0.438182 10 C s
Vector 129 Occ=0.000000D+00 E= 9.025541D-01
MO Center= 1.0D-01, -1.1D-01, -2.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.824926 8 N s 10 8.562789 1 C s
97 7.841333 4 N s 266 6.029419 11 O s
262 5.613711 11 O s 235 5.535758 10 C py
233 -5.029404 10 C s 39 -4.470072 2 C s
138 -4.453230 6 C py 234 4.211168 10 C px
Vector 130 Occ=0.000000D+00 E= 9.172837D-01
MO Center= -4.0D-01, -9.2D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.303935 8 N s 14 5.910317 1 C s
138 4.536559 6 C py 43 -4.157561 2 C s
237 3.994816 10 C s 97 -3.701532 4 N s
233 -3.595727 10 C s 40 3.477262 2 C px
234 -3.422573 10 C px 199 3.113066 8 N px
Vector 131 Occ=0.000000D+00 E= 9.467962D-01
MO Center= 8.9D-02, -2.7D-01, -7.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.204662 1 C s 43 -12.911977 2 C s
194 12.383450 8 N s 39 -9.812563 2 C s
234 -8.810542 10 C px 136 -7.661305 6 C s
137 7.506104 6 C px 44 6.857555 2 C px
140 -6.877127 6 C s 10 6.716241 1 C s
Vector 132 Occ=0.000000D+00 E= 9.671706D-01
MO Center= -1.2D+00, 5.1D-01, 9.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.921925 2 C pz 71 -1.505218 3 C pz
86 1.301693 3 C dyz 100 1.099792 4 N pz
236 -0.822029 10 C pz 13 -0.811742 1 C pz
197 0.592149 8 N pz 293 0.570270 13 H s
303 -0.572227 14 H s 17 0.536848 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.925737D-01
MO Center= -8.9D-02, 2.4D-01, 4.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.006011 8 N pz 71 1.317441 3 C pz
154 1.307559 6 C dyz 100 -1.103900 4 N pz
13 0.931177 1 C pz 28 -0.900457 1 C dyz
249 -0.900036 10 C dxz 321 -0.798305 15 H pz
68 0.769308 3 C s 303 0.739667 14 H s
Vector 134 Occ=0.000000D+00 E= 9.989487D-01
MO Center= -5.9D-01, 7.0D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.901181 3 C s 97 -10.840436 4 N s
40 -9.403208 2 C px 39 -6.602889 2 C s
234 5.674944 10 C px 41 -5.243550 2 C py
43 4.985719 2 C s 70 -4.960584 3 C py
14 -4.127619 1 C s 169 -4.020411 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019099D+00
MO Center= -6.4D-01, 4.0D-01, 4.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.280090 10 C s 10 -8.156648 1 C s
97 -6.845679 4 N s 40 -6.677614 2 C px
136 6.563270 6 C s 69 6.327126 3 C px
41 6.205627 2 C py 68 5.736384 3 C s
235 4.331265 10 C py 102 3.339879 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046813D+00
MO Center= -6.7D-01, 1.2D-01, 5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 1.737743 10 C dyz 42 -1.347923 2 C pz
236 1.109725 10 C pz 28 1.037858 1 C dyz
57 0.844712 2 C dyz 100 0.795425 4 N pz
84 -0.754482 3 C dxz 152 0.749730 6 C dxz
26 0.717424 1 C dxz 293 0.657482 13 H s
Vector 137 Occ=0.000000D+00 E= 1.048501D+00
MO Center= -1.2D+00, -1.4D-01, 8.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.223720 2 C px 10 9.561122 1 C s
233 -8.276341 10 C s 194 6.737636 8 N s
68 -6.170609 3 C s 235 -5.218372 10 C py
39 4.352228 2 C s 70 4.330182 3 C py
43 -3.790369 2 C s 169 3.691264 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066583D+00
MO Center= 2.6D-01, -2.2D-01, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.772162 1 C pz 100 -1.447257 4 N pz
42 -1.204703 2 C pz 197 -1.103048 8 N pz
168 1.005582 7 O pz 265 0.976832 11 O pz
71 0.859232 3 C pz 139 0.840570 6 C pz
172 -0.834106 7 O pz 152 -0.822274 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094599D+00
MO Center= 3.7D-01, 3.7D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.461115 3 C s 40 -6.393762 2 C px
266 6.011167 11 O s 10 -5.681291 1 C s
70 -5.638245 3 C py 39 -5.456052 2 C s
169 -5.159880 7 O s 238 5.090907 10 C px
140 -4.873161 6 C s 235 4.781400 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105578D+00
MO Center= 3.7D-01, -6.2D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.243250 6 C s 39 -5.977940 2 C s
235 4.231488 10 C py 266 3.476942 11 O s
169 -3.052405 7 O s 141 2.664362 6 C px
140 -2.397537 6 C s 196 -2.357308 8 N py
239 2.217315 10 C py 264 2.135724 11 O py
Vector 141 Occ=0.000000D+00 E= 1.109748D+00
MO Center= -8.7D-01, 1.5D-01, 1.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.263411 1 C pz 293 -1.538998 13 H s
303 1.473230 14 H s 100 1.427595 4 N pz
28 -1.342796 1 C dyz 17 -1.060939 1 C pz
265 0.910804 11 O pz 240 0.888459 10 C pz
152 0.828084 6 C dxz 269 -0.809189 11 O pz
Vector 142 Occ=0.000000D+00 E= 1.117074D+00
MO Center= 6.5D-01, 2.5D-01, -6.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.595125 10 C s 39 -7.983486 2 C s
235 4.446114 10 C py 40 -4.141143 2 C px
41 4.125703 2 C py 43 -3.805218 2 C s
262 -3.261558 11 O s 10 -3.189276 1 C s
165 2.775344 7 O s 198 -2.658405 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123139D+00
MO Center= -2.2D-02, 6.1D-01, 1.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.570008 2 C s 13 -1.208169 1 C pz
68 -1.159350 3 C s 168 1.083466 7 O pz
70 1.036144 3 C py 84 -1.021389 3 C dxz
26 -0.967833 1 C dxz 86 0.948240 3 C dyz
100 0.946864 4 N pz 69 0.911245 3 C px
Vector 144 Occ=0.000000D+00 E= 1.135791D+00
MO Center= -3.4D-02, -2.0D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.361897 3 C s 43 6.412271 2 C s
41 -5.688486 2 C py 233 -5.509782 10 C s
39 -5.215753 2 C s 235 -5.102166 10 C py
70 -4.674117 3 C py 136 4.500336 6 C s
14 -4.123674 1 C s 99 3.978749 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140516D+00
MO Center= -1.7D-01, -1.0D+00, -7.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.388032 10 C s 136 9.176991 6 C s
194 -8.392243 8 N s 97 -8.054076 4 N s
266 -5.139901 11 O s 39 -4.928338 2 C s
137 -4.492741 6 C px 196 -3.652867 8 N py
43 3.512635 2 C s 41 3.463337 2 C py
Vector 146 Occ=0.000000D+00 E= 1.172331D+00
MO Center= 1.1D+00, 6.9D-02, -5.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.422670 7 O pz 240 -1.353516 10 C pz
197 1.280422 8 N pz 46 1.186091 2 C pz
139 -1.185173 6 C pz 43 1.018139 2 C s
13 1.005691 1 C pz 172 -0.978422 7 O pz
100 0.947465 4 N pz 143 0.904978 6 C pz
Vector 147 Occ=0.000000D+00 E= 1.180522D+00
MO Center= 1.1D+00, 5.3D-02, -9.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.231861 2 C s 43 5.142333 2 C s
41 5.061470 2 C py 233 -4.423548 10 C s
194 4.394008 8 N s 69 4.209018 3 C px
73 3.658438 3 C px 169 -3.618543 7 O s
142 -3.413899 6 C py 102 3.331807 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189836D+00
MO Center= -6.5D-01, 2.4D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.414849 1 C s 43 -18.802471 2 C s
136 -9.416502 6 C s 237 8.552231 10 C s
39 8.393551 2 C s 44 7.871200 2 C px
10 7.441973 1 C s 97 7.346961 4 N s
165 6.784986 7 O s 233 -6.349072 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190629D+00
MO Center= -9.9D-01, -1.0D+00, 8.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.607047 1 C s 43 -6.357660 2 C s
237 2.987275 10 C s 44 2.804473 2 C px
136 -2.736774 6 C s 39 2.699334 2 C s
233 -2.700603 10 C s 10 2.597489 1 C s
13 2.395767 1 C pz 97 2.306707 4 N s
Vector 150 Occ=0.000000D+00 E= 1.216179D+00
MO Center= -1.7D-01, 3.2D-01, 1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.187254 2 C s 14 20.618972 1 C s
136 11.212659 6 C s 237 10.270913 10 C s
44 9.366052 2 C px 97 -8.328435 4 N s
194 -7.286403 8 N s 233 7.055383 10 C s
10 5.733225 1 C s 41 5.368934 2 C py
Vector 151 Occ=0.000000D+00 E= 1.229756D+00
MO Center= -1.2D+00, -3.4D-01, 6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.004267 2 C s 233 13.981020 10 C s
14 -12.967500 1 C s 10 -9.231580 1 C s
44 -7.316113 2 C px 235 6.855769 10 C py
41 6.809667 2 C py 237 -6.782965 10 C s
40 -5.435923 2 C px 238 5.114185 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234155D+00
MO Center= -9.3D-01, 1.3D-01, 3.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.800024 2 C s 233 -3.638114 10 C s
43 2.923900 2 C s 14 -2.511100 1 C s
136 -2.021489 6 C s 68 -1.792487 3 C s
57 1.614129 2 C dyz 97 1.584366 4 N s
235 -1.421825 10 C py 86 1.325771 3 C dyz
Vector 153 Occ=0.000000D+00 E= 1.238891D+00
MO Center= -3.9D-01, 7.2D-02, 6.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.951711 2 C s 39 19.524772 2 C s
14 -17.109001 1 C s 233 -15.851404 10 C s
136 -13.006952 6 C s 97 9.462969 4 N s
44 -8.892141 2 C px 237 -8.775950 10 C s
68 -6.774463 3 C s 70 6.613585 3 C py
Vector 154 Occ=0.000000D+00 E= 1.255728D+00
MO Center= -6.9D-01, 2.0D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.045252 10 C s 39 9.649338 2 C s
43 -7.364603 2 C s 14 6.129249 1 C s
68 -5.845231 3 C s 41 -5.173499 2 C py
235 -4.439754 10 C py 44 4.058245 2 C px
97 -3.469898 4 N s 64 3.421507 3 C s
Vector 155 Occ=0.000000D+00 E= 1.276015D+00
MO Center= -6.2D-01, 7.1D-01, 7.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.238763 3 C s 39 -12.160562 2 C s
70 -10.497079 3 C py 194 -10.537378 8 N s
40 -9.862470 2 C px 41 -9.448754 2 C py
97 -9.131740 4 N s 101 -9.091806 4 N s
234 6.508502 10 C px 98 6.337157 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281164D+00
MO Center= -6.8D-01, -1.2D-01, 5.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.467637 2 C s 43 6.703956 2 C s
136 -6.645024 6 C s 262 -6.178980 11 O s
233 6.035387 10 C s 69 5.800745 3 C px
140 -5.686770 6 C s 238 5.695112 10 C px
98 5.625298 4 N px 97 -5.550297 4 N s
Vector 157 Occ=0.000000D+00 E= 1.303098D+00
MO Center= -1.0D+00, -5.3D-02, 6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.159220 1 C pz 55 1.606125 2 C dxz
57 -1.306302 2 C dyz 68 -1.226378 3 C s
304 1.168752 14 H s 97 1.146760 4 N s
194 1.095535 8 N s 294 -1.035771 13 H s
234 -0.988852 10 C px 251 -0.806108 10 C dyz
Vector 158 Occ=0.000000D+00 E= 1.313643D+00
MO Center= -7.2D-01, -2.2D-01, 5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.963762 2 C s 136 -10.248533 6 C s
233 9.293305 10 C s 194 7.400872 8 N s
68 -5.619485 3 C s 196 5.102382 8 N py
235 -4.935532 10 C py 262 -4.480288 11 O s
43 3.947870 2 C s 70 3.795846 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340848D+00
MO Center= -5.7D-01, 3.9D-01, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.586352 10 C s 43 10.969386 2 C s
68 -8.364150 3 C s 41 7.453318 2 C py
136 -5.884215 6 C s 165 5.342607 7 O s
14 -5.258323 1 C s 103 -4.705133 4 N py
69 4.429716 3 C px 44 -4.335245 2 C px
Vector 160 Occ=0.000000D+00 E= 1.351365D+00
MO Center= 1.2D-01, 1.3D-01, -1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.047528 2 C s 138 -5.457127 6 C py
69 4.745845 3 C px 99 -4.678343 4 N py
41 4.571628 2 C py 137 4.460253 6 C px
233 -4.450833 10 C s 199 -4.359980 8 N px
98 4.126690 4 N px 10 -3.842679 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373298D+00
MO Center= -2.6D-01, -5.1D-02, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.272368 1 C dyz 39 1.615902 2 C s
212 -1.234766 8 N dyz 26 -1.226995 1 C dxz
46 -1.016821 2 C pz 17 0.943164 1 C pz
210 -0.876110 8 N dxz 291 -0.806314 12 H pz
293 0.809852 13 H s 305 0.745753 14 H s
Vector 162 Occ=0.000000D+00 E= 1.379480D+00
MO Center= -2.9D-01, 5.8D-01, 1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.716209 6 C s 43 -9.118185 2 C s
262 7.863783 11 O s 235 6.633078 10 C py
233 6.527878 10 C s 14 4.890923 1 C s
68 -4.904498 3 C s 165 -4.526619 7 O s
40 -4.129457 2 C px 39 3.948513 2 C s
Vector 163 Occ=0.000000D+00 E= 1.396584D+00
MO Center= 4.2D-01, 9.7D-01, -6.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.252999 3 C s 233 -9.243217 10 C s
119 -6.115434 5 H s 102 5.475409 4 N px
195 -5.422399 8 N px 234 -4.193634 10 C px
199 -3.713362 8 N px 103 3.349380 4 N py
138 -3.321648 6 C py 64 -3.297401 3 C s
Vector 164 Occ=0.000000D+00 E= 1.412182D+00
MO Center= -3.6D-01, -3.3D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.706087 6 C s 68 -7.486626 3 C s
39 7.336241 2 C s 43 -6.208710 2 C s
137 -5.292457 6 C px 262 -5.095044 11 O s
235 -4.756863 10 C py 216 -4.632936 9 H s
69 -3.925210 3 C px 165 3.893801 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426199D+00
MO Center= -1.8D+00, -7.0D-02, 6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.543034 1 C pz 28 -2.539724 1 C dyz
293 -2.527293 13 H s 303 2.525277 14 H s
304 1.808856 14 H s 9 1.719278 1 C pz
294 -1.566202 13 H s 301 1.421734 13 H pz
311 1.379322 14 H pz 137 1.254765 6 C px
Vector 166 Occ=0.000000D+00 E= 1.447048D+00
MO Center= -5.5D-01, -1.5D-02, 3.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.256185 2 C s 233 4.612578 10 C s
216 -4.577765 9 H s 14 -4.169686 1 C s
45 -3.775119 2 C py 198 3.709851 8 N s
195 3.658700 8 N px 136 -3.583160 6 C s
68 3.534726 3 C s 39 -3.449849 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455127D+00
MO Center= -2.4D-01, 2.4D-01, 3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.138394 2 C px 136 11.490608 6 C s
39 8.969146 2 C s 97 8.847606 4 N s
235 -7.531598 10 C py 70 7.237537 3 C py
68 -7.023771 3 C s 194 6.434849 8 N s
233 6.236000 10 C s 266 -6.190698 11 O s
Vector 168 Occ=0.000000D+00 E= 1.468490D+00
MO Center= -7.8D-01, 1.1D-02, 4.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.946188 3 C s 136 8.537178 6 C s
101 -8.000040 4 N s 39 -6.585252 2 C s
10 5.428644 1 C s 97 -5.428957 4 N s
233 4.585420 10 C s 195 -3.895373 8 N px
41 -3.803625 2 C py 64 -3.626457 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480853D+00
MO Center= -2.6D-01, 3.1D-01, 2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.977142 2 C dyz 26 1.884128 1 C dxz
28 -1.800410 1 C dyz 84 1.665697 3 C dxz
86 1.429567 3 C dyz 55 1.384169 2 C dxz
43 -1.357900 2 C s 14 1.216579 1 C s
113 1.217216 4 N dxz 10 1.010103 1 C s
Vector 170 Occ=0.000000D+00 E= 1.485815D+00
MO Center= -6.8D-01, 8.3D-01, 1.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.870141 1 C s 43 -7.688535 2 C s
10 6.922611 1 C s 39 6.778187 2 C s
136 -6.531505 6 C s 74 5.956751 3 C py
68 -5.817945 3 C s 103 -5.693296 4 N py
70 5.178343 3 C py 119 4.813871 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492453D+00
MO Center= -1.9D-01, 3.1D-02, 7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.477805 1 C s 28 -2.143557 1 C dyz
303 2.101983 14 H s 68 1.925641 3 C s
293 -1.833105 13 H s 39 -1.727789 2 C s
233 1.601358 10 C s 13 1.550648 1 C pz
14 1.456627 1 C s 26 -1.411965 1 C dxz
Vector 172 Occ=0.000000D+00 E= 1.510830D+00
MO Center= -1.2D+00, 2.2D-01, 7.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.443813 2 C s 68 -13.689656 3 C s
233 -13.709827 10 C s 10 -12.789955 1 C s
195 -5.712660 8 N px 40 5.244172 2 C px
198 4.646326 8 N s 6 4.425332 1 C s
29 4.152168 1 C dzz 70 3.967011 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519162D+00
MO Center= 1.9D-01, 2.0D-01, -8.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.284497 8 N s 233 -4.156428 10 C s
194 3.364832 8 N s 97 -2.897246 4 N s
39 -2.402034 2 C s 101 -2.314862 4 N s
14 -2.200290 1 C s 26 -2.110708 1 C dxz
234 -2.107780 10 C px 237 -1.935516 10 C s
Vector 174 Occ=0.000000D+00 E= 1.523632D+00
MO Center= 1.3D-01, -2.5D-01, -5.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.679557 2 C s 68 -11.486301 3 C s
198 -10.525790 8 N s 97 8.232497 4 N s
101 7.325374 4 N s 194 -6.430173 8 N s
40 6.197648 2 C px 138 -5.727194 6 C py
70 5.222429 3 C py 14 4.396679 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533395D+00
MO Center= 6.4D-01, 3.5D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.774782 6 C s 137 -12.250002 6 C px
165 11.136923 7 O s 97 -9.942463 4 N s
101 -8.523296 4 N s 194 -8.411016 8 N s
68 7.689139 3 C s 195 6.686322 8 N px
99 6.441382 4 N py 132 -5.819741 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565672D+00
MO Center= -1.8D-01, 4.1D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.337515 4 N px 41 8.293760 2 C py
233 8.049669 10 C s 69 7.870134 3 C px
235 5.976783 10 C py 138 -5.439620 6 C py
14 -4.685826 1 C s 140 4.308222 6 C s
40 -3.857770 2 C px 99 -3.874552 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591454D+00
MO Center= -1.1D+00, 6.6D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.293838 8 N s 98 -6.140045 4 N px
234 -6.041193 10 C px 41 5.390806 2 C py
40 4.521765 2 C px 140 -4.429764 6 C s
195 -4.159103 8 N px 165 -3.949531 7 O s
262 -3.901927 11 O s 64 -3.822995 3 C s
Vector 178 Occ=0.000000D+00 E= 1.618460D+00
MO Center= -1.2D+00, 1.7D-01, 9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.403260 10 C s 40 -5.447338 2 C px
10 -5.365242 1 C s 235 5.272328 10 C py
39 -5.238316 2 C s 14 5.007096 1 C s
68 4.431872 3 C s 262 4.362754 11 O s
27 3.197080 1 C dyy 119 3.126546 5 H s
Vector 179 Occ=0.000000D+00 E= 1.619558D+00
MO Center= -4.2D-01, 4.8D-01, 2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.644147 2 C s 233 -3.214397 10 C s
26 -2.779518 1 C dxz 55 -2.710410 2 C dxz
68 -2.644451 3 C s 235 -2.407257 10 C py
40 2.287410 2 C px 262 -1.964199 11 O s
86 -1.895232 3 C dyz 84 1.314269 3 C dxz
Vector 180 Occ=0.000000D+00 E= 1.637294D+00
MO Center= -1.1D+00, -2.6D-01, 5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.721936 2 C s 233 -16.693475 10 C s
68 -15.855550 3 C s 235 -13.173986 10 C py
40 12.828590 2 C px 262 -11.805137 11 O s
194 10.784743 8 N s 198 8.128470 8 N s
234 -7.415973 10 C px 196 6.620057 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675419D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.379502 1 C s 43 -12.419890 2 C s
237 7.487483 10 C s 99 6.498229 4 N py
140 -6.051924 6 C s 137 -5.953137 6 C px
44 4.853781 2 C px 196 -4.083297 8 N py
136 4.049660 6 C s 6 3.747228 1 C s
Vector 182 Occ=0.000000D+00 E= 1.738967D+00
MO Center= 1.1D+00, 3.6D-01, -7.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.279771 6 C s 194 -7.189133 8 N s
137 -6.713548 6 C px 97 -6.447810 4 N s
68 6.022362 3 C s 99 5.521791 4 N py
140 4.956659 6 C s 196 -4.547215 8 N py
198 -4.182619 8 N s 14 -4.147499 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775617D+00
MO Center= 5.1D-01, -7.4D-01, -3.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.701752 2 C s 249 1.326754 10 C dxz
154 -1.289782 6 C dyz 278 -1.173158 11 O dxz
183 1.103113 7 O dyz 57 -1.053726 2 C dyz
10 -0.858891 1 C s 251 -0.849725 10 C dyz
197 -0.834813 8 N pz 115 -0.700017 4 N dyz
Vector 184 Occ=0.000000D+00 E= 1.782986D+00
MO Center= -3.9D-01, -8.0D-01, 1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.319664 1 C s 233 -5.647016 10 C s
39 -4.921052 2 C s 195 -4.779768 8 N px
137 4.447428 6 C px 41 -4.082912 2 C py
196 3.646249 8 N py 215 3.598517 9 H s
136 -3.575527 6 C s 194 3.423640 8 N s
Vector 185 Occ=0.000000D+00 E= 1.787007D+00
MO Center= 2.4D-01, -1.2D-01, -2.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.477866 2 C s 233 -7.880306 10 C s
196 6.526698 8 N py 235 -5.788220 10 C py
98 4.844728 4 N px 215 4.280941 9 H s
64 4.204605 3 C s 85 3.677449 3 C dyy
216 3.669205 9 H s 10 -3.444392 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835300D+00
MO Center= 3.7D-01, -9.7D-02, -2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.640619 10 C px 195 5.838255 8 N px
41 -5.806772 2 C py 138 5.751457 6 C py
14 -5.706244 1 C s 43 5.729022 2 C s
196 4.750663 8 N py 233 -3.921718 10 C s
235 -3.895673 10 C py 69 -3.810224 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851625D+00
MO Center= 3.6D-01, -3.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.252184 8 N s 97 -5.590020 4 N s
43 -3.857747 2 C s 14 3.242328 1 C s
233 -3.128105 10 C s 41 -2.657473 2 C py
216 -2.366809 9 H s 200 -2.156815 8 N py
190 -2.111130 8 N s 213 -2.064379 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.927434D+00
MO Center= -6.9D-01, 7.1D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.753549 1 C s 194 6.663355 8 N s
97 -4.894344 4 N s 41 4.738701 2 C py
14 4.489074 1 C s 56 3.881252 2 C dyy
82 -3.734034 3 C dxx 69 3.610770 3 C px
43 -3.245684 2 C s 6 -3.129351 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985850D+00
MO Center= 7.8D-01, -2.5D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.148431 6 C dyz 249 1.936460 10 C dxz
57 -1.738877 2 C dyz 210 1.679187 8 N dxz
113 -1.415431 4 N dxz 84 -1.318968 3 C dxz
183 -1.085300 7 O dyz 212 0.883788 8 N dyz
278 -0.707594 11 O dxz 86 -0.698726 3 C dyz
Vector 190 Occ=0.000000D+00 E= 2.010798D+00
MO Center= 8.0D-01, 5.9D-01, -4.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.060152 4 N s 194 9.885584 8 N s
68 -7.786578 3 C s 39 7.149836 2 C s
233 -7.181959 10 C s 136 -5.401087 6 C s
14 4.944999 1 C s 137 4.716838 6 C px
101 -4.181683 4 N s 93 -3.984016 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038543D+00
MO Center= 3.1D-01, 4.3D-01, -1.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.784538 8 N s 14 9.505916 1 C s
43 -8.902615 2 C s 97 -6.797725 4 N s
198 -4.912571 8 N s 237 4.580160 10 C s
85 3.364306 3 C dyy 44 3.280567 2 C px
41 -3.065623 2 C py 138 2.859112 6 C py
Vector 192 Occ=0.000000D+00 E= 2.068403D+00
MO Center= 1.7D-01, -8.2D-02, -3.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.033036 8 N s 97 15.946837 4 N s
68 -13.612005 3 C s 136 -9.833300 6 C s
40 9.723378 2 C px 39 9.623142 2 C s
137 7.242759 6 C px 233 -6.548559 10 C s
70 6.276204 3 C py 235 -5.941174 10 C py
Vector 193 Occ=0.000000D+00 E= 2.087640D+00
MO Center= 1.6D+00, -6.2D-02, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.324614 8 N s 97 3.092538 4 N s
68 -2.882718 3 C s 152 2.383583 6 C dxz
136 -2.056688 6 C s 40 2.034850 2 C px
39 2.005513 2 C s 181 1.909979 7 O dxz
137 1.474701 6 C px 233 -1.404011 10 C s
Vector 194 Occ=0.000000D+00 E= 2.126170D+00
MO Center= -2.4D-01, -1.1D+00, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.603915 10 C dyz 194 -2.298437 8 N s
97 -1.891390 4 N s 68 1.820525 3 C s
280 1.776753 11 O dyz 55 -1.563144 2 C dxz
152 -1.391762 6 C dxz 26 -1.348251 1 C dxz
136 1.261957 6 C s 39 -1.255642 2 C s
Vector 195 Occ=0.000000D+00 E= 2.132815D+00
MO Center= 1.8D-01, 8.6D-01, 2.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.051335 4 N s 198 -6.673984 8 N s
97 -6.203912 4 N s 233 6.055627 10 C s
68 -5.894907 3 C s 83 -5.406499 3 C dxy
313 -4.588147 15 H s 112 -3.671489 4 N dxy
118 3.676065 5 H s 85 3.280572 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285633D+00
MO Center= 9.4D-01, 1.3D-01, -5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.647481 2 C s 118 5.419814 5 H s
136 -5.371203 6 C s 215 5.301944 9 H s
137 4.259243 6 C px 194 4.078834 8 N s
14 -4.030325 1 C s 211 -4.004723 8 N dyy
101 3.962356 4 N s 150 3.819996 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.327975D+00
MO Center= -5.3D-02, -5.6D-01, 2.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.335018 9 H s 248 6.016511 10 C dxy
209 4.181921 8 N dxy 137 4.050869 6 C px
53 -3.723567 2 C dxx 165 -3.616508 7 O s
195 -3.542730 8 N px 56 3.224591 2 C dyy
198 2.795585 8 N s 250 2.600305 10 C dyy
Vector 198 Occ=0.000000D+00 E= 2.355264D+00
MO Center= 6.3D-01, -9.3D-03, -3.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.798429 8 N s 233 -5.099088 10 C s
118 -4.712813 5 H s 190 -4.435728 8 N s
208 -3.896004 8 N dxx 313 3.668812 15 H s
211 -3.601081 8 N dyy 40 3.203838 2 C px
215 3.150769 9 H s 83 3.054577 3 C dxy
Vector 199 Occ=0.000000D+00 E= 2.407645D+00
MO Center= 4.8D-01, 3.7D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.017648 3 C s 118 3.752891 5 H s
111 -3.654208 4 N dxx 85 3.482522 3 C dyy
68 -3.358967 3 C s 39 3.120997 2 C s
153 2.942391 6 C dyy 93 -2.893875 4 N s
114 -2.827862 4 N dyy 97 2.774739 4 N s
Vector 200 Occ=0.000000D+00 E= 2.552345D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.340844 13 H s 303 -2.303074 14 H s
13 -1.486976 1 C pz 17 1.208012 1 C pz
292 -0.941372 13 H s 302 0.933950 14 H s
305 0.926602 14 H s 295 -0.910531 13 H s
9 -0.694851 1 C pz 67 0.613488 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597934D+00
MO Center= 5.4D-01, -5.6D-01, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.911450 2 C s 165 5.724695 7 O s
43 -4.887416 2 C s 14 4.640549 1 C s
262 -3.998610 11 O s 68 -3.232252 3 C s
250 3.154071 10 C dyy 166 -2.983408 7 O px
151 2.965759 6 C dxy 194 2.930989 8 N s
Vector 202 Occ=0.000000D+00 E= 2.615109D+00
MO Center= 2.8D-01, -7.8D-01, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.342687 11 O s 264 3.726646 11 O py
235 3.530558 10 C py 151 -3.096205 6 C dxy
43 -2.657562 2 C s 248 -2.544632 10 C dxy
247 -2.495267 10 C dxx 229 -2.386037 10 C s
165 2.301926 7 O s 101 2.245540 4 N s
Vector 203 Occ=0.000000D+00 E= 2.638545D+00
MO Center= 6.9D-01, -4.5D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.317840 11 O s 165 -6.245176 7 O s
235 6.036015 10 C py 194 -4.123042 8 N s
137 3.885176 6 C px 40 -3.497159 2 C px
264 3.367394 11 O py 39 -3.293722 2 C s
43 -3.253151 2 C s 151 3.008842 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715233D+00
MO Center= 1.2D+00, -3.9D-01, -6.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.523433 7 O s 14 -7.689831 1 C s
43 6.192761 2 C s 262 4.977391 11 O s
166 -4.584609 7 O px 132 -4.493507 6 C s
137 -4.454602 6 C px 194 -4.072053 8 N s
237 -3.585830 10 C s 44 -3.539935 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733809D+00
MO Center= -2.3D-01, 9.3D-02, 8.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.401613 7 O s 46 -1.190205 2 C pz
38 -1.022627 2 C pz 194 -0.908639 8 N s
26 0.901446 1 C dxz 262 0.889545 11 O s
135 -0.852549 6 C pz 293 0.848627 13 H s
232 -0.804616 10 C pz 34 0.788482 2 C pz
Vector 206 Occ=0.000000D+00 E= 2.778095D+00
MO Center= -2.3D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.641488 11 O s 194 4.475227 8 N s
283 -4.296207 12 H s 39 -3.654218 2 C s
165 -3.407181 7 O s 97 3.318745 4 N s
12 2.811530 1 C py 137 2.784976 6 C px
233 -2.754991 10 C s 238 2.671209 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832256D+00
MO Center= 1.8D-01, 7.3D-01, -1.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.280856 6 C pz 293 -1.235967 13 H s
303 1.191467 14 H s 67 1.173847 3 C pz
13 0.938116 1 C pz 131 0.842291 6 C pz
63 -0.829451 3 C pz 139 0.610274 6 C pz
181 -0.561830 7 O dxz 113 0.524195 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909723D+00
MO Center= -4.9D-01, -5.5D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592065 10 C pz 303 -1.292177 14 H s
293 1.284058 13 H s 13 -1.150206 1 C pz
228 -1.034628 10 C pz 236 -0.814764 10 C pz
135 -0.800300 6 C pz 42 0.674352 2 C pz
57 0.621430 2 C dyz 280 -0.594603 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948062D+00
MO Center= -4.4D-01, 5.2D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.441517 2 C pz 86 0.953507 3 C dyz
34 -0.936759 2 C pz 67 -0.877394 3 C pz
135 -0.818313 6 C pz 63 0.586489 3 C pz
139 0.579686 6 C pz 251 -0.574365 10 C dyz
42 -0.537667 2 C pz 131 0.524664 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.964778D+00
MO Center= -7.6D-01, 6.1D-01, 5.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.516369 1 C s 43 -4.540757 2 C s
313 -3.794685 15 H s 140 -3.539120 6 C s
97 3.110980 4 N s 198 -2.868535 8 N s
70 2.851857 3 C py 165 -2.855997 7 O s
266 2.853580 11 O s 136 -2.772264 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033210D+00
MO Center= 3.0D-01, 7.2D-02, -1.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.845040 8 N s 215 -3.702064 9 H s
118 3.578249 5 H s 196 -3.061512 8 N py
68 2.766247 3 C s 99 -2.530062 4 N py
266 2.443005 11 O s 101 2.397604 4 N s
97 -2.261250 4 N s 283 2.243817 12 H s
Vector 212 Occ=0.000000D+00 E= 3.073247D+00
MO Center= -1.4D-01, 7.9D-01, 2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.141808 2 C s 68 -8.863809 3 C s
70 5.367410 3 C py 40 5.166950 2 C px
101 4.691704 4 N s 262 -4.634608 11 O s
97 4.579021 4 N s 14 -4.329026 1 C s
99 -4.335641 4 N py 233 -4.142113 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108407D+00
MO Center= -6.5D-01, -2.6D-01, 3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.332954 12 H s 198 3.046729 8 N s
215 3.006637 9 H s 196 2.943356 8 N py
6 -2.845947 1 C s 10 -2.792249 1 C s
165 2.752533 7 O s 303 2.517928 14 H s
293 2.404934 13 H s 68 2.164294 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131413D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.553093 13 H s 303 -1.397128 14 H s
13 -1.015333 1 C pz 28 1.005144 1 C dyz
80 0.738353 3 C dyz 243 -0.727245 10 C dxz
22 -0.722259 1 C dyz 9 -0.574691 1 C pz
51 -0.552546 2 C dyz 17 0.465241 1 C pz
Vector 215 Occ=0.000000D+00 E= 3.171776D+00
MO Center= -1.3D+00, 3.8D-01, 9.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.481911 13 H s 26 1.424066 1 C dxz
303 -1.200230 14 H s 13 -1.049517 1 C pz
20 -0.891453 1 C dxz 28 0.866104 1 C dyz
80 -0.836013 3 C dyz 9 -0.694671 1 C pz
17 0.612638 1 C pz 49 0.587917 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194623D+00
MO Center= 1.7D-01, 1.7D-01, -8.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.566698 7 O s 68 5.144419 3 C s
97 -4.043201 4 N s 233 3.981496 10 C s
64 -2.836019 3 C s 101 -2.847463 4 N s
14 2.741300 1 C s 40 -2.713469 2 C px
82 -2.452693 3 C dxx 99 2.445610 4 N py
Vector 217 Occ=0.000000D+00 E= 3.198929D+00
MO Center= -1.2D+00, 2.9D-01, 8.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.491466 1 C s 165 -2.234338 7 O s
64 -2.165156 3 C s 68 2.168282 3 C s
10 2.042729 1 C s 262 1.904540 11 O s
43 -1.834024 2 C s 85 -1.803123 3 C dyy
137 1.682341 6 C px 6 -1.578984 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229416D+00
MO Center= -2.9D-01, 2.7D-01, 3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.379246 7 O s 148 -0.998235 6 C dyz
78 0.834798 3 C dxz 43 0.806368 2 C s
28 -0.710573 1 C dyz 26 -0.671159 1 C dxz
68 -0.665934 3 C s 245 0.655011 10 C dyz
39 0.648052 2 C s 20 0.617459 1 C dxz
Vector 219 Occ=0.000000D+00 E= 3.238359D+00
MO Center= 1.0D+00, 2.7D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.735057 7 O s 43 4.735563 2 C s
137 -3.913095 6 C px 68 -3.587660 3 C s
194 -3.197751 8 N s 39 2.672543 2 C s
140 -2.599103 6 C s 238 2.566024 10 C px
179 -2.245528 7 O dxx 182 -2.136287 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254952D+00
MO Center= -7.9D-01, -1.6D-01, 5.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.049841 11 O s 43 -3.528982 2 C s
14 3.304480 1 C s 68 2.768439 3 C s
136 2.659117 6 C s 194 -2.613115 8 N s
235 2.509736 10 C py 196 -2.333344 8 N py
266 -2.054033 11 O s 41 -1.974358 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290709D+00
MO Center= 8.4D-01, 3.2D-01, -5.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.467614 6 C dyz 154 -1.247421 6 C dyz
51 -0.596098 2 C dyz 146 -0.590098 6 C dxz
78 0.499163 3 C dxz 84 -0.499154 3 C dxz
165 -0.469005 7 O s 262 0.431546 11 O s
245 0.403666 10 C dyz 100 0.397424 4 N pz
Vector 222 Occ=0.000000D+00 E= 3.311186D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.891934 11 O s 68 -4.106661 3 C s
43 3.876245 2 C s 14 -3.362084 1 C s
101 2.998303 4 N s 40 2.506506 2 C px
233 -2.350546 10 C s 10 2.225329 1 C s
266 -2.018959 11 O s 70 1.803086 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324488D+00
MO Center= -4.5D-01, 7.9D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.506217 2 C s 313 -3.528210 15 H s
136 -3.347722 6 C s 97 3.257949 4 N s
233 -2.601318 10 C s 85 2.523819 3 C dyy
53 -2.445535 2 C dxx 165 2.262837 7 O s
69 -2.190526 3 C px 35 -2.145144 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340467D+00
MO Center= -1.4D+00, -3.1D-01, 8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.762837 11 O s 40 -6.998151 2 C px
39 -5.559998 2 C s 235 5.452700 10 C py
10 -5.275456 1 C s 165 -3.951130 7 O s
14 -2.774365 1 C s 293 2.437418 13 H s
303 2.365845 14 H s 194 -2.281481 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364283D+00
MO Center= 6.7D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.535927 6 C dxz 152 -1.051786 6 C dxz
78 0.875045 3 C dxz 9 -0.439493 1 C pz
49 0.438896 2 C dxz 84 -0.433464 3 C dxz
57 0.412447 2 C dyz 243 0.405696 10 C dxz
51 -0.341900 2 C dyz 303 -0.339888 14 H s
Vector 226 Occ=0.000000D+00 E= 3.375562D+00
MO Center= -6.1D-01, -2.9D-01, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.604856 10 C dyz 251 -1.060660 10 C dyz
84 0.771486 3 C dxz 78 -0.735245 3 C dxz
26 0.477519 1 C dxz 28 -0.404597 1 C dyz
146 0.378298 6 C dxz 46 -0.372293 2 C pz
80 0.373429 3 C dyz 20 -0.344594 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404477D+00
MO Center= -3.8D-01, -2.6D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.680356 10 C dxz 243 1.570077 10 C dxz
80 0.913125 3 C dyz 42 -0.872796 2 C pz
68 -0.667728 3 C s 154 0.645630 6 C dyz
86 -0.565794 3 C dyz 197 0.564427 8 N pz
46 0.466871 2 C pz 71 0.460904 3 C pz
Vector 228 Occ=0.000000D+00 E= 3.429531D+00
MO Center= -9.7D-01, 5.6D-01, 7.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.581995 4 N px 39 3.807100 2 C s
69 3.430073 3 C px 97 -3.195202 4 N s
234 -2.366395 10 C px 138 -2.286376 6 C py
195 -2.224590 8 N px 313 -1.803660 15 H s
233 -1.740034 10 C s 64 1.704851 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434760D+00
MO Center= 5.4D-02, -4.3D-01, -4.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.006983 10 C s 10 -6.210912 1 C s
40 -6.157463 2 C px 235 4.946564 10 C py
41 4.439525 2 C py 69 3.705610 3 C px
43 3.466312 2 C s 14 -3.288192 1 C s
39 -2.631964 2 C s 237 -2.575620 10 C s
Vector 230 Occ=0.000000D+00 E= 3.473612D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.919183 3 C s 10 -7.716840 1 C s
40 -6.040731 2 C px 43 5.987302 2 C s
14 -5.018317 1 C s 41 -4.140799 2 C py
11 -3.854563 1 C px 70 -3.524618 3 C py
44 -3.271608 2 C px 237 -3.078723 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493983D+00
MO Center= -1.9D+00, 6.6D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.655567 1 C dxz 9 -1.348060 1 C pz
42 -0.963603 2 C pz 22 0.926818 1 C dyz
20 -0.883674 1 C dxz 303 -0.721940 14 H s
28 -0.709215 1 C dyz 68 0.683087 3 C s
251 0.632439 10 C dyz 5 0.585927 1 C pz
Vector 232 Occ=0.000000D+00 E= 3.557678D+00
MO Center= -7.8D-02, 1.1D-01, 2.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.133626 2 C px 97 3.969015 4 N s
39 3.772078 2 C s 43 3.543265 2 C s
70 3.091897 3 C py 198 -3.005122 8 N s
10 2.835042 1 C s 14 -2.448703 1 C s
138 -2.433597 6 C py 262 -2.420993 11 O s
Vector 233 Occ=0.000000D+00 E= 3.559176D+00
MO Center= -1.9D+00, 3.4D-01, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.587553 13 H s 13 2.438677 1 C pz
9 2.371746 1 C pz 28 -2.274814 1 C dyz
303 2.279765 14 H s 55 1.402497 2 C dxz
5 -0.915886 1 C pz 43 0.916069 2 C s
84 -0.809302 3 C dxz 14 -0.775164 1 C s
Vector 234 Occ=0.000000D+00 E= 3.563819D+00
MO Center= 8.2D-02, 6.3D-01, 3.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.341732 6 C s 233 3.394220 10 C s
68 2.805257 3 C s 138 2.486008 6 C py
101 -2.188646 4 N s 151 -2.153920 6 C dxy
99 2.046741 4 N py 10 -1.908449 1 C s
194 1.859189 8 N s 165 -1.733694 7 O s
Vector 235 Occ=0.000000D+00 E= 3.592589D+00
MO Center= -1.4D-01, 6.2D-02, 8.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.679868 10 C s 235 6.729057 10 C py
41 6.325942 2 C py 262 5.229520 11 O s
40 -4.754047 2 C px 10 -3.691873 1 C s
136 3.588345 6 C s 43 -3.479754 2 C s
196 -3.489973 8 N py 165 -3.283538 7 O s
Vector 236 Occ=0.000000D+00 E= 3.614856D+00
MO Center= -1.2D+00, 2.2D-01, 7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.336454 14 H s 9 1.995308 1 C pz
293 -1.963311 13 H s 28 -1.547395 1 C dyz
55 -1.502925 2 C dxz 26 -1.476619 1 C dxz
49 1.364833 2 C dxz 13 1.293521 1 C pz
311 0.822063 14 H pz 5 -0.758005 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.621440D+00
MO Center= -1.3D+00, 1.5D-02, 9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.845152 1 C s 43 -5.523985 2 C s
10 4.786971 1 C s 39 -3.800209 2 C s
194 3.610916 8 N s 11 2.821611 1 C px
40 2.774039 2 C px 234 -2.699479 10 C px
262 -2.641589 11 O s 237 2.619400 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635359D+00
MO Center= 2.5D-01, 8.4D-01, -6.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.516096 2 C dyz 28 -1.182080 1 C dyz
51 -1.079657 2 C dyz 123 -0.678199 5 H pz
84 0.674806 3 C dxz 96 -0.663068 4 N pz
233 0.657263 10 C s 303 0.653995 14 H s
235 0.627999 10 C py 13 0.590363 1 C pz
Vector 239 Occ=0.000000D+00 E= 3.674949D+00
MO Center= -1.1D-01, 2.3D-01, 9.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.817718 10 C s 43 5.775885 2 C s
68 -5.786580 3 C s 39 5.192900 2 C s
136 -4.208874 6 C s 14 -3.962487 1 C s
41 3.796444 2 C py 195 3.195945 8 N px
70 3.150050 3 C py 194 3.034740 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697463D+00
MO Center= -1.1D-01, -3.2D-02, 8.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.837980 2 C dyz 28 -1.294245 1 C dyz
51 -1.145909 2 C dyz 84 0.860854 3 C dxz
293 -0.686476 13 H s 251 0.677769 10 C dyz
86 0.637661 3 C dyz 249 -0.630666 10 C dxz
193 -0.614943 8 N pz 303 0.605383 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710291D+00
MO Center= -2.6D-02, 2.3D-01, 8.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.807332 6 C s 97 -5.581691 4 N s
99 4.655626 4 N py 101 -3.736995 4 N s
137 -3.586078 6 C px 262 -3.443711 11 O s
68 3.057997 3 C s 313 3.036192 15 H s
64 -2.536049 3 C s 118 -2.484965 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752533D+00
MO Center= 2.7D-01, 3.5D-01, -1.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.829247 6 C s 97 -4.095478 4 N s
196 -4.028463 8 N py 198 -3.571654 8 N s
137 -3.247958 6 C px 215 -3.030331 9 H s
194 -2.868753 8 N s 248 2.623845 10 C dxy
165 2.102481 7 O s 283 -1.937202 12 H s
Vector 243 Occ=0.000000D+00 E= 3.769689D+00
MO Center= -1.1D+00, 5.5D-01, 9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.537971 2 C s 165 4.627087 7 O s
40 4.268449 2 C px 14 -3.907697 1 C s
39 3.601176 2 C s 194 -3.229076 8 N s
313 -3.122410 15 H s 137 -3.068924 6 C px
98 2.884273 4 N px 70 2.630748 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801166D+00
MO Center= -2.5D+00, 2.8D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.829110 2 C dxz 288 0.726728 12 H pz
26 0.555812 1 C dxz 307 0.554868 14 H py
297 -0.523155 13 H py 291 -0.506724 12 H pz
194 0.490141 8 N s 310 -0.479080 14 H py
300 0.457380 13 H py 165 -0.451255 7 O s
Vector 245 Occ=0.000000D+00 E= 3.809219D+00
MO Center= -4.9D-01, 4.3D-01, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.956144 2 C s 68 -6.747666 3 C s
233 -4.369245 10 C s 195 -3.539678 8 N px
40 3.017379 2 C px 235 -2.821527 10 C py
194 2.731971 8 N s 70 2.567085 3 C py
97 2.232823 4 N s 98 -2.156909 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811427D+00
MO Center= -4.3D-01, 2.6D-01, 3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.393738 2 C s 68 -1.855400 3 C s
55 -1.800075 2 C dxz 26 -1.012891 1 C dxz
49 0.900196 2 C dxz 195 -0.886095 8 N px
233 -0.886614 10 C s 86 -0.881025 3 C dyz
251 0.806959 10 C dyz 194 0.750492 8 N s
Vector 247 Occ=0.000000D+00 E= 3.841279D+00
MO Center= -8.7D-01, 1.8D-02, 6.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.758528 10 C s 198 -3.793689 8 N s
54 -3.746081 2 C dxy 234 3.455775 10 C px
41 -3.359613 2 C py 194 -3.349922 8 N s
40 -3.164072 2 C px 64 3.107544 3 C s
195 2.821075 8 N px 39 -2.773145 2 C s
Vector 248 Occ=0.000000D+00 E= 3.908817D+00
MO Center= 2.1D-01, -2.7D-01, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.901324 8 N s 97 7.329729 4 N s
40 7.128603 2 C px 233 -6.989668 10 C s
235 -6.713492 10 C py 39 6.365705 2 C s
262 -5.696435 11 O s 10 5.486342 1 C s
137 5.401746 6 C px 14 5.072180 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925205D+00
MO Center= -1.5D+00, 1.3D+00, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.913510 15 H pz 321 -0.782044 15 H pz
80 -0.667773 3 C dyz 86 0.628884 3 C dyz
26 0.569308 1 C dxz 9 -0.436406 1 C pz
296 0.436047 13 H px 306 -0.428181 14 H px
20 -0.403080 1 C dxz 194 -0.356265 8 N s
Vector 250 Occ=0.000000D+00 E= 3.942264D+00
MO Center= -7.2D-01, 2.1D-01, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.573820 6 C s 68 3.386785 3 C s
101 -2.698950 4 N s 165 -2.636124 7 O s
82 -2.400374 3 C dxx 56 2.358434 2 C dyy
234 2.275107 10 C px 153 -2.142638 6 C dyy
43 1.973399 2 C s 53 -1.925651 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967240D+00
MO Center= -4.3D-01, 1.4D-01, 1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.422075 2 C s 233 -4.042319 10 C s
68 -3.563773 3 C s 97 3.555416 4 N s
198 3.240511 8 N s 136 -3.152589 6 C s
194 2.653914 8 N s 98 -2.300947 4 N px
140 -1.976132 6 C s 196 1.831333 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979544D+00
MO Center= -9.4D-01, 5.0D-01, 9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.973974 10 C s 39 -0.826621 2 C s
55 0.676968 2 C dxz 198 -0.670154 8 N s
86 0.610769 3 C dyz 96 0.611773 4 N pz
318 0.595037 15 H pz 321 -0.580703 15 H pz
197 0.573294 8 N pz 97 -0.505529 4 N s
Vector 253 Occ=0.000000D+00 E= 3.999614D+00
MO Center= -2.5D-01, 5.2D-01, -5.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.888522 2 C dyz 39 0.835292 2 C s
86 0.828925 3 C dyz 100 0.802729 4 N pz
233 -0.787974 10 C s 28 -0.703913 1 C dyz
96 -0.690214 4 N pz 193 0.688273 8 N pz
55 0.670273 2 C dxz 14 -0.621802 1 C s
Vector 254 Occ=0.000000D+00 E= 4.007547D+00
MO Center= -1.5D+00, 3.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.646923 2 C s 14 -2.249906 1 C s
136 1.898765 6 C s 40 1.590681 2 C px
11 1.539185 1 C px 53 -1.461466 2 C dxx
233 -1.428456 10 C s 198 -1.315123 8 N s
7 1.301150 1 C px 215 -1.175135 9 H s
Vector 255 Occ=0.000000D+00 E= 4.026240D+00
MO Center= -2.6D-01, 7.7D-01, 3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.052705 10 C s 83 -2.775999 3 C dxy
39 -2.747598 2 C s 248 2.690638 10 C dxy
53 -2.641905 2 C dxx 56 2.383875 2 C dyy
6 2.142919 1 C s 313 -2.013936 15 H s
101 -1.864885 4 N s 165 -1.831509 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066282D+00
MO Center= 6.6D-01, 1.6D-01, -3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.172004 8 N pz 100 1.114766 4 N pz
193 -0.831962 8 N pz 96 -0.740113 4 N pz
139 -0.716621 6 C pz 220 0.671647 9 H pz
152 0.659956 6 C dxz 189 0.622513 8 N pz
71 -0.611523 3 C pz 123 0.584742 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097827D+00
MO Center= -2.0D-01, -8.8D-02, 2.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.026100 2 C s 14 3.800054 1 C s
68 -3.315741 3 C s 195 3.092917 8 N px
39 3.056488 2 C s 83 2.431408 3 C dxy
313 2.136841 15 H s 237 2.032725 10 C s
138 1.974171 6 C py 142 1.819733 6 C py
Vector 258 Occ=0.000000D+00 E= 4.110058D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004964 1 C pz 28 0.962600 1 C dyz
288 0.905521 12 H pz 291 -0.908669 12 H pz
9 -0.598327 1 C pz 22 -0.597942 1 C dyz
42 -0.584505 2 C pz 26 -0.525223 1 C dxz
20 0.522482 1 C dxz 100 -0.455677 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.135761D+00
MO Center= -2.3D-01, 1.2D-01, 1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.594402 15 H s 233 3.431139 10 C s
85 -2.928929 3 C dyy 64 -2.382053 3 C s
119 1.990877 5 H s 200 -1.825201 8 N py
196 -1.702884 8 N py 103 -1.676906 4 N py
216 -1.646393 9 H s 101 -1.611598 4 N s
Vector 260 Occ=0.000000D+00 E= 4.173697D+00
MO Center= -1.8D+00, 3.9D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.751766 2 C py 39 3.246683 2 C s
70 2.957991 3 C py 68 -2.914952 3 C s
54 2.409401 2 C dxy 56 -1.836657 2 C dyy
229 1.688339 10 C s 313 -1.547912 15 H s
69 1.535356 3 C px 262 -1.450088 11 O s
Vector 261 Occ=0.000000D+00 E= 4.181327D+00
MO Center= -2.2D+00, 3.6D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.175152 1 C s 68 -2.371487 3 C s
43 -2.075063 2 C s 41 2.045417 2 C py
10 1.931748 1 C s 194 1.628515 8 N s
12 -1.561229 1 C py 97 1.545528 4 N s
234 -1.545648 10 C px 82 -1.515661 3 C dxx
Vector 262 Occ=0.000000D+00 E= 4.225663D+00
MO Center= -2.7D-02, 2.7D-02, 3.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.559041 2 C s 233 -6.402171 10 C s
194 6.115445 8 N s 68 -5.492353 3 C s
97 5.133372 4 N s 40 3.416807 2 C px
136 -2.881542 6 C s 70 2.861926 3 C py
150 -2.836007 6 C dxx 195 -2.477842 8 N px
Vector 263 Occ=0.000000D+00 E= 4.268580D+00
MO Center= -1.4D-01, 1.7D+00, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.607354 2 C s 69 5.427801 3 C px
41 5.038942 2 C py 68 -4.170531 3 C s
97 -3.021194 4 N s 98 3.007899 4 N px
70 2.502361 3 C py 10 -2.148181 1 C s
102 2.056379 4 N px 233 1.923615 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355471D+00
MO Center= -2.1D+00, -6.3D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.894801 3 C s 233 -4.562193 10 C s
14 4.182933 1 C s 43 -3.390223 2 C s
10 3.093521 1 C s 97 -2.789711 4 N s
54 2.767420 2 C dxy 41 -2.602400 2 C py
237 2.147963 10 C s 83 2.079424 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.372991D+00
MO Center= 2.8D-01, 2.8D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.870955 2 C s 14 -4.598133 1 C s
39 -3.975789 2 C s 35 3.092151 2 C s
68 2.888067 3 C s 136 -2.726211 6 C s
196 2.647497 8 N py 194 2.616283 8 N s
137 2.472761 6 C px 150 -2.345429 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428863D+00
MO Center= -1.9D-01, 1.0D-01, 1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.548915 10 C dxy 53 4.163703 2 C dxx
56 -3.697455 2 C dyy 83 3.704380 3 C dxy
140 3.520283 6 C s 10 3.311618 1 C s
98 3.076429 4 N px 6 -2.768885 1 C s
39 2.631365 2 C s 14 -2.532102 1 C s
Vector 267 Occ=0.000000D+00 E= 4.638493D+00
MO Center= -7.1D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.597288 3 C s 97 -4.877598 4 N s
40 -4.093890 2 C px 313 -3.553847 15 H s
10 -3.342622 1 C s 83 -3.212805 3 C dxy
262 3.159879 11 O s 39 -3.000868 2 C s
235 2.846323 10 C py 85 2.407577 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.765624D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.437842 3 C s 53 -3.925543 2 C dxx
10 -3.699919 1 C s 313 -3.691339 15 H s
97 -3.257895 4 N s 85 3.133688 3 C dyy
6 3.059849 1 C s 83 -3.051308 3 C dxy
194 -2.740336 8 N s 7 2.218721 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933356D+00
MO Center= 9.4D-01, 4.6D-01, -5.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.315520 4 N dxz 204 1.130397 8 N dxz
113 -1.054677 4 N dxz 210 -0.873186 8 N dxz
109 -0.776270 4 N dyz 115 0.607381 4 N dyz
206 0.606779 8 N dyz 212 -0.472377 8 N dyz
84 -0.376020 3 C dxz 139 0.303603 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962995D+00
MO Center= 1.1D+00, 2.0D-01, -6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.867090 6 C s 97 -3.807492 4 N s
194 -2.569206 8 N s 43 -1.849073 2 C s
39 -1.657633 2 C s 132 -1.645010 6 C s
192 1.423174 8 N py 165 -1.320322 7 O s
95 -1.275931 4 N py 112 -1.216889 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985792D+00
MO Center= 7.7D-01, -6.2D-01, -5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.523434 8 N dyz 212 -1.211494 8 N dyz
109 0.689971 4 N dyz 204 -0.613706 8 N dxz
251 0.577972 10 C dyz 265 0.524430 11 O pz
261 -0.511137 11 O pz 210 0.491866 8 N dxz
115 -0.470420 4 N dyz 257 0.422198 11 O pz
Vector 272 Occ=0.000000D+00 E= 4.993913D+00
MO Center= 1.1D+00, 8.0D-01, -6.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.464145 4 N dyz 115 -1.260563 4 N dyz
164 0.779009 7 O pz 168 -0.710874 7 O pz
152 0.670363 6 C dxz 160 -0.642844 7 O pz
107 0.597803 4 N dxz 86 0.509489 3 C dyz
113 -0.492302 4 N dxz 261 0.369055 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.043607D+00
MO Center= -1.0D+00, 1.3D+00, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.707276 8 N s 40 2.677428 2 C px
233 -2.291711 10 C s 66 2.177847 3 C py
97 2.155859 4 N s 37 1.678483 2 C py
64 -1.621187 3 C s 137 1.561821 6 C px
198 1.563157 8 N s 136 -1.484338 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056774D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237118 1 C pz 22 -1.037483 1 C dyz
20 -0.826151 1 C dxz 303 0.796540 14 H s
293 -0.775530 13 H s 204 -0.688373 8 N dxz
298 0.628529 13 H pz 308 0.617116 14 H pz
210 0.611923 8 N dxz 113 -0.584927 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.074008D+00
MO Center= 3.8D-01, -5.6D-01, -3.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.972083 11 O pz 107 0.852838 4 N dxz
113 -0.822389 4 N dxz 164 -0.780388 7 O pz
257 -0.777284 11 O pz 210 0.716491 8 N dxz
204 -0.707818 8 N dxz 240 -0.683190 10 C pz
265 -0.671375 11 O pz 160 0.624980 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089193D+00
MO Center= 2.1D+00, 3.3D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.022480 4 N s 194 -2.513020 8 N s
138 -2.339919 6 C py 163 -1.241745 7 O py
198 -1.189120 8 N s 167 1.168323 7 O py
43 1.117578 2 C s 103 -1.043942 4 N py
199 -0.992786 8 N px 64 -0.981180 3 C s
Vector 277 Occ=0.000000D+00 E= 5.094938D+00
MO Center= 5.1D-01, -4.4D-01, -4.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.163176 8 N dxz 210 -1.147229 8 N dxz
154 -0.724304 6 C dyz 115 -0.692732 4 N dyz
261 0.694356 11 O pz 109 0.678410 4 N dyz
164 -0.624677 7 O pz 113 0.615990 4 N dxz
249 -0.618042 10 C dxz 107 -0.584544 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123923D+00
MO Center= 7.3D-01, -3.5D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.092762 8 N dyz 206 1.042060 8 N dyz
261 0.796323 11 O pz 152 -0.787533 6 C dxz
164 0.767331 7 O pz 113 0.736289 4 N dxz
107 -0.731600 4 N dxz 115 0.731012 4 N dyz
109 -0.651126 4 N dyz 55 -0.637067 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164013D+00
MO Center= -1.5D+00, -2.6D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.849646 8 N s 43 3.191210 2 C s
233 -2.881755 10 C s 14 -2.399782 1 C s
54 2.275645 2 C dxy 44 -2.003344 2 C px
237 -1.765435 10 C s 39 -1.539975 2 C s
234 -1.436487 10 C px 8 1.365019 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217286D+00
MO Center= -1.1D+00, -4.2D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.988459 8 N s 56 2.158066 2 C dyy
248 1.643163 10 C dxy 234 -1.524272 10 C px
53 -1.494094 2 C dxx 209 1.309832 8 N dxy
39 -1.194062 2 C s 41 1.172696 2 C py
82 -1.149554 3 C dxx 247 -1.142871 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.351996D+00
MO Center= 4.2D-01, 5.5D-01, -1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.990878 4 N s 68 2.756658 3 C s
14 2.378012 1 C s 54 2.177615 2 C dxy
112 2.074064 4 N dxy 209 1.861705 8 N dxy
140 -1.746479 6 C s 43 -1.655220 2 C s
230 -1.411463 10 C px 138 1.386202 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385267D+00
MO Center= 6.0D-01, 3.2D-01, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.878307 3 C s 14 2.819168 1 C s
112 2.596140 4 N dxy 40 2.479158 2 C px
136 -2.284479 6 C s 39 2.151952 2 C s
83 1.965682 3 C dxy 194 1.797597 8 N s
140 -1.605045 6 C s 209 -1.611427 8 N dxy
Vector 283 Occ=0.000000D+00 E= 5.446213D+00
MO Center= 6.2D-01, 5.2D-01, -3.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.169191 4 N s 14 -3.464101 1 C s
233 -3.369162 10 C s 43 2.920364 2 C s
40 2.103285 2 C px 85 -1.944504 3 C dyy
65 1.854803 3 C px 94 1.662447 4 N px
140 1.627263 6 C s 313 1.565195 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506040D+00
MO Center= 8.8D-01, 4.5D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.892126 3 C s 111 2.148142 4 N dxx
140 -1.994189 6 C s 82 -1.969751 3 C dxx
64 -1.861877 3 C s 14 1.584279 1 C s
112 -1.537004 4 N dxy 119 -1.522851 5 H s
209 -1.527278 8 N dxy 39 -1.486746 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548901D+00
MO Center= 9.9D-01, -2.7D-01, -6.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.398080 4 N s 194 3.253111 8 N s
233 3.130514 10 C s 153 -2.731974 6 C dyy
14 2.591972 1 C s 43 -2.514873 2 C s
229 -2.191379 10 C s 64 -2.106962 3 C s
132 -2.031645 6 C s 209 2.020975 8 N dxy
Vector 286 Occ=0.000000D+00 E= 5.607648D+00
MO Center= 5.9D-01, -1.4D-01, -3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.000887 4 N s 198 3.794529 8 N s
101 -2.989326 4 N s 215 2.408613 9 H s
194 -2.251846 8 N s 234 -2.147271 10 C px
118 -2.063310 5 H s 54 1.974524 2 C dxy
41 1.872718 2 C py 85 -1.817930 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758239D+00
MO Center= 8.0D-01, -2.1D-02, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.512192 6 C dxy 41 3.182417 2 C py
68 -2.975411 3 C s 138 -2.852701 6 C py
234 -2.580822 10 C px 101 2.532583 4 N s
195 -2.299444 8 N px 233 2.246270 10 C s
209 -2.136562 8 N dxy 248 -2.076008 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.910288D+00
MO Center= 1.1D+00, 3.3D-01, -6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.788511 4 N s 151 1.802729 6 C dxy
83 1.741007 3 C dxy 119 -1.440584 5 H s
112 1.418439 4 N dxy 138 -1.412077 6 C py
216 1.399962 9 H s 194 -1.345463 8 N s
118 -1.262431 5 H s 209 1.234956 8 N dxy
Vector 289 Occ=0.000000D+00 E= 6.035180D+00
MO Center= 9.1D-01, 1.3D-01, -5.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.092159 8 N dxy 83 2.884516 3 C dxy
248 -2.800066 10 C dxy 112 2.672909 4 N dxy
150 -1.982213 6 C dxx 53 1.867354 2 C dxx
153 1.827727 6 C dyy 313 1.729461 15 H s
56 -1.645445 2 C dyy 165 1.630647 7 O s
Vector 290 Occ=0.000000D+00 E= 6.388969D+00
MO Center= 2.5D-01, -1.1D+00, -3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.242611 8 N s 248 -2.788647 10 C dxy
39 2.694312 2 C s 150 -2.613726 6 C dxx
97 2.536074 4 N s 40 2.511200 2 C px
250 -2.395804 10 C dyy 231 1.978577 10 C py
260 1.861884 11 O py 68 -1.839574 3 C s
Vector 291 Occ=0.000000D+00 E= 6.453818D+00
MO Center= 1.4D+00, -3.8D-01, -9.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.764763 6 C px 150 2.433898 6 C dxx
97 -2.251995 4 N s 162 2.061467 7 O px
231 1.780885 10 C py 179 -1.549981 7 O dxx
43 1.415034 2 C s 132 1.412802 6 C s
260 1.271352 11 O py 250 -1.251957 10 C dyy
Vector 292 Occ=0.000000D+00 E= 6.820193D+00
MO Center= 1.0D+00, -8.4D-01, -8.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.421860 7 O dyz 272 -1.231126 11 O dxz
183 -0.751026 7 O dyz 278 0.648132 11 O dxz
274 0.538473 11 O dyz 154 0.398698 6 C dyz
249 -0.337905 10 C dxz 280 -0.284170 11 O dyz
197 0.206104 8 N pz 57 0.203221 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838410D+00
MO Center= 8.2D-01, -9.6D-01, -7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.348293 7 O dyz 272 1.260399 11 O dxz
183 -0.731483 7 O dyz 278 -0.684088 11 O dxz
274 -0.643637 11 O dyz 154 0.467063 6 C dyz
249 0.438017 10 C dxz 57 -0.353945 2 C dyz
280 0.345095 11 O dyz 210 0.339921 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.900086D+00
MO Center= 1.4D+00, -6.1D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.666595 2 C s 68 -1.029954 3 C s
10 -0.991269 1 C s 150 -0.955834 6 C dxx
165 0.835618 7 O s 176 0.797053 7 O dyy
153 0.781954 6 C dyy 235 -0.741391 10 C py
178 -0.732423 7 O dzz 140 -0.718717 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935780D+00
MO Center= 4.5D-01, -1.2D+00, -4.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.767993 10 C dxy 10 -1.344462 1 C s
43 1.309766 2 C s 209 1.286987 8 N dxy
14 -1.224884 1 C s 56 1.173132 2 C dyy
150 1.080835 6 C dxx 233 1.070397 10 C s
165 -0.973672 7 O s 153 -0.967591 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049025D+00
MO Center= 1.6D+00, -5.0D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.631467 7 O dxz 181 -1.183845 7 O dxz
274 1.023064 11 O dyz 280 -0.742064 11 O dyz
152 -0.704640 6 C dxz 272 0.552388 11 O dxz
251 -0.455628 10 C dyz 168 0.408465 7 O pz
278 -0.396245 11 O dxz 265 -0.290895 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067460D+00
MO Center= 2.7D-01, -1.3D+00, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.508578 11 O dyz 175 -1.150950 7 O dxz
280 -1.114610 11 O dyz 181 0.852661 7 O dxz
251 -0.747153 10 C dyz 272 0.664580 11 O dxz
152 0.602717 6 C dxz 278 -0.494768 11 O dxz
55 0.454558 2 C dxz 265 -0.437402 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319860D+00
MO Center= 1.3D+00, -6.4D-01, -9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.084608 7 O s 151 2.023633 6 C dxy
262 1.841205 11 O s 194 1.614639 8 N s
250 -1.601693 10 C dyy 174 -1.398871 7 O dxy
14 -1.384089 1 C s 180 1.382656 7 O dxy
68 -1.169596 3 C s 271 -1.130424 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329769D+00
MO Center= 1.7D+00, -4.3D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 3.039058 11 O s 165 2.493295 7 O s
151 -2.302051 6 C dxy 97 1.732647 4 N s
250 -1.658748 10 C dyy 174 1.383845 7 O dxy
180 -1.378329 7 O dxy 264 1.298799 11 O py
166 -1.287865 7 O px 150 -1.263238 6 C dxx
Vector 300 Occ=0.000000D+00 E= 7.340907D+00
MO Center= -5.1D-01, -1.8D+00, 9.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.881152 11 O s 247 -2.083991 10 C dxx
39 1.855109 2 C s 248 -1.694817 10 C dxy
264 1.593414 11 O py 10 -1.552268 1 C s
43 -1.234390 2 C s 235 1.176800 10 C py
97 1.110979 4 N s 151 1.047419 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378372D+00
MO Center= 1.2D+00, -7.1D-01, -9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.015710 7 O s 262 -5.642151 11 O s
39 4.799395 2 C s 235 -3.604809 10 C py
137 -2.806156 6 C px 166 -2.665652 7 O px
150 -2.545390 6 C dxx 250 2.212642 10 C dyy
68 -2.092007 3 C s 264 -2.038201 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653186D+00
MO Center= -8.3D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.077375 3 C s 35 4.996236 2 C s
14 4.638396 1 C s 43 -4.492217 2 C s
64 4.265964 3 C s 39 3.834569 2 C s
237 2.341462 10 C s 52 -2.247249 2 C dzz
47 -2.232287 2 C dxx 50 -2.221841 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824268D+00
MO Center= 9.8D-01, 1.4D-02, -6.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.433671 6 C s 132 4.668628 6 C s
233 -3.308661 10 C s 229 -3.034727 10 C s
150 -2.718261 6 C dxx 68 2.656844 3 C s
144 -2.609539 6 C dxx 149 -2.585199 6 C dzz
147 -2.556601 6 C dyy 155 -2.412986 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826463D+00
MO Center= -2.6D+00, 2.0D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.253805 1 C s 6 6.367311 1 C s
43 -5.145848 2 C s 14 4.932062 1 C s
21 -3.108658 1 C dyy 23 -3.116265 1 C dzz
18 -3.068896 1 C dxx 27 -2.590611 1 C dyy
29 -2.498767 1 C dzz 24 -2.418177 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851217D+00
MO Center= 1.2D-01, -2.2D-01, -8.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.261983 10 C s 136 6.022900 6 C s
229 4.132598 10 C s 43 -3.478342 2 C s
132 3.049854 6 C s 14 3.006415 1 C s
198 -2.521432 8 N s 68 -2.348121 3 C s
244 -2.230239 10 C dyy 241 -2.187829 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.969677D+00
MO Center= -9.3D-01, 3.8D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.759064 2 C s 68 -6.474060 3 C s
233 -5.856513 10 C s 35 3.795821 2 C s
10 -3.193714 1 C s 64 -3.112465 3 C s
43 -2.578543 2 C s 52 -2.145845 2 C dzz
229 -2.143151 10 C s 47 -2.104446 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.286998D+01
MO Center= 8.8D-01, 1.3D+00, -3.9D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.543332 4 N s 93 5.937668 4 N s
110 -3.203219 4 N dzz 105 -3.134102 4 N dxx
108 -3.141481 4 N dyy 111 -3.146636 4 N dxx
114 -3.106424 4 N dyy 116 -2.883531 4 N dzz
194 2.768323 8 N s 233 -2.406004 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289738D+01
MO Center= 9.0D-01, -7.7D-01, -5.8D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.818136 8 N s 190 5.923239 8 N s
207 -3.203247 8 N dzz 202 -3.144366 8 N dxx
211 -3.153789 8 N dyy 205 -3.132016 8 N dyy
208 -3.140789 8 N dxx 213 -2.909969 8 N dzz
68 -2.071262 3 C s 101 1.897071 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784543D+01
MO Center= 2.7D+00, 1.6D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.619704 7 O s 161 7.296941 7 O s
173 -3.233298 7 O dxx 176 -3.218447 7 O dyy
178 -3.230647 7 O dzz 182 -2.818102 7 O dyy
184 -2.783449 7 O dzz 179 -2.680241 7 O dxx
43 2.577389 2 C s 137 -2.261861 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789446D+01
MO Center= -8.0D-01, -2.0D+00, 2.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.218002 11 O s 258 7.183896 11 O s
273 -3.240460 11 O dyy 270 -3.224038 11 O dxx
275 -3.228039 11 O dzz 235 2.903084 10 C py
276 -2.870038 11 O dxx 281 -2.870169 11 O dzz
279 -2.756575 11 O dyy 39 -2.633063 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546767D+01
MO Center= -9.2D-01, 5.6D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.836221 2 C s 14 6.755018 1 C s
68 5.416355 3 C s 39 4.915898 2 C s
35 4.685620 2 C s 136 3.849446 6 C s
64 3.559882 3 C s 237 3.470671 10 C s
233 3.405393 10 C s 31 -3.358156 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563365D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.731513 1 C s 6 5.414199 1 C s
39 -4.961227 2 C s 2 -4.239626 1 C s
136 -3.973432 6 C s 14 3.006092 1 C s
27 -2.835755 1 C dyy 29 -2.642537 1 C dzz
21 -2.602738 1 C dyy 23 -2.615281 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598538D+01
MO Center= -4.7D-01, 1.9D-01, 3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.995166 10 C s 68 -4.804776 3 C s
43 -3.730014 2 C s 229 3.729264 10 C s
14 3.657616 1 C s 64 -3.521184 3 C s
136 3.283550 6 C s 225 -3.079141 10 C s
60 3.023735 3 C s 198 -2.626183 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600290D+01
MO Center= 6.9D-01, -6.0D-02, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.424673 6 C s 233 -4.364461 10 C s
132 3.984338 6 C s 43 -3.864978 2 C s
128 -3.672261 6 C s 150 -2.969293 6 C dxx
153 -2.896670 6 C dyy 155 -2.737878 6 C dzz
229 -2.605355 10 C s 225 2.415128 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638588D+01
MO Center= -3.3D-01, 2.5D-01, 2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -6.649356 10 C s 39 6.608813 2 C s
68 -5.605803 3 C s 136 -4.996261 6 C s
35 3.691595 2 C s 31 -2.853339 2 C s
43 -2.733546 2 C s 64 -2.584273 3 C s
132 -2.539539 6 C s 14 2.257008 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151654D+01
MO Center= 8.9D-01, 5.4D-01, -4.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.193075 4 N s 194 6.924463 8 N s
89 -3.563096 4 N s 93 3.307786 4 N s
136 -3.184432 6 C s 68 -3.108449 3 C s
111 -2.993626 4 N dxx 114 -2.929467 4 N dyy
233 -2.830104 10 C s 186 -2.805155 8 N s
Vector 317 Occ=0.000000D+00 E= 5.198353D+01
MO Center= 8.9D-01, -4.2D-04, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.240564 8 N s 97 -5.158346 4 N s
186 -3.594719 8 N s 190 3.591465 8 N s
93 -3.147987 4 N s 208 -2.865096 8 N dxx
89 2.833274 4 N s 101 2.835048 4 N s
211 -2.816912 8 N dyy 198 -2.743961 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758501D+01
MO Center= 2.7D+00, 1.8D-01, -1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.793400 7 O s 161 5.013006 7 O s
157 -4.268719 7 O s 43 2.907764 2 C s
156 2.654180 7 O s 182 -2.605581 7 O dyy
184 -2.573542 7 O dzz 137 -2.517680 6 C px
179 -2.508195 7 O dxx 194 -2.366811 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781480D+01
MO Center= -8.3D-01, -2.0D+00, 2.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.494039 11 O s 258 4.923757 11 O s
254 -4.286790 11 O s 235 3.251178 10 C py
39 -3.044717 2 C s 276 -2.684604 11 O dxx
281 -2.678922 11 O dzz 253 2.658272 11 O s
279 -2.597770 11 O dyy 40 -2.349683 2 C px
center of mass
--------------
x = 0.12167589 y = -0.05662513 z = -0.00650165
moments of inertia (a.u.)
------------------
600.285417008276 -150.313118062770 80.582901895652
-150.313118062770 1253.726171146376 3.255351381086
80.582901895652 3.255351381086 1832.338987906142
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.718780 -0.709331 -0.709331 0.699881
1 0 1 0 1.600644 0.925917 0.925917 -0.251190
1 0 0 1 0.064785 -0.009318 -0.009318 0.083420
2 2 0 0 -45.793672 -363.966685 -363.966685 682.139697
2 1 1 0 -4.217642 -36.313292 -36.313292 68.408941
2 1 0 1 0.397386 22.293258 22.293258 -44.189131
2 0 2 0 -36.760350 -179.732730 -179.732730 322.705110
2 0 1 1 0.273724 0.604425 0.604425 -0.935126
2 0 0 2 -39.168993 -23.780540 -23.780540 8.392087
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.120945 0.431896 0.344100 -0.000300 -0.000104 0.000038
2 C -2.296456 0.506121 0.162997 -0.000503 -0.001210 0.000037
3 C -0.935612 2.656657 0.095352 -0.000090 0.000174 -0.000142
4 N 1.663573 2.680249 -0.072763 0.000137 -0.001716 0.000153
5 H 2.626152 4.323205 -0.136797 0.000901 0.001869 -0.000128
6 C 3.128242 0.516782 -0.198360 -0.001471 -0.000548 0.000006
7 O 5.416480 0.558426 -0.363841 0.001227 0.000087 -0.000132
8 N 1.709660 -1.671461 -0.112829 -0.000051 -0.000940 0.000338
9 H 2.695722 -3.299778 -0.210980 -0.000325 0.001013 -0.000082
10 C -0.927710 -1.896045 0.045189 0.000095 -0.000920 0.000002
11 O -1.909452 -3.972545 0.075327 0.000697 0.001695 -0.000105
12 H -5.904967 2.330886 0.462541 -0.000086 -0.000076 0.000044
13 H -5.721606 -0.632890 2.002481 -0.000058 0.000068 -0.000038
14 H -5.938548 -0.515378 -1.293222 -0.000054 0.000143 0.000007
15 H -1.810842 4.501734 0.170989 -0.000121 0.000464 0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.28 |
----------------------------------------
| WALL | 0.21 | 188.72 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -454.29489735 5.9D-06 0.00207 0.00043 0.00394 0.01153 7848.5
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 1.49824 0.00050
2 Stretch 1 12 1.08898 -0.00004
3 Stretch 1 13 1.09026 -0.00005
4 Stretch 1 14 1.09049 -0.00005
5 Stretch 2 3 1.34720 0.00072
6 Stretch 2 10 1.46437 -0.00022
7 Stretch 3 4 1.37836 0.00061
8 Stretch 3 15 1.08139 0.00047
9 Stretch 4 5 1.00821 0.00207
10 Stretch 4 6 1.38414 -0.00007
11 Stretch 6 7 1.21425 0.00124
12 Stretch 6 8 1.38075 -0.00012
13 Stretch 8 9 1.00869 -0.00103
14 Stretch 8 10 1.40318 -0.00022
15 Stretch 10 11 1.21556 -0.00183
16 Bend 1 2 3 123.85575 0.00013
17 Bend 1 2 10 118.25543 0.00021
18 Bend 2 1 12 111.07335 0.00005
19 Bend 2 1 13 110.84745 0.00004
20 Bend 2 1 14 110.91808 0.00004
21 Bend 2 3 4 122.87218 -0.00024
22 Bend 2 3 15 122.19270 0.00017
23 Bend 2 10 8 114.89622 0.00039
24 Bend 2 10 11 124.94259 -0.00025
25 Bend 3 2 10 117.88861 -0.00033
26 Bend 3 4 5 120.93938 0.00003
27 Bend 3 4 6 123.66809 -0.00022
28 Bend 4 3 15 114.93511 0.00007
29 Bend 4 6 7 123.15221 -0.00010
30 Bend 4 6 8 112.80880 0.00012
31 Bend 5 4 6 115.38728 0.00019
32 Bend 6 8 9 115.68871 -0.00027
33 Bend 6 8 10 127.86035 0.00028
34 Bend 7 6 8 124.03896 -0.00002
35 Bend 8 10 11 120.16119 -0.00014
36 Bend 9 8 10 116.43893 -0.00001
37 Bend 12 1 13 108.63323 -0.00006
38 Bend 12 1 14 108.58782 -0.00006
39 Bend 13 1 14 106.63671 -0.00001
40 Torsion 1 2 3 4 -179.97273 0.00000
41 Torsion 1 2 3 15 0.07261 -0.00000
42 Torsion 1 2 10 8 -179.78196 0.00001
43 Torsion 1 2 10 11 0.22890 0.00003
44 Torsion 2 3 4 5 179.39309 -0.00002
45 Torsion 2 3 4 6 0.26582 0.00001
46 Torsion 2 10 8 6 -0.83059 -0.00003
47 Torsion 2 10 8 9 -179.50638 0.00004
48 Torsion 3 2 1 12 -1.49995 -0.00002
49 Torsion 3 2 1 13 -122.37291 -0.00001
50 Torsion 3 2 1 14 119.36332 -0.00005
51 Torsion 3 2 10 8 0.38194 0.00001
52 Torsion 3 2 10 11 -179.60720 0.00003
53 Torsion 3 4 6 7 179.47104 -0.00003
54 Torsion 3 4 6 8 -0.58520 -0.00001
55 Torsion 4 3 2 10 -0.14658 -0.00001
56 Torsion 4 6 8 9 179.59596 -0.00003
57 Torsion 4 6 8 10 0.91172 0.00003
58 Torsion 5 4 3 15 -0.64922 -0.00002
59 Torsion 5 4 6 7 0.29961 0.00000
60 Torsion 5 4 6 8 -179.75664 0.00002
61 Torsion 6 4 3 15 -179.77649 0.00001
62 Torsion 6 8 10 11 179.15911 -0.00005
63 Torsion 7 6 8 9 -0.46087 -0.00002
64 Torsion 7 6 8 10 -179.14511 0.00004
65 Torsion 9 8 10 11 0.48332 0.00002
66 Torsion 10 2 1 12 178.67449 -0.00002
67 Torsion 10 2 1 13 57.80153 0.00000
68 Torsion 10 2 1 14 -60.46224 -0.00004
69 Torsion 10 2 3 15 179.89876 -0.00001
Restricting overall step due to uphill motion. alpha= 0.50
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.53503E-06
Largest S eigenvalue : 8.02789E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.54D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 7825.4
Time prior to 1st pass: 7825.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949027974 -8.94D+02 2.58D-05 3.23D-05 7907.3
d= 0,ls=0.0,diis 2 -454.2949073130 -4.52D-06 5.94D-06 2.27D-06 7989.3
d= 0,ls=0.0,diis 3 -454.2949069505 3.62D-07 4.24D-06 5.45D-06 8071.2
Total DFT energy = -454.294906950546
One electron energy = -1488.486699668936
Coulomb energy = 655.079369329034
Exchange-Corr. energy = -60.486083888826
Nuclear repulsion energy = 439.598507278182
Numeric. integr. density = 65.999949387135
Total iterative time = 245.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911790D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463300 7 O s
165 0.044140 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911544D+01
MO Center= -1.0D+00, -2.1D+00, 4.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463255 11 O s
262 0.047201 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439541D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457124 4 N s
97 0.058550 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438074D+01
MO Center= 9.0D-01, -8.8D-01, -6.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457102 8 N s
194 0.066760 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033507D+01
MO Center= 1.7D+00, 2.7D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076055 6 C s 132 0.026757 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030174D+01
MO Center= -4.9D-01, -1.0D+00, 2.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565294 10 C s 225 0.452864 10 C s
233 0.063133 10 C s 229 0.029122 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025864D+01
MO Center= -5.0D-01, 1.4D+00, 4.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565195 3 C s 60 0.452714 3 C s
68 0.056827 3 C s 64 0.032876 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020964D+01
MO Center= -1.2D+00, 2.7D-01, 8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452629 2 C s
39 0.057100 2 C s 43 -0.051858 2 C s
14 0.047234 1 C s 35 0.033889 2 C s
44 0.025217 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018610D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452816 1 C s
10 0.057041 1 C s 6 0.037556 1 C s
14 0.035374 1 C s 43 -0.035206 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091415D+00
MO Center= 1.6D+00, 8.2D-02, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.330160 7 O s 132 0.246196 6 C s
165 0.218800 7 O s 190 0.197362 8 N s
93 0.186618 4 N s 258 0.132349 11 O s
157 -0.114028 7 O s 136 0.111666 6 C s
229 0.107873 10 C s 128 -0.107043 6 C s
Vector 11 Occ=2.000000D+00 E=-1.059963D+00
MO Center= -2.2D-01, -1.3D+00, -1.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.408802 11 O s 262 0.298442 11 O s
229 0.211834 10 C s 161 -0.187387 7 O s
165 -0.148432 7 O s 254 -0.141649 11 O s
233 0.106317 10 C s 225 -0.096231 10 C s
253 -0.091977 11 O s 260 0.091702 11 O py
Vector 12 Occ=2.000000D+00 E=-9.921384D-01
MO Center= 1.0D+00, 7.2D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.365557 4 N s 161 -0.281953 7 O s
165 -0.196419 7 O s 64 0.162546 3 C s
97 0.148799 4 N s 89 -0.122998 4 N s
190 0.122906 8 N s 133 -0.121574 6 C px
258 -0.121940 11 O s 129 -0.097887 6 C px
Vector 13 Occ=2.000000D+00 E=-9.404134D-01
MO Center= 7.3D-01, -3.7D-01, -4.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.419717 8 N s 93 -0.227704 4 N s
194 0.195331 8 N s 258 -0.175635 11 O s
186 -0.143562 8 N s 97 -0.125388 4 N s
262 -0.115877 11 O s 134 -0.095460 6 C py
185 -0.094139 8 N s 230 0.086830 10 C px
Vector 14 Occ=2.000000D+00 E=-8.304833D-01
MO Center= -9.3D-01, 4.8D-01, 6.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335408 2 C s 64 0.226796 3 C s
6 0.195427 1 C s 14 0.139714 1 C s
93 -0.139600 4 N s 39 0.137285 2 C s
43 -0.129267 2 C s 31 -0.127753 2 C s
229 0.105590 10 C s 30 -0.086089 2 C s
Vector 15 Occ=2.000000D+00 E=-7.275712D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309799 1 C s 64 -0.263598 3 C s
132 0.162398 6 C s 94 0.140426 4 N px
10 0.119337 1 C s 2 -0.114330 1 C s
161 -0.101317 7 O s 68 -0.099331 3 C s
36 -0.094657 2 C px 90 0.094741 4 N px
Vector 16 Occ=2.000000D+00 E=-6.915158D-01
MO Center= -3.3D-01, 1.5D-01, 2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209923 10 C s 6 0.202129 1 C s
35 -0.120501 2 C s 64 0.113915 3 C s
95 0.113568 4 N py 190 0.112468 8 N s
191 0.111246 8 N px 215 0.110488 9 H s
231 -0.099302 10 C py 132 -0.094093 6 C s
Vector 17 Occ=2.000000D+00 E=-6.755975D-01
MO Center= 5.9D-01, -3.4D-04, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234343 6 C s 229 -0.213152 10 C s
191 0.168417 8 N px 258 0.146596 11 O s
192 0.142767 8 N py 95 -0.134660 4 N py
64 0.129351 3 C s 262 0.126854 11 O s
118 -0.122598 5 H s 187 0.111551 8 N px
Vector 18 Occ=2.000000D+00 E=-5.841618D-01
MO Center= -1.0D-01, 6.7D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.217586 4 N px 35 0.199899 2 C s
65 -0.186035 3 C px 90 0.147384 4 N px
6 -0.137851 1 C s 61 -0.130748 3 C px
118 0.124819 5 H s 191 0.102092 8 N px
98 0.100651 4 N px 215 0.100068 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777986D-01
MO Center= -3.5D-02, 1.4D-01, 6.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165893 6 C py 230 0.164322 10 C px
95 -0.162450 4 N py 37 0.160354 2 C py
191 -0.142556 8 N px 130 0.114390 6 C py
91 -0.111247 4 N py 226 0.111674 10 C px
33 0.110216 2 C py 64 0.110352 3 C s
Vector 20 Occ=2.000000D+00 E=-5.337284D-01
MO Center= 4.0D-01, 3.5D-01, -1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215289 8 N py 215 -0.175757 9 H s
66 0.148838 3 C py 188 0.147644 8 N py
313 0.136679 15 H s 214 -0.129061 9 H s
95 0.125919 4 N py 65 -0.110596 3 C px
118 0.109578 5 H s 312 0.109279 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948244D-01
MO Center= 7.3D-01, 1.1D-01, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198160 6 C pz 96 0.173311 4 N pz
193 0.173967 8 N pz 197 0.142110 8 N pz
100 0.140265 4 N pz 131 0.131587 6 C pz
232 0.126845 10 C pz 164 0.123238 7 O pz
92 0.113834 4 N pz 189 0.114274 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854221D-01
MO Center= -9.6D-02, 1.1D-01, 7.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179684 11 O s 262 -0.179562 11 O s
66 0.172080 3 C py 260 0.166239 11 O py
229 0.146959 10 C s 313 0.139646 15 H s
62 0.125991 3 C py 165 -0.124596 7 O s
132 0.120132 6 C s 95 -0.119067 4 N py
Vector 23 Occ=2.000000D+00 E=-4.547012D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299187 7 O px 165 0.291509 7 O s
161 0.227108 7 O s 158 0.215001 7 O px
133 -0.205623 6 C px 166 0.194976 7 O px
129 -0.140700 6 C px 14 0.137088 1 C s
132 -0.130596 6 C s 43 -0.116675 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414602D-01
MO Center= -1.1D+00, -1.0D+00, 6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243454 11 O s 260 0.233067 11 O py
231 -0.180999 10 C py 258 -0.173643 11 O s
256 0.167032 11 O py 264 0.150283 11 O py
259 0.146315 11 O px 8 0.130592 1 C py
227 -0.122885 10 C py 255 0.104162 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385934D-01
MO Center= -1.4D+00, -5.4D-02, 7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218174 1 C pz 5 0.155836 1 C pz
303 -0.153367 14 H s 293 0.145346 13 H s
13 0.137367 1 C pz 135 -0.129715 6 C pz
38 0.118127 2 C pz 164 -0.116471 7 O pz
302 -0.108366 14 H s 232 0.104528 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180752D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249040 1 C px 36 -0.239765 2 C px
3 0.171344 1 C px 32 -0.162609 2 C px
40 -0.139967 2 C px 11 0.138106 1 C px
35 0.109012 2 C s 94 -0.102486 4 N px
230 0.093506 10 C px 43 0.092537 2 C s
Vector 27 Occ=2.000000D+00 E=-4.103571D-01
MO Center= -7.4D-01, -6.1D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212222 11 O pz 232 0.200258 10 C pz
265 0.176585 11 O pz 96 -0.146857 4 N pz
257 0.144626 11 O pz 9 -0.143755 1 C pz
193 0.137263 8 N pz 228 0.134447 10 C pz
236 0.121529 10 C pz 100 -0.118631 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012060D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245384 1 C py 283 0.217913 12 H s
4 0.176418 1 C py 282 0.154572 12 H s
12 0.151447 1 C py 231 0.131074 10 C py
284 0.121950 12 H s 293 -0.109812 13 H s
37 -0.107801 2 C py 259 -0.105864 11 O px
Vector 29 Occ=2.000000D+00 E=-3.716787D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209157 4 N pz 164 -0.201238 7 O pz
67 0.194692 3 C pz 100 0.180298 4 N pz
168 -0.168866 7 O pz 71 0.138947 3 C pz
92 0.137563 4 N pz 160 -0.137313 7 O pz
63 0.129131 3 C pz 135 -0.118896 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.091106D-01
MO Center= 1.9D+00, -4.4D-02, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361216 7 O py 167 0.324009 7 O py
159 0.250929 7 O py 151 0.150020 6 C dxy
259 -0.130652 11 O px 190 0.129011 8 N s
263 -0.116539 11 O px 260 0.105069 11 O py
255 -0.091188 11 O px 264 0.089698 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009525D-01
MO Center= 8.0D-01, -9.2D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304198 8 N pz 197 0.280770 8 N pz
261 -0.239111 11 O pz 164 -0.216041 7 O pz
265 -0.209360 11 O pz 189 0.200835 8 N pz
168 -0.187977 7 O pz 257 -0.163309 11 O pz
160 -0.147766 7 O pz 201 0.075282 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.808853D-01
MO Center= -2.0D-01, -1.4D+00, -3.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327116 11 O px 263 0.305578 11 O px
255 0.227873 11 O px 163 0.183019 7 O py
167 0.171623 7 O py 260 -0.154408 11 O py
264 -0.143460 11 O py 191 0.127920 8 N px
159 0.126638 7 O py 256 -0.106799 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558906D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243308 2 C pz 96 -0.226877 4 N pz
100 -0.227991 4 N pz 42 0.208129 2 C pz
71 0.163673 3 C pz 34 0.160371 2 C pz
67 0.160501 3 C pz 164 0.159667 7 O pz
92 -0.150701 4 N pz 168 0.146907 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.694752D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.584740 2 C pz 75 -0.549979 3 C pz
71 -0.408347 3 C pz 236 0.280873 10 C pz
67 -0.264781 3 C pz 42 0.243806 2 C pz
104 0.222505 4 N pz 232 0.207671 10 C pz
17 -0.193824 1 C pz 265 -0.186375 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.475025D-02
MO Center= -3.2D-03, 2.9D+00, 2.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.422451 1 C s 315 -2.388033 15 H s
237 1.642213 10 C s 74 1.516127 3 C py
43 -1.393677 2 C s 120 -1.056739 5 H s
44 0.987179 2 C px 72 0.612708 3 C s
239 0.603407 10 C py 73 -0.548761 3 C px
Vector 36 Occ=0.000000D+00 E=-5.709996D-03
MO Center= 8.9D-01, 2.0D-02, -5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.624798 2 C pz 139 0.533935 6 C pz
135 0.333528 6 C pz 75 -0.323816 3 C pz
240 -0.317835 10 C pz 236 -0.303588 10 C pz
168 -0.250986 7 O pz 131 0.220111 6 C pz
172 -0.214134 7 O pz 42 0.209186 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.259374D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.718558 1 C s 43 -4.956091 2 C s
237 2.680071 10 C s 285 -1.593306 12 H s
305 -1.224547 14 H s 295 -1.212659 13 H s
120 1.157778 5 H s 72 -1.037899 3 C s
239 0.900259 10 C py 44 0.837390 2 C px
Vector 38 Occ=0.000000D+00 E= 4.509208D-03
MO Center= 5.9D-01, -7.3D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847127 2 C s 217 -1.644541 9 H s
315 1.640459 15 H s 101 1.480337 4 N s
14 -1.358279 1 C s 140 -1.358336 6 C s
44 -1.333641 2 C px 237 -1.106170 10 C s
285 1.099089 12 H s 238 0.848762 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562044D-02
MO Center= -3.1D-01, 3.4D-01, -4.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.855016 1 C s 43 -3.727525 2 C s
315 3.262318 15 H s 217 1.982644 9 H s
120 -1.892029 5 H s 72 -1.692674 3 C s
74 -1.615970 3 C py 305 -1.604788 14 H s
295 -1.382358 13 H s 198 1.186747 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830869D-02
MO Center= -1.6D+00, 2.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.979411 13 H s 305 -1.920892 14 H s
75 1.126845 3 C pz 46 -0.982332 2 C pz
240 0.547584 10 C pz 143 0.543846 6 C pz
104 -0.428184 4 N pz 43 0.417934 2 C s
201 -0.334544 8 N pz 315 -0.314177 15 H s
Vector 41 Occ=0.000000D+00 E= 3.740372D-02
MO Center= -1.2D+00, 7.6D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.064213 1 C s 43 -10.013205 2 C s
237 4.975353 10 C s 44 3.241258 2 C px
315 3.119779 15 H s 285 -3.101238 12 H s
15 2.492822 1 C px 45 2.218886 2 C py
72 -2.045325 3 C s 101 -2.055086 4 N s
Vector 42 Occ=0.000000D+00 E= 4.654032D-02
MO Center= -7.3D-01, 3.6D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.350472 1 C s 285 4.077540 12 H s
43 -3.883341 2 C s 237 3.130020 10 C s
315 -2.433769 15 H s 44 2.308374 2 C px
198 -1.850679 8 N s 15 1.770110 1 C px
295 -1.670276 13 H s 239 1.427850 10 C py
Vector 43 Occ=0.000000D+00 E= 5.321741D-02
MO Center= -1.2D+00, 1.8D-01, 3.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.218604 14 H s 295 3.132238 13 H s
46 1.740594 2 C pz 17 -1.730910 1 C pz
75 -1.310601 3 C pz 240 -1.003984 10 C pz
143 -0.981950 6 C pz 201 0.581474 8 N pz
104 0.401485 4 N pz 71 0.170256 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.809338D-02
MO Center= -4.5D-01, 2.9D-01, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.533645 1 C pz 295 -1.367853 13 H s
75 1.273963 3 C pz 305 1.070425 14 H s
143 -0.946900 6 C pz 240 -0.836326 10 C pz
46 -0.810487 2 C pz 315 -0.564715 15 H s
43 0.526185 2 C s 285 0.447795 12 H s
Vector 45 Occ=0.000000D+00 E= 7.215260D-02
MO Center= 5.1D-01, 2.9D-01, -1.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.753772 15 H s 43 -5.199053 2 C s
285 -4.115848 12 H s 72 -3.108556 3 C s
74 -3.120912 3 C py 101 2.783532 4 N s
141 2.731150 6 C px 14 2.240242 1 C s
44 1.568334 2 C px 198 1.544530 8 N s
Vector 46 Occ=0.000000D+00 E= 7.380695D-02
MO Center= -6.2D-01, 7.7D-01, 4.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.126644 2 C s 14 -18.270915 1 C s
237 -8.578113 10 C s 44 -8.415525 2 C px
72 6.026444 3 C s 15 -4.913369 1 C px
73 3.174759 3 C px 101 -3.087414 4 N s
45 -3.064181 2 C py 140 2.903139 6 C s
Vector 47 Occ=0.000000D+00 E= 8.230221D-02
MO Center= -1.1D+00, 9.4D-01, 9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.678649 1 C s 43 -15.552525 2 C s
237 8.895069 10 C s 44 7.705227 2 C px
315 -7.606851 15 H s 74 7.159286 3 C py
15 5.493781 1 C px 239 5.216707 10 C py
140 -5.066444 6 C s 45 2.123052 2 C py
Vector 48 Occ=0.000000D+00 E= 9.320546D-02
MO Center= -5.7D-01, 1.8D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.942888 6 C s 315 -4.838957 15 H s
74 4.476858 3 C py 73 -3.017826 3 C px
120 -2.789194 5 H s 101 -2.391328 4 N s
72 2.245078 3 C s 238 -1.921239 10 C px
237 1.833911 10 C s 44 1.662949 2 C px
Vector 49 Occ=0.000000D+00 E= 9.827891D-02
MO Center= -7.8D-01, 2.7D-01, 3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.923736 1 C pz 46 -1.088290 2 C pz
294 -1.021644 13 H s 304 0.987853 14 H s
295 -0.954918 13 H s 305 0.774852 14 H s
236 -0.447590 10 C pz 139 -0.408048 6 C pz
13 0.381625 1 C pz 201 0.381462 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085192D-01
MO Center= 5.3D-02, -4.0D-01, -3.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.829378 8 N s 73 7.004402 3 C px
101 -7.011576 4 N s 43 5.552237 2 C s
14 -5.293801 1 C s 140 -5.228708 6 C s
237 -5.001344 10 C s 120 -4.128116 5 H s
45 4.076383 2 C py 217 3.155543 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127156D-01
MO Center= 7.4D-02, -5.2D-01, -9.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.895963 14 H s 240 2.656976 10 C pz
295 -2.669183 13 H s 143 -1.679474 6 C pz
17 1.652666 1 C pz 46 -1.535948 2 C pz
75 0.892349 3 C pz 14 -0.671072 1 C s
43 0.564487 2 C s 238 0.516835 10 C px
Vector 52 Occ=0.000000D+00 E= 1.141169D-01
MO Center= -1.9D+00, 2.0D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.032525 1 C s 43 -9.332732 2 C s
238 -6.295491 10 C px 285 -4.012094 12 H s
237 3.873264 10 C s 217 3.763199 9 H s
198 3.703396 8 N s 45 3.523817 2 C py
295 -2.673948 13 H s 305 -2.440762 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198287D-01
MO Center= 2.8D-01, 3.4D-01, 5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.233533 1 C s 140 -7.421562 6 C s
73 6.115109 3 C px 237 4.641673 10 C s
141 4.281224 6 C px 142 -4.240607 6 C py
74 3.386557 3 C py 72 2.811498 3 C s
315 -2.653858 15 H s 266 -2.165545 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223336D-01
MO Center= -1.1D+00, 5.8D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.547916 1 C pz 295 -4.199004 13 H s
305 4.174465 14 H s 43 -1.717034 2 C s
46 -1.450079 2 C pz 143 1.175282 6 C pz
140 1.066555 6 C s 75 -0.888041 3 C pz
304 0.851767 14 H s 294 -0.816860 13 H s
Vector 55 Occ=0.000000D+00 E= 1.266626D-01
MO Center= -3.3D-01, -4.0D-01, 5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.487948 2 C s 14 -13.831394 1 C s
238 9.506711 10 C px 45 -9.200083 2 C py
44 -7.651792 2 C px 142 5.395483 6 C py
72 4.607134 3 C s 15 -4.314253 1 C px
285 -3.802790 12 H s 237 -3.243103 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335425D-01
MO Center= 1.4D-01, -1.8D-01, -2.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.411970 1 C s 140 -7.630514 6 C s
315 4.487951 15 H s 141 4.338594 6 C px
73 4.292071 3 C px 237 4.106847 10 C s
120 -3.556653 5 H s 238 3.385651 10 C px
16 -3.201301 1 C py 305 -2.999730 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417244D-01
MO Center= 9.5D-02, 8.6D-01, 9.9D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.827101 2 C s 14 -10.995693 1 C s
315 -8.826044 15 H s 72 8.681904 3 C s
74 5.499937 3 C py 103 -5.344275 4 N py
217 -4.158812 9 H s 68 -3.912012 3 C s
142 -3.634515 6 C py 285 3.522567 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442242D-01
MO Center= -9.9D-01, -4.7D-02, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.749419 2 C pz 240 -3.566344 10 C pz
75 -3.226284 3 C pz 17 -2.490652 1 C pz
143 0.720725 6 C pz 44 0.617517 2 C px
42 -0.449736 2 C pz 305 -0.370927 14 H s
295 0.364497 13 H s 14 0.317286 1 C s
Vector 59 Occ=0.000000D+00 E= 1.532911D-01
MO Center= -1.4D+00, 4.0D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.416115 2 C s 14 11.723486 1 C s
140 7.771421 6 C s 285 -6.678298 12 H s
16 4.789284 1 C py 73 4.629544 3 C px
72 -4.406212 3 C s 315 3.883253 15 H s
101 -3.080921 4 N s 237 2.856416 10 C s
Vector 60 Occ=0.000000D+00 E= 1.615882D-01
MO Center= -9.3D-01, 7.8D-01, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.994508 2 C s 285 -6.965654 12 H s
315 6.521718 15 H s 74 -6.390064 3 C py
14 -5.774113 1 C s 140 -5.474524 6 C s
15 -4.889743 1 C px 142 -4.102847 6 C py
101 3.862551 4 N s 102 3.568301 4 N px
Vector 61 Occ=0.000000D+00 E= 1.727907D-01
MO Center= -7.1D-01, -2.3D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.317721 2 C s 14 -20.829047 1 C s
44 -11.156374 2 C px 237 -10.138521 10 C s
239 -6.613827 10 C py 15 -5.751055 1 C px
140 5.559158 6 C s 72 5.340050 3 C s
142 -5.349591 6 C py 74 -4.067123 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738372D-01
MO Center= -1.4D+00, 1.1D-01, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.419215 2 C s 305 -5.335585 14 H s
14 -5.297222 1 C s 295 4.882265 13 H s
17 -4.013687 1 C pz 44 -3.175299 2 C px
237 -2.711953 10 C s 104 -2.011328 4 N pz
46 1.989199 2 C pz 240 -1.869128 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.809728D-01
MO Center= -5.0D-01, -1.3D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.416868 1 C s 43 -11.481999 2 C s
238 8.690909 10 C px 45 7.209653 2 C py
198 -6.944301 8 N s 15 6.314966 1 C px
16 -5.847900 1 C py 237 5.253972 10 C s
285 5.097956 12 H s 142 -3.640509 6 C py
Vector 64 Occ=0.000000D+00 E= 1.961975D-01
MO Center= -5.2D-01, 3.9D-01, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.383183 2 C s 14 38.763698 1 C s
44 21.504946 2 C px 237 19.984942 10 C s
15 8.629161 1 C px 45 7.018327 2 C py
238 -6.785036 10 C px 72 -6.536113 3 C s
239 6.381871 10 C py 101 -5.099617 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980394D-01
MO Center= 4.7D-01, 4.5D-01, -7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.437012 4 N s 140 -7.564900 6 C s
198 6.912930 8 N s 14 -5.144243 1 C s
136 -5.161042 6 C s 73 -4.686500 3 C px
74 4.547496 3 C py 315 -4.208433 15 H s
43 3.961880 2 C s 39 3.165213 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999904D-01
MO Center= -1.2D+00, 1.0D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.332991 2 C s 14 5.253038 1 C s
44 3.089616 2 C px 237 2.857431 10 C s
294 -2.265146 13 H s 304 2.193788 14 H s
75 -2.017656 3 C pz 240 1.790210 10 C pz
104 1.602000 4 N pz 201 -1.561665 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055685D-01
MO Center= -1.4D+00, 1.8D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.591496 1 C s 43 -67.387039 2 C s
237 31.714105 10 C s 44 29.165432 2 C px
15 14.866514 1 C px 72 -14.136941 3 C s
45 13.284119 2 C py 140 -11.689278 6 C s
239 5.284656 10 C py 199 5.174177 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117784D-01
MO Center= -1.6D-02, 2.8D-01, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.811878 6 C s 14 14.588032 1 C s
238 11.411967 10 C px 73 9.862412 3 C px
237 7.147284 10 C s 72 6.768011 3 C s
198 -6.111436 8 N s 15 6.050523 1 C px
74 5.922150 3 C py 102 5.677942 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127074D-01
MO Center= 8.7D-01, -1.3D-01, -4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.356688 1 C s 201 -3.055476 8 N pz
46 -2.658594 2 C pz 43 -2.423657 2 C s
104 -2.386438 4 N pz 240 2.395574 10 C pz
143 2.052554 6 C pz 75 1.834692 3 C pz
237 1.591222 10 C s 295 -1.585957 13 H s
Vector 70 Occ=0.000000D+00 E= 2.344833D-01
MO Center= 3.1D-02, 7.7D-01, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.786992 1 C s 43 -20.300901 2 C s
140 -17.186928 6 C s 73 8.521220 3 C px
44 6.718210 2 C px 45 6.741965 2 C py
15 6.604938 1 C px 72 -6.193782 3 C s
198 6.094623 8 N s 315 5.957778 15 H s
Vector 71 Occ=0.000000D+00 E= 2.410567D-01
MO Center= 1.1D-01, 9.6D-02, 7.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.040483 4 N s 74 5.902387 3 C py
315 -5.309557 15 H s 73 -4.649738 3 C px
14 -4.413616 1 C s 136 -4.019978 6 C s
45 -3.414799 2 C py 238 -2.486596 10 C px
198 2.218453 8 N s 44 1.885646 2 C px
Vector 72 Occ=0.000000D+00 E= 2.437413D-01
MO Center= -4.9D-01, -1.2D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.681074 1 C s 43 -21.456725 2 C s
73 8.555513 3 C px 44 7.687233 2 C px
45 7.698346 2 C py 237 7.254581 10 C s
140 -6.613397 6 C s 200 -6.403778 8 N py
15 6.361016 1 C px 238 -5.901422 10 C px
Vector 73 Occ=0.000000D+00 E= 2.609067D-01
MO Center= -8.7D-02, 3.6D-01, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.260069 2 C s 14 -12.792515 1 C s
140 -8.717348 6 C s 238 6.851153 10 C px
198 -5.810452 8 N s 237 -5.786201 10 C s
74 -5.424552 3 C py 44 -4.741249 2 C px
285 4.290211 12 H s 72 3.876521 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630771D-01
MO Center= 1.5D+00, -3.9D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.226603 2 C pz 240 -1.983225 10 C pz
172 1.889928 7 O pz 143 -1.838400 6 C pz
17 -1.541076 1 C pz 295 1.306973 13 H s
269 1.238940 11 O pz 43 -1.223634 2 C s
305 -1.181517 14 H s 44 1.064348 2 C px
Vector 75 Occ=0.000000D+00 E= 2.715205D-01
MO Center= 7.0D-01, -2.3D-01, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.550882 2 C s 14 -15.026274 1 C s
44 -12.123515 2 C px 198 9.806114 8 N s
237 -9.362663 10 C s 238 6.917206 10 C px
45 -6.398639 2 C py 101 -6.306795 4 N s
140 -5.645780 6 C s 73 5.099620 3 C px
Vector 76 Occ=0.000000D+00 E= 2.866109D-01
MO Center= 8.6D-01, 7.0D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.214115 4 N s 198 -9.973728 8 N s
238 6.916475 10 C px 74 -6.233922 3 C py
72 -6.077586 3 C s 73 -5.341086 3 C px
315 5.241080 15 H s 43 -4.459788 2 C s
103 3.680440 4 N py 102 -3.615633 4 N px
Vector 77 Occ=0.000000D+00 E= 2.982049D-01
MO Center= 5.0D-01, 8.5D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.071178 8 N s 74 -13.318988 3 C py
315 11.131549 15 H s 14 -9.727787 1 C s
103 8.790007 4 N py 237 -7.899234 10 C s
238 -6.032304 10 C px 45 4.832436 2 C py
119 -4.534379 5 H s 142 4.325512 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031395D-01
MO Center= -4.4D-01, -7.6D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.444591 1 C s 238 8.960617 10 C px
198 -6.477366 8 N s 74 5.712280 3 C py
216 5.392104 9 H s 200 5.030551 8 N py
15 4.677846 1 C px 237 4.625858 10 C s
199 -4.508865 8 N px 239 4.269782 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043333D-01
MO Center= -2.2D-01, -1.3D+00, 9.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.896724 3 C px 140 -9.768487 6 C s
14 9.079569 1 C s 101 -8.300904 4 N s
45 8.060990 2 C py 233 -6.184951 10 C s
239 -6.215810 10 C py 136 -5.665728 6 C s
200 5.349614 8 N py 141 5.277433 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176790D-01
MO Center= 5.5D-02, -7.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.595834 2 C px 43 -5.078941 2 C s
101 -4.817008 4 N s 140 -4.068975 6 C s
240 -4.008343 10 C pz 10 -3.714539 1 C s
14 3.597032 1 C s 103 -3.176935 4 N py
119 2.960199 5 H s 15 2.915288 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187528D-01
MO Center= -1.5D-01, -2.0D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.501293 2 C px 43 -8.008727 2 C s
101 -6.351540 4 N s 140 -5.380182 6 C s
14 5.246588 1 C s 10 -4.893865 1 C s
103 -4.688748 4 N py 119 4.321401 5 H s
15 3.953359 1 C px 237 3.590090 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283569D-01
MO Center= 1.5D-01, 1.4D-01, 2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.290990 1 C s 43 -16.673264 2 C s
237 9.252947 10 C s 142 7.886912 6 C py
199 6.498522 8 N px 72 -5.509519 3 C s
102 -5.225943 4 N px 39 -4.340307 2 C s
10 3.860275 1 C s 103 -3.828136 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412700D-01
MO Center= 1.2D+00, -8.9D-02, -7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.600841 1 C s 140 -25.910619 6 C s
43 -22.540714 2 C s 44 19.601777 2 C px
237 18.445530 10 C s 141 11.132193 6 C px
15 6.652996 1 C px 45 5.539335 2 C py
39 -4.456546 2 C s 238 4.226901 10 C px
Vector 84 Occ=0.000000D+00 E= 3.574715D-01
MO Center= 3.1D-01, -1.2D-01, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.795128 2 C s 14 -15.157051 1 C s
238 12.174361 10 C px 72 7.898279 3 C s
140 -6.642662 6 C s 102 5.810217 4 N px
44 -5.717378 2 C px 200 5.527142 8 N py
169 -5.285611 7 O s 74 5.120460 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645087D-01
MO Center= -4.7D-01, -4.5D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.947576 11 O s 74 7.778987 3 C py
200 -7.077085 8 N py 14 6.539159 1 C s
198 5.655662 8 N s 45 -5.548033 2 C py
103 -5.534030 4 N py 216 -5.323480 9 H s
142 4.927901 6 C py 237 4.907418 10 C s
Vector 86 Occ=0.000000D+00 E= 3.701766D-01
MO Center= 1.5D-01, -3.1D-01, 2.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.409621 2 C s 14 -14.921079 1 C s
103 -9.728769 4 N py 44 -9.342799 2 C px
200 -8.302123 8 N py 237 -7.833330 10 C s
45 -6.529081 2 C py 238 6.239525 10 C px
72 5.751962 3 C s 198 -5.361245 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959318D-01
MO Center= 2.6D-01, -2.3D-01, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.173516 2 C s 74 -6.958866 3 C py
169 -5.987297 7 O s 73 5.665681 3 C px
315 5.567552 15 H s 44 -5.362044 2 C px
239 -5.047317 10 C py 266 -4.604126 11 O s
198 3.860203 8 N s 39 -3.735518 2 C s
Vector 88 Occ=0.000000D+00 E= 4.205837D-01
MO Center= 2.6D-01, -4.1D-01, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.852768 2 C s 14 36.515193 1 C s
44 17.334944 2 C px 237 16.395724 10 C s
169 10.540910 7 O s 72 -9.461824 3 C s
15 8.006646 1 C px 140 -7.771383 6 C s
45 6.602703 2 C py 266 -5.852494 11 O s
Vector 89 Occ=0.000000D+00 E= 4.238915D-01
MO Center= -2.0D+00, 4.9D-01, 8.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.334974 2 C s 14 -6.488000 1 C s
44 -3.271871 2 C px 17 -3.112059 1 C pz
237 -2.917460 10 C s 305 -2.087515 14 H s
72 2.006298 3 C s 295 1.969446 13 H s
294 1.890409 13 H s 304 -1.855154 14 H s
Vector 90 Occ=0.000000D+00 E= 4.479043D-01
MO Center= -7.3D-01, 4.4D-01, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.707360 2 C s 14 -9.065884 1 C s
68 -8.818353 3 C s 233 8.791335 10 C s
72 6.530468 3 C s 101 6.447263 4 N s
198 -5.609776 8 N s 39 5.409366 2 C s
44 -5.099435 2 C px 103 -4.851128 4 N py
Vector 91 Occ=0.000000D+00 E= 4.538231D-01
MO Center= -1.1D+00, -1.8D-01, 8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.346994 1 C s 43 -47.395287 2 C s
237 23.343507 10 C s 44 20.474900 2 C px
140 -11.853797 6 C s 15 11.297149 1 C px
45 10.798528 2 C py 39 9.307196 2 C s
72 -7.921139 3 C s 68 -7.326317 3 C s
Vector 92 Occ=0.000000D+00 E= 4.615375D-01
MO Center= 5.6D-01, 2.0D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.929843 3 C s 199 7.776644 8 N px
233 7.134037 10 C s 10 -5.255855 1 C s
102 4.354111 4 N px 73 4.264799 3 C px
266 4.081334 11 O s 119 -3.778678 5 H s
140 -3.785379 6 C s 169 -3.628659 7 O s
Vector 93 Occ=0.000000D+00 E= 4.713559D-01
MO Center= -1.0D+00, 4.4D-01, 5.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.271307 2 C s 68 2.193474 3 C s
17 -1.893358 1 C pz 14 -1.797112 1 C s
136 -1.533791 6 C s 295 1.434780 13 H s
198 1.345137 8 N s 305 -1.298063 14 H s
44 -1.271865 2 C px 10 -1.063407 1 C s
Vector 94 Occ=0.000000D+00 E= 4.877669D-01
MO Center= -2.0D+00, 9.5D-03, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.974069 1 C s 43 -12.367618 2 C s
238 -6.786785 10 C px 136 -6.664710 6 C s
266 -5.775703 11 O s 237 5.227675 10 C s
233 4.946805 10 C s 16 4.635893 1 C py
44 4.492477 2 C px 285 -4.368538 12 H s
Vector 95 Occ=0.000000D+00 E= 5.077500D-01
MO Center= -6.8D-01, 2.4D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.535580 2 C s 39 6.152757 2 C s
102 3.846765 4 N px 140 -3.856868 6 C s
238 3.836483 10 C px 73 3.638468 3 C px
69 3.525917 3 C px 101 -3.165147 4 N s
44 -3.076162 2 C px 41 2.950821 2 C py
Vector 96 Occ=0.000000D+00 E= 5.185472D-01
MO Center= -1.7D+00, 1.0D-01, 7.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.618833 2 C s 46 -3.188423 2 C pz
17 2.367911 1 C pz 13 -2.283922 1 C pz
305 2.062979 14 H s 295 -2.030368 13 H s
14 -1.997915 1 C s 44 -1.893972 2 C px
304 -1.823552 14 H s 240 1.575866 10 C pz
Vector 97 Occ=0.000000D+00 E= 5.237457D-01
MO Center= -9.8D-01, 1.2D+00, 2.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.577981 2 C s 14 -2.127391 1 C s
71 1.763806 3 C pz 304 1.457360 14 H s
294 -1.345656 13 H s 75 -1.144380 3 C pz
44 -1.132332 2 C px 237 -0.928208 10 C s
13 0.907569 1 C pz 136 -0.803840 6 C s
Vector 98 Occ=0.000000D+00 E= 5.300526D-01
MO Center= -4.5D-01, 1.4D-01, 7.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.617575 2 C s 14 -18.352214 1 C s
44 -11.498118 2 C px 136 -9.884559 6 C s
237 -8.815379 10 C s 45 -6.714721 2 C py
101 6.557052 4 N s 200 6.498384 8 N py
140 -6.377233 6 C s 198 6.326593 8 N s
Vector 99 Occ=0.000000D+00 E= 5.361936D-01
MO Center= -5.3D-01, 8.8D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.470501 10 C s 73 -9.085493 3 C px
101 8.517472 4 N s 140 7.904736 6 C s
68 -7.439542 3 C s 198 -7.354052 8 N s
136 6.283722 6 C s 314 -4.904417 15 H s
45 -4.649297 2 C py 103 4.654732 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573121D-01
MO Center= -2.1D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.762928 2 C s 14 -19.256651 1 C s
10 -19.117665 1 C s 237 -10.151155 10 C s
44 -8.335894 2 C px 101 -6.235204 4 N s
72 6.144710 3 C s 6 5.952715 1 C s
68 5.131056 3 C s 239 -4.880599 10 C py
Vector 101 Occ=0.000000D+00 E= 5.656657D-01
MO Center= -2.4D-01, -1.3D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.507639 2 C s 14 -11.328062 1 C s
101 -9.765200 4 N s 44 -9.233092 2 C px
198 -8.592131 8 N s 238 7.697411 10 C px
68 6.108201 3 C s 72 6.085141 3 C s
233 5.918730 10 C s 200 5.509986 8 N py
Vector 102 Occ=0.000000D+00 E= 5.735454D-01
MO Center= -8.2D-01, -3.8D-01, 4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.131923 1 C pz 305 -2.033827 14 H s
43 1.978645 2 C s 295 1.974150 13 H s
294 -1.524288 13 H s 236 1.347469 10 C pz
304 1.162996 14 H s 14 -1.126637 1 C s
46 -1.077551 2 C pz 44 -1.029871 2 C px
Vector 103 Occ=0.000000D+00 E= 5.840687D-01
MO Center= -4.5D-01, -6.5D-02, 1.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.421392 1 C pz 43 -2.364261 2 C s
46 -1.667239 2 C pz 304 1.603470 14 H s
139 1.565703 6 C pz 14 1.503532 1 C s
295 1.330714 13 H s 294 -1.293269 13 H s
305 -1.190242 14 H s 44 1.029588 2 C px
Vector 104 Occ=0.000000D+00 E= 5.916346D-01
MO Center= -1.3D+00, -1.3D-01, 9.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.162341 10 C s 198 -8.035374 8 N s
39 -6.914743 2 C s 12 3.359584 1 C py
136 3.277116 6 C s 238 2.906263 10 C px
229 -2.824449 10 C s 194 -2.641608 8 N s
140 2.314663 6 C s 284 -2.140951 12 H s
Vector 105 Occ=0.000000D+00 E= 6.001403D-01
MO Center= -7.7D-01, 1.7D+00, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.067355 3 C s 74 10.671877 3 C py
101 -8.340459 4 N s 14 7.705937 1 C s
237 7.719025 10 C s 43 -7.150284 2 C s
140 7.182436 6 C s 314 -6.917677 15 H s
315 -6.412423 15 H s 136 5.361929 6 C s
Vector 106 Occ=0.000000D+00 E= 6.111669D-01
MO Center= 2.0D-01, 2.2D-01, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.500688 10 C pz 43 1.278326 2 C s
139 1.156655 6 C pz 136 -1.069397 6 C s
199 -0.934804 8 N px 14 -0.919691 1 C s
102 0.846456 4 N px 101 0.772354 4 N s
42 -0.750651 2 C pz 74 0.750084 3 C py
Vector 107 Occ=0.000000D+00 E= 6.141326D-01
MO Center= -4.8D-01, 1.1D-01, 5.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.771930 6 C s 14 15.525872 1 C s
43 -15.476976 2 C s 39 -9.687310 2 C s
198 -8.237250 8 N s 237 7.888944 10 C s
10 7.247933 1 C s 45 6.263101 2 C py
101 -5.831743 4 N s 44 5.340690 2 C px
Vector 108 Occ=0.000000D+00 E= 6.234772D-01
MO Center= -8.1D-01, 3.2D-01, 1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.096641 2 C s 46 -1.992430 2 C pz
14 -1.869562 1 C s 42 1.874410 2 C pz
236 -1.198153 10 C pz 237 -0.962514 10 C s
44 -0.918933 2 C px 17 0.911364 1 C pz
136 -0.856932 6 C s 240 0.786303 10 C pz
Vector 109 Occ=0.000000D+00 E= 6.325981D-01
MO Center= 8.4D-01, 4.9D-01, 1.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.566150 2 C s 14 -13.787819 1 C s
136 -8.414606 6 C s 199 -8.331634 8 N px
102 7.684920 4 N px 237 -7.267975 10 C s
44 -7.161040 2 C px 142 -7.166635 6 C py
72 6.913418 3 C s 198 -5.921745 8 N s
Vector 110 Occ=0.000000D+00 E= 6.412731D-01
MO Center= 7.4D-01, 2.5D-01, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.394177 6 C s 39 9.918039 2 C s
10 -9.852182 1 C s 14 -8.321254 1 C s
140 7.713022 6 C s 169 -5.733402 7 O s
132 -5.607439 6 C s 238 -4.102507 10 C px
200 -3.533958 8 N py 304 3.416095 14 H s
Vector 111 Occ=0.000000D+00 E= 6.567949D-01
MO Center= 1.8D-01, 1.2D-01, -2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.054082 10 C s 43 12.623059 2 C s
68 8.915692 3 C s 101 -7.996625 4 N s
238 7.008584 10 C px 72 4.934549 3 C s
198 -4.435317 8 N s 44 -4.343437 2 C px
229 -4.357662 10 C s 199 4.222885 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692573D-01
MO Center= -6.2D-01, -2.7D-01, 5.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.601607 2 C s 10 9.374122 1 C s
266 -6.489088 11 O s 233 6.257055 10 C s
74 5.894377 3 C py 40 4.685075 2 C px
45 -4.085371 2 C py 68 4.020135 3 C s
234 -3.803913 10 C px 314 -3.619736 15 H s
Vector 113 Occ=0.000000D+00 E= 6.839740D-01
MO Center= -4.9D-01, -9.6D-02, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.438390 10 C s 39 10.717768 2 C s
14 -6.956739 1 C s 200 6.685462 8 N py
44 6.352305 2 C px 103 6.138856 4 N py
119 -5.595815 5 H s 216 4.969846 9 H s
140 -4.911290 6 C s 40 4.854063 2 C px
Vector 114 Occ=0.000000D+00 E= 6.913662D-01
MO Center= 3.5D-01, 8.7D-01, -2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.219956 2 C px 68 -2.082422 3 C s
39 2.059450 2 C s 233 -1.677463 10 C s
304 1.638516 14 H s 42 -1.550627 2 C pz
14 -1.330103 1 C s 13 1.248172 1 C pz
137 -1.190734 6 C px 140 -1.157497 6 C s
Vector 115 Occ=0.000000D+00 E= 6.963647D-01
MO Center= -3.6D-01, 2.8D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.384312 8 N py 216 7.888033 9 H s
68 7.225385 3 C s 103 6.704370 4 N py
238 6.640692 10 C px 119 -6.233255 5 H s
10 -5.571666 1 C s 101 5.594137 4 N s
44 -5.383920 2 C px 233 -5.328985 10 C s
Vector 116 Occ=0.000000D+00 E= 7.108122D-01
MO Center= 3.1D-01, -6.1D-01, -3.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.839225 2 C pz 201 1.718262 8 N pz
240 -1.544829 10 C pz 139 -1.033506 6 C pz
17 -0.979533 1 C pz 13 0.956152 1 C pz
295 0.866250 13 H s 305 -0.788567 14 H s
143 -0.741916 6 C pz 198 -0.679481 8 N s
Vector 117 Occ=0.000000D+00 E= 7.120904D-01
MO Center= 3.3D-01, -1.1D-01, -1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.736954 8 N s 39 7.911099 2 C s
140 -6.438955 6 C s 68 -5.586444 3 C s
41 5.403728 2 C py 101 -5.405244 4 N s
70 4.681485 3 C py 97 -4.692343 4 N s
10 -3.952687 1 C s 138 3.828556 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350662D-01
MO Center= 7.7D-01, 2.7D-01, -4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.701052 1 C s 43 -18.287620 2 C s
140 -13.681799 6 C s 237 12.818495 10 C s
44 11.249447 2 C px 198 -6.597579 8 N s
101 6.329879 4 N s 233 6.327470 10 C s
15 5.361854 1 C px 68 5.335306 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511764D-01
MO Center= 8.8D-02, -6.9D-02, 6.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.065179 2 C s 68 -12.725917 3 C s
43 12.236450 2 C s 198 -7.561488 8 N s
40 7.393615 2 C px 103 -7.378772 4 N py
97 6.866465 4 N s 235 -6.719505 10 C py
72 5.861869 3 C s 74 5.749106 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710578D-01
MO Center= 3.8D-01, 8.6D-03, -3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.227911 2 C pz 201 1.132738 8 N pz
240 -1.101094 10 C pz 17 -1.060020 1 C pz
154 0.968445 6 C dyz 198 -0.831218 8 N s
236 -0.820275 10 C pz 295 0.815140 13 H s
305 -0.760645 14 H s 251 0.669177 10 C dyz
Vector 121 Occ=0.000000D+00 E= 7.777099D-01
MO Center= 3.4D-01, 1.2D+00, -5.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.085349 4 N pz 100 -1.154596 4 N pz
42 1.105970 2 C pz 75 -1.076290 3 C pz
71 -1.025250 3 C pz 143 -0.901956 6 C pz
101 -0.761253 4 N s 236 -0.755891 10 C pz
201 0.746274 8 N pz 13 -0.736809 1 C pz
Vector 122 Occ=0.000000D+00 E= 7.917692D-01
MO Center= 4.6D-01, 6.3D-01, 2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.354637 8 N s 101 14.224843 4 N s
68 -9.801158 3 C s 103 -8.721134 4 N py
97 -8.111745 4 N s 233 5.878066 10 C s
45 -5.797250 2 C py 199 5.395267 8 N px
119 5.303500 5 H s 14 5.217468 1 C s
Vector 123 Occ=0.000000D+00 E= 8.104867D-01
MO Center= 1.1D-01, -2.4D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.547418 1 C s 43 -6.796110 2 C s
10 -4.069532 1 C s 101 -3.568085 4 N s
44 3.476529 2 C px 39 3.306766 2 C s
237 3.128627 10 C s 40 -2.572833 2 C px
97 2.446876 4 N s 233 -2.370067 10 C s
Vector 124 Occ=0.000000D+00 E= 8.122211D-01
MO Center= -1.8D-01, 3.9D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.362293 1 C s 43 -15.226109 2 C s
39 9.454028 2 C s 10 -9.004126 1 C s
44 7.843170 2 C px 237 7.811879 10 C s
101 -7.195149 4 N s 97 6.004642 4 N s
233 -5.825786 10 C s 136 -5.310371 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336832D-01
MO Center= -1.6D+00, 2.2D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.295390 10 C s 198 -1.024856 8 N s
101 0.987446 4 N s 97 -0.844379 4 N s
42 -0.758886 2 C pz 41 0.754413 2 C py
249 -0.744943 10 C dxz 84 -0.739880 3 C dxz
200 -0.674415 8 N py 86 -0.609834 3 C dyz
Vector 126 Occ=0.000000D+00 E= 8.407755D-01
MO Center= -2.3D-01, 1.1D-01, 2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.267522 2 C s 233 -10.755488 10 C s
140 -6.237286 6 C s 14 6.171642 1 C s
10 -4.869536 1 C s 97 4.594615 4 N s
73 4.278487 3 C px 41 -3.849070 2 C py
169 -3.827758 7 O s 200 3.790258 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584311D-01
MO Center= -2.9D-01, 6.0D-01, 1.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.855496 1 C s 69 -6.898343 3 C px
39 -6.505503 2 C s 138 5.970565 6 C py
234 5.519566 10 C px 198 5.464016 8 N s
41 -4.958493 2 C py 98 -4.519728 4 N px
40 4.171925 2 C px 43 4.089005 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931216D-01
MO Center= -6.9D-01, 2.5D-01, 4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.913752 6 C dxz 100 -0.887080 4 N pz
14 0.839175 1 C s 249 0.651263 10 C dxz
43 -0.637933 2 C s 104 0.625120 4 N pz
84 0.611993 3 C dxz 291 0.533849 12 H pz
194 0.498655 8 N s 143 -0.392307 6 C pz
Vector 129 Occ=0.000000D+00 E= 9.025150D-01
MO Center= 1.1D-01, -1.1D-01, -1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.854675 8 N s 10 8.555872 1 C s
97 7.844480 4 N s 266 6.028132 11 O s
262 5.610898 11 O s 235 5.547139 10 C py
233 -5.004767 10 C s 39 -4.521596 2 C s
138 -4.451112 6 C py 234 4.219968 10 C px
Vector 130 Occ=0.000000D+00 E= 9.174043D-01
MO Center= -4.0D-01, -9.3D-02, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.296493 8 N s 14 5.918707 1 C s
138 4.521706 6 C py 43 -4.166672 2 C s
237 4.006262 10 C s 97 -3.689021 4 N s
233 -3.616895 10 C s 40 3.490682 2 C px
234 -3.432062 10 C px 199 3.106588 8 N px
Vector 131 Occ=0.000000D+00 E= 9.469054D-01
MO Center= 8.9D-02, -2.7D-01, -6.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.229137 1 C s 43 -12.937201 2 C s
194 12.366234 8 N s 39 -9.794631 2 C s
234 -8.800904 10 C px 136 -7.664306 6 C s
137 7.508046 6 C px 44 6.864134 2 C px
140 -6.889257 6 C s 10 6.703250 1 C s
Vector 132 Occ=0.000000D+00 E= 9.672726D-01
MO Center= -1.2D+00, 5.1D-01, 9.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.923430 2 C pz 71 -1.508252 3 C pz
86 1.302852 3 C dyz 100 1.102610 4 N pz
236 -0.818605 10 C pz 13 -0.811794 1 C pz
197 0.587625 8 N pz 293 0.570947 13 H s
303 -0.572891 14 H s 17 0.537176 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926040D-01
MO Center= -8.8D-02, 2.4D-01, 5.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.006810 8 N pz 71 1.315432 3 C pz
154 1.308073 6 C dyz 100 -1.102917 4 N pz
13 0.932157 1 C pz 28 -0.898322 1 C dyz
249 -0.900861 10 C dxz 321 -0.798901 15 H pz
68 0.772039 3 C s 303 0.741276 14 H s
Vector 134 Occ=0.000000D+00 E= 9.989971D-01
MO Center= -5.9D-01, 7.0D-01, 4.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.902287 3 C s 97 -10.844455 4 N s
40 -9.397351 2 C px 39 -6.610144 2 C s
234 5.675746 10 C px 41 -5.242619 2 C py
43 4.999753 2 C s 70 -4.955736 3 C py
14 -4.137835 1 C s 169 -4.027200 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019160D+00
MO Center= -6.4D-01, 4.0D-01, 4.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.297045 10 C s 10 -8.169451 1 C s
97 -6.866125 4 N s 40 -6.688135 2 C px
136 6.565796 6 C s 69 6.332973 3 C px
41 6.206282 2 C py 68 5.739540 3 C s
235 4.325078 10 C py 102 3.338207 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046988D+00
MO Center= -6.7D-01, 1.2D-01, 5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 1.736547 10 C dyz 42 -1.364211 2 C pz
236 1.114124 10 C pz 28 1.040167 1 C dyz
57 0.845727 2 C dyz 100 0.795344 4 N pz
84 -0.755287 3 C dxz 152 0.749585 6 C dxz
26 0.717475 1 C dxz 293 0.667544 13 H s
Vector 137 Occ=0.000000D+00 E= 1.048517D+00
MO Center= -1.2D+00, -1.4D-01, 8.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.218171 2 C px 10 9.555727 1 C s
233 -8.283770 10 C s 194 6.727387 8 N s
68 -6.169540 3 C s 235 -5.207997 10 C py
39 4.350214 2 C s 70 4.327775 3 C py
43 -3.801713 2 C s 169 3.681507 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066595D+00
MO Center= 2.6D-01, -2.2D-01, -2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.770139 1 C pz 100 -1.448895 4 N pz
42 -1.201867 2 C pz 197 -1.103020 8 N pz
168 1.009893 7 O pz 265 0.974465 11 O pz
71 0.859140 3 C pz 139 0.841368 6 C pz
172 -0.838054 7 O pz 152 -0.826040 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094601D+00
MO Center= 3.9D-01, 3.7D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.491309 3 C s 40 -6.420801 2 C px
266 6.021636 11 O s 10 -5.714275 1 C s
70 -5.638746 3 C py 39 -5.477748 2 C s
169 -5.190683 7 O s 238 5.087040 10 C px
140 -4.871306 6 C s 235 4.814706 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105583D+00
MO Center= 3.6D-01, -6.1D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.261981 6 C s 39 -5.979580 2 C s
235 4.210835 10 C py 266 3.438369 11 O s
169 -3.019941 7 O s 141 2.643653 6 C px
140 -2.363952 6 C s 196 -2.356714 8 N py
239 2.218383 10 C py 41 2.129752 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109818D+00
MO Center= -8.7D-01, 1.5D-01, 1.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.272046 1 C pz 293 -1.537680 13 H s
303 1.469433 14 H s 100 1.417606 4 N pz
28 -1.336726 1 C dyz 17 -1.062564 1 C pz
265 0.908354 11 O pz 240 0.884791 10 C pz
152 0.830896 6 C dxz 269 -0.807556 11 O pz
Vector 142 Occ=0.000000D+00 E= 1.116975D+00
MO Center= 6.4D-01, 2.5D-01, -5.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.604886 10 C s 39 -8.002253 2 C s
235 4.442516 10 C py 40 -4.171195 2 C px
41 4.103380 2 C py 43 -3.791118 2 C s
262 -3.270341 11 O s 10 -3.211818 1 C s
165 2.778359 7 O s 198 -2.659304 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123190D+00
MO Center= -2.6D-02, 6.1D-01, 1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.433899 2 C s 13 -1.198374 1 C pz
68 -1.179846 3 C s 168 1.084054 7 O pz
84 -1.030538 3 C dxz 70 1.003175 3 C py
26 -0.975683 1 C dxz 100 0.965934 4 N pz
86 0.943393 3 C dyz 69 0.839671 3 C px
Vector 144 Occ=0.000000D+00 E= 1.135804D+00
MO Center= -2.2D-02, -2.0D-01, 3.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.378598 3 C s 43 6.433690 2 C s
41 -5.686742 2 C py 233 -5.401370 10 C s
39 -5.256686 2 C s 235 -5.086950 10 C py
70 -4.677877 3 C py 136 4.572477 6 C s
14 -4.136051 1 C s 99 3.991488 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140540D+00
MO Center= -1.9D-01, -1.0D+00, -6.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.410657 10 C s 136 9.135162 6 C s
194 -8.362548 8 N s 97 -8.040549 4 N s
266 -5.132496 11 O s 39 -4.858851 2 C s
137 -4.461273 6 C px 196 -3.672865 8 N py
41 3.519884 2 C py 43 3.445487 2 C s
Vector 146 Occ=0.000000D+00 E= 1.172329D+00
MO Center= 1.1D+00, 7.2D-02, -6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.423712 7 O pz 240 -1.348862 10 C pz
197 1.286778 8 N pz 46 1.184156 2 C pz
139 -1.189210 6 C pz 13 0.996581 1 C pz
172 -0.977335 7 O pz 43 0.966123 2 C s
100 0.950734 4 N pz 143 0.907453 6 C pz
Vector 147 Occ=0.000000D+00 E= 1.180388D+00
MO Center= 1.1D+00, 4.8D-02, -9.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.222976 2 C s 43 5.241485 2 C s
41 5.058509 2 C py 233 -4.434454 10 C s
194 4.388564 8 N s 69 4.203838 3 C px
73 3.658051 3 C px 169 -3.614405 7 O s
142 -3.425246 6 C py 102 3.335169 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189886D+00
MO Center= -6.4D-01, 2.7D-01, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.685422 1 C s 43 -19.063421 2 C s
136 -9.538466 6 C s 237 8.691735 10 C s
39 8.536264 2 C s 44 7.977562 2 C px
10 7.546189 1 C s 97 7.447796 4 N s
165 6.873728 7 O s 233 -6.470986 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190588D+00
MO Center= -1.0D+00, -1.0D+00, 1.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.726782 1 C s 43 -5.514696 2 C s
237 2.602309 10 C s 13 2.435929 1 C pz
44 2.441224 2 C px 233 -2.361584 10 C s
136 -2.334464 6 C s 39 2.304155 2 C s
10 2.251033 1 C s 97 1.986163 4 N s
Vector 150 Occ=0.000000D+00 E= 1.216249D+00
MO Center= -1.7D-01, 3.2D-01, 1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.289602 2 C s 14 20.704649 1 C s
136 11.223518 6 C s 237 10.333709 10 C s
44 9.404686 2 C px 97 -8.327459 4 N s
194 -7.266525 8 N s 233 6.974265 10 C s
10 5.781472 1 C s 41 5.355420 2 C py
Vector 151 Occ=0.000000D+00 E= 1.229892D+00
MO Center= -1.2D+00, -3.4D-01, 6.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.904898 2 C s 233 14.065010 10 C s
14 -12.859930 1 C s 10 -9.203705 1 C s
44 -7.266996 2 C px 41 6.846297 2 C py
235 6.879378 10 C py 237 -6.747940 10 C s
40 -5.442384 2 C px 238 5.101568 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234183D+00
MO Center= -9.4D-01, 1.4D-01, 3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.068392 2 C s 233 -3.020290 10 C s
43 2.246343 2 C s 14 -1.938056 1 C s
57 1.625175 2 C dyz 136 -1.546586 6 C s
68 -1.490014 3 C s 86 1.334032 3 C dyz
26 -1.293633 1 C dxz 97 1.215957 4 N s
Vector 153 Occ=0.000000D+00 E= 1.238887D+00
MO Center= -3.9D-01, 7.1D-02, 5.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.070719 2 C s 39 19.612772 2 C s
14 -17.207799 1 C s 233 -15.897201 10 C s
136 -13.082540 6 C s 97 9.538292 4 N s
44 -8.937190 2 C px 237 -8.853963 10 C s
68 -6.866611 3 C s 70 6.662338 3 C py
Vector 154 Occ=0.000000D+00 E= 1.255925D+00
MO Center= -7.0D-01, 2.0D-01, 3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.082067 10 C s 39 9.709640 2 C s
43 -7.269760 2 C s 14 6.038588 1 C s
68 -5.882678 3 C s 41 -5.198337 2 C py
235 -4.454493 10 C py 44 4.014036 2 C px
64 3.431049 3 C s 97 -3.414642 4 N s
Vector 155 Occ=0.000000D+00 E= 1.275960D+00
MO Center= -6.3D-01, 7.1D-01, 7.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.323805 3 C s 39 -12.240477 2 C s
70 -10.531829 3 C py 194 -10.514230 8 N s
40 -9.880666 2 C px 41 -9.480324 2 C py
97 -9.150341 4 N s 101 -9.124293 4 N s
234 6.490243 10 C px 98 6.327366 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281201D+00
MO Center= -6.7D-01, -1.2D-01, 5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.390441 2 C s 43 6.664818 2 C s
136 -6.624009 6 C s 262 -6.180814 11 O s
233 6.028338 10 C s 69 5.807296 3 C px
140 -5.696026 6 C s 238 5.688296 10 C px
98 5.646179 4 N px 97 -5.616335 4 N s
Vector 157 Occ=0.000000D+00 E= 1.303156D+00
MO Center= -1.0D+00, -5.3D-02, 6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.160616 1 C pz 55 1.607662 2 C dxz
57 -1.304838 2 C dyz 304 1.165473 14 H s
68 -1.094589 3 C s 97 1.060924 4 N s
294 -1.039878 13 H s 194 1.007227 8 N s
234 -0.955143 10 C px 210 0.802961 8 N dxz
Vector 158 Occ=0.000000D+00 E= 1.313653D+00
MO Center= -7.2D-01, -2.2D-01, 5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.916234 2 C s 136 -10.267098 6 C s
233 9.341359 10 C s 194 7.369874 8 N s
68 -5.573698 3 C s 196 5.098759 8 N py
235 -4.929695 10 C py 262 -4.487038 11 O s
43 3.978398 2 C s 70 3.785573 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340841D+00
MO Center= -5.7D-01, 3.9D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.570625 10 C s 43 10.971259 2 C s
68 -8.352249 3 C s 41 7.397672 2 C py
136 -5.906157 6 C s 165 5.394836 7 O s
14 -5.242250 1 C s 103 -4.688547 4 N py
69 4.382583 3 C px 44 -4.337824 2 C px
Vector 160 Occ=0.000000D+00 E= 1.351599D+00
MO Center= 1.2D-01, 1.3D-01, -1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.069301 2 C s 138 -5.475540 6 C py
69 4.808755 3 C px 99 -4.682391 4 N py
41 4.647805 2 C py 137 4.420899 6 C px
199 -4.353047 8 N px 233 -4.314370 10 C s
98 4.163305 4 N px 10 -3.835164 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373398D+00
MO Center= -2.6D-01, -5.1D-02, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.278759 1 C dyz 39 1.531874 2 C s
212 -1.235783 8 N dyz 26 -1.228024 1 C dxz
46 -1.017549 2 C pz 17 0.947213 1 C pz
210 -0.875406 8 N dxz 291 -0.807252 12 H pz
293 0.811208 13 H s 305 0.744072 14 H s
Vector 162 Occ=0.000000D+00 E= 1.379676D+00
MO Center= -2.9D-01, 5.8D-01, 1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.704511 6 C s 43 -9.122788 2 C s
262 7.869918 11 O s 233 6.681843 10 C s
235 6.675006 10 C py 68 -5.000965 3 C s
14 4.899270 1 C s 165 -4.557157 7 O s
40 -4.171021 2 C px 39 3.919253 2 C s
Vector 163 Occ=0.000000D+00 E= 1.396905D+00
MO Center= 4.2D-01, 9.7D-01, -6.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.243413 3 C s 233 -9.167130 10 C s
119 -6.131509 5 H s 102 5.506302 4 N px
195 -5.403054 8 N px 234 -4.149067 10 C px
199 -3.706129 8 N px 103 3.357254 4 N py
64 -3.320040 3 C s 98 3.313149 4 N px
Vector 164 Occ=0.000000D+00 E= 1.412287D+00
MO Center= -3.4D-01, -3.3D-01, 5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.714247 6 C s 68 -7.507049 3 C s
39 7.398646 2 C s 43 -6.183285 2 C s
137 -5.316042 6 C px 262 -5.098747 11 O s
235 -4.786306 10 C py 216 -4.653228 9 H s
69 -3.945341 3 C px 165 3.912847 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426215D+00
MO Center= -1.8D+00, -7.3D-02, 6.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.548575 1 C pz 28 -2.548543 1 C dyz
293 -2.531160 13 H s 303 2.533181 14 H s
304 1.807417 14 H s 9 1.723394 1 C pz
294 -1.577020 13 H s 301 1.425410 13 H pz
311 1.383607 14 H pz 137 1.128983 6 C px
Vector 166 Occ=0.000000D+00 E= 1.446960D+00
MO Center= -5.5D-01, -1.3D-02, 3.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.232515 2 C s 233 4.621421 10 C s
216 -4.588292 9 H s 14 -4.151525 1 C s
45 -3.788612 2 C py 198 3.696719 8 N s
195 3.570779 8 N px 68 3.495027 3 C s
136 -3.451894 6 C s 39 -3.333003 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455111D+00
MO Center= -2.6D-01, 2.4D-01, 3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.118129 2 C px 136 11.454361 6 C s
39 9.083876 2 C s 97 8.893438 4 N s
235 -7.499318 10 C py 68 -7.243603 3 C s
70 7.249163 3 C py 194 6.398736 8 N s
266 -6.149216 11 O s 233 6.114332 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468559D+00
MO Center= -7.7D-01, 9.4D-03, 4.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.969853 3 C s 136 8.694142 6 C s
101 -8.018532 4 N s 39 -6.615576 2 C s
10 5.440614 1 C s 97 -5.357469 4 N s
233 4.717142 10 C s 195 -3.885022 8 N px
41 -3.826569 2 C py 64 -3.647731 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480797D+00
MO Center= -2.6D-01, 3.1D-01, 2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.984250 2 C dyz 26 1.883728 1 C dxz
28 -1.811075 1 C dyz 84 1.666468 3 C dxz
86 1.434469 3 C dyz 55 1.386416 2 C dxz
43 -1.265813 2 C s 113 1.217603 4 N dxz
14 1.173512 1 C s 10 1.011098 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486056D+00
MO Center= -6.9D-01, 8.4D-01, 2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.927212 1 C s 43 -7.729659 2 C s
10 7.067904 1 C s 39 6.597572 2 C s
136 -6.468295 6 C s 74 5.980412 3 C py
103 -5.705160 4 N py 68 -5.622761 3 C s
70 5.135291 3 C py 119 4.849046 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492487D+00
MO Center= -1.9D-01, 2.9D-02, 6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.225606 1 C s 28 -2.146341 1 C dyz
303 2.096240 14 H s 293 -1.852561 13 H s
68 1.685643 3 C s 13 1.556274 1 C pz
39 -1.533642 2 C s 233 1.457679 10 C s
26 -1.423286 1 C dxz 14 1.314086 1 C s
Vector 172 Occ=0.000000D+00 E= 1.510934D+00
MO Center= -1.2D+00, 2.2D-01, 7.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.551571 2 C s 68 -13.781289 3 C s
233 -13.781180 10 C s 10 -12.782880 1 C s
195 -5.742637 8 N px 40 5.242713 2 C px
198 4.649561 8 N s 6 4.416364 1 C s
29 4.144836 1 C dzz 70 3.996824 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519267D+00
MO Center= 1.9D-01, 2.0D-01, -4.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.065262 8 N s 233 -3.883229 10 C s
194 3.280188 8 N s 97 -2.705643 4 N s
39 -2.417410 2 C s 101 -2.172049 4 N s
26 -2.123590 1 C dxz 14 -2.092228 1 C s
234 -2.040679 10 C px 136 -1.953181 6 C s
Vector 174 Occ=0.000000D+00 E= 1.523543D+00
MO Center= 1.3D-01, -2.6D-01, -4.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.584701 2 C s 68 -11.513043 3 C s
198 -10.574409 8 N s 97 8.377383 4 N s
101 7.425886 4 N s 194 -6.416646 8 N s
40 6.211779 2 C px 138 -5.747224 6 C py
70 5.238573 3 C py 14 4.485875 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533465D+00
MO Center= 6.3D-01, 3.5D-01, -5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.765341 6 C s 137 -12.252182 6 C px
165 11.126445 7 O s 97 -9.861103 4 N s
101 -8.455691 4 N s 194 -8.433916 8 N s
68 7.523407 3 C s 195 6.666960 8 N px
99 6.429042 4 N py 132 -5.801073 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565672D+00
MO Center= -1.8D-01, 4.1D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.364845 4 N px 41 8.260865 2 C py
233 8.069683 10 C s 69 7.871477 3 C px
235 6.004032 10 C py 138 -5.452886 6 C py
14 -4.689233 1 C s 140 4.319975 6 C s
40 -3.890596 2 C px 99 -3.858954 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591569D+00
MO Center= -1.1D+00, 6.6D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.281973 8 N s 98 -6.124320 4 N px
234 -6.030584 10 C px 41 5.402916 2 C py
40 4.490883 2 C px 140 -4.427863 6 C s
195 -4.150491 8 N px 165 -3.961427 7 O s
262 -3.875705 11 O s 64 -3.821760 3 C s
Vector 178 Occ=0.000000D+00 E= 1.618891D+00
MO Center= -1.1D+00, 1.8D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.118658 10 C s 10 -5.272232 1 C s
40 -5.274551 2 C px 235 5.084011 10 C py
14 4.944912 1 C s 39 -4.944473 2 C s
68 4.232599 3 C s 262 4.198736 11 O s
27 3.161107 1 C dyy 6 3.090923 1 C s
Vector 179 Occ=0.000000D+00 E= 1.619512D+00
MO Center= -4.4D-01, 4.7D-01, 1.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.065582 2 C s 233 -3.893442 10 C s
68 -2.994172 3 C s 235 -2.872964 10 C py
40 2.761820 2 C px 26 -2.716696 1 C dxz
55 -2.648214 2 C dxz 262 -2.341047 11 O s
86 -1.852755 3 C dyz 198 1.418656 8 N s
Vector 180 Occ=0.000000D+00 E= 1.637389D+00
MO Center= -1.1D+00, -2.6D-01, 5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.741671 2 C s 233 -16.673936 10 C s
68 -15.859357 3 C s 235 -13.154503 10 C py
40 12.809857 2 C px 262 -11.789540 11 O s
194 10.791667 8 N s 198 8.122486 8 N s
234 -7.425669 10 C px 196 6.621681 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675656D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.376928 1 C s 43 -12.418808 2 C s
237 7.503894 10 C s 99 6.503871 4 N py
140 -6.067467 6 C s 137 -5.934503 6 C px
44 4.849267 2 C px 196 -4.075857 8 N py
136 4.036287 6 C s 6 3.739132 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739010D+00
MO Center= 1.1D+00, 3.6D-01, -7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.299617 6 C s 194 -7.199721 8 N s
137 -6.738264 6 C px 97 -6.463014 4 N s
68 6.033688 3 C s 99 5.541442 4 N py
140 4.949128 6 C s 196 -4.553843 8 N py
198 -4.191954 8 N s 14 -4.139710 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775540D+00
MO Center= 5.1D-01, -7.4D-01, -3.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.582558 2 C s 249 1.328385 10 C dxz
154 -1.289747 6 C dyz 278 -1.174665 11 O dxz
183 1.103306 7 O dyz 57 -1.057304 2 C dyz
251 -0.850826 10 C dyz 10 -0.835055 1 C s
197 -0.837850 8 N pz 115 -0.700139 4 N dyz
Vector 184 Occ=0.000000D+00 E= 1.782699D+00
MO Center= -3.7D-01, -8.0D-01, 1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.294821 1 C s 233 -5.716600 10 C s
39 -4.836270 2 C s 195 -4.775312 8 N px
137 4.460383 6 C px 41 -4.111822 2 C py
196 3.710172 8 N py 215 3.630989 9 H s
136 -3.599159 6 C s 194 3.422056 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786832D+00
MO Center= 2.3D-01, -1.2D-01, -1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.535171 2 C s 233 -7.834442 10 C s
196 6.487327 8 N py 235 -5.765805 10 C py
98 4.852438 4 N px 64 4.222857 3 C s
215 4.236364 9 H s 85 3.684125 3 C dyy
216 3.631525 9 H s 10 -3.514288 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835249D+00
MO Center= 3.5D-01, -1.1D-01, -2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.655282 10 C px 41 -5.844740 2 C py
195 5.863693 8 N px 138 5.764870 6 C py
14 -5.677654 1 C s 43 5.692001 2 C s
196 4.742532 8 N py 233 -3.946634 10 C s
235 -3.895515 10 C py 69 -3.802501 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851347D+00
MO Center= 3.7D-01, -3.6D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.267908 8 N s 97 -5.602541 4 N s
43 -3.934695 2 C s 14 3.313194 1 C s
233 -3.099945 10 C s 41 -2.591912 2 C py
216 -2.367197 9 H s 200 -2.175833 8 N py
190 -2.108101 8 N s 213 -2.063999 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.927716D+00
MO Center= -6.9D-01, 7.1D-01, 5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.748934 1 C s 194 6.693167 8 N s
97 -4.886565 4 N s 41 4.733221 2 C py
14 4.514577 1 C s 56 3.876763 2 C dyy
82 -3.736715 3 C dxx 69 3.606918 3 C px
43 -3.268494 2 C s 6 -3.122989 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985703D+00
MO Center= 7.8D-01, -2.5D-01, -5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.149343 6 C dyz 249 1.932962 10 C dxz
57 -1.739830 2 C dyz 210 1.679902 8 N dxz
113 -1.415979 4 N dxz 84 -1.322382 3 C dxz
183 -1.086398 7 O dyz 212 0.883319 8 N dyz
278 -0.706520 11 O dxz 86 -0.700296 3 C dyz
Vector 190 Occ=0.000000D+00 E= 2.010906D+00
MO Center= 8.0D-01, 5.9D-01, -4.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.119952 4 N s 194 9.805037 8 N s
68 -7.794568 3 C s 39 7.165570 2 C s
233 -7.199687 10 C s 136 -5.409818 6 C s
14 4.897483 1 C s 137 4.716329 6 C px
101 -4.201047 4 N s 93 -3.992536 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038743D+00
MO Center= 3.1D-01, 4.2D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.951794 8 N s 14 9.501910 1 C s
43 -8.892176 2 C s 97 -6.588439 4 N s
198 -4.893726 8 N s 237 4.579777 10 C s
85 3.334022 3 C dyy 44 3.273427 2 C px
41 -3.061753 2 C py 138 2.858716 6 C py
Vector 192 Occ=0.000000D+00 E= 2.068565D+00
MO Center= 1.5D-01, -7.5D-02, -3.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.032735 8 N s 97 16.061279 4 N s
68 -13.700154 3 C s 136 -9.876424 6 C s
40 9.769461 2 C px 39 9.677994 2 C s
137 7.280156 6 C px 233 -6.565372 10 C s
70 6.321868 3 C py 235 -5.973888 10 C py
Vector 193 Occ=0.000000D+00 E= 2.087452D+00
MO Center= 1.6D+00, -6.2D-02, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.903193 8 N s 97 2.842892 4 N s
68 -2.616652 3 C s 152 2.389447 6 C dxz
181 1.917702 7 O dxz 136 -1.863052 6 C s
40 1.837848 2 C px 39 1.825008 2 C s
137 1.342590 6 C px 233 -1.274041 10 C s
Vector 194 Occ=0.000000D+00 E= 2.126079D+00
MO Center= -2.3D-01, -1.1D+00, 1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.601879 10 C dyz 194 -2.123221 8 N s
97 -1.782663 4 N s 280 1.775274 11 O dyz
68 1.695575 3 C s 55 -1.562013 2 C dxz
152 -1.396204 6 C dxz 26 -1.348538 1 C dxz
265 1.236793 11 O pz 39 -1.168321 2 C s
Vector 195 Occ=0.000000D+00 E= 2.133058D+00
MO Center= 1.8D-01, 8.6D-01, 2.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.058885 4 N s 198 -6.669699 8 N s
97 -6.176626 4 N s 233 6.044096 10 C s
68 -5.925444 3 C s 83 -5.413001 3 C dxy
313 -4.595824 15 H s 118 3.694669 5 H s
112 -3.675661 4 N dxy 85 3.285457 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285693D+00
MO Center= 9.3D-01, 1.2D-01, -5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.673400 2 C s 118 5.423998 5 H s
136 -5.370946 6 C s 215 5.302629 9 H s
137 4.263504 6 C px 14 -4.059481 1 C s
194 4.075529 8 N s 211 -4.001145 8 N dyy
101 3.952036 4 N s 150 3.820177 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328078D+00
MO Center= -5.1D-02, -5.6D-01, 1.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.344957 9 H s 248 6.013336 10 C dxy
209 4.182579 8 N dxy 137 4.055888 6 C px
53 -3.712156 2 C dxx 165 -3.623362 7 O s
195 -3.550682 8 N px 56 3.219213 2 C dyy
198 2.776683 8 N s 196 2.599542 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355258D+00
MO Center= 6.2D-01, -1.0D-02, -3.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.783621 8 N s 233 -5.104195 10 C s
118 -4.731233 5 H s 190 -4.421980 8 N s
208 -3.887758 8 N dxx 313 3.682912 15 H s
211 -3.583563 8 N dyy 40 3.209884 2 C px
215 3.099348 9 H s 83 3.073553 3 C dxy
Vector 199 Occ=0.000000D+00 E= 2.407852D+00
MO Center= 4.8D-01, 3.7D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.029181 3 C s 118 3.792999 5 H s
111 -3.662406 4 N dxx 85 3.499398 3 C dyy
68 -3.361551 3 C s 39 3.119606 2 C s
153 2.936445 6 C dyy 93 -2.908244 4 N s
114 -2.842301 4 N dyy 97 2.778140 4 N s
Vector 200 Occ=0.000000D+00 E= 2.552384D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.340654 13 H s 303 -2.301671 14 H s
13 -1.485554 1 C pz 17 1.206211 1 C pz
292 -0.941684 13 H s 302 0.933148 14 H s
305 0.924462 14 H s 295 -0.910237 13 H s
9 -0.694588 1 C pz 67 0.613580 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598001D+00
MO Center= 5.3D-01, -5.6D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.926297 2 C s 165 5.732324 7 O s
43 -4.904126 2 C s 14 4.641101 1 C s
262 -3.941573 11 O s 68 -3.252066 3 C s
250 3.149388 10 C dyy 166 -2.988726 7 O px
151 2.949511 6 C dxy 194 2.943357 8 N s
Vector 202 Occ=0.000000D+00 E= 2.615076D+00
MO Center= 2.9D-01, -7.8D-01, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.371483 11 O s 264 3.734276 11 O py
235 3.549304 10 C py 151 -3.117334 6 C dxy
43 -2.626625 2 C s 248 -2.535669 10 C dxy
247 -2.483733 10 C dxx 229 -2.394858 10 C s
101 2.248121 4 N s 165 2.247064 7 O s
Vector 203 Occ=0.000000D+00 E= 2.638560D+00
MO Center= 6.9D-01, -4.5D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.314917 11 O s 165 -6.259002 7 O s
235 6.038073 10 C py 194 -4.134507 8 N s
137 3.888851 6 C px 40 -3.500807 2 C px
264 3.363810 11 O py 39 -3.311883 2 C s
43 -3.247954 2 C s 151 3.004690 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715296D+00
MO Center= 1.2D+00, -3.9D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.553565 7 O s 14 -7.688632 1 C s
43 6.192392 2 C s 262 4.993855 11 O s
166 -4.597897 7 O px 132 -4.505335 6 C s
137 -4.473028 6 C px 194 -4.086731 8 N s
237 -3.592332 10 C s 44 -3.539800 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733697D+00
MO Center= -2.3D-01, 9.5D-02, 9.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.253760 7 O s 46 1.195886 2 C pz
38 1.023452 2 C pz 26 -0.902290 1 C dxz
135 0.856797 6 C pz 293 -0.842703 13 H s
194 0.809954 8 N s 232 0.806627 10 C pz
262 -0.794580 11 O s 34 -0.789433 2 C pz
Vector 206 Occ=0.000000D+00 E= 2.778451D+00
MO Center= -2.3D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.624139 11 O s 194 4.467824 8 N s
283 -4.299549 12 H s 39 -3.651288 2 C s
165 -3.422152 7 O s 97 3.320459 4 N s
12 2.814167 1 C py 137 2.789298 6 C px
233 -2.745053 10 C s 238 2.667916 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832383D+00
MO Center= 1.8D-01, 7.3D-01, -1.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.282069 6 C pz 293 -1.234438 13 H s
303 1.191953 14 H s 67 1.172770 3 C pz
13 0.937046 1 C pz 131 0.842859 6 C pz
63 -0.828552 3 C pz 139 0.610572 6 C pz
181 -0.562936 7 O dxz 113 0.525063 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909747D+00
MO Center= -5.0D-01, -5.5D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592459 10 C pz 303 -1.300560 14 H s
293 1.282567 13 H s 13 -1.152567 1 C pz
228 -1.035311 10 C pz 236 -0.816057 10 C pz
135 -0.795672 6 C pz 42 0.676360 2 C pz
57 0.621804 2 C dyz 280 -0.593708 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948097D+00
MO Center= -4.3D-01, 5.2D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.441493 2 C pz 86 0.955873 3 C dyz
34 -0.936501 2 C pz 67 -0.879809 3 C pz
135 -0.819754 6 C pz 63 0.587849 3 C pz
139 0.579878 6 C pz 251 -0.575281 10 C dyz
42 -0.534834 2 C pz 131 0.525460 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965119D+00
MO Center= -7.6D-01, 6.1D-01, 5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.526158 1 C s 43 -4.554294 2 C s
313 -3.799291 15 H s 140 -3.542829 6 C s
97 3.118932 4 N s 70 2.859674 3 C py
165 -2.863164 7 O s 198 -2.872783 8 N s
266 2.850545 11 O s 136 -2.780005 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033114D+00
MO Center= 3.0D-01, 6.1D-02, -1.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.871588 8 N s 215 -3.718697 9 H s
118 3.553590 5 H s 196 -3.086766 8 N py
68 2.826118 3 C s 99 -2.496164 4 N py
266 2.448155 11 O s 101 2.357897 4 N s
97 -2.293884 4 N s 283 2.239601 12 H s
Vector 212 Occ=0.000000D+00 E= 3.073609D+00
MO Center= -1.4D-01, 8.0D-01, 2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.145281 2 C s 68 -8.866725 3 C s
70 5.376813 3 C py 40 5.167011 2 C px
101 4.710799 4 N s 262 -4.640308 11 O s
97 4.588849 4 N s 99 -4.358494 4 N py
14 -4.328162 1 C s 233 -4.156601 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108551D+00
MO Center= -6.6D-01, -2.6D-01, 3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.335272 12 H s 198 3.040800 8 N s
215 3.001411 9 H s 196 2.947033 8 N py
6 -2.854049 1 C s 10 -2.792281 1 C s
165 2.746479 7 O s 303 2.526972 14 H s
293 2.414354 13 H s 68 2.160210 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131433D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.562596 13 H s 303 -1.387921 14 H s
13 -1.015192 1 C pz 28 1.004958 1 C dyz
80 0.738365 3 C dyz 243 -0.726911 10 C dxz
22 -0.722421 1 C dyz 9 -0.574148 1 C pz
51 -0.552169 2 C dyz 17 0.465251 1 C pz
Vector 215 Occ=0.000000D+00 E= 3.171456D+00
MO Center= -1.3D+00, 3.8D-01, 9.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.476476 13 H s 26 1.422387 1 C dxz
303 -1.202205 14 H s 13 -1.047812 1 C pz
20 -0.891508 1 C dxz 28 0.866763 1 C dyz
80 -0.835982 3 C dyz 9 -0.695054 1 C pz
17 0.611988 1 C pz 49 0.588412 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194642D+00
MO Center= 2.0D-01, 1.6D-01, -1.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.602367 7 O s 68 5.111027 3 C s
97 -4.040827 4 N s 233 3.938475 10 C s
101 -2.866802 4 N s 64 -2.794001 3 C s
40 -2.708508 2 C px 14 2.694024 1 C s
99 2.472928 4 N py 82 -2.437784 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.198993D+00
MO Center= -1.3D+00, 2.9D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.562460 1 C s 68 2.276929 3 C s
64 -2.225457 3 C s 165 -2.128039 7 O s
10 2.029404 1 C s 262 1.884996 11 O s
43 -1.856991 2 C s 85 -1.838550 3 C dyy
137 1.647795 6 C px 233 1.646179 10 C s
Vector 218 Occ=0.000000D+00 E= 3.229512D+00
MO Center= -2.9D-01, 2.7D-01, 3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.270670 7 O s 148 -1.001467 6 C dyz
78 0.835127 3 C dxz 43 0.778663 2 C s
28 -0.711676 1 C dyz 68 -0.693467 3 C s
26 -0.668398 1 C dxz 245 0.655177 10 C dyz
39 0.626522 2 C s 20 0.616844 1 C dxz
Vector 219 Occ=0.000000D+00 E= 3.238184D+00
MO Center= 1.0D+00, 2.7D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.784135 7 O s 43 4.705871 2 C s
137 -3.936197 6 C px 68 -3.546605 3 C s
194 -3.230771 8 N s 39 2.694256 2 C s
140 -2.601302 6 C s 238 2.555449 10 C px
179 -2.259484 7 O dxx 182 -2.149070 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254931D+00
MO Center= -8.1D-01, -1.6D-01, 5.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.067096 11 O s 43 -3.590349 2 C s
14 3.329519 1 C s 68 2.806291 3 C s
136 2.647609 6 C s 194 -2.568397 8 N s
235 2.507885 10 C py 196 -2.310368 8 N py
266 -2.071495 11 O s 41 -1.998650 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290650D+00
MO Center= 8.4D-01, 3.2D-01, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.467031 6 C dyz 154 -1.247359 6 C dyz
51 -0.596593 2 C dyz 146 -0.590266 6 C dxz
78 0.500689 3 C dxz 84 -0.499149 3 C dxz
165 -0.460642 7 O s 245 0.405251 10 C dyz
100 0.398005 4 N pz 262 0.396028 11 O s
Vector 222 Occ=0.000000D+00 E= 3.311481D+00
MO Center= -3.4D-01, 4.1D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.917993 11 O s 68 -4.117403 3 C s
43 3.875683 2 C s 14 -3.358556 1 C s
101 3.007932 4 N s 40 2.506964 2 C px
233 -2.387140 10 C s 10 2.200079 1 C s
266 -2.017238 11 O s 70 1.826113 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324674D+00
MO Center= -4.5D-01, 7.9D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.506636 2 C s 313 -3.525405 15 H s
136 -3.358383 6 C s 97 3.274432 4 N s
233 -2.568522 10 C s 85 2.533453 3 C dyy
53 -2.460900 2 C dxx 165 2.230450 7 O s
69 -2.182972 3 C px 10 -2.143915 1 C s
Vector 224 Occ=0.000000D+00 E= 3.340625D+00
MO Center= -1.4D+00, -3.1D-01, 8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.739901 11 O s 40 -7.006689 2 C px
39 -5.539616 2 C s 235 5.447289 10 C py
10 -5.295512 1 C s 165 -3.951184 7 O s
14 -2.779297 1 C s 293 2.439438 13 H s
303 2.366506 14 H s 194 -2.274877 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364228D+00
MO Center= 6.7D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.536970 6 C dxz 152 -1.049388 6 C dxz
78 0.873732 3 C dxz 9 -0.439999 1 C pz
49 0.438188 2 C dxz 84 -0.431456 3 C dxz
57 0.414323 2 C dyz 243 0.407450 10 C dxz
303 -0.349524 14 H s 51 -0.342214 2 C dyz
Vector 226 Occ=0.000000D+00 E= 3.375555D+00
MO Center= -6.1D-01, -2.9D-01, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.604557 10 C dyz 251 -1.060958 10 C dyz
84 0.772810 3 C dxz 78 -0.735722 3 C dxz
26 0.476864 1 C dxz 28 -0.402286 1 C dyz
146 0.377553 6 C dxz 80 0.373936 3 C dyz
46 -0.371156 2 C pz 39 -0.346130 2 C s
Vector 227 Occ=0.000000D+00 E= 3.404356D+00
MO Center= -3.7D-01, -2.6D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.679052 10 C dxz 243 1.568360 10 C dxz
80 0.912383 3 C dyz 42 -0.871102 2 C pz
68 -0.645700 3 C s 154 0.645280 6 C dyz
86 -0.564285 3 C dyz 197 0.563934 8 N pz
46 0.467939 2 C pz 71 0.459065 3 C pz
Vector 228 Occ=0.000000D+00 E= 3.430059D+00
MO Center= -9.7D-01, 5.6D-01, 7.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.612153 4 N px 39 3.802588 2 C s
69 3.465268 3 C px 97 -3.185705 4 N s
234 -2.374178 10 C px 138 -2.306979 6 C py
195 -2.244278 8 N px 313 -1.805194 15 H s
64 1.710959 3 C s 233 -1.679611 10 C s
Vector 229 Occ=0.000000D+00 E= 3.434640D+00
MO Center= 5.4D-02, -4.3D-01, -4.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.005319 10 C s 10 -6.222254 1 C s
40 -6.175300 2 C px 235 4.958975 10 C py
41 4.416249 2 C py 69 3.675281 3 C px
43 3.487369 2 C s 14 -3.302380 1 C s
39 -2.668107 2 C s 237 -2.584434 10 C s
Vector 230 Occ=0.000000D+00 E= 3.473821D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.927773 3 C s 10 -7.711169 1 C s
40 -6.035329 2 C px 43 5.968295 2 C s
14 -4.998461 1 C s 41 -4.153946 2 C py
11 -3.854953 1 C px 70 -3.526024 3 C py
44 -3.259678 2 C px 237 -3.074096 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493949D+00
MO Center= -1.9D+00, 6.5D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.654084 1 C dxz 9 -1.355758 1 C pz
42 -0.960586 2 C pz 22 0.926179 1 C dyz
20 -0.882807 1 C dxz 303 -0.713342 14 H s
28 -0.702479 1 C dyz 68 0.674273 3 C s
251 0.633962 10 C dyz 5 0.589006 1 C pz
Vector 232 Occ=0.000000D+00 E= 3.557975D+00
MO Center= -1.0D-01, 8.5D-02, 3.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.159456 2 C px 97 4.019048 4 N s
39 3.750538 2 C s 43 3.528075 2 C s
70 3.113325 3 C py 198 -3.006306 8 N s
10 2.905701 1 C s 138 -2.534860 6 C py
262 -2.431400 11 O s 14 -2.394473 1 C s
Vector 233 Occ=0.000000D+00 E= 3.559415D+00
MO Center= -1.9D+00, 3.4D-01, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.581289 13 H s 13 2.431558 1 C pz
9 2.360229 1 C pz 28 -2.273170 1 C dyz
303 2.265680 14 H s 55 1.398073 2 C dxz
43 0.968742 2 C s 5 -0.911287 1 C pz
14 -0.826513 1 C s 84 -0.807941 3 C dxz
Vector 234 Occ=0.000000D+00 E= 3.564062D+00
MO Center= 9.3D-02, 6.6D-01, 3.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.386044 6 C s 233 3.383851 10 C s
68 2.756213 3 C s 138 2.383889 6 C py
101 -2.111292 4 N s 151 -2.059310 6 C dxy
99 1.962754 4 N py 10 -1.799855 1 C s
194 1.806687 8 N s 165 -1.699285 7 O s
Vector 235 Occ=0.000000D+00 E= 3.592772D+00
MO Center= -1.5D-01, 5.9D-02, 8.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.683605 10 C s 235 6.730964 10 C py
41 6.343814 2 C py 262 5.224434 11 O s
40 -4.747785 2 C px 10 -3.680172 1 C s
136 3.576258 6 C s 43 -3.516360 2 C s
196 -3.481618 8 N py 165 -3.285786 7 O s
Vector 236 Occ=0.000000D+00 E= 3.614963D+00
MO Center= -1.2D+00, 2.2D-01, 7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.344274 14 H s 9 1.996809 1 C pz
293 -1.961276 13 H s 28 -1.553248 1 C dyz
55 -1.500700 2 C dxz 26 -1.472195 1 C dxz
49 1.364715 2 C dxz 13 1.297042 1 C pz
311 0.822744 14 H pz 5 -0.758587 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.621813D+00
MO Center= -1.3D+00, 1.7D-02, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.826779 1 C s 43 -5.495670 2 C s
10 4.796018 1 C s 39 -3.781358 2 C s
194 3.636762 8 N s 11 2.819293 1 C px
40 2.792246 2 C px 234 -2.693697 10 C px
262 -2.670021 11 O s 237 2.616542 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635308D+00
MO Center= 2.5D-01, 8.4D-01, -7.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.513351 2 C dyz 28 -1.178195 1 C dyz
51 -1.078393 2 C dyz 123 -0.678368 5 H pz
84 0.674452 3 C dxz 96 -0.663147 4 N pz
303 0.645539 14 H s 233 0.629295 10 C s
235 0.605177 10 C py 13 0.586204 1 C pz
Vector 239 Occ=0.000000D+00 E= 3.675253D+00
MO Center= -1.1D-01, 2.3D-01, 9.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.808995 2 C s 68 -5.790908 3 C s
233 5.809224 10 C s 39 5.195871 2 C s
136 -4.208544 6 C s 14 -3.993085 1 C s
41 3.795864 2 C py 195 3.195039 8 N px
70 3.150792 3 C py 194 3.028805 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697613D+00
MO Center= -1.1D-01, -3.2D-02, 8.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.841486 2 C dyz 28 -1.295213 1 C dyz
51 -1.148234 2 C dyz 84 0.864934 3 C dxz
293 -0.688312 13 H s 251 0.676517 10 C dyz
86 0.637968 3 C dyz 249 -0.629857 10 C dxz
193 -0.615450 8 N pz 303 0.601906 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710483D+00
MO Center= -1.4D-02, 2.3D-01, 7.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.850237 6 C s 97 -5.583942 4 N s
99 4.658740 4 N py 101 -3.727258 4 N s
137 -3.608088 6 C px 262 -3.437559 11 O s
68 3.058372 3 C s 313 3.031467 15 H s
64 -2.532554 3 C s 118 -2.492661 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752790D+00
MO Center= 2.5D-01, 3.4D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.773285 6 C s 97 -4.010014 4 N s
196 -3.990866 8 N py 198 -3.541412 8 N s
137 -3.154163 6 C px 215 -3.003722 9 H s
194 -2.773163 8 N s 248 2.608832 10 C dxy
165 2.002303 7 O s 283 -1.958671 12 H s
Vector 243 Occ=0.000000D+00 E= 3.770104D+00
MO Center= -1.1D+00, 5.5D-01, 9.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.510652 2 C s 165 4.651903 7 O s
40 4.279011 2 C px 14 -3.886847 1 C s
39 3.647292 2 C s 194 -3.245440 8 N s
313 -3.145787 15 H s 137 -3.110794 6 C px
98 2.861022 4 N px 70 2.648062 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801294D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.828588 2 C dxz 288 0.726724 12 H pz
26 0.555548 1 C dxz 307 0.553904 14 H py
297 -0.523298 13 H py 291 -0.506848 12 H pz
194 0.497798 8 N s 310 -0.478272 14 H py
300 0.457221 13 H py 165 -0.442264 7 O s
Vector 245 Occ=0.000000D+00 E= 3.809559D+00
MO Center= -4.8D-01, 4.3D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.869893 2 C s 68 -6.686029 3 C s
233 -4.311175 10 C s 195 -3.490826 8 N px
40 2.964025 2 C px 235 -2.790286 10 C py
194 2.705404 8 N s 70 2.531456 3 C py
97 2.217988 4 N s 98 -2.155856 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811607D+00
MO Center= -4.3D-01, 2.7D-01, 3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.668961 2 C s 68 -2.056080 3 C s
55 -1.793777 2 C dxz 233 -1.022979 10 C s
26 -0.999764 1 C dxz 195 -0.983785 8 N px
49 0.895259 2 C dxz 86 -0.876238 3 C dyz
194 0.840276 8 N s 70 0.797644 3 C py
Vector 247 Occ=0.000000D+00 E= 3.841439D+00
MO Center= -8.7D-01, 1.3D-02, 6.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.785222 10 C s 198 -3.814163 8 N s
54 -3.742982 2 C dxy 234 3.462067 10 C px
194 -3.407134 8 N s 41 -3.354294 2 C py
40 -3.178656 2 C px 64 3.125722 3 C s
195 2.832199 8 N px 39 -2.813097 2 C s
Vector 248 Occ=0.000000D+00 E= 3.908526D+00
MO Center= 2.1D-01, -2.7D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.904898 8 N s 97 7.345527 4 N s
40 7.118992 2 C px 233 -6.996028 10 C s
235 -6.719472 10 C py 39 6.375564 2 C s
262 -5.689858 11 O s 10 5.475248 1 C s
137 5.423975 6 C px 14 5.055211 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925421D+00
MO Center= -1.5D+00, 1.3D+00, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.911720 15 H pz 321 -0.780452 15 H pz
80 -0.666947 3 C dyz 86 0.628020 3 C dyz
26 0.570275 1 C dxz 9 -0.438642 1 C pz
296 0.437669 13 H px 306 -0.429688 14 H px
194 -0.423070 8 N s 20 -0.404285 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942383D+00
MO Center= -7.2D-01, 2.2D-01, 7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.616755 6 C s 68 3.425810 3 C s
101 -2.714435 4 N s 165 -2.611696 7 O s
82 -2.402470 3 C dxx 56 2.368691 2 C dyy
234 2.301360 10 C px 153 -2.140028 6 C dyy
43 2.011857 2 C s 53 -1.937989 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967308D+00
MO Center= -4.3D-01, 1.4D-01, 1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.400528 2 C s 233 -4.035742 10 C s
68 -3.545625 3 C s 97 3.548505 4 N s
198 3.253519 8 N s 136 -3.154138 6 C s
194 2.645006 8 N s 98 -2.301247 4 N px
140 -1.981142 6 C s 196 1.841685 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979525D+00
MO Center= -9.3D-01, 4.9D-01, 9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.891310 10 C s 39 -0.745890 2 C s
55 0.675203 2 C dxz 198 -0.614767 8 N s
86 0.611635 3 C dyz 96 0.614250 4 N pz
318 0.595646 15 H pz 197 0.582561 8 N pz
321 -0.580939 15 H pz 193 -0.499767 8 N pz
Vector 253 Occ=0.000000D+00 E= 3.999818D+00
MO Center= -2.5D-01, 5.2D-01, -4.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.893616 2 C dyz 86 0.834934 3 C dyz
100 0.800881 4 N pz 28 -0.706842 1 C dyz
39 0.700020 2 C s 193 0.692656 8 N pz
96 -0.688820 4 N pz 233 -0.692097 10 C s
55 0.674811 2 C dxz 123 0.588966 5 H pz
Vector 254 Occ=0.000000D+00 E= 4.007796D+00
MO Center= -1.5D+00, 3.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.673750 2 C s 14 -2.270505 1 C s
136 1.869404 6 C s 40 1.629037 2 C px
11 1.556975 1 C px 53 -1.476580 2 C dxx
233 -1.472391 10 C s 7 1.312500 1 C px
198 -1.274407 8 N s 119 -1.172040 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026553D+00
MO Center= -2.5D-01, 7.5D-01, 3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.073668 10 C s 39 -2.793601 2 C s
83 -2.796800 3 C dxy 248 2.690054 10 C dxy
53 -2.641395 2 C dxx 56 2.393178 2 C dyy
6 2.147656 1 C s 313 -2.032874 15 H s
101 -1.864011 4 N s 165 -1.839637 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066273D+00
MO Center= 6.6D-01, 1.7D-01, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.169497 8 N pz 100 1.120580 4 N pz
193 -0.827727 8 N pz 96 -0.744472 4 N pz
139 -0.717242 6 C pz 220 0.669589 9 H pz
152 0.662274 6 C dxz 189 0.619498 8 N pz
71 -0.613676 3 C pz 123 0.587802 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097660D+00
MO Center= -2.0D-01, -8.6D-02, 2.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.023332 2 C s 14 3.803033 1 C s
68 -3.293762 3 C s 195 3.095290 8 N px
39 3.017604 2 C s 83 2.418652 3 C dxy
313 2.129071 15 H s 237 2.042631 10 C s
138 1.977702 6 C py 142 1.816564 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109964D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004236 1 C pz 28 0.963380 1 C dyz
288 0.905402 12 H pz 291 -0.908705 12 H pz
9 -0.599059 1 C pz 22 -0.597546 1 C dyz
42 -0.584609 2 C pz 26 -0.525520 1 C dxz
20 0.522369 1 C dxz 100 -0.457663 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136164D+00
MO Center= -2.3D-01, 1.2D-01, 1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.601985 15 H s 233 3.450526 10 C s
85 -2.925212 3 C dyy 64 -2.380762 3 C s
119 1.993345 5 H s 200 -1.829001 8 N py
196 -1.710953 8 N py 103 -1.675836 4 N py
216 -1.653648 9 H s 101 -1.630574 4 N s
Vector 260 Occ=0.000000D+00 E= 4.173953D+00
MO Center= -1.9D+00, 3.8D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.800621 2 C py 39 3.233563 2 C s
68 -2.977163 3 C s 70 2.964874 3 C py
54 2.379369 2 C dxy 56 -1.814375 2 C dyy
229 1.674585 10 C s 313 -1.562509 15 H s
69 1.531228 3 C px 262 -1.468038 11 O s
Vector 261 Occ=0.000000D+00 E= 4.181736D+00
MO Center= -2.2D+00, 3.7D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.184402 1 C s 68 -2.321104 3 C s
43 -2.081849 2 C s 10 1.947734 1 C s
41 1.955777 2 C py 194 1.630164 8 N s
97 1.579761 4 N s 82 -1.548581 3 C dxx
12 -1.537490 1 C py 234 -1.518273 10 C px
Vector 262 Occ=0.000000D+00 E= 4.225762D+00
MO Center= -2.8D-02, 3.3D-02, 3.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.582628 2 C s 233 -6.403163 10 C s
194 6.099351 8 N s 68 -5.498732 3 C s
97 5.125676 4 N s 40 3.415044 2 C px
70 2.871345 3 C py 136 -2.874409 6 C s
150 -2.835304 6 C dxx 195 -2.470766 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269063D+00
MO Center= -1.4D-01, 1.7D+00, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.596378 2 C s 69 5.421886 3 C px
41 5.032365 2 C py 68 -4.177005 3 C s
97 -3.033356 4 N s 98 3.006952 4 N px
70 2.490167 3 C py 10 -2.158663 1 C s
102 2.058415 4 N px 233 1.933272 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355699D+00
MO Center= -2.0D+00, -6.1D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.917160 3 C s 233 -4.556091 10 C s
14 4.163695 1 C s 43 -3.369808 2 C s
10 3.106223 1 C s 97 -2.799008 4 N s
54 2.771550 2 C dxy 41 -2.599705 2 C py
237 2.143809 10 C s 83 2.085743 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373242D+00
MO Center= 2.8D-01, 2.8D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.882172 2 C s 14 -4.607598 1 C s
39 -3.971152 2 C s 35 3.097650 2 C s
68 2.858322 3 C s 136 -2.727720 6 C s
196 2.652088 8 N py 194 2.626251 8 N s
137 2.481355 6 C px 150 -2.348749 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428833D+00
MO Center= -1.9D-01, 1.0D-01, 1.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.543713 10 C dxy 53 4.157557 2 C dxx
56 -3.696553 2 C dyy 83 3.709880 3 C dxy
140 3.520859 6 C s 10 3.301897 1 C s
98 3.086169 4 N px 6 -2.767646 1 C s
39 2.620882 2 C s 14 -2.542518 1 C s
Vector 267 Occ=0.000000D+00 E= 4.638885D+00
MO Center= -7.1D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.606516 3 C s 97 -4.886569 4 N s
40 -4.100323 2 C px 313 -3.553504 15 H s
10 -3.340393 1 C s 83 -3.218023 3 C dxy
262 3.159087 11 O s 39 -3.019452 2 C s
235 2.848276 10 C py 85 2.405050 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.765949D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.454945 3 C s 53 -3.921441 2 C dxx
10 -3.703580 1 C s 313 -3.698453 15 H s
97 -3.276228 4 N s 85 3.137016 3 C dyy
6 3.056556 1 C s 83 -3.057433 3 C dxy
194 -2.741547 8 N s 7 2.216615 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933338D+00
MO Center= 9.4D-01, 4.6D-01, -5.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.314221 4 N dxz 204 1.133350 8 N dxz
113 -1.053821 4 N dxz 210 -0.875278 8 N dxz
109 -0.777917 4 N dyz 115 0.608485 4 N dyz
206 0.603182 8 N dyz 212 -0.469669 8 N dyz
84 -0.375877 3 C dxz 139 0.303029 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962826D+00
MO Center= 1.1D+00, 1.9D-01, -6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.864839 6 C s 97 -3.807292 4 N s
194 -2.579385 8 N s 43 -1.847673 2 C s
39 -1.657099 2 C s 132 -1.642714 6 C s
192 1.422524 8 N py 165 -1.321247 7 O s
95 -1.278470 4 N py 112 -1.219304 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985725D+00
MO Center= 7.8D-01, -6.4D-01, -5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.529215 8 N dyz 212 -1.218166 8 N dyz
109 0.660715 4 N dyz 204 -0.614522 8 N dxz
251 0.581356 10 C dyz 265 0.529058 11 O pz
261 -0.517065 11 O pz 210 0.492573 8 N dxz
115 -0.444933 4 N dyz 257 0.427105 11 O pz
Vector 272 Occ=0.000000D+00 E= 4.994091D+00
MO Center= 1.1D+00, 8.2D-01, -6.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.475628 4 N dyz 115 -1.268220 4 N dyz
164 0.773288 7 O pz 168 -0.705492 7 O pz
152 0.663434 6 C dxz 160 -0.638050 7 O pz
107 0.602054 4 N dxz 86 0.512599 3 C dyz
113 -0.495776 4 N dxz 261 0.359090 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.044561D+00
MO Center= -1.0D+00, 1.3D+00, 8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.702422 8 N s 40 2.681217 2 C px
233 -2.291705 10 C s 66 2.180312 3 C py
97 2.146339 4 N s 37 1.678853 2 C py
64 -1.618006 3 C s 137 1.562709 6 C px
198 1.564628 8 N s 136 -1.469358 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056708D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237043 1 C pz 22 -1.038066 1 C dyz
20 -0.825297 1 C dxz 303 0.795528 14 H s
293 -0.775298 13 H s 204 -0.686394 8 N dxz
298 0.629165 13 H pz 308 0.616292 14 H pz
210 0.609931 8 N dxz 113 -0.584712 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073968D+00
MO Center= 3.7D-01, -5.6D-01, -3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.975376 11 O pz 107 0.852986 4 N dxz
113 -0.822863 4 N dxz 257 -0.779924 11 O pz
164 -0.775843 7 O pz 210 0.718213 8 N dxz
204 -0.709937 8 N dxz 240 -0.683444 10 C pz
265 -0.673472 11 O pz 160 0.621334 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089095D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.025749 4 N s 194 -2.511561 8 N s
138 -2.340433 6 C py 163 -1.242114 7 O py
198 -1.190750 8 N s 167 1.168963 7 O py
43 1.124569 2 C s 103 -1.048209 4 N py
199 -0.991299 8 N px 64 -0.983418 3 C s
Vector 277 Occ=0.000000D+00 E= 5.094786D+00
MO Center= 5.1D-01, -4.5D-01, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.163758 8 N dxz 210 -1.147267 8 N dxz
154 -0.723933 6 C dyz 115 -0.693848 4 N dyz
261 0.695775 11 O pz 109 0.680032 4 N dyz
164 -0.625466 7 O pz 113 0.618064 4 N dxz
249 -0.616654 10 C dxz 107 -0.586483 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123871D+00
MO Center= 7.4D-01, -3.4D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.092281 8 N dyz 206 1.041631 8 N dyz
261 0.793496 11 O pz 152 -0.788130 6 C dxz
164 0.769689 7 O pz 113 0.740039 4 N dxz
107 -0.734908 4 N dxz 115 0.731984 4 N dyz
109 -0.652167 4 N dyz 55 -0.635567 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164085D+00
MO Center= -1.5D+00, -2.6D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.862725 8 N s 43 3.200598 2 C s
233 -2.885519 10 C s 14 -2.403885 1 C s
54 2.272660 2 C dxy 44 -2.005246 2 C px
237 -1.771855 10 C s 39 -1.535226 2 C s
234 -1.441587 10 C px 8 1.362023 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217494D+00
MO Center= -1.1D+00, -4.2D-01, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.963977 8 N s 56 2.159272 2 C dyy
248 1.640203 10 C dxy 234 -1.517154 10 C px
53 -1.497756 2 C dxx 209 1.304426 8 N dxy
39 -1.190026 2 C s 41 1.170482 2 C py
82 -1.152989 3 C dxx 247 -1.142102 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.351955D+00
MO Center= 4.2D-01, 5.4D-01, -1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.995414 4 N s 68 2.777918 3 C s
14 2.356442 1 C s 54 2.190620 2 C dxy
112 2.061935 4 N dxy 209 1.867515 8 N dxy
140 -1.734294 6 C s 43 -1.642081 2 C s
230 -1.414344 10 C px 138 1.383954 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385197D+00
MO Center= 6.0D-01, 3.3D-01, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.862352 1 C s 68 -2.841396 3 C s
112 2.610955 4 N dxy 40 2.456361 2 C px
136 -2.287002 6 C s 39 2.139464 2 C s
83 1.974660 3 C dxy 194 1.790105 8 N s
140 -1.624491 6 C s 43 -1.608389 2 C s
Vector 283 Occ=0.000000D+00 E= 5.447044D+00
MO Center= 6.3D-01, 5.2D-01, -3.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.149612 4 N s 14 -3.460365 1 C s
233 -3.390883 10 C s 43 2.926652 2 C s
40 2.107840 2 C px 85 -1.925429 3 C dyy
65 1.852314 3 C px 94 1.660896 4 N px
140 1.614179 6 C s 313 1.556393 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506424D+00
MO Center= 8.8D-01, 4.3D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.882529 3 C s 111 2.141339 4 N dxx
140 -2.007258 6 C s 82 -1.955466 3 C dxx
64 -1.838415 3 C s 14 1.572930 1 C s
112 -1.549961 4 N dxy 209 -1.545329 8 N dxy
119 -1.518189 5 H s 39 -1.478603 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548532D+00
MO Center= 9.9D-01, -2.5D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.415186 4 N s 194 3.271331 8 N s
233 3.123131 10 C s 153 -2.734804 6 C dyy
14 2.585732 1 C s 43 -2.504558 2 C s
229 -2.188212 10 C s 64 -2.129824 3 C s
132 -2.030701 6 C s 208 2.002338 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.607799D+00
MO Center= 5.9D-01, -1.3D-01, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.012648 4 N s 198 3.804446 8 N s
101 -2.998521 4 N s 215 2.407648 9 H s
194 -2.253427 8 N s 234 -2.140691 10 C px
118 -2.079475 5 H s 54 1.972645 2 C dxy
41 1.863399 2 C py 85 -1.828129 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758312D+00
MO Center= 8.0D-01, -1.8D-02, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.513423 6 C dxy 41 3.183416 2 C py
68 -2.997055 3 C s 138 -2.856503 6 C py
234 -2.583270 10 C px 101 2.529681 4 N s
195 -2.304892 8 N px 233 2.226615 10 C s
209 -2.140957 8 N dxy 248 -2.078745 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.910909D+00
MO Center= 1.1D+00, 3.0D-01, -6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.783157 4 N s 151 1.796846 6 C dxy
83 1.702819 3 C dxy 119 -1.436903 5 H s
138 -1.403243 6 C py 216 1.408515 9 H s
112 1.380801 4 N dxy 194 -1.343154 8 N s
209 1.282134 8 N dxy 118 -1.255818 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035518D+00
MO Center= 9.1D-01, 1.6D-01, -5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.073119 8 N dxy 83 2.909395 3 C dxy
248 -2.778253 10 C dxy 112 2.689540 4 N dxy
150 -1.985561 6 C dxx 53 1.870904 2 C dxx
153 1.823271 6 C dyy 313 1.746209 15 H s
56 -1.645198 2 C dyy 165 1.633683 7 O s
Vector 290 Occ=0.000000D+00 E= 6.388455D+00
MO Center= 2.0D-01, -1.1D+00, -2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.227739 8 N s 248 -2.808862 10 C dxy
39 2.722772 2 C s 150 -2.579539 6 C dxx
40 2.528253 2 C px 97 2.502822 4 N s
250 -2.412147 10 C dyy 231 2.004722 10 C py
260 1.881403 11 O py 68 -1.854294 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454002D+00
MO Center= 1.4D+00, -3.5D-01, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.790315 6 C px 150 2.478966 6 C dxx
97 -2.293781 4 N s 162 2.086090 7 O px
231 1.744911 10 C py 179 -1.568301 7 O dxx
132 1.447170 6 C s 43 1.407034 2 C s
260 1.239084 11 O py 250 -1.209677 10 C dyy
Vector 292 Occ=0.000000D+00 E= 6.820113D+00
MO Center= 1.0D+00, -8.4D-01, -8.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.423129 7 O dyz 272 -1.229863 11 O dxz
183 -0.751791 7 O dyz 278 0.647328 11 O dxz
274 0.537834 11 O dyz 154 0.399266 6 C dyz
249 -0.337107 10 C dxz 280 -0.283757 11 O dyz
197 0.206063 8 N pz 57 0.202996 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838342D+00
MO Center= 8.2D-01, -9.6D-01, -6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.347235 7 O dyz 272 1.261258 11 O dxz
183 -0.731030 7 O dyz 278 -0.684384 11 O dxz
274 -0.644168 11 O dyz 154 0.466847 6 C dyz
249 0.437684 10 C dxz 57 -0.354314 2 C dyz
280 0.345300 11 O dyz 210 0.339656 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.900005D+00
MO Center= 1.4D+00, -6.1D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.670496 2 C s 68 -1.033155 3 C s
10 -0.992900 1 C s 150 -0.957604 6 C dxx
165 0.837067 7 O s 176 0.796975 7 O dyy
153 0.781018 6 C dyy 235 -0.740528 10 C py
178 -0.732228 7 O dzz 140 -0.717932 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935752D+00
MO Center= 4.5D-01, -1.2D+00, -4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.767430 10 C dxy 10 -1.346929 1 C s
43 1.308534 2 C s 209 1.287025 8 N dxy
14 -1.222170 1 C s 56 1.174277 2 C dyy
150 1.083601 6 C dxx 233 1.072155 10 C s
165 -0.977694 7 O s 153 -0.967227 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048954D+00
MO Center= 1.6D+00, -5.1D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.628138 7 O dxz 181 -1.181552 7 O dxz
274 1.028436 11 O dyz 280 -0.745754 11 O dyz
152 -0.703594 6 C dxz 272 0.554633 11 O dxz
251 -0.457827 10 C dyz 168 0.407728 7 O pz
278 -0.397777 11 O dxz 265 -0.292068 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067394D+00
MO Center= 2.9D-01, -1.3D+00, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.504771 11 O dyz 175 -1.157217 7 O dxz
280 -1.111479 11 O dyz 181 0.857565 7 O dxz
251 -0.745124 10 C dyz 272 0.662533 11 O dxz
152 0.605320 6 C dxz 278 -0.493128 11 O dxz
55 0.454164 2 C dxz 265 -0.435743 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319852D+00
MO Center= 1.3D+00, -6.4D-01, -9.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.111484 7 O s 151 2.014789 6 C dxy
262 1.813925 11 O s 194 1.613287 8 N s
250 -1.597065 10 C dyy 14 -1.395199 1 C s
174 -1.393582 7 O dxy 180 1.377776 7 O dxy
68 -1.176585 3 C s 271 -1.130822 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329832D+00
MO Center= 1.7D+00, -4.1D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.989527 11 O s 165 2.523254 7 O s
151 -2.311421 6 C dxy 97 1.726485 4 N s
250 -1.641985 10 C dyy 174 1.388650 7 O dxy
180 -1.383574 7 O dxy 166 -1.300158 7 O px
264 1.280537 11 O py 150 -1.273968 6 C dxx
Vector 300 Occ=0.000000D+00 E= 7.340782D+00
MO Center= -4.9D-01, -1.8D+00, 9.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.865170 11 O s 247 -2.077482 10 C dxx
39 1.883171 2 C s 248 -1.688058 10 C dxy
264 1.588034 11 O py 10 -1.551946 1 C s
43 -1.222287 2 C s 235 1.160168 10 C py
97 1.115588 4 N s 151 1.049564 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378354D+00
MO Center= 1.2D+00, -7.3D-01, -8.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.989475 7 O s 262 -5.682383 11 O s
39 4.791392 2 C s 235 -3.616018 10 C py
137 -2.802241 6 C px 166 -2.650661 7 O px
150 -2.528837 6 C dxx 250 2.229513 10 C dyy
68 -2.089232 3 C s 264 -2.058027 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653179D+00
MO Center= -8.3D-01, 7.6D-01, 6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.076709 3 C s 35 4.996116 2 C s
14 4.644386 1 C s 43 -4.499195 2 C s
64 4.265984 3 C s 39 3.834263 2 C s
237 2.349772 10 C s 52 -2.247342 2 C dzz
47 -2.232365 2 C dxx 50 -2.221765 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824362D+00
MO Center= 9.4D-01, -1.1D-02, -6.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.295664 6 C s 132 4.612921 6 C s
233 -3.441714 10 C s 229 -3.137952 10 C s
150 -2.682254 6 C dxx 68 2.663627 3 C s
144 -2.573884 6 C dxx 149 -2.550213 6 C dzz
147 -2.521336 6 C dyy 155 -2.374419 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826461D+00
MO Center= -2.6D+00, 2.1D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.284652 1 C s 6 6.360032 1 C s
43 -5.095254 2 C s 14 4.945281 1 C s
21 -3.107401 1 C dyy 23 -3.115013 1 C dzz
18 -3.068176 1 C dxx 27 -2.591263 1 C dyy
29 -2.498335 1 C dzz 24 -2.420839 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851177D+00
MO Center= 1.5D-01, -2.1D-01, -1.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.226671 10 C s 136 6.124573 6 C s
229 4.095078 10 C s 43 -3.489401 2 C s
132 3.112995 6 C s 14 2.996248 1 C s
198 -2.518643 8 N s 68 -2.300082 3 C s
244 -2.210964 10 C dyy 241 -2.169298 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.969855D+00
MO Center= -9.3D-01, 3.8D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.767080 2 C s 68 -6.485211 3 C s
233 -5.835166 10 C s 35 3.800152 2 C s
10 -3.199942 1 C s 64 -3.118231 3 C s
43 -2.579280 2 C s 52 -2.147730 2 C dzz
229 -2.129950 10 C s 47 -2.106442 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.286996D+01
MO Center= 8.8D-01, 1.3D+00, -3.9D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.548647 4 N s 93 5.933964 4 N s
110 -3.202995 4 N dzz 105 -3.133737 4 N dxx
108 -3.141197 4 N dyy 111 -3.148290 4 N dxx
114 -3.108153 4 N dyy 116 -2.884637 4 N dzz
194 2.771855 8 N s 233 -2.409846 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289742D+01
MO Center= 9.0D-01, -7.7D-01, -5.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.812845 8 N s 190 5.924676 8 N s
207 -3.202924 8 N dzz 202 -3.144123 8 N dxx
211 -3.152473 8 N dyy 205 -3.131682 8 N dyy
208 -3.139128 8 N dxx 213 -2.908742 8 N dzz
68 -2.069946 3 C s 101 1.896705 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784552D+01
MO Center= 2.7D+00, 1.6D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.620317 7 O s 161 7.293985 7 O s
173 -3.232119 7 O dxx 176 -3.217294 7 O dyy
178 -3.229490 7 O dzz 182 -2.817347 7 O dyy
184 -2.782718 7 O dzz 179 -2.679124 7 O dxx
43 2.582099 2 C s 137 -2.264254 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789425D+01
MO Center= -8.0D-01, -2.0D+00, 2.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.212121 11 O s 258 7.181230 11 O s
273 -3.239255 11 O dyy 270 -3.222824 11 O dxx
275 -3.226797 11 O dzz 235 2.901485 10 C py
276 -2.868875 11 O dxx 281 -2.868995 11 O dzz
279 -2.755755 11 O dyy 39 -2.637121 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546869D+01
MO Center= -9.2D-01, 5.6D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.842897 2 C s 14 6.759620 1 C s
68 5.404971 3 C s 39 4.923246 2 C s
35 4.686587 2 C s 136 3.849896 6 C s
64 3.556793 3 C s 237 3.480505 10 C s
233 3.408618 10 C s 31 -3.359563 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563478D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.730408 1 C s 6 5.415380 1 C s
39 -4.958482 2 C s 2 -4.239333 1 C s
136 -3.983491 6 C s 14 3.003559 1 C s
27 -2.835355 1 C dyy 29 -2.641553 1 C dzz
21 -2.602538 1 C dyy 23 -2.615153 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598579D+01
MO Center= -4.7D-01, 1.8D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.033773 10 C s 68 -4.793916 3 C s
229 3.750941 10 C s 43 -3.690985 2 C s
14 3.631447 1 C s 64 -3.520070 3 C s
136 3.230465 6 C s 225 -3.099807 10 C s
60 3.018142 3 C s 198 -2.626422 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600271D+01
MO Center= 6.9D-01, -5.3D-02, -4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.440379 6 C s 233 -4.324547 10 C s
132 3.989611 6 C s 43 -3.886330 2 C s
128 -3.677749 6 C s 150 -2.974994 6 C dxx
153 -2.901134 6 C dyy 155 -2.742295 6 C dzz
229 -2.581967 10 C s 225 2.395112 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638645D+01
MO Center= -3.3D-01, 2.5D-01, 2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.615925 2 C s 233 -6.629461 10 C s
68 -5.623075 3 C s 136 -4.994749 6 C s
35 3.695578 2 C s 31 -2.855083 2 C s
43 -2.731232 2 C s 64 -2.596675 3 C s
132 -2.539554 6 C s 14 2.257928 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151767D+01
MO Center= 8.9D-01, 5.3D-01, -4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.180495 4 N s 194 6.953416 8 N s
89 -3.552731 4 N s 93 3.292862 4 N s
136 -3.187807 6 C s 68 -3.116985 3 C s
111 -2.988264 4 N dxx 114 -2.923747 4 N dyy
233 -2.833861 10 C s 186 -2.818382 8 N s
Vector 317 Occ=0.000000D+00 E= 5.198332D+01
MO Center= 8.9D-01, 8.0D-03, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.210659 8 N s 97 -5.190519 4 N s
186 -3.584221 8 N s 190 3.583755 8 N s
93 -3.158507 4 N s 89 2.846530 4 N s
208 -2.854668 8 N dxx 101 2.834530 4 N s
211 -2.807201 8 N dyy 198 -2.747108 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758628D+01
MO Center= 2.7D+00, 1.8D-01, -1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.791593 7 O s 161 5.009466 7 O s
157 -4.265871 7 O s 43 2.913109 2 C s
156 2.652364 7 O s 182 -2.604144 7 O dyy
184 -2.572125 7 O dzz 137 -2.520220 6 C px
179 -2.506373 7 O dxx 194 -2.374161 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781323D+01
MO Center= -8.3D-01, -2.0D+00, 2.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.485179 11 O s 258 4.920034 11 O s
254 -4.283701 11 O s 235 3.248250 10 C py
39 -3.049349 2 C s 276 -2.682573 11 O dxx
281 -2.676900 11 O dzz 253 2.656407 11 O s
279 -2.596151 11 O dyy 40 -2.348689 2 C px
center of mass
--------------
x = 0.12146190 y = -0.05630876 z = -0.00632324
moments of inertia (a.u.)
------------------
600.459977838766 -150.442466893835 80.197504495732
-150.442466893835 1253.336590113473 3.226529227895
80.197504495732 3.226529227895 1832.229654578786
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.716726 -0.701982 -0.701982 0.687237
1 0 1 0 1.600273 0.916615 0.916615 -0.232957
1 0 0 1 0.062921 -0.015736 -0.015736 0.094393
2 2 0 0 -45.792418 -363.864495 -363.864495 681.936573
2 1 1 0 -4.223144 -36.346579 -36.346579 68.470015
2 1 0 1 0.386482 22.193790 22.193790 -44.001098
2 0 2 0 -36.767790 -179.790341 -179.790341 322.812891
2 0 1 1 0.276411 0.597299 0.597299 -0.918188
2 0 0 2 -39.166519 -23.766265 -23.766265 8.366010
Line search:
step= 0.50 grad=-2.7D-05 hess= 1.5D-05 energy= -454.294907 mode=downhill
new step= 0.88 predicted energy= -454.294909
--------
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 -2.70870750 0.22915571 0.18249550
2 C 6.0000 -1.21473911 0.26862990 0.08521034
3 C 6.0000 -0.49524676 1.40613541 0.04875819
4 N 7.0000 0.87937797 1.41881127 -0.03835708
5 H 1.0000 1.38866198 2.28613477 -0.07128013
6 C 6.0000 1.65535431 0.27422071 -0.10409232
7 O 8.0000 2.86572467 0.29661595 -0.18822909
8 N 7.0000 0.90447828 -0.88431268 -0.06205017
9 H 1.0000 1.42550030 -1.74752485 -0.11418848
10 C 6.0000 -0.49147715 -1.00340883 0.02324139
11 O 8.0000 -1.01123371 -2.10313319 0.04042971
12 H 1.0000 -3.12375123 1.23404982 0.24475679
13 H 1.0000 -3.02488795 -0.33404574 1.06095174
14 H 1.0000 -3.14198479 -0.27389132 -0.68268629
15 H 1.0000 -0.95904840 2.38166580 0.08843898
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6092317201
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6774934275 -0.2189473186 0.1028492190
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52812E-06
Largest S eigenvalue : 8.02928E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.53D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 8076.7
Time prior to 1st pass: 8076.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949083104 -8.94D+02 2.00D-05 1.91D-05 8158.6
d= 0,ls=0.0,diis 2 -454.2949110807 -2.77D-06 4.43D-06 9.16D-07 8240.5
d= 0,ls=0.0,diis 3 -454.2949110225 5.82D-08 2.57D-06 1.46D-06 8322.4
Total DFT energy = -454.294911022532
One electron energy = -1488.506277256331
Coulomb energy = 655.088692068889
Exchange-Corr. energy = -60.486557555185
Nuclear repulsion energy = 439.609231720095
Numeric. integr. density = 65.999948876036
Total iterative time = 245.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911790D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044162 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911552D+01
MO Center= -1.0D+00, -2.1D+00, 4.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047181 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439532D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457122 4 N s
97 0.058585 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438077D+01
MO Center= 9.0D-01, -8.8D-01, -6.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457103 8 N s
194 0.066737 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033509D+01
MO Center= 1.7D+00, 2.7D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076050 6 C s 132 0.026755 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030181D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452865 10 C s
233 0.063089 10 C s 229 0.029123 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025853D+01
MO Center= -5.0D-01, 1.4D+00, 4.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452712 3 C s
68 0.056807 3 C s 64 0.032908 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020965D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452628 2 C s
39 0.057148 2 C s 43 -0.051844 2 C s
14 0.047221 1 C s 35 0.033896 2 C s
44 0.025204 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018608D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057041 1 C s 6 0.037566 1 C s
14 0.035352 1 C s 43 -0.035190 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091496D+00
MO Center= 1.6D+00, 8.8D-02, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331127 7 O s 132 0.246506 6 C s
165 0.219509 7 O s 190 0.196696 8 N s
93 0.186793 4 N s 258 0.130770 11 O s
157 -0.114370 7 O s 136 0.111811 6 C s
128 -0.107203 6 C s 229 0.106957 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059830D+00
MO Center= -2.3D-01, -1.3D+00, -5.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409226 11 O s 262 0.298685 11 O s
229 0.212269 10 C s 161 -0.186281 7 O s
165 -0.147699 7 O s 254 -0.141787 11 O s
233 0.106556 10 C s 225 -0.096394 10 C s
253 -0.092066 11 O s 260 0.091752 11 O py
Vector 12 Occ=2.000000D+00 E=-9.922693D-01
MO Center= 1.0D+00, 7.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366063 4 N s 161 -0.281430 7 O s
165 -0.196032 7 O s 64 0.162730 3 C s
97 0.148985 4 N s 89 -0.123179 4 N s
190 0.122270 8 N s 133 -0.121430 6 C px
258 -0.122021 11 O s 129 -0.097794 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403656D-01
MO Center= 7.3D-01, -3.7D-01, -4.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.419966 8 N s 93 -0.226990 4 N s
194 0.195469 8 N s 258 -0.175960 11 O s
186 -0.143634 8 N s 97 -0.125111 4 N s
262 -0.116163 11 O s 134 -0.095375 6 C py
185 -0.094185 8 N s 230 0.086868 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305774D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335391 2 C s 64 0.226858 3 C s
6 0.195427 1 C s 14 0.139766 1 C s
93 -0.139570 4 N s 39 0.137258 2 C s
43 -0.129380 2 C s 31 -0.127759 2 C s
229 0.105481 10 C s 30 -0.086095 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276104D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309727 1 C s 64 -0.263752 3 C s
132 0.162215 6 C s 94 0.140633 4 N px
10 0.119278 1 C s 2 -0.114303 1 C s
161 -0.101238 7 O s 68 -0.099409 3 C s
36 -0.094663 2 C px 90 0.094889 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914825D-01
MO Center= -3.3D-01, 1.5D-01, 2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209688 10 C s 6 0.202343 1 C s
35 -0.120617 2 C s 64 0.113631 3 C s
95 0.113727 4 N py 190 0.112704 8 N s
191 0.110985 8 N px 215 0.110409 9 H s
231 -0.099237 10 C py 132 -0.094271 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756531D-01
MO Center= 5.9D-01, -1.8D-04, -3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234410 6 C s 229 -0.213548 10 C s
191 0.168368 8 N px 258 0.146737 11 O s
192 0.142676 8 N py 95 -0.134825 4 N py
64 0.129189 3 C s 262 0.126983 11 O s
118 -0.122709 5 H s 187 0.111516 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842429D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218273 4 N px 35 0.198942 2 C s
65 -0.187148 3 C px 90 0.147852 4 N px
6 -0.137437 1 C s 61 -0.131565 3 C px
118 0.124215 5 H s 98 0.101033 4 N px
191 0.100688 8 N px 215 0.099584 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777891D-01
MO Center= -3.4D-02, 1.4D-01, 6.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165705 6 C py 230 0.164734 10 C px
95 -0.163067 4 N py 37 0.159636 2 C py
191 -0.143481 8 N px 130 0.114249 6 C py
91 -0.111704 4 N py 226 0.111967 10 C px
33 0.109676 2 C py 64 0.110151 3 C s
Vector 20 Occ=2.000000D+00 E=-5.337379D-01
MO Center= 4.0D-01, 3.5D-01, -2.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215407 8 N py 215 -0.176026 9 H s
66 0.148954 3 C py 188 0.147721 8 N py
313 0.136601 15 H s 214 -0.129209 9 H s
95 0.125479 4 N py 65 -0.110321 3 C px
118 0.109122 5 H s 312 0.109329 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948343D-01
MO Center= 7.3D-01, 1.1D-01, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198258 6 C pz 96 0.173472 4 N pz
193 0.173775 8 N pz 197 0.141982 8 N pz
100 0.140380 4 N pz 131 0.131658 6 C pz
232 0.126613 10 C pz 164 0.123449 7 O pz
92 0.113936 4 N pz 189 0.114150 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854545D-01
MO Center= -9.4D-02, 1.1D-01, 6.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179522 11 O s 262 -0.179295 11 O s
66 0.172040 3 C py 260 0.166042 11 O py
229 0.146821 10 C s 313 0.139584 15 H s
62 0.125975 3 C py 165 -0.124840 7 O s
132 0.120264 6 C s 95 -0.119043 4 N py
Vector 23 Occ=2.000000D+00 E=-4.547630D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299247 7 O px 165 0.291608 7 O s
161 0.227138 7 O s 158 0.215061 7 O px
133 -0.205636 6 C px 166 0.194960 7 O px
129 -0.140721 6 C px 14 0.137055 1 C s
132 -0.130554 6 C s 43 -0.116755 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414606D-01
MO Center= -1.1D+00, -1.0D+00, 6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243464 11 O s 260 0.233179 11 O py
231 -0.181009 10 C py 258 -0.173731 11 O s
256 0.167095 11 O py 264 0.150419 11 O py
259 0.146287 11 O px 8 0.130611 1 C py
227 -0.122881 10 C py 255 0.104137 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385991D-01
MO Center= -1.4D+00, -5.4D-02, 7.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218194 1 C pz 5 0.155842 1 C pz
303 -0.153139 14 H s 293 0.145576 13 H s
13 0.137382 1 C pz 135 -0.129713 6 C pz
38 0.118260 2 C pz 164 -0.116566 7 O pz
302 -0.108200 14 H s 232 0.104523 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180689D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249010 1 C px 36 -0.239753 2 C px
3 0.171331 1 C px 32 -0.162613 2 C px
40 -0.139941 2 C px 11 0.138084 1 C px
35 0.108941 2 C s 94 -0.102427 4 N px
230 0.093458 10 C px 43 0.092553 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102979D-01
MO Center= -7.4D-01, -6.1D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212208 11 O pz 232 0.200338 10 C pz
265 0.176598 11 O pz 96 -0.146887 4 N pz
257 0.144620 11 O pz 9 -0.143549 1 C pz
193 0.137602 8 N pz 228 0.134488 10 C pz
236 0.121610 10 C pz 100 -0.118636 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012111D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245239 1 C py 283 0.217926 12 H s
4 0.176312 1 C py 282 0.154600 12 H s
12 0.151370 1 C py 231 0.131220 10 C py
284 0.121950 12 H s 293 -0.109759 13 H s
37 -0.107872 2 C py 259 -0.105913 11 O px
Vector 29 Occ=2.000000D+00 E=-3.717562D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209120 4 N pz 164 -0.201414 7 O pz
67 0.194592 3 C pz 100 0.180233 4 N pz
168 -0.168999 7 O pz 71 0.138832 3 C pz
92 0.137535 4 N pz 160 -0.137429 7 O pz
63 0.129070 3 C pz 135 -0.118935 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.091709D-01
MO Center= 1.9D+00, -4.3D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361327 7 O py 167 0.324095 7 O py
159 0.251001 7 O py 151 0.150131 6 C dxy
259 -0.130385 11 O px 190 0.129036 8 N s
263 -0.116285 11 O px 260 0.105000 11 O py
255 -0.091006 11 O px 264 0.089649 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009497D-01
MO Center= 7.9D-01, -9.2D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304285 8 N pz 197 0.280878 8 N pz
261 -0.239230 11 O pz 164 -0.215830 7 O pz
265 -0.209475 11 O pz 189 0.200899 8 N pz
168 -0.187783 7 O pz 257 -0.163394 11 O pz
160 -0.147618 7 O pz 201 0.075310 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809080D-01
MO Center= -2.0D-01, -1.4D+00, -3.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327239 11 O px 263 0.305683 11 O px
255 0.227965 11 O px 163 0.182781 7 O py
167 0.171407 7 O py 260 -0.154416 11 O py
264 -0.143476 11 O py 191 0.127905 8 N px
159 0.126471 7 O py 256 -0.106804 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558968D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243326 2 C pz 96 -0.226890 4 N pz
100 -0.228005 4 N pz 42 0.208122 2 C pz
71 0.163666 3 C pz 34 0.160386 2 C pz
67 0.160476 3 C pz 164 0.159595 7 O pz
92 -0.150706 4 N pz 168 0.146841 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.694345D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.584439 2 C pz 75 -0.549850 3 C pz
71 -0.408269 3 C pz 236 0.281279 10 C pz
67 -0.264658 3 C pz 42 0.243468 2 C pz
104 0.222730 4 N pz 232 0.207992 10 C pz
17 -0.193725 1 C pz 265 -0.186529 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.471174D-02
MO Center= -7.0D-03, 2.9D+00, 2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.426085 1 C s 315 -2.391023 15 H s
237 1.646183 10 C s 74 1.518023 3 C py
43 -1.395986 2 C s 120 -1.056585 5 H s
44 0.987081 2 C px 72 0.612251 3 C s
239 0.604594 10 C py 73 -0.549277 3 C px
Vector 36 Occ=0.000000D+00 E=-5.713468D-03
MO Center= 8.9D-01, 2.1D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.625712 2 C pz 139 0.533926 6 C pz
135 0.333477 6 C pz 75 -0.324807 3 C pz
240 -0.317897 10 C pz 236 -0.303356 10 C pz
168 -0.251045 7 O pz 131 0.220072 6 C pz
172 -0.214225 7 O pz 42 0.209446 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.226322D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.718319 1 C s 43 -4.960087 2 C s
237 2.683609 10 C s 285 -1.593516 12 H s
305 -1.225224 14 H s 295 -1.212732 13 H s
120 1.159882 5 H s 72 -1.042850 3 C s
239 0.900841 10 C py 44 0.835381 2 C px
Vector 38 Occ=0.000000D+00 E= 4.493326D-03
MO Center= 5.9D-01, -7.3D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847416 2 C s 217 -1.644763 9 H s
315 1.639573 15 H s 101 1.479362 4 N s
14 -1.358119 1 C s 140 -1.356960 6 C s
44 -1.333959 2 C px 237 -1.107409 10 C s
285 1.098664 12 H s 238 0.848994 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561955D-02
MO Center= -3.1D-01, 3.3D-01, -4.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.838164 1 C s 43 -3.712804 2 C s
315 3.258555 15 H s 217 1.983497 9 H s
120 -1.891448 5 H s 72 -1.690465 3 C s
74 -1.613562 3 C py 305 -1.599796 14 H s
295 -1.388108 13 H s 198 1.189962 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830715D-02
MO Center= -1.6D+00, 2.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.973734 13 H s 305 -1.924549 14 H s
75 1.127323 3 C pz 46 -0.982990 2 C pz
240 0.547782 10 C pz 143 0.544147 6 C pz
104 -0.428601 4 N pz 43 0.406999 2 C s
201 -0.334603 8 N pz 17 -0.310768 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.741368D-02
MO Center= -1.2D+00, 7.7D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.068244 1 C s 43 -10.018354 2 C s
237 4.983189 10 C s 44 3.237686 2 C px
315 3.125936 15 H s 285 -3.098675 12 H s
15 2.493012 1 C px 45 2.225668 2 C py
72 -2.050660 3 C s 101 -2.059128 4 N s
Vector 42 Occ=0.000000D+00 E= 4.654498D-02
MO Center= -7.3D-01, 3.6D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.365336 1 C s 285 4.079680 12 H s
43 -3.898699 2 C s 237 3.140077 10 C s
315 -2.434632 15 H s 44 2.312062 2 C px
198 -1.850883 8 N s 15 1.774243 1 C px
295 -1.667190 13 H s 239 1.430373 10 C py
Vector 43 Occ=0.000000D+00 E= 5.321820D-02
MO Center= -1.2D+00, 1.8D-01, 7.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.216431 14 H s 295 3.135507 13 H s
46 1.741374 2 C pz 17 -1.729589 1 C pz
75 -1.310031 3 C pz 240 -1.003982 10 C pz
143 -0.981612 6 C pz 201 0.581492 8 N pz
104 0.401515 4 N pz 71 0.170175 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.808371D-02
MO Center= -4.5D-01, 2.9D-01, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.532993 1 C pz 295 -1.370610 13 H s
75 1.273566 3 C pz 305 1.068166 14 H s
143 -0.945643 6 C pz 240 -0.835786 10 C pz
46 -0.809855 2 C pz 315 -0.595310 15 H s
43 0.543185 2 C s 285 0.458846 12 H s
Vector 45 Occ=0.000000D+00 E= 7.217616D-02
MO Center= 5.1D-01, 2.9D-01, -1.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.745783 15 H s 43 5.273049 2 C s
285 4.118171 12 H s 72 3.122082 3 C s
74 3.110001 3 C py 101 -2.783528 4 N s
141 -2.737218 6 C px 14 -2.312286 1 C s
44 -1.601411 2 C px 198 -1.546715 8 N s
Vector 46 Occ=0.000000D+00 E= 7.380933D-02
MO Center= -6.2D-01, 7.7D-01, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.105002 2 C s 14 -18.248140 1 C s
237 -8.587483 10 C s 44 -8.400225 2 C px
72 6.027663 3 C s 15 -4.907764 1 C px
73 3.171355 3 C px 45 -3.068338 2 C py
101 -3.081214 4 N s 140 2.898662 6 C s
Vector 47 Occ=0.000000D+00 E= 8.232760D-02
MO Center= -1.1D+00, 9.4D-01, 9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.686329 1 C s 43 -15.560211 2 C s
237 8.915704 10 C s 44 7.702630 2 C px
315 -7.620662 15 H s 74 7.164590 3 C py
15 5.496647 1 C px 239 5.219558 10 C py
140 -5.076320 6 C s 45 2.132750 2 C py
Vector 48 Occ=0.000000D+00 E= 9.322733D-02
MO Center= -5.7D-01, 1.8D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.943017 6 C s 315 -4.860196 15 H s
74 4.493443 3 C py 73 -3.022933 3 C px
120 -2.790860 5 H s 101 -2.392412 4 N s
72 2.252104 3 C s 238 -1.924978 10 C px
237 1.842396 10 C s 44 1.670721 2 C px
Vector 49 Occ=0.000000D+00 E= 9.828547D-02
MO Center= -7.8D-01, 2.8D-01, 4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.921952 1 C pz 46 -1.087474 2 C pz
294 -1.020510 13 H s 304 0.989429 14 H s
295 -0.946497 13 H s 305 0.777723 14 H s
236 -0.446854 10 C pz 139 -0.408346 6 C pz
13 0.381699 1 C pz 201 0.381557 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085254D-01
MO Center= 6.3D-02, -4.1D-01, -3.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.838873 8 N s 73 7.001372 3 C px
101 -7.018475 4 N s 43 5.540636 2 C s
14 -5.262904 1 C s 140 -5.225357 6 C s
237 -4.994860 10 C s 120 -4.129584 5 H s
45 4.078890 2 C py 217 3.167764 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127171D-01
MO Center= 7.4D-02, -5.2D-01, -8.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.898163 14 H s 240 2.658596 10 C pz
295 -2.671441 13 H s 143 -1.679601 6 C pz
17 1.654111 1 C pz 46 -1.539095 2 C pz
75 0.890877 3 C pz 14 -0.634592 1 C s
43 0.532001 2 C s 238 0.501524 10 C px
Vector 52 Occ=0.000000D+00 E= 1.141471D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.058187 1 C s 43 -9.369254 2 C s
238 -6.300241 10 C px 285 -4.018929 12 H s
237 3.896015 10 C s 217 3.751891 9 H s
198 3.680654 8 N s 45 3.522246 2 C py
295 -2.683064 13 H s 305 -2.447849 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198287D-01
MO Center= 2.8D-01, 3.4D-01, 5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.202269 1 C s 140 -7.420404 6 C s
73 6.107598 3 C px 237 4.636884 10 C s
141 4.275553 6 C px 142 -4.243012 6 C py
74 3.394412 3 C py 72 2.816719 3 C s
315 -2.669037 15 H s 266 -2.161488 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223353D-01
MO Center= -1.1D+00, 5.8D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.547209 1 C pz 295 -4.179513 13 H s
305 4.187998 14 H s 43 -1.569510 2 C s
46 -1.443882 2 C pz 143 1.176465 6 C pz
140 1.098299 6 C s 75 -0.886654 3 C pz
304 0.854346 14 H s 294 -0.812841 13 H s
Vector 55 Occ=0.000000D+00 E= 1.266771D-01
MO Center= -3.3D-01, -4.0D-01, 5.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.492278 2 C s 14 -13.821469 1 C s
238 9.508452 10 C px 45 -9.211485 2 C py
44 -7.656526 2 C px 142 5.398068 6 C py
72 4.613380 3 C s 15 -4.321327 1 C px
285 -3.813045 12 H s 237 -3.255574 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335119D-01
MO Center= 1.5D-01, -1.9D-01, -2.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.391759 1 C s 140 -7.637170 6 C s
315 4.437080 15 H s 141 4.346834 6 C px
73 4.314470 3 C px 237 4.107765 10 C s
120 -3.547963 5 H s 238 3.383158 10 C px
16 -3.207996 1 C py 305 -3.002005 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417554D-01
MO Center= 9.0D-02, 8.7D-01, 1.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.854332 2 C s 14 -11.062507 1 C s
315 -8.827198 15 H s 72 8.680194 3 C s
74 5.495636 3 C py 103 -5.346362 4 N py
217 -4.150495 9 H s 68 -3.918610 3 C s
142 -3.650036 6 C py 285 3.481765 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442186D-01
MO Center= -9.9D-01, -4.7D-02, 8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.751606 2 C pz 240 -3.565068 10 C pz
75 -3.227703 3 C pz 17 -2.490772 1 C pz
143 0.719356 6 C pz 44 0.597914 2 C px
42 -0.449793 2 C pz 295 0.368193 13 H s
305 -0.365790 14 H s 269 0.285065 11 O pz
Vector 59 Occ=0.000000D+00 E= 1.532920D-01
MO Center= -1.4D+00, 4.0D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.425776 2 C s 14 11.721892 1 C s
140 7.781892 6 C s 285 -6.686722 12 H s
16 4.795230 1 C py 73 4.631715 3 C px
72 -4.422809 3 C s 315 3.897610 15 H s
101 -3.087162 4 N s 237 2.858137 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616227D-01
MO Center= -9.2D-01, 7.9D-01, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.974189 2 C s 285 -6.972057 12 H s
315 6.552215 15 H s 74 -6.416578 3 C py
14 -5.752278 1 C s 140 -5.484123 6 C s
15 -4.891178 1 C px 142 -4.100276 6 C py
101 3.858671 4 N s 102 3.579860 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728158D-01
MO Center= -7.1D-01, -2.3D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.400814 2 C s 14 -20.879026 1 C s
44 -11.191660 2 C px 237 -10.183517 10 C s
239 -6.625918 10 C py 15 -5.761644 1 C px
140 5.557695 6 C s 72 5.368325 3 C s
142 -5.341055 6 C py 74 -4.054258 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738446D-01
MO Center= -1.5D+00, 1.1D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.337235 2 C s 305 -5.340518 14 H s
14 -5.217157 1 C s 295 4.897608 13 H s
17 -4.023479 1 C pz 44 -3.123565 2 C px
237 -2.677768 10 C s 104 -2.012507 4 N pz
46 1.995218 2 C pz 240 -1.875009 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810209D-01
MO Center= -5.0D-01, -1.3D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.417427 1 C s 43 -11.464503 2 C s
238 8.708478 10 C px 45 7.232990 2 C py
198 -6.952100 8 N s 15 6.311701 1 C px
16 -5.862067 1 C py 237 5.254764 10 C s
285 5.103867 12 H s 142 -3.659432 6 C py
Vector 64 Occ=0.000000D+00 E= 1.962537D-01
MO Center= -5.2D-01, 3.9D-01, -7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.509973 2 C s 14 38.924187 1 C s
44 21.558387 2 C px 237 20.106480 10 C s
15 8.695459 1 C px 45 7.062780 2 C py
238 -6.706728 10 C px 72 -6.557899 3 C s
239 6.407470 10 C py 101 -5.000261 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980068D-01
MO Center= 4.7D-01, 4.5D-01, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.515140 4 N s 140 -7.448772 6 C s
198 6.925246 8 N s 14 -5.822212 1 C s
136 -5.193613 6 C s 73 -4.719497 3 C px
43 4.643156 2 C s 74 4.481072 3 C py
315 -4.173784 15 H s 39 3.158099 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999771D-01
MO Center= -1.2D+00, 1.0D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.039331 2 C s 14 4.973942 1 C s
44 2.925073 2 C px 237 2.717829 10 C s
294 -2.267667 13 H s 304 2.195683 14 H s
75 -2.018791 3 C pz 240 1.788818 10 C pz
104 1.606566 4 N pz 201 -1.563184 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055782D-01
MO Center= -1.4D+00, 1.8D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.454793 1 C s 43 -67.325467 2 C s
237 31.709342 10 C s 44 29.102259 2 C px
15 14.824866 1 C px 72 -14.179846 3 C s
45 13.278957 2 C py 140 -11.650414 6 C s
239 5.292971 10 C py 199 5.163612 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117855D-01
MO Center= -2.0D-02, 2.7D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.899162 6 C s 14 14.778172 1 C s
238 11.432628 10 C px 73 9.871371 3 C px
237 7.232143 10 C s 72 6.730177 3 C s
15 6.103138 1 C px 198 -6.091933 8 N s
74 5.937494 3 C py 102 5.662475 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126960D-01
MO Center= 8.7D-01, -1.3D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.052984 8 N pz 46 2.651219 2 C pz
14 -2.615024 1 C s 240 -2.415031 10 C pz
104 2.380263 4 N pz 43 2.054979 2 C s
143 -2.063307 6 C pz 75 -1.850891 3 C pz
295 1.559581 13 H s 305 -1.405721 14 H s
Vector 70 Occ=0.000000D+00 E= 2.345092D-01
MO Center= 3.3D-02, 7.7D-01, 4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.792076 1 C s 43 -20.330580 2 C s
140 -17.188928 6 C s 73 8.512676 3 C px
44 6.727471 2 C px 45 6.744520 2 C py
15 6.607843 1 C px 72 -6.207936 3 C s
198 6.103000 8 N s 315 5.942087 15 H s
Vector 71 Occ=0.000000D+00 E= 2.410008D-01
MO Center= 1.0D-01, 9.8D-02, 7.0D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.067607 4 N s 74 5.865739 3 C py
315 -5.286382 15 H s 14 -4.920733 1 C s
73 -4.837209 3 C px 136 -3.998766 6 C s
45 -3.576966 2 C py 238 -2.403172 10 C px
198 2.179580 8 N s 233 -1.832843 10 C s
Vector 72 Occ=0.000000D+00 E= 2.437699D-01
MO Center= -4.9D-01, -1.2D-01, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.634046 1 C s 43 -21.482091 2 C s
73 8.459627 3 C px 44 7.722330 2 C px
45 7.647116 2 C py 237 7.302742 10 C s
140 -6.584720 6 C s 200 -6.426521 8 N py
15 6.355229 1 C px 238 -5.956926 10 C px
Vector 73 Occ=0.000000D+00 E= 2.609680D-01
MO Center= -8.2D-02, 3.6D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.100150 2 C s 14 -12.643913 1 C s
140 -8.714132 6 C s 238 6.809577 10 C px
198 -5.833767 8 N s 237 -5.726570 10 C s
74 -5.388282 3 C py 44 -4.666270 2 C px
285 4.288108 12 H s 72 3.863156 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630684D-01
MO Center= 1.5D+00, -3.9D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.233086 2 C pz 240 -1.985050 10 C pz
172 1.889494 7 O pz 143 -1.837390 6 C pz
17 -1.538887 1 C pz 295 1.307951 13 H s
269 1.237927 11 O pz 305 -1.181332 14 H s
201 1.054539 8 N pz 44 0.968765 2 C px
Vector 75 Occ=0.000000D+00 E= 2.715069D-01
MO Center= 6.9D-01, -2.3D-01, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.608206 2 C s 14 -15.104129 1 C s
44 -12.154620 2 C px 198 9.802085 8 N s
237 -9.425011 10 C s 238 6.921099 10 C px
45 -6.420643 2 C py 101 -6.305727 4 N s
140 -5.616627 6 C s 73 5.096128 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865856D-01
MO Center= 8.6D-01, 7.0D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.232366 4 N s 198 -9.990305 8 N s
238 6.911337 10 C px 74 -6.221194 3 C py
72 -6.073946 3 C s 73 -5.354371 3 C px
315 5.231036 15 H s 43 -4.446495 2 C s
103 3.661907 4 N py 102 -3.622530 4 N px
Vector 77 Occ=0.000000D+00 E= 2.981985D-01
MO Center= 5.0D-01, 8.5D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.016280 8 N s 74 -13.316342 3 C py
315 11.134894 15 H s 14 -9.706169 1 C s
103 8.767971 4 N py 237 -7.880003 10 C s
238 -6.039012 10 C px 45 4.802754 2 C py
119 -4.525386 5 H s 142 4.337363 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031427D-01
MO Center= -4.5D-01, -7.8D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.407876 1 C s 238 8.952795 10 C px
198 -6.546033 8 N s 74 5.729228 3 C py
216 5.367564 9 H s 200 4.964921 8 N py
15 4.667542 1 C px 237 4.662304 10 C s
199 -4.473935 8 N px 239 4.352089 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043243D-01
MO Center= -2.2D-01, -1.3D+00, 1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.939226 3 C px 140 -9.823541 6 C s
14 9.193462 1 C s 101 -8.352170 4 N s
45 8.040404 2 C py 233 -6.144352 10 C s
239 -6.164152 10 C py 136 -5.691248 6 C s
200 5.403753 8 N py 141 5.300056 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176787D-01
MO Center= 6.5D-02, -7.6D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.540139 2 C px 43 -5.090315 2 C s
101 -4.727552 4 N s 140 -4.038411 6 C s
240 -4.042169 10 C pz 14 3.660241 1 C s
10 -3.634841 1 C s 103 -3.145938 4 N py
119 2.925082 5 H s 15 2.886713 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187804D-01
MO Center= -1.7D-01, -1.8D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.598608 2 C px 43 -8.073775 2 C s
101 -6.431507 4 N s 140 -5.442939 6 C s
14 5.296865 1 C s 10 -4.947157 1 C s
103 -4.732215 4 N py 119 4.367495 5 H s
15 3.992149 1 C px 237 3.633595 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283862D-01
MO Center= 1.5D-01, 1.4D-01, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.330962 1 C s 43 -16.723627 2 C s
237 9.290137 10 C s 142 7.867656 6 C py
199 6.496961 8 N px 72 -5.523140 3 C s
102 -5.237208 4 N px 39 -4.344439 2 C s
10 3.867904 1 C s 103 -3.843742 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412453D-01
MO Center= 1.2D+00, -8.8D-02, -7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.567678 1 C s 140 -25.914902 6 C s
43 -22.512965 2 C s 44 19.567937 2 C px
237 18.451529 10 C s 141 11.135908 6 C px
15 6.642226 1 C px 45 5.561572 2 C py
39 -4.456498 2 C s 238 4.234898 10 C px
Vector 84 Occ=0.000000D+00 E= 3.574853D-01
MO Center= 3.2D-01, -1.0D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.823950 2 C s 14 -15.131848 1 C s
238 12.163539 10 C px 72 7.933893 3 C s
140 -6.649051 6 C s 102 5.809379 4 N px
44 -5.718911 2 C px 200 5.472030 8 N py
169 -5.314435 7 O s 74 5.171719 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645087D-01
MO Center= -4.9D-01, -4.6D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.926654 11 O s 74 7.764536 3 C py
200 -7.117183 8 N py 14 6.687921 1 C s
198 5.644891 8 N s 103 -5.541815 4 N py
45 -5.511664 2 C py 216 -5.347622 9 H s
237 4.964675 10 C s 142 4.923862 6 C py
Vector 86 Occ=0.000000D+00 E= 3.701838D-01
MO Center= 1.5D-01, -3.1D-01, 1.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.412858 2 C s 14 -14.919600 1 C s
103 -9.730806 4 N py 44 -9.358292 2 C px
200 -8.304837 8 N py 237 -7.856448 10 C s
45 -6.541058 2 C py 238 6.229311 10 C px
72 5.754909 3 C s 198 -5.359214 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959123D-01
MO Center= 2.5D-01, -2.3D-01, -2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.171309 2 C s 74 -6.947073 3 C py
169 -5.987607 7 O s 73 5.659792 3 C px
315 5.556176 15 H s 44 -5.362795 2 C px
239 -5.053642 10 C py 266 -4.622787 11 O s
198 3.864132 8 N s 39 -3.716999 2 C s
Vector 88 Occ=0.000000D+00 E= 4.205516D-01
MO Center= 2.5D-01, -4.0D-01, 2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.716560 2 C s 14 36.382510 1 C s
44 17.270154 2 C px 237 16.376110 10 C s
169 10.511483 7 O s 72 -9.432532 3 C s
15 7.975551 1 C px 140 -7.760714 6 C s
45 6.590753 2 C py 266 -5.824779 11 O s
Vector 89 Occ=0.000000D+00 E= 4.238757D-01
MO Center= -2.0D+00, 4.8D-01, 7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.198519 2 C s 14 -7.345814 1 C s
44 -3.668028 2 C px 237 -3.308044 10 C s
17 -3.089258 1 C pz 72 2.214288 3 C s
305 -2.082605 14 H s 169 -1.961572 7 O s
295 1.963781 13 H s 294 1.890288 13 H s
Vector 90 Occ=0.000000D+00 E= 4.478361D-01
MO Center= -7.3D-01, 4.4D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.828954 2 C s 14 -9.194247 1 C s
68 -8.817554 3 C s 233 8.785231 10 C s
72 6.564605 3 C s 101 6.451047 4 N s
198 -5.603954 8 N s 39 5.407576 2 C s
44 -5.142633 2 C px 103 -4.858225 4 N py
Vector 91 Occ=0.000000D+00 E= 4.538569D-01
MO Center= -1.1D+00, -1.9D-01, 8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.349678 1 C s 43 -47.384787 2 C s
237 23.384949 10 C s 44 20.448324 2 C px
140 -11.875973 6 C s 15 11.310869 1 C px
45 10.826811 2 C py 39 9.338053 2 C s
72 -7.927380 3 C s 68 -7.290588 3 C s
Vector 92 Occ=0.000000D+00 E= 4.615514D-01
MO Center= 5.7D-01, 2.0D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.989443 3 C s 199 7.732508 8 N px
233 7.168186 10 C s 10 -5.313601 1 C s
102 4.361845 4 N px 73 4.248190 3 C px
266 4.033976 11 O s 119 -3.798568 5 H s
140 -3.702937 6 C s 40 -3.635411 2 C px
Vector 93 Occ=0.000000D+00 E= 4.713482D-01
MO Center= -1.0D+00, 4.4D-01, 5.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.130634 3 C s 43 1.972362 2 C s
17 -1.897517 1 C pz 14 -1.547179 1 C s
136 -1.444857 6 C s 295 1.440196 13 H s
198 1.289050 8 N s 305 -1.294764 14 H s
44 -1.122117 2 C px 233 1.033876 10 C s
Vector 94 Occ=0.000000D+00 E= 4.878203D-01
MO Center= -2.0D+00, 9.8D-03, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.024803 1 C s 43 -12.414164 2 C s
238 -6.787388 10 C px 136 -6.676531 6 C s
266 -5.777160 11 O s 237 5.262878 10 C s
233 4.937886 10 C s 16 4.637302 1 C py
44 4.508099 2 C px 285 -4.372056 12 H s
Vector 95 Occ=0.000000D+00 E= 5.077190D-01
MO Center= -6.7D-01, 2.4D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.505122 2 C s 39 6.178021 2 C s
102 3.861497 4 N px 140 -3.848321 6 C s
238 3.821078 10 C px 73 3.661057 3 C px
69 3.541111 3 C px 101 -3.196674 4 N s
44 -3.063282 2 C px 41 2.952928 2 C py
Vector 96 Occ=0.000000D+00 E= 5.185431D-01
MO Center= -1.7D+00, 1.0D-01, 8.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.301156 2 C s 46 -3.199543 2 C pz
17 2.366437 1 C pz 13 -2.282902 1 C pz
305 2.074325 14 H s 295 -2.019120 13 H s
304 -1.805412 14 H s 14 -1.776579 1 C s
44 -1.745886 2 C px 240 1.580040 10 C pz
Vector 97 Occ=0.000000D+00 E= 5.237403D-01
MO Center= -9.8D-01, 1.2D+00, 2.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.441972 2 C s 14 -2.024774 1 C s
71 1.763898 3 C pz 304 1.462807 14 H s
294 -1.340292 13 H s 75 -1.144219 3 C pz
44 -1.071188 2 C px 13 0.907827 1 C pz
237 -0.882305 10 C s 136 -0.769381 6 C s
Vector 98 Occ=0.000000D+00 E= 5.301375D-01
MO Center= -4.6D-01, 1.3D-01, 7.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.775938 2 C s 14 -18.438850 1 C s
44 -11.562370 2 C px 136 -9.925346 6 C s
237 -8.893783 10 C s 45 -6.732434 2 C py
101 6.509300 4 N s 200 6.515403 8 N py
140 -6.427210 6 C s 198 6.367748 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362015D-01
MO Center= -5.4D-01, 8.8D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.442745 10 C s 73 -9.087665 3 C px
101 8.531061 4 N s 140 7.892942 6 C s
68 -7.447779 3 C s 198 -7.340588 8 N s
136 6.263754 6 C s 314 -4.911722 15 H s
45 -4.682842 2 C py 103 4.654290 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573582D-01
MO Center= -2.1D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.587839 2 C s 10 -19.143367 1 C s
14 -19.132268 1 C s 237 -10.121452 10 C s
44 -8.246088 2 C px 101 -6.193904 4 N s
72 6.106305 3 C s 6 5.962773 1 C s
68 5.111267 3 C s 239 -4.862311 10 C py
Vector 101 Occ=0.000000D+00 E= 5.657926D-01
MO Center= -2.4D-01, -1.2D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.651982 2 C s 14 -11.412067 1 C s
101 -9.868377 4 N s 44 -9.283288 2 C px
198 -8.616641 8 N s 238 7.722152 10 C px
68 6.214866 3 C s 72 6.151380 3 C s
233 5.886526 10 C s 200 5.535825 8 N py
Vector 102 Occ=0.000000D+00 E= 5.735092D-01
MO Center= -8.2D-01, -3.8D-01, 4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.123798 1 C pz 305 -2.022477 14 H s
295 1.983120 13 H s 43 1.658944 2 C s
294 -1.484871 13 H s 236 1.350627 10 C pz
304 1.196260 14 H s 46 -1.081803 2 C pz
139 -1.029899 6 C pz 14 -0.940911 1 C s
Vector 103 Occ=0.000000D+00 E= 5.840287D-01
MO Center= -4.6D-01, -6.4D-02, 1.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.427706 1 C pz 43 -2.116997 2 C s
46 -1.660963 2 C pz 304 1.589697 14 H s
139 1.564844 6 C pz 14 1.345555 1 C s
295 1.322903 13 H s 294 -1.312264 13 H s
305 -1.209088 14 H s 240 0.973256 10 C pz
Vector 104 Occ=0.000000D+00 E= 5.916646D-01
MO Center= -1.3D+00, -1.3D-01, 9.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.199962 10 C s 198 -8.027949 8 N s
39 -6.924615 2 C s 12 3.351552 1 C py
136 3.243998 6 C s 238 2.937992 10 C px
229 -2.834425 10 C s 194 -2.649997 8 N s
140 2.274103 6 C s 284 -2.126985 12 H s
Vector 105 Occ=0.000000D+00 E= 6.001870D-01
MO Center= -7.8D-01, 1.7D+00, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.084742 3 C s 74 10.641848 3 C py
101 -8.378111 4 N s 14 7.724764 1 C s
237 7.742777 10 C s 43 -7.196208 2 C s
140 7.222450 6 C s 314 -6.904067 15 H s
315 -6.399225 15 H s 136 5.451700 6 C s
Vector 106 Occ=0.000000D+00 E= 6.111815D-01
MO Center= 2.0D-01, 2.2D-01, -2.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.503224 10 C pz 139 1.167985 6 C pz
199 -0.938856 8 N px 43 0.897036 2 C s
102 0.890674 4 N px 142 -0.785175 6 C py
42 -0.753689 2 C pz 136 -0.725807 6 C s
104 -0.691819 4 N pz 101 0.664215 4 N s
Vector 107 Occ=0.000000D+00 E= 6.141591D-01
MO Center= -4.8D-01, 1.1D-01, 5.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.781239 6 C s 14 15.506101 1 C s
43 -15.494277 2 C s 39 -9.661385 2 C s
198 -8.200912 8 N s 237 7.885078 10 C s
10 7.228396 1 C s 45 6.285258 2 C py
101 -5.789788 4 N s 44 5.344708 2 C px
Vector 108 Occ=0.000000D+00 E= 6.235352D-01
MO Center= -8.1D-01, 3.2D-01, 1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.044593 2 C s 46 -1.998274 2 C pz
42 1.874044 2 C pz 14 -1.826299 1 C s
236 -1.195444 10 C pz 237 -0.938363 10 C s
17 0.913195 1 C pz 44 -0.896237 2 C px
136 -0.870857 6 C s 240 0.789288 10 C pz
Vector 109 Occ=0.000000D+00 E= 6.326277D-01
MO Center= 8.4D-01, 4.8D-01, 1.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.501738 2 C s 14 -13.795756 1 C s
136 -8.389334 6 C s 199 -8.360116 8 N px
102 7.674566 4 N px 237 -7.282813 10 C s
142 -7.174680 6 C py 44 -7.119271 2 C px
72 6.894578 3 C s 198 -5.880562 8 N s
Vector 110 Occ=0.000000D+00 E= 6.413797D-01
MO Center= 7.3D-01, 2.5D-01, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.402104 6 C s 39 9.942862 2 C s
10 -9.857833 1 C s 14 -8.322848 1 C s
140 7.689963 6 C s 169 -5.744128 7 O s
132 -5.608617 6 C s 238 -4.090191 10 C px
200 -3.530742 8 N py 304 3.416763 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568232D-01
MO Center= 1.7D-01, 1.2D-01, -2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.177660 10 C s 43 12.659937 2 C s
68 8.972871 3 C s 101 -7.973973 4 N s
238 7.023521 10 C px 72 4.977167 3 C s
198 -4.482131 8 N s 229 -4.397979 10 C s
44 -4.373619 2 C px 199 4.176157 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692526D-01
MO Center= -6.0D-01, -2.7D-01, 5.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.501196 2 C s 10 9.346790 1 C s
266 -6.423057 11 O s 233 6.006330 10 C s
74 5.843036 3 C py 40 4.705940 2 C px
45 -4.034443 2 C py 68 3.973682 3 C s
234 -3.783732 10 C px 314 -3.629552 15 H s
Vector 113 Occ=0.000000D+00 E= 6.840134D-01
MO Center= -4.9D-01, -9.3D-02, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.389546 10 C s 39 10.783101 2 C s
14 -6.955190 1 C s 200 6.684824 8 N py
44 6.383139 2 C px 103 6.158254 4 N py
119 -5.632657 5 H s 140 -4.969788 6 C s
216 4.937675 9 H s 40 4.844530 2 C px
Vector 114 Occ=0.000000D+00 E= 6.914352D-01
MO Center= 3.6D-01, 8.7D-01, -2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.061882 2 C px 39 1.983745 2 C s
68 -1.981874 3 C s 233 -1.617278 10 C s
304 1.574506 14 H s 42 -1.555488 2 C pz
14 -1.267046 1 C s 13 1.253998 1 C pz
140 -1.111836 6 C s 137 -1.097798 6 C px
Vector 115 Occ=0.000000D+00 E= 6.963468D-01
MO Center= -3.7D-01, 2.9D-01, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.394091 8 N py 216 7.859062 9 H s
68 7.207206 3 C s 103 6.682283 4 N py
238 6.658599 10 C px 119 -6.237741 5 H s
10 -5.649084 1 C s 101 5.572785 4 N s
44 -5.413705 2 C px 233 -5.299094 10 C s
Vector 116 Occ=0.000000D+00 E= 7.108779D-01
MO Center= 3.1D-01, -6.1D-01, -3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.841197 2 C pz 201 1.717413 8 N pz
240 -1.545449 10 C pz 139 -1.038099 6 C pz
17 -0.982412 1 C pz 13 0.958944 1 C pz
295 0.863292 13 H s 305 -0.792986 14 H s
143 -0.748856 6 C pz 42 -0.674151 2 C pz
Vector 117 Occ=0.000000D+00 E= 7.121461D-01
MO Center= 3.3D-01, -1.1D-01, -1.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.778388 8 N s 39 7.871174 2 C s
140 -6.463275 6 C s 68 -5.616889 3 C s
41 5.430360 2 C py 101 -5.446877 4 N s
70 4.685874 3 C py 97 -4.706853 4 N s
10 -3.938941 1 C s 138 3.827221 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350841D-01
MO Center= 7.7D-01, 2.7D-01, -4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.699225 1 C s 43 -18.291761 2 C s
140 -13.675119 6 C s 237 12.845052 10 C s
44 11.240938 2 C px 198 -6.646979 8 N s
101 6.360076 4 N s 233 6.343374 10 C s
15 5.362088 1 C px 68 5.329878 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511786D-01
MO Center= 8.6D-02, -6.6D-02, 4.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.077817 2 C s 68 -12.744015 3 C s
43 12.266040 2 C s 198 -7.516664 8 N s
40 7.393716 2 C px 103 -7.378193 4 N py
97 6.872740 4 N s 235 -6.710406 10 C py
72 5.872214 3 C s 74 5.751610 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710071D-01
MO Center= 3.9D-01, 9.6D-03, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.227737 2 C pz 201 1.129583 8 N pz
240 -1.097090 10 C pz 17 -1.063648 1 C pz
154 0.969237 6 C dyz 236 -0.815358 10 C pz
295 0.815339 13 H s 305 -0.765782 14 H s
198 -0.740141 8 N s 251 0.669666 10 C dyz
Vector 121 Occ=0.000000D+00 E= 7.777541D-01
MO Center= 3.4D-01, 1.2D+00, -4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.085400 4 N pz 100 -1.154765 4 N pz
42 1.107515 2 C pz 75 -1.077181 3 C pz
71 -1.028878 3 C pz 143 -0.902011 6 C pz
236 -0.758555 10 C pz 201 0.747999 8 N pz
13 -0.736585 1 C pz 101 -0.719261 4 N s
Vector 122 Occ=0.000000D+00 E= 7.918248D-01
MO Center= 4.6D-01, 6.4D-01, 1.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.360709 8 N s 101 14.219985 4 N s
68 -9.823291 3 C s 103 -8.732243 4 N py
97 -8.118963 4 N s 233 5.894340 10 C s
45 -5.808493 2 C py 199 5.392889 8 N px
119 5.321656 5 H s 70 5.209773 3 C py
Vector 123 Occ=0.000000D+00 E= 8.105178D-01
MO Center= 1.1D-01, -2.5D-01, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.349453 1 C s 43 -6.643662 2 C s
10 -3.940405 1 C s 101 -3.468183 4 N s
44 3.404485 2 C px 39 3.184616 2 C s
237 3.059223 10 C s 40 -2.488533 2 C px
97 2.370667 4 N s 233 -2.283736 10 C s
Vector 124 Occ=0.000000D+00 E= 8.122262D-01
MO Center= -1.8D-01, 4.0D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.434320 1 C s 43 -15.322150 2 C s
39 9.477594 2 C s 10 -9.058977 1 C s
44 7.888445 2 C px 237 7.859981 10 C s
101 -7.232156 4 N s 97 6.020539 4 N s
233 -5.843309 10 C s 136 -5.335865 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336396D-01
MO Center= -1.6D+00, 2.2D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.203813 10 C s 198 -0.987841 8 N s
101 0.930469 4 N s 97 -0.792182 4 N s
42 -0.758492 2 C pz 249 -0.744327 10 C dxz
84 -0.740030 3 C dxz 41 0.719728 2 C py
200 -0.629507 8 N py 86 -0.610495 3 C dyz
Vector 126 Occ=0.000000D+00 E= 8.407534D-01
MO Center= -2.3D-01, 1.2D-01, 2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.309571 2 C s 233 -10.760397 10 C s
140 -6.257879 6 C s 14 6.215753 1 C s
10 -4.886185 1 C s 97 4.610646 4 N s
73 4.281031 3 C px 41 -3.849072 2 C py
169 -3.822129 7 O s 200 3.798131 8 N py
Vector 127 Occ=0.000000D+00 E= 8.585294D-01
MO Center= -2.9D-01, 6.0D-01, 1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.843727 1 C s 69 -6.915879 3 C px
39 -6.513115 2 C s 138 5.977000 6 C py
234 5.518813 10 C px 198 5.457627 8 N s
41 -4.971554 2 C py 98 -4.528139 4 N px
40 4.164760 2 C px 43 4.065432 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931253D-01
MO Center= -6.9D-01, 2.5D-01, 3.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.914012 6 C dxz 100 -0.885702 4 N pz
14 0.817236 1 C s 249 0.650240 10 C dxz
104 0.628165 4 N pz 84 0.612840 3 C dxz
194 0.596705 8 N s 43 -0.586428 2 C s
291 0.533968 12 H pz 143 -0.392990 6 C pz
Vector 129 Occ=0.000000D+00 E= 9.024827D-01
MO Center= 1.1D-01, -1.1D-01, -1.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.873533 8 N s 10 8.548937 1 C s
97 7.844669 4 N s 266 6.025031 11 O s
262 5.607019 11 O s 235 5.553274 10 C py
233 -4.985510 10 C s 39 -4.559547 2 C s
138 -4.447371 6 C py 234 4.225500 10 C px
Vector 130 Occ=0.000000D+00 E= 9.174881D-01
MO Center= -4.0D-01, -9.3D-02, 2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.291028 8 N s 14 5.923701 1 C s
138 4.511702 6 C py 43 -4.172581 2 C s
237 4.014181 10 C s 97 -3.679346 4 N s
233 -3.633107 10 C s 40 3.501601 2 C px
234 -3.438850 10 C px 199 3.101311 8 N px
Vector 131 Occ=0.000000D+00 E= 9.469805D-01
MO Center= 8.8D-02, -2.7D-01, -6.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.248958 1 C s 43 -12.957891 2 C s
194 12.354742 8 N s 39 -9.780700 2 C s
234 -8.794322 10 C px 136 -7.666239 6 C s
137 7.509308 6 C px 44 6.869735 2 C px
140 -6.898372 6 C s 10 6.695167 1 C s
Vector 132 Occ=0.000000D+00 E= 9.673445D-01
MO Center= -1.2D+00, 5.2D-01, 9.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.924366 2 C pz 71 -1.510362 3 C pz
86 1.303626 3 C dyz 100 1.104686 4 N pz
236 -0.815945 10 C pz 13 -0.811605 1 C pz
197 0.584214 8 N pz 293 0.571349 13 H s
303 -0.573302 14 H s 17 0.537317 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926246D-01
MO Center= -8.8D-02, 2.4D-01, 6.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.007402 8 N pz 71 1.313934 3 C pz
154 1.308389 6 C dyz 100 -1.102131 4 N pz
13 0.933012 1 C pz 249 -0.901389 10 C dxz
28 -0.896811 1 C dyz 321 -0.799287 15 H pz
68 0.774030 3 C s 303 0.742668 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990313D-01
MO Center= -5.9D-01, 7.0D-01, 4.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.903542 3 C s 97 -10.847092 4 N s
40 -9.391181 2 C px 39 -6.617439 2 C s
234 5.675939 10 C px 41 -5.243186 2 C py
43 5.009624 2 C s 70 -4.952416 3 C py
14 -4.144286 1 C s 169 -4.032634 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019200D+00
MO Center= -6.3D-01, 4.0D-01, 4.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.309553 10 C s 10 -8.179154 1 C s
97 -6.882806 4 N s 40 -6.697305 2 C px
136 6.568072 6 C s 69 6.337305 3 C px
41 6.204820 2 C py 68 5.744579 3 C s
235 4.321371 10 C py 102 3.337026 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047106D+00
MO Center= -6.8D-01, 1.2D-01, 4.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 1.734907 10 C dyz 42 -1.379081 2 C pz
236 1.117811 10 C pz 28 1.041417 1 C dyz
57 0.846378 2 C dyz 100 0.794180 4 N pz
84 -0.755411 3 C dxz 152 0.748971 6 C dxz
26 0.717265 1 C dxz 293 0.676639 13 H s
Vector 137 Occ=0.000000D+00 E= 1.048515D+00
MO Center= -1.2D+00, -1.4D-01, 9.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.209495 2 C px 10 9.547384 1 C s
233 -8.287719 10 C s 194 6.716360 8 N s
68 -6.164491 3 C s 235 -5.198073 10 C py
39 4.346943 2 C s 70 4.323307 3 C py
43 -3.808605 2 C s 169 3.672403 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066603D+00
MO Center= 2.7D-01, -2.2D-01, -2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.769213 1 C pz 100 -1.450269 4 N pz
42 -1.199414 2 C pz 197 -1.102965 8 N pz
168 1.012709 7 O pz 265 0.972964 11 O pz
71 0.858946 3 C pz 139 0.842080 6 C pz
172 -0.840653 7 O pz 152 -0.828836 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094606D+00
MO Center= 4.0D-01, 3.7D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.513503 3 C s 40 -6.441840 2 C px
266 6.028019 11 O s 10 -5.740153 1 C s
70 -5.640240 3 C py 39 -5.490378 2 C s
169 -5.210967 7 O s 238 5.083027 10 C px
140 -4.867432 6 C s 235 4.837529 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105584D+00
MO Center= 3.5D-01, -6.1D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.271314 6 C s 39 -5.984263 2 C s
235 4.199543 10 C py 266 3.417552 11 O s
169 -2.997073 7 O s 141 2.628658 6 C px
196 -2.356626 8 N py 140 -2.341492 6 C s
239 2.220383 10 C py 41 2.156137 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109864D+00
MO Center= -8.7D-01, 1.5D-01, 1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.276783 1 C pz 293 -1.536355 13 H s
303 1.465921 14 H s 100 1.411013 4 N pz
28 -1.331990 1 C dyz 17 -1.063289 1 C pz
265 0.906225 11 O pz 240 0.881891 10 C pz
152 0.832844 6 C dxz 269 -0.806070 11 O pz
Vector 142 Occ=0.000000D+00 E= 1.116904D+00
MO Center= 6.4D-01, 2.5D-01, -5.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.612691 10 C s 39 -8.012983 2 C s
235 4.436808 10 C py 40 -4.191661 2 C px
41 4.086337 2 C py 43 -3.778432 2 C s
262 -3.276972 11 O s 10 -3.225935 1 C s
165 2.780770 7 O s 198 -2.659288 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123241D+00
MO Center= -3.0D-02, 6.1D-01, 9.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.333783 2 C s 13 -1.191167 1 C pz
68 -1.195857 3 C s 168 1.083766 7 O pz
84 -1.037035 3 C dxz 26 -0.981112 1 C dxz
70 0.978737 3 C py 100 0.979226 4 N pz
86 0.939803 3 C dyz 42 0.815613 2 C pz
Vector 144 Occ=0.000000D+00 E= 1.135806D+00
MO Center= -1.5D-02, -2.1D-01, 3.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.393339 3 C s 43 6.452333 2 C s
41 -5.688296 2 C py 233 -5.335593 10 C s
39 -5.282791 2 C s 235 -5.076203 10 C py
70 -4.681565 3 C py 136 4.617874 6 C s
14 -4.148301 1 C s 99 4.000305 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140549D+00
MO Center= -2.0D-01, -1.0D+00, -5.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.419934 10 C s 136 9.114387 6 C s
194 -8.343620 8 N s 97 -8.034452 4 N s
266 -5.127357 11 O s 39 -4.818088 2 C s
137 -4.441654 6 C px 196 -3.686136 8 N py
41 3.554977 2 C py 43 3.404246 2 C s
Vector 146 Occ=0.000000D+00 E= 1.172338D+00
MO Center= 1.1D+00, 7.5D-02, -6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.424810 7 O pz 240 -1.345380 10 C pz
197 1.290521 8 N pz 139 -1.191718 6 C pz
46 1.182499 2 C pz 13 0.990543 1 C pz
172 -0.976811 7 O pz 100 0.953044 4 N pz
43 0.923250 2 C s 143 0.909548 6 C pz
Vector 147 Occ=0.000000D+00 E= 1.180297D+00
MO Center= 1.1D+00, 4.4D-02, -9.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.217493 2 C s 43 5.310446 2 C s
41 5.058090 2 C py 233 -4.440650 10 C s
194 4.383435 8 N s 69 4.199561 3 C px
73 3.657495 3 C px 169 -3.612272 7 O s
142 -3.433733 6 C py 102 3.337935 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189916D+00
MO Center= -6.3D-01, 2.9D-01, 1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.884691 1 C s 43 -19.259488 2 C s
136 -9.614544 6 C s 237 8.796837 10 C s
39 8.627727 2 C s 44 8.057318 2 C px
10 7.620945 1 C s 97 7.513855 4 N s
165 6.932986 7 O s 233 -6.551300 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190536D+00
MO Center= -1.0D+00, -1.1D+00, 2.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.013129 1 C s 43 -4.831621 2 C s
13 2.464620 1 C pz 237 2.289151 10 C s
44 2.147615 2 C px 233 -2.085338 10 C s
136 -2.003774 6 C s 10 1.970398 1 C s
39 1.979562 2 C s 97 1.722930 4 N s
Vector 150 Occ=0.000000D+00 E= 1.216299D+00
MO Center= -1.8D-01, 3.2D-01, 1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.371704 2 C s 14 20.773117 1 C s
136 11.234334 6 C s 237 10.383999 10 C s
44 9.436618 2 C px 97 -8.328455 4 N s
194 -7.252492 8 N s 233 6.904726 10 C s
10 5.822224 1 C s 41 5.340761 2 C py
Vector 151 Occ=0.000000D+00 E= 1.229981D+00
MO Center= -1.2D+00, -3.4D-01, 6.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.805310 2 C s 233 14.141491 10 C s
14 -12.755458 1 C s 10 -9.174515 1 C s
44 -7.219284 2 C px 41 6.878034 2 C py
235 6.900007 10 C py 237 -6.710203 10 C s
40 -5.448023 2 C px 238 5.088771 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234182D+00
MO Center= -9.4D-01, 1.4D-01, 4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -2.536114 10 C s 39 2.496854 2 C s
43 1.722772 2 C s 57 1.632435 2 C dyz
14 -1.495073 1 C s 86 1.339383 3 C dyz
26 -1.299154 1 C dxz 68 -1.252206 3 C s
136 -1.177121 6 C s 46 -1.158016 2 C pz
Vector 153 Occ=0.000000D+00 E= 1.238882D+00
MO Center= -3.9D-01, 7.0D-02, 4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.143582 2 C s 39 19.666082 2 C s
14 -17.266647 1 C s 233 -15.918280 10 C s
136 -13.129388 6 C s 97 9.584285 4 N s
44 -8.963955 2 C px 237 -8.905698 10 C s
68 -6.930616 3 C s 70 6.693873 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256073D+00
MO Center= -7.0D-01, 2.0D-01, 3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.098109 10 C s 39 9.735925 2 C s
43 -7.205243 2 C s 14 5.976669 1 C s
68 -5.894087 3 C s 41 -5.218530 2 C py
235 -4.461057 10 C py 44 3.983324 2 C px
64 3.437465 3 C s 97 -3.383759 4 N s
Vector 155 Occ=0.000000D+00 E= 1.275915D+00
MO Center= -6.3D-01, 7.1D-01, 7.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.391200 3 C s 39 -12.307373 2 C s
70 -10.559780 3 C py 194 -10.495947 8 N s
40 -9.893926 2 C px 41 -9.502886 2 C py
97 -9.162684 4 N s 101 -9.149477 4 N s
234 6.474024 10 C px 98 6.318862 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281215D+00
MO Center= -6.7D-01, -1.2D-01, 5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.327411 2 C s 43 6.633987 2 C s
136 -6.607483 6 C s 262 -6.181088 11 O s
233 6.020202 10 C s 69 5.811118 3 C px
140 -5.702592 6 C s 97 -5.666615 4 N s
98 5.663267 4 N px 238 5.681961 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303187D+00
MO Center= -1.0D+00, -5.3D-02, 6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.161585 1 C pz 55 1.608720 2 C dxz
57 -1.303801 2 C dyz 304 1.162811 14 H s
294 -1.043119 13 H s 68 -0.993072 3 C s
97 0.994587 4 N s 194 0.939040 8 N s
234 -0.929245 10 C px 210 0.804764 8 N dxz
Vector 158 Occ=0.000000D+00 E= 1.313642D+00
MO Center= -7.2D-01, -2.2D-01, 5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.884081 2 C s 136 -10.279373 6 C s
233 9.378532 10 C s 194 7.346285 8 N s
68 -5.542515 3 C s 196 5.096006 8 N py
235 -4.925433 10 C py 262 -4.492440 11 O s
43 4.002081 2 C s 70 3.779168 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340823D+00
MO Center= -5.7D-01, 3.9D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.558919 10 C s 43 10.971889 2 C s
68 -8.339440 3 C s 41 7.353765 2 C py
136 -5.921917 6 C s 165 5.434507 7 O s
14 -5.229401 1 C s 103 -4.675231 4 N py
44 -4.339852 2 C px 69 4.346127 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351774D+00
MO Center= 1.1D-01, 1.4D-01, -1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.083268 2 C s 138 -5.489408 6 C py
69 4.857508 3 C px 41 4.705683 2 C py
99 -4.684243 4 N py 137 4.388381 6 C px
199 -4.347195 8 N px 98 4.191797 4 N px
233 -4.210561 10 C s 10 -3.829701 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373466D+00
MO Center= -2.6D-01, -5.0D-02, 1.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.283545 1 C dyz 39 1.466508 2 C s
212 -1.236488 8 N dyz 26 -1.228807 1 C dxz
46 -1.017972 2 C pz 17 0.950290 1 C pz
210 -0.874916 8 N dxz 293 0.812172 13 H s
291 -0.807961 12 H pz 305 0.742690 14 H s
Vector 162 Occ=0.000000D+00 E= 1.379820D+00
MO Center= -2.9D-01, 5.7D-01, 1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.694319 6 C s 43 -9.126332 2 C s
262 7.874638 11 O s 233 6.797237 10 C s
235 6.707220 10 C py 68 -5.073317 3 C s
14 4.905876 1 C s 165 -4.580280 7 O s
40 -4.202288 2 C px 39 3.895406 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397151D+00
MO Center= 4.1D-01, 9.7D-01, -7.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.236753 3 C s 233 -9.107565 10 C s
119 -6.141924 5 H s 102 5.529828 4 N px
195 -5.387461 8 N px 234 -4.114268 10 C px
199 -3.700902 8 N px 103 3.361852 4 N py
64 -3.337044 3 C s 98 3.327512 4 N px
Vector 164 Occ=0.000000D+00 E= 1.412350D+00
MO Center= -3.3D-01, -3.3D-01, 4.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.722930 6 C s 68 -7.520854 3 C s
39 7.446465 2 C s 43 -6.164735 2 C s
137 -5.332550 6 C px 262 -5.100167 11 O s
235 -4.807883 10 C py 216 -4.667598 9 H s
69 -3.958719 3 C px 165 3.925989 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426215D+00
MO Center= -1.8D+00, -7.5D-02, 7.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.552542 1 C pz 28 -2.555275 1 C dyz
293 -2.533866 13 H s 303 2.539049 14 H s
304 1.806029 14 H s 9 1.726325 1 C pz
294 -1.585133 13 H s 301 1.427983 13 H pz
311 1.386776 14 H pz 305 -1.055215 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446885D+00
MO Center= -5.5D-01, -1.0D-02, 3.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.214628 2 C s 233 4.625011 10 C s
216 -4.594386 9 H s 14 -4.138049 1 C s
45 -3.797759 2 C py 198 3.685704 8 N s
195 3.503053 8 N px 68 3.466961 3 C s
136 -3.350518 6 C s 39 -3.242572 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455092D+00
MO Center= -2.8D-01, 2.4D-01, 3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.101169 2 C px 136 11.419051 6 C s
39 9.173930 2 C s 97 8.931824 4 N s
235 -7.471344 10 C py 68 -7.421943 3 C s
70 7.258226 3 C py 194 6.368856 8 N s
266 -6.114936 11 O s 233 6.016001 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468601D+00
MO Center= -7.6D-01, 7.8D-03, 4.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.978716 3 C s 136 8.819996 6 C s
101 -8.029604 4 N s 39 -6.631094 2 C s
10 5.452092 1 C s 97 -5.293205 4 N s
233 4.821681 10 C s 195 -3.878218 8 N px
41 -3.842353 2 C py 64 -3.665129 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480754D+00
MO Center= -2.7D-01, 3.1D-01, 2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.989310 2 C dyz 26 1.883203 1 C dxz
28 -1.819117 1 C dyz 84 1.666218 3 C dxz
86 1.438382 3 C dyz 55 1.387842 2 C dxz
113 1.216974 4 N dxz 43 -1.201235 2 C s
14 1.146662 1 C s 10 1.017031 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486238D+00
MO Center= -7.0D-01, 8.4D-01, 2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.967680 1 C s 43 -7.756767 2 C s
10 7.181587 1 C s 39 6.453678 2 C s
136 -6.419764 6 C s 74 5.998162 3 C py
103 -5.713547 4 N py 68 -5.468439 3 C s
70 5.101088 3 C py 119 4.875709 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492504D+00
MO Center= -1.8D-01, 2.8D-02, 6.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.147247 1 C dyz 303 2.091472 14 H s
10 2.029879 1 C s 293 -1.867318 13 H s
13 1.560332 1 C pz 68 1.498835 3 C s
26 -1.433194 1 C dxz 39 -1.382853 2 C s
233 1.345216 10 C s 210 1.264925 8 N dxz
Vector 172 Occ=0.000000D+00 E= 1.511005D+00
MO Center= -1.2D+00, 2.2D-01, 7.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.635561 2 C s 68 -13.850338 3 C s
233 -13.828190 10 C s 10 -12.772019 1 C s
195 -5.764528 8 N px 40 5.242771 2 C px
198 4.644051 8 N s 6 4.407661 1 C s
29 4.138215 1 C dzz 70 4.021238 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519347D+00
MO Center= 1.9D-01, 2.1D-01, -1.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.899252 8 N s 233 -3.671155 10 C s
194 3.217563 8 N s 97 -2.559262 4 N s
39 -2.435948 2 C s 26 -2.132524 1 C dxz
101 -2.063897 4 N s 14 -2.009368 1 C s
234 -1.989033 10 C px 136 -1.975876 6 C s
Vector 174 Occ=0.000000D+00 E= 1.523468D+00
MO Center= 1.3D-01, -2.6D-01, -3.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.503712 2 C s 68 -11.525173 3 C s
198 -10.611296 8 N s 97 8.482972 4 N s
101 7.498645 4 N s 194 -6.409493 8 N s
40 6.217534 2 C px 138 -5.760503 6 C py
70 5.247717 3 C py 14 4.551389 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533522D+00
MO Center= 6.3D-01, 3.6D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.756887 6 C s 137 -12.251135 6 C px
165 11.116955 7 O s 97 -9.798668 4 N s
194 -8.448080 8 N s 101 -8.405961 4 N s
68 7.403120 3 C s 195 6.652564 8 N px
99 6.419897 4 N py 132 -5.786702 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565670D+00
MO Center= -1.8D-01, 4.1D-01, 1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.383633 4 N px 41 8.237142 2 C py
233 8.083113 10 C s 69 7.871953 3 C px
235 6.023621 10 C py 138 -5.460494 6 C py
14 -4.693464 1 C s 140 4.327685 6 C s
40 -3.914241 2 C px 99 -3.844651 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591655D+00
MO Center= -1.1D+00, 6.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.273592 8 N s 98 -6.115776 4 N px
234 -6.020561 10 C px 41 5.408487 2 C py
40 4.470261 2 C px 140 -4.428395 6 C s
195 -4.142853 8 N px 165 -3.971365 7 O s
262 -3.856938 11 O s 64 -3.821934 3 C s
Vector 178 Occ=0.000000D+00 E= 1.619176D+00
MO Center= -1.0D+00, 2.5D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.992697 10 C s 10 -4.772581 1 C s
14 4.519735 1 C s 40 -4.496017 2 C px
235 4.279741 10 C py 39 -3.870181 2 C s
262 3.536085 11 O s 68 3.438706 3 C s
6 2.948644 1 C s 27 2.940122 1 C dyy
Vector 179 Occ=0.000000D+00 E= 1.619502D+00
MO Center= -5.6D-01, 4.0D-01, -1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -5.530482 10 C s 39 5.132173 2 C s
235 -4.031719 10 C py 40 3.964753 2 C px
68 -3.916842 3 C s 262 -3.290699 11 O s
10 2.664806 1 C s 26 -2.450930 1 C dxz
14 -2.415527 1 C s 55 -2.380015 2 C dxz
Vector 180 Occ=0.000000D+00 E= 1.637445D+00
MO Center= -1.1D+00, -2.6D-01, 5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.755296 2 C s 233 -16.655406 10 C s
68 -15.860576 3 C s 235 -13.137083 10 C py
40 12.792870 2 C px 262 -11.775200 11 O s
194 10.796839 8 N s 198 8.116636 8 N s
234 -7.433456 10 C px 196 6.622127 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675831D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.374591 1 C s 43 -12.418182 2 C s
237 7.516479 10 C s 99 6.508870 4 N py
140 -6.079338 6 C s 137 -5.920470 6 C px
44 4.845941 2 C px 196 -4.070447 8 N py
136 4.026080 6 C s 6 3.731969 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739057D+00
MO Center= 1.1D+00, 3.6D-01, -7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.314090 6 C s 194 -7.206594 8 N s
137 -6.757847 6 C px 97 -6.475278 4 N s
68 6.040474 3 C s 99 5.556039 4 N py
140 4.943081 6 C s 196 -4.557329 8 N py
198 -4.198459 8 N s 14 -4.135047 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775473D+00
MO Center= 5.0D-01, -7.4D-01, -3.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.490037 2 C s 249 1.329839 10 C dxz
154 -1.289281 6 C dyz 278 -1.175820 11 O dxz
183 1.103305 7 O dyz 57 -1.060374 2 C dyz
251 -0.851750 10 C dyz 197 -0.840276 8 N pz
10 -0.817138 1 C s 115 -0.700091 4 N dyz
Vector 184 Occ=0.000000D+00 E= 1.782454D+00
MO Center= -3.7D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.279660 1 C s 233 -5.758427 10 C s
39 -4.785118 2 C s 195 -4.768204 8 N px
137 4.466671 6 C px 41 -4.132812 2 C py
196 3.749717 8 N py 215 3.649222 9 H s
136 -3.611750 6 C s 194 3.414541 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786692D+00
MO Center= 2.2D-01, -1.2D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.571339 2 C s 233 -7.806201 10 C s
196 6.462317 8 N py 235 -5.751690 10 C py
98 4.857117 4 N px 64 4.235269 3 C s
215 4.207076 9 H s 85 3.688409 3 C dyy
216 3.605583 9 H s 10 -3.558966 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835200D+00
MO Center= 3.4D-01, -1.2D-01, -2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.665946 10 C px 41 -5.875653 2 C py
195 5.882956 8 N px 138 5.775080 6 C py
14 -5.650181 1 C s 43 5.657318 2 C s
196 4.735034 8 N py 233 -3.967612 10 C s
235 -3.894864 10 C py 69 -3.795330 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851131D+00
MO Center= 3.8D-01, -3.5D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.280143 8 N s 97 -5.613602 4 N s
43 -4.000747 2 C s 14 3.374354 1 C s
233 -3.073695 10 C s 41 -2.534180 2 C py
216 -2.367400 9 H s 200 -2.191904 8 N py
190 -2.105333 8 N s 213 -2.063506 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.927917D+00
MO Center= -6.9D-01, 7.1D-01, 5.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.744833 1 C s 194 6.716872 8 N s
97 -4.878745 4 N s 41 4.729590 2 C py
14 4.533996 1 C s 56 3.873083 2 C dyy
82 -3.738967 3 C dxx 69 3.603960 3 C px
43 -3.285868 2 C s 6 -3.117886 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985592D+00
MO Center= 7.8D-01, -2.5D-01, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.150149 6 C dyz 249 1.930072 10 C dxz
57 -1.740330 2 C dyz 210 1.680425 8 N dxz
113 -1.416425 4 N dxz 84 -1.324910 3 C dxz
183 -1.087384 7 O dyz 212 0.882828 8 N dyz
278 -0.705444 11 O dxz 86 -0.701554 3 C dyz
Vector 190 Occ=0.000000D+00 E= 2.010994D+00
MO Center= 8.0D-01, 6.0D-01, -4.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.161548 4 N s 194 9.737578 8 N s
68 -7.797786 3 C s 39 7.175006 2 C s
233 -7.210843 10 C s 136 -5.413981 6 C s
14 4.860853 1 C s 137 4.714047 6 C px
101 -4.215806 4 N s 93 -3.998210 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038896D+00
MO Center= 3.1D-01, 4.1D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.085888 8 N s 14 9.497396 1 C s
43 -8.882191 2 C s 97 -6.423200 4 N s
198 -4.878805 8 N s 237 4.578692 10 C s
85 3.309608 3 C dyy 44 3.267450 2 C px
41 -3.058350 2 C py 138 2.859091 6 C py
Vector 192 Occ=0.000000D+00 E= 2.068666D+00
MO Center= 1.4D-01, -7.0D-02, -3.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.026274 8 N s 97 16.154076 4 N s
68 -13.766110 3 C s 136 -9.908646 6 C s
40 9.803693 2 C px 39 9.718933 2 C s
137 7.308337 6 C px 233 -6.577925 10 C s
70 6.355958 3 C py 235 -5.997934 10 C py
Vector 193 Occ=0.000000D+00 E= 2.087340D+00
MO Center= 1.6D+00, -6.4D-02, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.559172 8 N s 97 2.635396 4 N s
68 -2.397935 3 C s 152 2.392486 6 C dxz
181 1.922722 7 O dxz 136 -1.704759 6 C s
39 1.676536 2 C s 40 1.677013 2 C px
137 1.233900 6 C px 168 -1.170941 7 O pz
Vector 194 Occ=0.000000D+00 E= 2.125990D+00
MO Center= -2.3D-01, -1.1D+00, 1.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.599530 10 C dyz 194 -1.989310 8 N s
280 1.773522 11 O dyz 97 -1.696833 4 N s
68 1.601527 3 C s 55 -1.560802 2 C dxz
152 -1.401236 6 C dxz 26 -1.348385 1 C dxz
265 1.234758 11 O pz 212 -1.131921 8 N dyz
Vector 195 Occ=0.000000D+00 E= 2.133245D+00
MO Center= 1.8D-01, 8.6D-01, 1.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.065235 4 N s 198 -6.666593 8 N s
97 -6.156157 4 N s 233 6.035247 10 C s
68 -5.949050 3 C s 83 -5.417801 3 C dxy
313 -4.601487 15 H s 118 3.709688 5 H s
112 -3.678929 4 N dxy 85 3.288978 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285741D+00
MO Center= 9.3D-01, 1.2D-01, -5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.693116 2 C s 118 5.426172 5 H s
136 -5.370472 6 C s 215 5.302824 9 H s
137 4.266169 6 C px 14 -4.081978 1 C s
194 4.073805 8 N s 211 -3.998607 8 N dyy
101 3.944163 4 N s 150 3.820103 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328132D+00
MO Center= -4.9D-02, -5.6D-01, 6.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.353105 9 H s 248 6.010530 10 C dxy
209 4.182981 8 N dxy 137 4.059802 6 C px
53 -3.703141 2 C dxx 165 -3.628533 7 O s
195 -3.556937 8 N px 56 3.214653 2 C dyy
198 2.761981 8 N s 196 2.611141 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355249D+00
MO Center= 6.2D-01, -1.1D-02, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.770831 8 N s 233 -5.107630 10 C s
118 -4.745803 5 H s 190 -4.410737 8 N s
208 -3.881123 8 N dxx 313 3.693478 15 H s
211 -3.569136 8 N dyy 40 3.214331 2 C px
83 3.087957 3 C dxy 215 3.058281 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408014D+00
MO Center= 4.8D-01, 3.7D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.037934 3 C s 118 3.824114 5 H s
111 -3.668824 4 N dxx 85 3.512157 3 C dyy
68 -3.362876 3 C s 39 3.117994 2 C s
93 -2.919513 4 N s 153 2.931726 6 C dyy
114 -2.853655 4 N dyy 53 -2.773643 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552399D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.340563 13 H s 303 -2.300650 14 H s
13 -1.484509 1 C pz 17 1.204842 1 C pz
292 -0.941940 13 H s 302 0.932549 14 H s
305 0.922833 14 H s 295 -0.910028 13 H s
9 -0.694402 1 C pz 301 -0.616845 13 H pz
Vector 201 Occ=0.000000D+00 E= 2.598041D+00
MO Center= 5.3D-01, -5.7D-01, -4.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.938620 2 C s 165 5.737878 7 O s
43 -4.920437 2 C s 14 4.644074 1 C s
262 -3.892510 11 O s 68 -3.268880 3 C s
250 3.145396 10 C dyy 166 -2.992910 7 O px
194 2.956194 8 N s 151 2.933787 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615039D+00
MO Center= 2.9D-01, -7.8D-01, -2.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.407300 11 O s 264 3.745093 11 O py
235 3.573636 10 C py 151 -3.132426 6 C dxy
43 -2.602904 2 C s 248 -2.529213 10 C dxy
247 -2.475843 10 C dxx 229 -2.405694 10 C s
101 2.250337 4 N s 233 -2.213933 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638573D+00
MO Center= 6.9D-01, -4.4D-01, -5.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.303776 11 O s 165 -6.269926 7 O s
235 6.035052 10 C py 194 -4.146220 8 N s
137 3.890003 6 C px 40 -3.502577 2 C px
264 3.356483 11 O py 39 -3.326815 2 C s
43 -3.239792 2 C s 151 3.005746 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715339D+00
MO Center= 1.2D+00, -3.9D-01, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.577365 7 O s 14 -7.685761 1 C s
43 6.190785 2 C s 262 5.003889 11 O s
166 -4.608665 7 O px 132 -4.514287 6 C s
137 -4.487277 6 C px 194 -4.094477 8 N s
237 -3.596619 10 C s 44 -3.539071 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733590D+00
MO Center= -2.4D-01, 9.7D-02, 1.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.200090 2 C pz 165 -1.138845 7 O s
38 1.024192 2 C pz 26 -0.902911 1 C dxz
135 0.859674 6 C pz 293 -0.838152 13 H s
232 0.808043 10 C pz 34 -0.790203 2 C pz
303 0.771873 14 H s 194 0.733039 8 N s
Vector 206 Occ=0.000000D+00 E= 2.778709D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.610213 11 O s 194 4.462253 8 N s
283 -4.301888 12 H s 39 -3.649202 2 C s
165 -3.435187 7 O s 97 3.321826 4 N s
12 2.816143 1 C py 137 2.793156 6 C px
233 -2.737347 10 C s 238 2.665437 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832493D+00
MO Center= 1.9D-01, 7.3D-01, -1.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283095 6 C pz 293 -1.233186 13 H s
303 1.192194 14 H s 67 1.171857 3 C pz
13 0.936189 1 C pz 131 0.843362 6 C pz
63 -0.827811 3 C pz 139 0.610883 6 C pz
181 -0.563789 7 O dxz 113 0.525713 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909744D+00
MO Center= -5.0D-01, -5.5D-01, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592935 10 C pz 303 -1.307091 14 H s
293 1.281564 13 H s 13 -1.154490 1 C pz
228 -1.035953 10 C pz 236 -0.817232 10 C pz
135 -0.791828 6 C pz 42 0.678128 2 C pz
57 0.621985 2 C dyz 280 -0.592992 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948095D+00
MO Center= -4.3D-01, 5.2D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.441244 2 C pz 86 0.957768 3 C dyz
34 -0.936101 2 C pz 67 -0.882058 3 C pz
135 -0.821168 6 C pz 63 0.589178 3 C pz
139 0.580141 6 C pz 251 -0.576124 10 C dyz
42 -0.532326 2 C pz 131 0.526275 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965373D+00
MO Center= -7.5D-01, 6.1D-01, 5.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.533922 1 C s 43 -4.564675 2 C s
313 -3.801932 15 H s 140 -3.545764 6 C s
97 3.124084 4 N s 70 2.865223 3 C py
165 -2.868179 7 O s 198 -2.876624 8 N s
266 2.848605 11 O s 136 -2.785703 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033029D+00
MO Center= 3.1D-01, 5.4D-02, -1.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.890977 8 N s 215 3.730808 9 H s
118 -3.534565 5 H s 196 3.105567 8 N py
68 -2.872564 3 C s 99 2.469889 4 N py
266 -2.451575 11 O s 97 2.319672 4 N s
101 -2.327756 4 N s 283 -2.236409 12 H s
Vector 212 Occ=0.000000D+00 E= 3.073879D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.147269 2 C s 68 -8.868621 3 C s
70 5.383608 3 C py 40 5.166665 2 C px
101 4.724459 4 N s 262 -4.645655 11 O s
97 4.595970 4 N s 99 -4.375438 4 N py
14 -4.326789 1 C s 233 -4.167000 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108648D+00
MO Center= -6.6D-01, -2.6D-01, 3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.336694 12 H s 198 3.037151 8 N s
215 2.998103 9 H s 196 2.950497 8 N py
6 -2.859694 1 C s 10 -2.792167 1 C s
165 2.740776 7 O s 303 2.533423 14 H s
293 2.421117 13 H s 68 2.155128 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131427D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.570193 13 H s 303 -1.381232 14 H s
13 -1.015351 1 C pz 28 1.005029 1 C dyz
80 0.738183 3 C dyz 243 -0.726602 10 C dxz
22 -0.722637 1 C dyz 9 -0.573902 1 C pz
51 -0.551913 2 C dyz 17 0.465420 1 C pz
Vector 215 Occ=0.000000D+00 E= 3.171198D+00
MO Center= -1.3D+00, 3.8D-01, 8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.471945 13 H s 26 1.421174 1 C dxz
303 -1.203622 14 H s 13 -1.046297 1 C pz
20 -0.891660 1 C dxz 28 0.867161 1 C dyz
80 -0.836001 3 C dyz 9 -0.695272 1 C pz
17 0.611468 1 C pz 49 0.588882 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194648D+00
MO Center= 2.2D-01, 1.6D-01, -1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.619709 7 O s 68 5.091076 3 C s
97 -4.038551 4 N s 233 3.908268 10 C s
101 -2.879751 4 N s 64 -2.766901 3 C s
40 -2.705160 2 C px 14 2.663245 1 C s
99 2.490716 4 N py 82 -2.428546 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199024D+00
MO Center= -1.3D+00, 2.9D-01, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.609976 1 C s 68 2.347061 3 C s
64 -2.264896 3 C s 165 -2.053875 7 O s
10 2.021066 1 C s 43 -1.872678 2 C s
262 1.871355 11 O s 85 -1.861588 3 C dyy
233 1.696937 10 C s 6 -1.638066 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229583D+00
MO Center= -2.9D-01, 2.7D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.179948 7 O s 148 -1.003703 6 C dyz
78 0.835493 3 C dxz 43 0.754507 2 C s
28 -0.712346 1 C dyz 68 -0.712335 3 C s
26 -0.666044 1 C dxz 245 0.655597 10 C dyz
20 0.616203 1 C dxz 39 0.607479 2 C s
Vector 219 Occ=0.000000D+00 E= 3.238065D+00
MO Center= 1.1D+00, 2.8D-01, -6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.823112 7 O s 43 4.687889 2 C s
137 -3.953663 6 C px 68 -3.516358 3 C s
194 -3.254115 8 N s 39 2.709359 2 C s
140 -2.602777 6 C s 238 2.548291 10 C px
179 -2.270456 7 O dxx 182 -2.159215 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254899D+00
MO Center= -8.2D-01, -1.7D-01, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.079003 11 O s 43 -3.631132 2 C s
14 3.344930 1 C s 68 2.829268 3 C s
136 2.639132 6 C s 194 -2.536930 8 N s
235 2.506618 10 C py 196 -2.294741 8 N py
266 -2.083568 11 O s 41 -2.015531 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290609D+00
MO Center= 8.4D-01, 3.2D-01, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.466727 6 C dyz 154 -1.247366 6 C dyz
51 -0.596997 2 C dyz 146 -0.590210 6 C dxz
78 0.501667 3 C dxz 84 -0.498966 3 C dxz
165 -0.453663 7 O s 245 0.406472 10 C dyz
100 0.398419 4 N pz 96 0.381720 4 N pz
Vector 222 Occ=0.000000D+00 E= 3.311696D+00
MO Center= -3.4D-01, 4.1D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.937645 11 O s 68 -4.124009 3 C s
43 3.876408 2 C s 14 -3.357540 1 C s
101 3.014308 4 N s 40 2.503868 2 C px
233 -2.412054 10 C s 10 2.179347 1 C s
266 -2.015853 11 O s 70 1.840944 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324814D+00
MO Center= -4.5D-01, 7.9D-01, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.504860 2 C s 313 -3.522718 15 H s
136 -3.366772 6 C s 97 3.286298 4 N s
85 2.540336 3 C dyy 233 -2.543725 10 C s
53 -2.471700 2 C dxx 165 2.206547 7 O s
10 -2.167748 1 C s 69 -2.176676 3 C px
Vector 224 Occ=0.000000D+00 E= 3.340717D+00
MO Center= -1.4D+00, -3.1D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.719485 11 O s 40 -7.013920 2 C px
39 -5.524832 2 C s 235 5.442590 10 C py
10 -5.311031 1 C s 165 -3.952907 7 O s
14 -2.782107 1 C s 293 2.441310 13 H s
303 2.367290 14 H s 194 -2.269645 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364195D+00
MO Center= 6.7D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.537779 6 C dxz 152 -1.047541 6 C dxz
78 0.872261 3 C dxz 9 -0.440641 1 C pz
49 0.437815 2 C dxz 84 -0.429402 3 C dxz
57 0.416072 2 C dyz 243 0.409178 10 C dxz
303 -0.357172 14 H s 51 -0.342519 2 C dyz
Vector 226 Occ=0.000000D+00 E= 3.375529D+00
MO Center= -6.1D-01, -2.9D-01, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.604253 10 C dyz 251 -1.061183 10 C dyz
84 0.774079 3 C dxz 78 -0.736632 3 C dxz
26 0.476129 1 C dxz 28 -0.400438 1 C dyz
39 -0.383576 2 C s 146 0.376527 6 C dxz
80 0.374233 3 C dyz 46 -0.370390 2 C pz
Vector 227 Occ=0.000000D+00 E= 3.404243D+00
MO Center= -3.7D-01, -2.6D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.678000 10 C dxz 243 1.566948 10 C dxz
80 0.911841 3 C dyz 42 -0.869534 2 C pz
154 0.645200 6 C dyz 68 -0.628330 3 C s
86 -0.563165 3 C dyz 197 0.563646 8 N pz
46 0.468620 2 C pz 148 -0.461775 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430455D+00
MO Center= -9.7D-01, 5.6D-01, 7.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.639858 4 N px 39 3.791007 2 C s
69 3.501771 3 C px 97 -3.177933 4 N s
234 -2.383117 10 C px 138 -2.327810 6 C py
195 -2.265127 8 N px 313 -1.802534 15 H s
64 1.715300 3 C s 41 1.673747 2 C py
Vector 229 Occ=0.000000D+00 E= 3.434531D+00
MO Center= 5.4D-02, -4.2D-01, -4.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.008188 10 C s 10 -6.230950 1 C s
40 -6.191993 2 C px 235 4.971234 10 C py
41 4.393751 2 C py 69 3.642336 3 C px
43 3.502663 2 C s 14 -3.312976 1 C s
39 -2.706284 2 C s 237 -2.590221 10 C s
Vector 230 Occ=0.000000D+00 E= 3.473966D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.934614 3 C s 10 -7.707321 1 C s
40 -6.031980 2 C px 43 5.953102 2 C s
14 -4.982750 1 C s 41 -4.163671 2 C py
11 -3.855584 1 C px 70 -3.527383 3 C py
44 -3.250350 2 C px 237 -3.070265 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493899D+00
MO Center= -1.9D+00, 6.5D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.652875 1 C dxz 9 -1.361725 1 C pz
42 -0.958303 2 C pz 22 0.925632 1 C dyz
20 -0.882085 1 C dxz 303 -0.706711 14 H s
28 -0.697203 1 C dyz 68 0.667123 3 C s
251 0.635155 10 C dyz 5 0.591388 1 C pz
Vector 232 Occ=0.000000D+00 E= 3.558179D+00
MO Center= -1.2D-01, 6.6D-02, 3.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.174941 2 C px 97 4.050878 4 N s
39 3.724460 2 C s 43 3.504469 2 C s
70 3.123827 3 C py 198 -2.997946 8 N s
10 2.961366 1 C s 138 -2.612455 6 C py
262 -2.436521 11 O s 14 -2.340816 1 C s
Vector 233 Occ=0.000000D+00 E= 3.559571D+00
MO Center= -1.9D+00, 3.4D-01, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.585734 13 H s 13 -2.421611 1 C pz
9 -2.347418 1 C pz 28 2.269237 1 C dyz
303 -2.237962 14 H s 55 -1.391866 2 C dxz
43 -1.034766 2 C s 5 0.906172 1 C pz
14 0.881229 1 C s 84 0.806563 3 C dxz
Vector 234 Occ=0.000000D+00 E= 3.564268D+00
MO Center= 1.0D-01, 6.8D-01, 3.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.415709 6 C s 233 3.371808 10 C s
68 2.709597 3 C s 138 2.294678 6 C py
101 -2.042696 4 N s 151 -1.976750 6 C dxy
99 1.888465 4 N py 194 1.759530 8 N s
10 -1.709082 1 C s 165 -1.669868 7 O s
Vector 235 Occ=0.000000D+00 E= 3.592901D+00
MO Center= -1.5D-01, 5.7D-02, 9.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.685397 10 C s 235 6.731201 10 C py
41 6.357621 2 C py 262 5.218771 11 O s
40 -4.740210 2 C px 10 -3.668483 1 C s
136 3.565533 6 C s 43 -3.544237 2 C s
196 -3.475290 8 N py 165 -3.286603 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615007D+00
MO Center= -1.2D+00, 2.2D-01, 7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.350575 14 H s 9 1.998355 1 C pz
293 -1.960425 13 H s 28 -1.558399 1 C dyz
55 -1.498941 2 C dxz 26 -1.468895 1 C dxz
49 1.364570 2 C dxz 13 1.300129 1 C pz
311 0.823313 14 H pz 5 -0.759181 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622076D+00
MO Center= -1.3D+00, 1.8D-02, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.812187 1 C s 43 -5.473291 2 C s
10 4.803199 1 C s 39 -3.766637 2 C s
194 3.657690 8 N s 11 2.817538 1 C px
40 2.806797 2 C px 234 -2.688975 10 C px
262 -2.692541 11 O s 237 2.614103 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635259D+00
MO Center= 2.5D-01, 8.3D-01, -7.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.511672 2 C dyz 28 -1.175335 1 C dyz
51 -1.077645 2 C dyz 123 -0.678442 5 H pz
84 0.674264 3 C dxz 96 -0.663131 4 N pz
303 0.638063 14 H s 233 0.607912 10 C s
235 0.587048 10 C py 13 0.582884 1 C pz
Vector 239 Occ=0.000000D+00 E= 3.675480D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.834845 2 C s 68 -5.792920 3 C s
233 5.802238 10 C s 39 5.196836 2 C s
136 -4.207987 6 C s 14 -4.016901 1 C s
41 3.794960 2 C py 195 3.194567 8 N px
70 3.150492 3 C py 194 3.023899 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697705D+00
MO Center= -1.1D-01, -3.2D-02, 7.8D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.843396 2 C dyz 28 -1.295387 1 C dyz
51 -1.149462 2 C dyz 84 0.867763 3 C dxz
293 -0.689403 13 H s 251 0.675467 10 C dyz
86 0.638134 3 C dyz 249 -0.628943 10 C dxz
193 -0.615946 8 N pz 78 -0.598530 3 C dxz
Vector 241 Occ=0.000000D+00 E= 3.710623D+00
MO Center= -5.3D-03, 2.3D-01, 6.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.882093 6 C s 97 -5.584002 4 N s
99 4.660984 4 N py 101 -3.719774 4 N s
137 -3.623966 6 C px 262 -3.432494 11 O s
68 3.059101 3 C s 313 3.027410 15 H s
64 -2.529499 3 C s 118 -2.498948 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752980D+00
MO Center= 2.3D-01, 3.4D-01, -1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.729081 6 C s 97 -3.944221 4 N s
196 -3.960883 8 N py 198 -3.517630 8 N s
137 -3.081656 6 C px 215 -2.983138 9 H s
194 -2.698319 8 N s 248 2.597069 10 C dxy
283 -1.974223 12 H s 165 1.925327 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770414D+00
MO Center= -1.1D+00, 5.5D-01, 8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.488447 2 C s 165 4.669134 7 O s
40 4.288455 2 C px 14 -3.869254 1 C s
39 3.687303 2 C s 194 -3.254536 8 N s
313 -3.163393 15 H s 137 -3.140452 6 C px
98 2.841823 4 N px 70 2.662351 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801376D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.827853 2 C dxz 288 0.726714 12 H pz
26 0.555115 1 C dxz 307 0.553214 14 H py
297 -0.523426 13 H py 291 -0.506949 12 H pz
194 0.503183 8 N s 310 -0.477610 14 H py
300 0.457091 13 H py 165 -0.435356 7 O s
Vector 245 Occ=0.000000D+00 E= 3.809799D+00
MO Center= -4.8D-01, 4.3D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.787871 2 C s 68 -6.628003 3 C s
233 -4.259021 10 C s 195 -3.447997 8 N px
40 2.916773 2 C px 235 -2.761054 10 C py
194 2.681280 8 N s 70 2.498839 3 C py
97 2.202960 4 N s 98 -2.152920 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811734D+00
MO Center= -4.3D-01, 2.7D-01, 3.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.902942 2 C s 68 -2.227713 3 C s
55 -1.786968 2 C dxz 233 -1.137717 10 C s
195 -1.067118 8 N px 26 -0.987768 1 C dxz
194 0.916538 8 N s 49 0.890204 2 C dxz
86 -0.871365 3 C dyz 70 0.862031 3 C py
Vector 247 Occ=0.000000D+00 E= 3.841533D+00
MO Center= -8.6D-01, 8.8D-03, 6.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.806622 10 C s 198 -3.829834 8 N s
54 -3.739961 2 C dxy 194 -3.451854 8 N s
234 3.467135 10 C px 41 -3.350351 2 C py
40 -3.191212 2 C px 64 3.139622 3 C s
39 -2.846465 2 C s 195 2.841085 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908289D+00
MO Center= 2.1D-01, -2.6D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.907028 8 N s 97 7.357668 4 N s
40 7.110620 2 C px 233 -6.999886 10 C s
235 -6.723164 10 C py 39 6.382269 2 C s
262 -5.683909 11 O s 10 5.466272 1 C s
137 5.440925 6 C px 14 5.042295 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925594D+00
MO Center= -1.5D+00, 1.3D+00, 1.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.910117 15 H pz 321 -0.778992 15 H pz
80 -0.666079 3 C dyz 86 0.626842 3 C dyz
26 0.570985 1 C dxz 194 -0.471030 8 N s
9 -0.440493 1 C pz 296 0.439042 13 H px
306 -0.431098 14 H px 20 -0.405312 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942448D+00
MO Center= -7.3D-01, 2.2D-01, 7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.650357 6 C s 68 3.456169 3 C s
101 -2.726006 4 N s 165 -2.593628 7 O s
82 -2.404086 3 C dxx 56 2.377324 2 C dyy
234 2.321076 10 C px 153 -2.138174 6 C dyy
43 2.041091 2 C s 53 -1.948212 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967343D+00
MO Center= -4.4D-01, 1.4D-01, 1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.384720 2 C s 233 -4.030586 10 C s
68 -3.530183 3 C s 97 3.541880 4 N s
198 3.262258 8 N s 136 -3.153014 6 C s
194 2.636524 8 N s 98 -2.300459 4 N px
140 -1.984387 6 C s 196 1.849217 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979510D+00
MO Center= -9.1D-01, 4.9D-01, 8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.824878 10 C s 39 -0.681508 2 C s
55 0.674027 2 C dxz 86 0.612949 3 C dyz
96 0.615592 4 N pz 318 0.596433 15 H pz
197 0.589588 8 N pz 321 -0.581417 15 H pz
198 -0.569150 8 N s 193 -0.505167 8 N pz
Vector 253 Occ=0.000000D+00 E= 3.999968D+00
MO Center= -2.4D-01, 5.2D-01, -3.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.896941 2 C dyz 86 0.838916 3 C dyz
100 0.798802 4 N pz 28 -0.708635 1 C dyz
193 0.695911 8 N pz 96 -0.687441 4 N pz
55 0.677596 2 C dxz 233 -0.618574 10 C s
39 0.598677 2 C s 123 0.588888 5 H pz
Vector 254 Occ=0.000000D+00 E= 4.007970D+00
MO Center= -1.6D+00, 3.8D-01, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.690484 2 C s 14 -2.283352 1 C s
136 1.847255 6 C s 40 1.656371 2 C px
11 1.568861 1 C px 233 -1.502957 10 C s
53 -1.486200 2 C dxx 7 1.319705 1 C px
198 -1.245097 8 N s 119 -1.174418 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026786D+00
MO Center= -2.5D-01, 7.5D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.088261 10 C s 39 2.826975 2 C s
83 2.813426 3 C dxy 248 -2.689703 10 C dxy
53 2.641203 2 C dxx 56 -2.400186 2 C dyy
6 -2.150757 1 C s 313 2.047568 15 H s
101 1.862906 4 N s 165 1.846161 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066273D+00
MO Center= 6.6D-01, 1.8D-01, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.167282 8 N pz 100 1.125094 4 N pz
193 -0.824264 8 N pz 96 -0.747939 4 N pz
139 -0.717656 6 C pz 220 0.667845 9 H pz
152 0.663939 6 C dxz 71 -0.615336 3 C pz
189 0.617015 8 N pz 123 0.590194 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097527D+00
MO Center= -2.1D-01, -8.5D-02, 2.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.021126 2 C s 14 3.805511 1 C s
68 -3.276223 3 C s 195 3.096337 8 N px
39 2.986476 2 C s 83 2.408139 3 C dxy
313 2.123041 15 H s 237 2.050127 10 C s
138 1.980186 6 C py 142 1.813991 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109878D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.003697 1 C pz 28 0.963906 1 C dyz
288 0.905293 12 H pz 291 -0.908707 12 H pz
9 -0.599598 1 C pz 22 -0.597188 1 C dyz
42 -0.584797 2 C pz 26 -0.525678 1 C dxz
20 0.522208 1 C dxz 100 -0.459405 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136464D+00
MO Center= -2.4D-01, 1.2D-01, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.607124 15 H s 233 3.465841 10 C s
85 -2.921907 3 C dyy 64 -2.379493 3 C s
119 1.995061 5 H s 200 -1.831777 8 N py
196 -1.717362 8 N py 103 -1.674937 4 N py
216 -1.659084 9 H s 101 -1.645228 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174130D+00
MO Center= -1.9D+00, 3.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.836406 2 C py 39 3.222450 2 C s
68 -3.024452 3 C s 70 2.969155 3 C py
54 2.355112 2 C dxy 56 -1.796471 2 C dyy
229 1.663382 10 C s 313 -1.573764 15 H s
69 1.526820 3 C px 262 -1.481324 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182039D+00
MO Center= -2.2D+00, 3.8D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.190541 1 C s 68 -2.281849 3 C s
43 -2.086609 2 C s 10 1.959280 1 C s
41 1.885837 2 C py 194 1.631651 8 N s
97 1.606377 4 N s 82 -1.573521 3 C dxx
12 -1.518676 1 C py 140 -1.495600 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225827D+00
MO Center= -3.0D-02, 3.8D-02, 3.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.600592 2 C s 233 -6.403539 10 C s
194 6.085907 8 N s 68 -5.503173 3 C s
97 5.118672 4 N s 40 3.412949 2 C px
70 2.878600 3 C py 136 -2.868356 6 C s
150 -2.834590 6 C dxx 195 -2.465100 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269449D+00
MO Center= -1.4D-01, 1.7D+00, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.587860 2 C s 69 5.417025 3 C px
41 5.027427 2 C py 68 -4.182526 3 C s
97 -3.042503 4 N s 98 3.005798 4 N px
70 2.480650 3 C py 10 -2.167129 1 C s
102 2.059946 4 N px 233 1.941180 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355849D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.933203 3 C s 233 -4.551481 10 C s
14 4.150658 1 C s 43 -3.356026 2 C s
10 3.115083 1 C s 97 -2.806925 4 N s
54 2.774884 2 C dxy 41 -2.597368 2 C py
237 2.141136 10 C s 83 2.090237 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373430D+00
MO Center= 2.8D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.889555 2 C s 14 -4.613368 1 C s
39 -3.966235 2 C s 35 3.101438 2 C s
68 2.835605 3 C s 136 -2.729139 6 C s
196 2.655535 8 N py 194 2.634415 8 N s
137 2.487659 6 C px 150 -2.351495 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428793D+00
MO Center= -1.9D-01, 1.0D-01, 1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.539504 10 C dxy 53 4.152602 2 C dxx
56 -3.695946 2 C dyy 83 3.714236 3 C dxy
140 3.521314 6 C s 10 3.294504 1 C s
98 3.093801 4 N px 6 -2.766454 1 C s
39 2.613554 2 C s 14 -2.549643 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639162D+00
MO Center= -7.1D-01, 4.0D-01, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.613079 3 C s 97 -4.893103 4 N s
40 -4.104833 2 C px 313 -3.552712 15 H s
10 -3.337987 1 C s 83 -3.221553 3 C dxy
262 3.158378 11 O s 39 -3.033648 2 C s
235 2.849594 10 C py 194 -2.415361 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766181D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.469002 3 C s 53 -3.918421 2 C dxx
10 -3.706649 1 C s 313 -3.704361 15 H s
97 -3.290809 4 N s 85 3.139722 3 C dyy
6 3.054088 1 C s 83 -3.062577 3 C dxy
194 -2.742474 8 N s 7 2.215033 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933339D+00
MO Center= 9.4D-01, 4.6D-01, -5.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.313038 4 N dxz 204 1.135798 8 N dxz
113 -1.052976 4 N dxz 210 -0.877088 8 N dxz
109 -0.779083 4 N dyz 115 0.609235 4 N dyz
206 0.600614 8 N dyz 212 -0.467777 8 N dyz
84 -0.375679 3 C dxz 139 0.302558 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962704D+00
MO Center= 1.1D+00, 1.9D-01, -6.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.862773 6 C s 97 -3.806496 4 N s
194 -2.586586 8 N s 43 -1.846180 2 C s
39 -1.656628 2 C s 132 -1.640881 6 C s
192 1.422028 8 N py 165 -1.322129 7 O s
95 -1.280343 4 N py 112 -1.221110 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985663D+00
MO Center= 7.8D-01, -6.6D-01, -5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.533290 8 N dyz 212 -1.223012 8 N dyz
109 0.638169 4 N dyz 204 -0.615175 8 N dxz
251 0.583837 10 C dyz 265 0.532671 11 O pz
261 -0.521747 11 O pz 210 0.493140 8 N dxz
257 0.430973 11 O pz 115 -0.425296 4 N dyz
Vector 272 Occ=0.000000D+00 E= 4.994265D+00
MO Center= 1.1D+00, 8.4D-01, -5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.483976 4 N dyz 115 -1.273700 4 N dyz
164 0.768382 7 O pz 168 -0.700979 7 O pz
152 0.657955 6 C dxz 160 -0.633956 7 O pz
107 0.605363 4 N dxz 86 0.514728 3 C dyz
113 -0.498470 4 N dxz 261 0.351755 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045291D+00
MO Center= -1.0D+00, 1.3D+00, 8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.698680 8 N s 40 2.684375 2 C px
233 -2.291522 10 C s 66 2.181983 3 C py
97 2.139783 4 N s 37 1.678962 2 C py
64 -1.615464 3 C s 137 1.563390 6 C px
198 1.565520 8 N s 136 -1.458225 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056637D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237031 1 C pz 22 -1.038453 1 C dyz
20 -0.824601 1 C dxz 303 0.794829 14 H s
293 -0.775078 13 H s 204 -0.684389 8 N dxz
298 0.629662 13 H pz 308 0.615623 14 H pz
210 0.607967 8 N dxz 113 -0.584708 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073934D+00
MO Center= 3.6D-01, -5.7D-01, -3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.978177 11 O pz 107 0.852307 4 N dxz
113 -0.822421 4 N dxz 257 -0.782152 11 O pz
164 -0.772128 7 O pz 210 0.719680 8 N dxz
204 -0.711728 8 N dxz 240 -0.683609 10 C pz
265 -0.675057 11 O pz 160 0.618373 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089065D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.027523 4 N s 194 -2.509442 8 N s
138 -2.340157 6 C py 163 -1.241920 7 O py
198 -1.191447 8 N s 167 1.169088 7 O py
43 1.130105 2 C s 103 -1.051179 4 N py
64 -0.985066 3 C s 199 -0.989929 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094673D+00
MO Center= 5.1D-01, -4.5D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.163752 8 N dxz 210 -1.146927 8 N dxz
154 -0.723869 6 C dyz 115 -0.693897 4 N dyz
261 0.696936 11 O pz 109 0.680547 4 N dyz
164 -0.625485 7 O pz 113 0.620613 4 N dxz
249 -0.615265 10 C dxz 107 -0.588958 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123835D+00
MO Center= 7.5D-01, -3.3D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.091609 8 N dyz 206 1.040926 8 N dyz
152 -0.788631 6 C dxz 261 0.790013 11 O pz
164 0.772656 7 O pz 113 0.743057 4 N dxz
107 -0.737642 4 N dxz 115 0.733165 4 N dyz
109 -0.653432 4 N dyz 55 -0.634431 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164111D+00
MO Center= -1.5D+00, -2.7D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.873712 8 N s 43 3.207909 2 C s
233 -2.888331 10 C s 14 -2.407087 1 C s
54 2.270218 2 C dxy 44 -2.006749 2 C px
237 -1.776893 10 C s 39 -1.531699 2 C s
234 -1.445804 10 C px 8 1.359532 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217627D+00
MO Center= -1.2D+00, -4.1D-01, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.944371 8 N s 56 2.160257 2 C dyy
248 1.637702 10 C dxy 234 -1.511516 10 C px
53 -1.500555 2 C dxx 209 1.300080 8 N dxy
39 -1.186908 2 C s 41 1.168850 2 C py
82 -1.155854 3 C dxx 247 -1.141589 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.351926D+00
MO Center= 4.1D-01, 5.3D-01, -1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.998914 4 N s 68 2.795879 3 C s
14 2.337589 1 C s 54 2.201366 2 C dxy
112 2.050735 4 N dxy 209 1.873132 8 N dxy
140 -1.723642 6 C s 43 -1.630621 2 C s
230 -1.417127 10 C px 138 1.382022 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385140D+00
MO Center= 6.1D-01, 3.3D-01, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.896865 1 C s 68 -2.810985 3 C s
112 2.623692 4 N dxy 40 2.438072 2 C px
136 -2.289377 6 C s 39 2.128821 2 C s
83 1.982289 3 C dxy 194 1.784499 8 N s
43 -1.638323 2 C s 140 -1.640408 6 C s
Vector 283 Occ=0.000000D+00 E= 5.447691D+00
MO Center= 6.3D-01, 5.1D-01, -3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.132850 4 N s 14 -3.457992 1 C s
233 -3.407846 10 C s 43 2.931730 2 C s
40 2.110731 2 C px 85 -1.910036 3 C dyy
65 1.850253 3 C px 94 1.659578 4 N px
140 1.604284 6 C s 313 1.549126 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506718D+00
MO Center= 8.8D-01, 4.2D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.874294 3 C s 111 2.135241 4 N dxx
140 -2.017280 6 C s 82 -1.943515 3 C dxx
64 -1.819570 3 C s 14 1.563194 1 C s
112 -1.559427 4 N dxy 209 -1.559915 8 N dxy
119 -1.514449 5 H s 39 -1.471805 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548252D+00
MO Center= 9.9D-01, -2.3D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.428332 4 N s 194 3.286187 8 N s
233 3.117043 10 C s 153 -2.737111 6 C dyy
14 2.580710 1 C s 43 -2.496121 2 C s
229 -2.185664 10 C s 64 -2.147621 3 C s
132 -2.029988 6 C s 208 1.995357 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.607908D+00
MO Center= 6.0D-01, -1.2D-01, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.022721 4 N s 198 3.811531 8 N s
101 -3.005624 4 N s 215 2.406553 9 H s
194 -2.253876 8 N s 234 -2.135727 10 C px
118 -2.092352 5 H s 54 1.971388 2 C dxy
41 1.856501 2 C py 85 -1.836441 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758371D+00
MO Center= 8.0D-01, -1.7D-02, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.514335 6 C dxy 41 3.183859 2 C py
68 -3.014059 3 C s 138 -2.859336 6 C py
234 -2.584806 10 C px 101 2.527721 4 N s
195 -2.308788 8 N px 233 2.211315 10 C s
209 -2.144419 8 N dxy 248 -2.080761 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911376D+00
MO Center= 1.1D+00, 2.8D-01, -6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.778494 4 N s 151 1.792500 6 C dxy
83 1.672354 3 C dxy 119 -1.433487 5 H s
216 1.415068 9 H s 138 -1.396524 6 C py
112 1.350903 4 N dxy 194 -1.341108 8 N s
209 1.318876 8 N dxy 118 -1.250137 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035811D+00
MO Center= 9.1D-01, 1.8D-01, -5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.057574 8 N dxy 83 2.928570 3 C dxy
248 -2.760636 10 C dxy 112 2.702325 4 N dxy
150 -1.987940 6 C dxx 53 1.873469 2 C dxx
153 1.819428 6 C dyy 313 1.759150 15 H s
56 -1.644689 2 C dyy 165 1.635913 7 O s
Vector 290 Occ=0.000000D+00 E= 6.388015D+00
MO Center= 1.6D-01, -1.1D+00, -2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.214678 8 N s 248 -2.824477 10 C dxy
39 2.744488 2 C s 40 2.541070 2 C px
150 -2.551435 6 C dxx 97 2.475558 4 N s
250 -2.424830 10 C dyy 231 2.025276 10 C py
260 1.896651 11 O py 68 -1.865422 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454188D+00
MO Center= 1.5D+00, -3.2D-01, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.810087 6 C px 150 2.514538 6 C dxx
97 -2.326795 4 N s 162 2.105327 7 O px
231 1.715947 10 C py 179 -1.582580 7 O dxx
132 1.474279 6 C s 43 1.400315 2 C s
166 1.217606 7 O px 260 1.213100 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820062D+00
MO Center= 1.0D+00, -8.4D-01, -7.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.419198 7 O dyz 272 -1.233473 11 O dxz
183 -0.749713 7 O dyz 278 0.649200 11 O dxz
274 0.539659 11 O dyz 154 0.398001 6 C dyz
249 -0.338082 10 C dxz 280 -0.284678 11 O dyz
197 0.205976 8 N pz 57 0.204114 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838293D+00
MO Center= 8.3D-01, -9.5D-01, -6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.351581 7 O dyz 272 1.257439 11 O dxz
183 -0.733404 7 O dyz 278 -0.682252 11 O dxz
274 -0.642640 11 O dyz 154 0.468121 6 C dyz
249 0.436208 10 C dxz 57 -0.353858 2 C dyz
280 0.344441 11 O dyz 210 0.339457 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899964D+00
MO Center= 1.4D+00, -6.1D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.672370 2 C s 68 -1.034672 3 C s
10 -0.996540 1 C s 150 -0.957048 6 C dxx
165 0.836494 7 O s 176 0.795774 7 O dyy
153 0.778537 6 C dyy 235 -0.739646 10 C py
178 -0.731148 7 O dzz 140 -0.717529 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935720D+00
MO Center= 4.5D-01, -1.2D+00, -4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.766039 10 C dxy 10 -1.347076 1 C s
43 1.306996 2 C s 209 1.287287 8 N dxy
14 -1.220262 1 C s 56 1.174903 2 C dyy
150 1.087322 6 C dxx 233 1.074505 10 C s
165 -0.982131 7 O s 153 -0.968315 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048928D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.621657 7 O dxz 181 -1.176880 7 O dxz
274 1.037586 11 O dyz 280 -0.752297 11 O dyz
152 -0.700734 6 C dxz 272 0.558523 11 O dxz
251 -0.461996 10 C dyz 168 0.406117 7 O pz
278 -0.400574 11 O dxz 265 -0.294418 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067330D+00
MO Center= 3.1D-01, -1.3D+00, -3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.498356 11 O dyz 175 -1.167453 7 O dxz
280 -1.106549 11 O dyz 181 0.865264 7 O dxz
251 -0.742039 10 C dyz 272 0.659115 11 O dxz
152 0.609677 6 C dxz 278 -0.490543 11 O dxz
55 0.453126 2 C dxz 265 -0.433486 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319862D+00
MO Center= 1.3D+00, -6.5D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.135431 7 O s 151 1.998003 6 C dxy
262 1.801907 11 O s 194 1.613307 8 N s
250 -1.600766 10 C dyy 14 -1.407012 1 C s
174 -1.383579 7 O dxy 180 1.368085 7 O dxy
68 -1.180820 3 C s 271 -1.135697 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329910D+00
MO Center= 1.7D+00, -4.0D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.953142 11 O s 165 2.534203 7 O s
151 -2.324503 6 C dxy 97 1.721750 4 N s
250 -1.625291 10 C dyy 174 1.396654 7 O dxy
180 -1.391857 7 O dxy 166 -1.304068 7 O px
150 -1.277002 6 C dxx 153 -1.278873 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340643D+00
MO Center= -4.8D-01, -1.8D+00, 9.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.855613 11 O s 247 -2.072640 10 C dxx
39 1.901266 2 C s 248 -1.681789 10 C dxy
264 1.584514 11 O py 10 -1.550545 1 C s
43 -1.212095 2 C s 235 1.149958 10 C py
97 1.117881 4 N s 151 1.056963 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378358D+00
MO Center= 1.1D+00, -7.4D-01, -8.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.972982 7 O s 262 -5.707620 11 O s
39 4.786224 2 C s 235 -3.623112 10 C py
137 -2.799677 6 C px 166 -2.641074 7 O px
150 -2.518113 6 C dxx 250 2.239983 10 C dyy
68 -2.088028 3 C s 264 -2.070804 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653148D+00
MO Center= -8.4D-01, 7.6D-01, 6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.074751 3 C s 35 4.996807 2 C s
14 4.649870 1 C s 43 -4.505557 2 C s
64 4.265173 3 C s 39 3.835325 2 C s
237 2.356481 10 C s 52 -2.247842 2 C dzz
47 -2.232854 2 C dxx 50 -2.222140 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824423D+00
MO Center= 9.0D-01, -3.3D-02, -5.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.163269 6 C s 132 4.557371 6 C s
233 -3.550442 10 C s 229 -3.221675 10 C s
68 2.661893 3 C s 150 -2.646674 6 C dxx
144 -2.538743 6 C dxx 149 -2.515749 6 C dzz
147 -2.486662 6 C dyy 155 -2.336968 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826430D+00
MO Center= -2.5D+00, 2.2D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.301977 1 C s 6 6.344055 1 C s
43 -5.044752 2 C s 14 4.953265 1 C s
21 -3.101615 1 C dyy 23 -3.109211 1 C dzz
18 -3.062942 1 C dxx 27 -2.587833 1 C dyy
29 -2.494105 1 C dzz 24 -2.419545 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851138D+00
MO Center= 1.7D-01, -2.1D-01, -1.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.207607 6 C s 233 6.195844 10 C s
229 4.063167 10 C s 43 -3.497094 2 C s
132 3.164892 6 C s 14 2.986532 1 C s
198 -2.515688 8 N s 68 -2.261346 3 C s
244 -2.194527 10 C dyy 241 -2.153462 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.969956D+00
MO Center= -9.3D-01, 3.9D-01, 6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.772647 2 C s 68 -6.494764 3 C s
233 -5.818557 10 C s 35 3.802831 2 C s
10 -3.204483 1 C s 64 -3.123468 3 C s
43 -2.579272 2 C s 52 -2.148875 2 C dzz
229 -2.119613 10 C s 47 -2.107677 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.286998D+01
MO Center= 8.8D-01, 1.3D+00, -3.9D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.552276 4 N s 93 5.930353 4 N s
110 -3.202476 4 N dzz 111 -3.149302 4 N dxx
105 -3.133115 4 N dxx 108 -3.140650 4 N dyy
114 -3.109182 4 N dyy 116 -2.885234 4 N dzz
194 2.778603 8 N s 233 -2.413088 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289743D+01
MO Center= 9.0D-01, -7.6D-01, -6.0D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.807384 8 N s 190 5.925263 8 N s
207 -3.202331 8 N dzz 202 -3.143605 8 N dxx
211 -3.151070 8 N dyy 205 -3.131081 8 N dyy
208 -3.137430 8 N dxx 213 -2.907435 8 N dzz
68 -2.067849 3 C s 101 1.896917 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784565D+01
MO Center= 2.7D+00, 1.6D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.619363 7 O s 161 7.290607 7 O s
173 -3.230702 7 O dxx 176 -3.215905 7 O dyy
178 -3.228095 7 O dzz 182 -2.816300 7 O dyy
184 -2.781694 7 O dzz 179 -2.677835 7 O dxx
43 2.585625 2 C s 137 -2.265817 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789404D+01
MO Center= -7.9D-01, -2.0D+00, 2.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.206546 11 O s 258 7.178003 11 O s
273 -3.237822 11 O dyy 270 -3.221384 11 O dxx
275 -3.225334 11 O dzz 235 2.899947 10 C py
276 -2.867555 11 O dxx 281 -2.867671 11 O dzz
279 -2.754710 11 O dyy 39 -2.640392 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546942D+01
MO Center= -9.2D-01, 5.5D-01, 6.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.848316 2 C s 14 6.763394 1 C s
68 5.395367 3 C s 39 4.929662 2 C s
35 4.687642 2 C s 136 3.850352 6 C s
64 3.553977 3 C s 237 3.488103 10 C s
233 3.410993 10 C s 31 -3.360915 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563560D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.729626 1 C s 6 5.416445 1 C s
39 -4.956130 2 C s 2 -4.239187 1 C s
136 -3.990688 6 C s 14 3.002000 1 C s
27 -2.835066 1 C dyy 29 -2.640820 1 C dzz
21 -2.602433 1 C dyy 23 -2.615103 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598609D+01
MO Center= -4.7D-01, 1.7D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.068206 10 C s 68 -4.784623 3 C s
229 3.770497 10 C s 43 -3.655648 2 C s
14 3.608500 1 C s 64 -3.518980 3 C s
136 3.179379 6 C s 225 -3.118386 10 C s
60 3.013048 3 C s 198 -2.626460 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600256D+01
MO Center= 6.9D-01, -4.5D-02, -4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.455964 6 C s 233 -4.286671 10 C s
132 3.994978 6 C s 43 -3.906776 2 C s
128 -3.683150 6 C s 150 -2.980421 6 C dxx
153 -2.905358 6 C dyy 155 -2.746595 6 C dzz
229 -2.559438 10 C s 225 2.375952 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638685D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.620998 2 C s 233 -6.614053 10 C s
68 -5.636738 3 C s 136 -4.994010 6 C s
35 3.698373 2 C s 31 -2.856205 2 C s
43 -2.729042 2 C s 64 -2.606502 3 C s
132 -2.539697 6 C s 14 2.258277 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151852D+01
MO Center= 8.9D-01, 5.2D-01, -4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.170190 4 N s 194 6.976185 8 N s
89 -3.544473 4 N s 93 3.281102 4 N s
136 -3.190296 6 C s 68 -3.123527 3 C s
111 -2.983904 4 N dxx 114 -2.919119 4 N dyy
186 -2.828841 8 N s 233 -2.836571 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198316D+01
MO Center= 8.9D-01, 1.5D-02, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.186912 8 N s 97 -5.216014 4 N s
186 -3.575865 8 N s 190 3.577577 8 N s
93 -3.166824 4 N s 89 2.857010 4 N s
101 2.834110 4 N s 208 -2.846398 8 N dxx
211 -2.799485 8 N dyy 198 -2.749561 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758734D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.789727 7 O s 161 5.006510 7 O s
157 -4.263472 7 O s 43 2.917099 2 C s
156 2.650838 7 O s 182 -2.602899 7 O dyy
184 -2.570898 7 O dzz 137 -2.522072 6 C px
179 -2.504842 7 O dxx 194 -2.380132 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781196D+01
MO Center= -8.2D-01, -2.0D+00, 2.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.478019 11 O s 258 4.916922 11 O s
254 -4.281119 11 O s 235 3.245866 10 C py
39 -3.052898 2 C s 276 -2.680888 11 O dxx
281 -2.675223 11 O dzz 253 2.654844 11 O s
279 -2.594784 11 O dyy 40 -2.347812 2 C px
center of mass
--------------
x = 0.12129699 y = -0.05606566 z = -0.00618572
moments of inertia (a.u.)
------------------
600.594721092322 -150.541465347679 79.900924659372
-150.541465347679 1253.036133428158 3.204297923522
79.900924659372 3.204297923522 1832.143869326880
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.713916 -0.695705 -0.695705 0.677493
1 0 1 0 1.601160 0.910054 0.910054 -0.218947
1 0 0 1 0.061447 -0.020701 -0.020701 0.102849
2 2 0 0 -45.787603 -363.783582 -363.783582 681.779560
2 1 1 0 -4.228249 -36.372497 -36.372497 68.516745
2 1 0 1 0.377819 22.117106 22.117106 -43.856393
2 0 2 0 -36.772392 -179.834042 -179.834042 322.895692
2 0 1 1 0.278550 0.591836 0.591836 -0.905121
2 0 0 2 -39.164405 -23.755355 -23.755355 8.346305
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118715 0.433042 0.344866 -0.000003 -0.000007 0.000035
2 C -2.295524 0.507637 0.161024 -0.000114 -0.000198 0.000042
3 C -0.935881 2.657211 0.092140 -0.000069 -0.000033 -0.000285
4 N 1.661783 2.681165 -0.072484 0.000032 -0.000294 0.000256
5 H 2.624191 4.320168 -0.134700 0.000174 0.000332 -0.000088
6 C 3.128166 0.518202 -0.196706 -0.000314 -0.000100 -0.000116
7 O 5.415434 0.560523 -0.355701 0.000272 0.000010 0.000011
8 N 1.709216 -1.671109 -0.117258 -0.000019 -0.000192 0.000314
9 H 2.693805 -3.302343 -0.215785 -0.000079 0.000204 -0.000158
10 C -0.928757 -1.896168 0.043920 0.000092 -0.000166 0.000034
11 O -1.910955 -3.974345 0.076401 0.000107 0.000298 -0.000065
12 H -5.903034 2.332016 0.462523 -0.000025 -0.000020 0.000055
13 H -5.716209 -0.631255 2.004908 -0.000009 -0.000013 -0.000030
14 H -5.937490 -0.517580 -1.290090 -0.000018 0.000053 -0.000002
15 H -1.812339 4.500696 0.167125 -0.000026 0.000126 -0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.25 |
----------------------------------------
| WALL | 0.21 | 188.79 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -454.29491102 -1.4D-05 0.00038 0.00008 0.00241 0.00814 8571.1
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 1.49765 0.00006
2 Stretch 1 12 1.08901 -0.00001
3 Stretch 1 13 1.09034 -0.00001
4 Stretch 1 14 1.09056 -0.00002
5 Stretch 2 3 1.34645 0.00010
6 Stretch 2 10 1.46459 -0.00002
7 Stretch 3 4 1.37744 0.00013
8 Stretch 3 15 1.08090 0.00013
9 Stretch 4 5 1.00633 0.00038
10 Stretch 4 6 1.38439 -0.00001
11 Stretch 6 7 1.21350 0.00027
12 Stretch 6 8 1.38122 -0.00002
13 Stretch 8 9 1.00961 -0.00021
14 Stretch 8 10 1.40362 -0.00008
15 Stretch 10 11 1.21649 -0.00032
16 Bend 1 2 3 123.85378 0.00002
17 Bend 1 2 10 118.19495 0.00004
18 Bend 2 1 12 111.07403 0.00002
19 Bend 2 1 13 110.80682 0.00000
20 Bend 2 1 14 110.91264 0.00002
21 Bend 2 3 4 122.87161 -0.00005
22 Bend 2 3 15 122.15296 0.00004
23 Bend 2 10 8 114.83535 0.00008
24 Bend 2 10 11 124.99967 -0.00006
25 Bend 3 2 10 117.95116 -0.00006
26 Bend 3 4 5 121.00048 0.00002
27 Bend 3 4 6 123.69456 -0.00005
28 Bend 4 3 15 114.97529 0.00001
29 Bend 4 6 7 123.16870 -0.00001
30 Bend 4 6 8 112.78794 0.00002
31 Bend 5 4 6 115.29980 0.00003
32 Bend 6 8 9 115.78697 -0.00005
33 Bend 6 8 10 127.85612 0.00006
34 Bend 7 6 8 124.04332 -0.00001
35 Bend 8 10 11 120.16498 -0.00002
36 Bend 9 8 10 116.34887 -0.00000
37 Bend 12 1 13 108.66636 -0.00002
38 Bend 12 1 14 108.63765 -0.00001
39 Bend 13 1 14 106.60025 -0.00001
40 Torsion 1 2 3 4 179.87061 -0.00003
41 Torsion 1 2 3 15 0.01836 -0.00001
42 Torsion 1 2 10 8 -179.79066 0.00002
43 Torsion 1 2 10 11 0.23805 0.00003
44 Torsion 2 3 4 5 179.49465 -0.00001
45 Torsion 2 3 4 6 0.35966 0.00003
46 Torsion 2 10 8 6 -0.56383 -0.00001
47 Torsion 2 10 8 9 -179.48139 0.00004
48 Torsion 3 2 1 12 -1.45104 -0.00003
49 Torsion 3 2 1 13 -122.33890 -0.00002
50 Torsion 3 2 1 14 119.47214 -0.00002
51 Torsion 3 2 10 8 0.32865 0.00002
52 Torsion 3 2 10 11 -179.64263 0.00003
53 Torsion 3 4 6 7 179.57264 -0.00002
54 Torsion 3 4 6 8 -0.49447 -0.00002
55 Torsion 4 3 2 10 -0.25602 -0.00003
56 Torsion 4 6 8 9 179.55365 -0.00004
57 Torsion 4 6 8 10 0.63091 0.00001
58 Torsion 5 4 3 15 -0.64334 -0.00003
59 Torsion 5 4 6 7 0.39275 0.00002
60 Torsion 5 4 6 8 -179.67437 0.00002
61 Torsion 6 4 3 15 -179.77833 0.00001
62 Torsion 6 8 10 11 179.40897 -0.00002
63 Torsion 7 6 8 9 -0.51415 -0.00004
64 Torsion 7 6 8 10 -179.43689 0.00001
65 Torsion 9 8 10 11 0.49140 0.00003
66 Torsion 10 2 1 12 178.67588 -0.00003
67 Torsion 10 2 1 13 57.78802 -0.00002
68 Torsion 10 2 1 14 -60.40095 -0.00002
69 Torsion 10 2 3 15 179.89173 -0.00001
Restricting overall step due to uphill motion. alpha= 0.90
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52437E-06
Largest S eigenvalue : 8.03011E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 8545.8
Time prior to 1st pass: 8545.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949093216 -8.94D+02 2.26D-05 1.93D-05 8627.7
d= 0,ls=0.0,diis 2 -454.2949125111 -3.19D-06 3.60D-06 7.35D-07 8709.6
d= 0,ls=0.0,diis 3 -454.2949124107 1.00D-07 2.61D-06 1.74D-06 8791.4
Total DFT energy = -454.294912410722
One electron energy = -1488.514997383522
Coulomb energy = 655.093959920132
Exchange-Corr. energy = -60.486728521819
Nuclear repulsion energy = 439.612853574488
Numeric. integr. density = 65.999948534480
Total iterative time = 245.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911801D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044172 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911547D+01
MO Center= -1.0D+00, -2.1D+00, 4.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047177 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439529D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457122 4 N s
97 0.058606 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438079D+01
MO Center= 9.0D-01, -8.8D-01, -6.4D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457103 8 N s
194 0.066730 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033510D+01
MO Center= 1.7D+00, 2.7D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076048 6 C s 132 0.026753 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030180D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452865 10 C s
233 0.063067 10 C s 229 0.029123 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025851D+01
MO Center= -5.0D-01, 1.4D+00, 4.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452711 3 C s
68 0.056802 3 C s 64 0.032921 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020956D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452627 2 C s
39 0.057158 2 C s 43 -0.051844 2 C s
14 0.047222 1 C s 35 0.033901 2 C s
44 0.025205 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018605D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057040 1 C s 6 0.037568 1 C s
14 0.035338 1 C s 43 -0.035178 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091562D+00
MO Center= 1.6D+00, 9.2D-02, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331809 7 O s 132 0.246698 6 C s
165 0.220012 7 O s 190 0.196244 8 N s
93 0.186855 4 N s 258 0.129741 11 O s
157 -0.114608 7 O s 136 0.111891 6 C s
128 -0.107304 6 C s 229 0.106354 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059759D+00
MO Center= -2.4D-01, -1.3D+00, 2.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409483 11 O s 262 0.298821 11 O s
229 0.212561 10 C s 161 -0.185565 7 O s
165 -0.147225 7 O s 254 -0.141873 11 O s
233 0.106705 10 C s 225 -0.096510 10 C s
253 -0.092122 11 O s 260 0.091798 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923530D-01
MO Center= 1.0D+00, 7.3D-01, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366395 4 N s 161 -0.281075 7 O s
165 -0.195768 7 O s 64 0.162826 3 C s
97 0.149105 4 N s 89 -0.123296 4 N s
258 -0.122080 11 O s 133 -0.121344 6 C px
190 0.121950 8 N s 129 -0.097736 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403311D-01
MO Center= 7.3D-01, -3.7D-01, -5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420117 8 N s 93 -0.226586 4 N s
194 0.195547 8 N s 258 -0.176127 11 O s
186 -0.143678 8 N s 97 -0.124962 4 N s
262 -0.116304 11 O s 134 -0.095330 6 C py
185 -0.094213 8 N s 230 0.086879 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305888D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335350 2 C s 64 0.226965 3 C s
6 0.195382 1 C s 14 0.139766 1 C s
93 -0.139543 4 N s 39 0.137237 2 C s
43 -0.129380 2 C s 31 -0.127752 2 C s
229 0.105432 10 C s 30 -0.086090 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276134D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309636 1 C s 64 -0.263816 3 C s
132 0.162182 6 C s 94 0.140757 4 N px
10 0.119241 1 C s 2 -0.114272 1 C s
161 -0.101199 7 O s 68 -0.099447 3 C s
36 -0.094609 2 C px 90 0.094975 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914631D-01
MO Center= -3.3D-01, 1.5D-01, 2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209523 10 C s 6 0.202565 1 C s
35 -0.120668 2 C s 64 0.113334 3 C s
95 0.113837 4 N py 190 0.112806 8 N s
191 0.110863 8 N px 215 0.110371 9 H s
231 -0.099182 10 C py 132 -0.094341 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756646D-01
MO Center= 5.9D-01, 4.0D-05, -3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234415 6 C s 229 -0.213769 10 C s
191 0.168361 8 N px 258 0.146808 11 O s
192 0.142578 8 N py 95 -0.134906 4 N py
64 0.129175 3 C s 262 0.127047 11 O s
118 -0.122773 5 H s 187 0.111510 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842702D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218544 4 N px 35 0.198532 2 C s
65 -0.187610 3 C px 90 0.148037 4 N px
6 -0.137292 1 C s 61 -0.131905 3 C px
118 0.123987 5 H s 98 0.101187 4 N px
191 0.100125 8 N px 215 0.099360 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777764D-01
MO Center= -3.4D-02, 1.4D-01, 6.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165654 6 C py 230 0.164877 10 C px
95 -0.163297 4 N py 37 0.159319 2 C py
191 -0.143819 8 N px 130 0.114209 6 C py
91 -0.111876 4 N py 226 0.112070 10 C px
64 0.110090 3 C s 33 0.109440 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337392D-01
MO Center= 4.0D-01, 3.4D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215462 8 N py 215 -0.176153 9 H s
66 0.149033 3 C py 188 0.147756 8 N py
313 0.136565 15 H s 214 -0.129280 9 H s
95 0.125224 4 N py 65 -0.110189 3 C px
118 0.108879 5 H s 312 0.109367 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948397D-01
MO Center= 7.3D-01, 1.2D-01, -4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198359 6 C pz 96 0.173587 4 N pz
193 0.173658 8 N pz 197 0.141919 8 N pz
100 0.140476 4 N pz 131 0.131727 6 C pz
232 0.126439 10 C pz 164 0.123646 7 O pz
92 0.114009 4 N pz 189 0.114074 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854663D-01
MO Center= -9.2D-02, 1.2D-01, 7.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179386 11 O s 262 -0.179096 11 O s
66 0.172017 3 C py 260 0.165854 11 O py
229 0.146774 10 C s 313 0.139523 15 H s
62 0.125965 3 C py 165 -0.125077 7 O s
132 0.120334 6 C s 95 -0.119004 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548289D-01
MO Center= 1.9D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299327 7 O px 165 0.291643 7 O s
161 0.227135 7 O s 158 0.215129 7 O px
133 -0.205667 6 C px 166 0.194976 7 O px
129 -0.140750 6 C px 14 0.137059 1 C s
132 -0.130481 6 C s 43 -0.116820 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414339D-01
MO Center= -1.1D+00, -1.0D+00, 6.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243574 11 O s 260 0.233285 11 O py
231 -0.181068 10 C py 258 -0.173848 11 O s
256 0.167165 11 O py 264 0.150515 11 O py
259 0.146332 11 O px 8 0.130598 1 C py
227 -0.122916 10 C py 255 0.104166 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385923D-01
MO Center= -1.4D+00, -5.4D-02, 7.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218215 1 C pz 5 0.155853 1 C pz
303 -0.152635 14 H s 293 0.146117 13 H s
13 0.137393 1 C pz 135 -0.129689 6 C pz
38 0.118306 2 C pz 164 -0.116626 7 O pz
302 -0.107839 14 H s 232 0.104600 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180295D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249098 1 C px 36 -0.239797 2 C px
3 0.171393 1 C px 32 -0.162647 2 C px
40 -0.139948 2 C px 11 0.138153 1 C px
35 0.108936 2 C s 94 -0.102362 4 N px
230 0.093390 10 C px 43 0.092494 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102603D-01
MO Center= -7.3D-01, -6.1D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212155 11 O pz 232 0.200360 10 C pz
265 0.176565 11 O pz 96 -0.146854 4 N pz
257 0.144584 11 O pz 9 -0.143510 1 C pz
193 0.137818 8 N pz 228 0.134499 10 C pz
236 0.121628 10 C pz 100 -0.118600 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.011902D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245182 1 C py 283 0.217971 12 H s
4 0.176270 1 C py 282 0.154635 12 H s
12 0.151334 1 C py 231 0.131290 10 C py
284 0.121978 12 H s 293 -0.109555 13 H s
37 -0.107881 2 C py 259 -0.105924 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718075D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209154 4 N pz 164 -0.201565 7 O pz
67 0.194531 3 C pz 100 0.180243 4 N pz
168 -0.169116 7 O pz 71 0.138762 3 C pz
92 0.137555 4 N pz 160 -0.137531 7 O pz
63 0.129032 3 C pz 135 -0.118926 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092319D-01
MO Center= 1.9D+00, -4.1D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361616 7 O py 167 0.324344 7 O py
159 0.251200 7 O py 151 0.150284 6 C dxy
259 -0.129810 11 O px 190 0.128981 8 N s
263 -0.115756 11 O px 260 0.104789 11 O py
255 -0.090606 11 O px 264 0.089454 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009477D-01
MO Center= 7.9D-01, -9.2D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304379 8 N pz 197 0.280983 8 N pz
261 -0.239240 11 O pz 164 -0.215725 7 O pz
265 -0.209482 11 O pz 189 0.200965 8 N pz
168 -0.187689 7 O pz 257 -0.163401 11 O pz
160 -0.147545 7 O pz 201 0.075328 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.808930D-01
MO Center= -2.1D-01, -1.4D+00, -2.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327446 11 O px 263 0.305870 11 O px
255 0.228111 11 O px 163 0.182255 7 O py
167 0.170929 7 O py 260 -0.154529 11 O py
264 -0.143581 11 O py 191 0.127878 8 N px
159 0.126105 7 O py 256 -0.106882 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558930D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243327 2 C pz 96 -0.226881 4 N pz
100 -0.228006 4 N pz 42 0.208124 2 C pz
71 0.163715 3 C pz 34 0.160390 2 C pz
67 0.160523 3 C pz 164 0.159480 7 O pz
92 -0.150697 4 N pz 168 0.146737 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.692676D-02
MO Center= -5.0D-01, 2.3D-01, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.584430 2 C pz 75 -0.549909 3 C pz
71 -0.408247 3 C pz 236 0.281349 10 C pz
67 -0.264600 3 C pz 42 0.243462 2 C pz
104 0.222847 4 N pz 232 0.208073 10 C pz
17 -0.193778 1 C pz 265 -0.186574 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.470173D-02
MO Center= -7.8D-03, 2.9D+00, 2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.426241 1 C s 315 -2.392103 15 H s
237 1.647035 10 C s 74 1.518660 3 C py
43 -1.395560 2 C s 120 -1.056774 5 H s
44 0.986814 2 C px 72 0.612449 3 C s
239 0.604797 10 C py 73 -0.549199 3 C px
Vector 36 Occ=0.000000D+00 E=-5.708445D-03
MO Center= 8.9D-01, 2.1D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.625800 2 C pz 139 0.534178 6 C pz
135 0.333528 6 C pz 75 -0.324941 3 C pz
240 -0.317905 10 C pz 236 -0.303236 10 C pz
168 -0.251108 7 O pz 131 0.220104 6 C pz
172 -0.214301 7 O pz 42 0.209516 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.210785D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.719633 1 C s 43 -4.962387 2 C s
237 2.685616 10 C s 285 -1.594139 12 H s
305 -1.225248 14 H s 295 -1.212560 13 H s
120 1.160797 5 H s 72 -1.044685 3 C s
239 0.901292 10 C py 44 0.835622 2 C px
Vector 38 Occ=0.000000D+00 E= 4.488394D-03
MO Center= 5.9D-01, -7.3D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.846311 2 C s 217 -1.644939 9 H s
315 1.639067 15 H s 101 1.479035 4 N s
14 -1.356516 1 C s 140 -1.356580 6 C s
44 -1.333900 2 C px 237 -1.107085 10 C s
285 1.097604 12 H s 238 0.848798 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561979D-02
MO Center= -3.1D-01, 3.3D-01, -4.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.829086 1 C s 43 -3.704534 2 C s
315 3.258399 15 H s 217 1.983665 9 H s
120 -1.891376 5 H s 72 -1.689718 3 C s
74 -1.613152 3 C py 305 -1.595064 14 H s
295 -1.392985 13 H s 198 1.191481 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830867D-02
MO Center= -1.6D+00, 2.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.970842 13 H s 305 -1.926331 14 H s
75 1.127894 3 C pz 46 -0.983736 2 C pz
240 0.548259 10 C pz 143 0.544487 6 C pz
104 -0.428808 4 N pz 43 0.394431 2 C s
201 -0.334722 8 N pz 17 -0.310455 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.742079D-02
MO Center= -1.2D+00, 7.7D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.070508 1 C s 43 -10.020979 2 C s
237 4.985906 10 C s 44 3.236616 2 C px
315 3.129420 15 H s 285 -3.098280 12 H s
15 2.493139 1 C px 45 2.228302 2 C py
72 -2.053330 3 C s 101 -2.061158 4 N s
Vector 42 Occ=0.000000D+00 E= 4.654827D-02
MO Center= -7.3D-01, 3.6D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.370369 1 C s 285 4.080491 12 H s
43 -3.903713 2 C s 237 3.143181 10 C s
315 -2.434003 15 H s 44 2.313554 2 C px
198 -1.850436 8 N s 15 1.775361 1 C px
295 -1.659082 13 H s 305 -1.445782 14 H s
Vector 43 Occ=0.000000D+00 E= 5.321808D-02
MO Center= -1.2D+00, 1.8D-01, 1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.212101 14 H s 295 3.140979 13 H s
46 1.741247 2 C pz 17 -1.728798 1 C pz
75 -1.309113 3 C pz 240 -1.003373 10 C pz
143 -0.981134 6 C pz 201 0.581407 8 N pz
104 0.401443 4 N pz 71 0.170115 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.808764D-02
MO Center= -4.5D-01, 2.9D-01, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.533406 1 C pz 295 -1.365778 13 H s
75 1.274558 3 C pz 305 1.073147 14 H s
143 -0.946040 6 C pz 240 -0.834941 10 C pz
46 -0.811534 2 C pz 315 -0.593085 15 H s
43 0.496093 2 C s 285 0.446395 12 H s
Vector 45 Occ=0.000000D+00 E= 7.218303D-02
MO Center= 5.1D-01, 2.9D-01, -1.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.746538 15 H s 43 5.336708 2 C s
285 4.122626 12 H s 72 3.138548 3 C s
74 3.107853 3 C py 101 -2.790041 4 N s
141 -2.742864 6 C px 14 -2.369636 1 C s
44 -1.628092 2 C px 198 -1.549367 8 N s
Vector 46 Occ=0.000000D+00 E= 7.381161D-02
MO Center= -6.3D-01, 7.7D-01, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.083523 2 C s 14 -18.231500 1 C s
237 -8.587598 10 C s 44 -8.390717 2 C px
72 6.024149 3 C s 15 -4.904549 1 C px
73 3.170075 3 C px 45 -3.067107 2 C py
101 -3.075744 4 N s 140 2.896707 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233788D-02
MO Center= -1.1D+00, 9.4D-01, 9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.696577 1 C s 43 -15.568332 2 C s
237 8.926489 10 C s 44 7.705595 2 C px
315 -7.628120 15 H s 74 7.168107 3 C py
15 5.499698 1 C px 239 5.220609 10 C py
140 -5.080881 6 C s 45 2.137197 2 C py
Vector 48 Occ=0.000000D+00 E= 9.323401D-02
MO Center= -5.7D-01, 1.8D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.941298 6 C s 315 -4.867364 15 H s
74 4.499288 3 C py 73 -3.023786 3 C px
120 -2.791812 5 H s 101 -2.392473 4 N s
72 2.255241 3 C s 238 -1.925623 10 C px
237 1.844515 10 C s 44 1.672446 2 C px
Vector 49 Occ=0.000000D+00 E= 9.830300D-02
MO Center= -7.8D-01, 2.8D-01, 4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.923185 1 C pz 46 -1.086414 2 C pz
294 -1.020190 13 H s 304 0.990460 14 H s
295 -0.943322 13 H s 305 0.781725 14 H s
236 -0.446608 10 C pz 139 -0.408391 6 C pz
13 0.381866 1 C pz 201 0.381901 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085298D-01
MO Center= 6.8D-02, -4.2D-01, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.843827 8 N s 73 7.001407 3 C px
101 -7.021367 4 N s 43 5.540696 2 C s
14 -5.251686 1 C s 140 -5.226069 6 C s
237 -4.993323 10 C s 120 -4.130563 5 H s
45 4.078811 2 C py 217 3.173259 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127182D-01
MO Center= 7.4D-02, -5.2D-01, -9.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.897411 14 H s 240 2.660746 10 C pz
295 -2.672294 13 H s 143 -1.679488 6 C pz
17 1.654010 1 C pz 46 -1.540089 2 C pz
75 0.890273 3 C pz 14 -0.624078 1 C s
43 0.515406 2 C s 238 0.477340 10 C px
Vector 52 Occ=0.000000D+00 E= 1.141623D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.060070 1 C s 43 -9.378582 2 C s
238 -6.300407 10 C px 285 -4.023800 12 H s
237 3.901519 10 C s 217 3.747643 9 H s
198 3.669407 8 N s 45 3.518270 2 C py
295 -2.678043 13 H s 305 -2.456862 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198313D-01
MO Center= 2.8D-01, 3.4D-01, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.187661 1 C s 140 -7.428010 6 C s
73 6.109424 3 C px 237 4.633570 10 C s
141 4.276976 6 C px 142 -4.243132 6 C py
74 3.399185 3 C py 72 2.824205 3 C s
315 -2.675620 15 H s 266 -2.161229 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223413D-01
MO Center= -1.1D+00, 5.8D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.552576 1 C pz 295 -4.181473 13 H s
305 4.192291 14 H s 43 -1.453810 2 C s
46 -1.443449 2 C pz 143 1.175307 6 C pz
140 1.044418 6 C s 75 -0.888539 3 C pz
304 0.853930 14 H s 294 -0.813969 13 H s
Vector 55 Occ=0.000000D+00 E= 1.266800D-01
MO Center= -3.3D-01, -4.0D-01, 4.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.490352 2 C s 14 -13.810932 1 C s
238 9.512107 10 C px 45 -9.216679 2 C py
44 -7.658652 2 C px 142 5.400658 6 C py
72 4.615122 3 C s 15 -4.323993 1 C px
285 -3.817608 12 H s 237 -3.256577 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335023D-01
MO Center= 1.5D-01, -2.0D-01, -2.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.388289 1 C s 140 -7.639201 6 C s
315 4.416792 15 H s 141 4.349127 6 C px
73 4.324772 3 C px 237 4.108776 10 C s
120 -3.542938 5 H s 238 3.376621 10 C px
16 -3.209645 1 C py 305 -3.001950 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417688D-01
MO Center= 8.7D-02, 8.7D-01, 1.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.869707 2 C s 14 -11.094109 1 C s
315 -8.829426 15 H s 72 8.682069 3 C s
74 5.494659 3 C py 103 -5.348272 4 N py
217 -4.146246 9 H s 68 -3.920985 3 C s
142 -3.656279 6 C py 285 3.464123 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442219D-01
MO Center= -9.9D-01, -4.7D-02, 7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.752236 2 C pz 240 -3.564611 10 C pz
75 -3.227739 3 C pz 17 -2.490791 1 C pz
143 0.718887 6 C pz 44 0.592122 2 C px
42 -0.449914 2 C pz 295 0.373718 13 H s
305 -0.359582 14 H s 269 0.285120 11 O pz
Vector 59 Occ=0.000000D+00 E= 1.532983D-01
MO Center= -1.4D+00, 4.0D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.429212 2 C s 14 11.721558 1 C s
140 7.789761 6 C s 285 -6.687268 12 H s
16 4.796727 1 C py 73 4.633496 3 C px
72 -4.429769 3 C s 315 3.900770 15 H s
101 -3.092128 4 N s 237 2.857189 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616453D-01
MO Center= -9.2D-01, 7.9D-01, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.952809 2 C s 285 -6.979159 12 H s
315 6.569507 15 H s 74 -6.429738 3 C py
14 -5.732227 1 C s 140 -5.482749 6 C s
15 -4.889836 1 C px 142 -4.098538 6 C py
101 3.854447 4 N s 102 3.584469 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728397D-01
MO Center= -7.0D-01, -2.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.536100 2 C s 14 -20.986938 1 C s
44 -11.255779 2 C px 237 -10.243783 10 C s
239 -6.654892 10 C py 15 -5.788807 1 C px
140 5.572768 6 C s 72 5.402228 3 C s
142 -5.356624 6 C py 74 -4.061950 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738437D-01
MO Center= -1.5D+00, 1.1D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.967184 2 C s 305 -5.346574 14 H s
295 4.936497 13 H s 14 -4.897386 1 C s
17 -4.048405 1 C pz 44 -2.941426 2 C px
237 -2.522256 10 C s 104 -2.016144 4 N pz
46 1.996372 2 C pz 240 -1.881033 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810381D-01
MO Center= -5.0D-01, -1.3D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.398071 1 C s 43 -11.437801 2 C s
238 8.714319 10 C px 45 7.239197 2 C py
198 -6.954510 8 N s 15 6.305305 1 C px
16 -5.867182 1 C py 237 5.243488 10 C s
285 5.106378 12 H s 142 -3.668529 6 C py
Vector 64 Occ=0.000000D+00 E= 1.962929D-01
MO Center= -5.2D-01, 4.0D-01, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.579845 2 C s 14 39.010674 1 C s
44 21.596284 2 C px 237 20.166535 10 C s
15 8.727745 1 C px 45 7.086598 2 C py
238 -6.683203 10 C px 72 -6.563748 3 C s
239 6.421320 10 C py 101 -4.980873 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979925D-01
MO Center= 4.7D-01, 4.5D-01, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.540621 4 N s 140 -7.401912 6 C s
198 6.927478 8 N s 14 -6.072788 1 C s
136 -5.202425 6 C s 43 4.892815 2 C s
73 -4.729546 3 C px 74 4.456682 3 C py
315 -4.160786 15 H s 39 3.154267 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999721D-01
MO Center= -1.2D+00, 9.7D-02, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.814931 2 C s 14 4.761945 1 C s
44 2.771921 2 C px 237 2.596132 10 C s
294 -2.274967 13 H s 304 2.198306 14 H s
75 -2.019644 3 C pz 240 1.787742 10 C pz
104 1.613055 4 N pz 201 -1.565612 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055796D-01
MO Center= -1.4D+00, 1.8D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.387785 1 C s 43 -67.289475 2 C s
237 31.695721 10 C s 44 29.073283 2 C px
15 14.805422 1 C px 72 -14.199274 3 C s
45 13.272219 2 C py 140 -11.628975 6 C s
239 5.293997 10 C py 199 5.157069 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117834D-01
MO Center= -2.1D-02, 2.7D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.932599 6 C s 14 14.858924 1 C s
238 11.436900 10 C px 73 9.873031 3 C px
237 7.268279 10 C s 72 6.714673 3 C s
15 6.125458 1 C px 198 -6.083137 8 N s
74 5.946351 3 C py 102 5.657753 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126916D-01
MO Center= 8.7D-01, -1.3D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.051040 8 N pz 46 2.641370 2 C pz
240 -2.420061 10 C pz 104 2.378347 4 N pz
14 -2.091981 1 C s 143 -2.068047 6 C pz
75 -1.858660 3 C pz 43 1.673392 2 C s
295 1.545924 13 H s 305 -1.421816 14 H s
Vector 70 Occ=0.000000D+00 E= 2.345246D-01
MO Center= 3.4D-02, 7.7D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.793870 1 C s 43 -20.343376 2 C s
140 -17.188108 6 C s 73 8.506541 3 C px
44 6.735400 2 C px 45 6.743124 2 C py
15 6.608604 1 C px 72 -6.214153 3 C s
198 6.105485 8 N s 315 5.934767 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409638D-01
MO Center= 1.0D-01, 9.9D-02, 6.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.076398 4 N s 74 5.850795 3 C py
315 -5.277484 15 H s 14 -5.129368 1 C s
73 -4.912008 3 C px 136 -3.986985 6 C s
45 -3.640825 2 C py 238 -2.377364 10 C px
198 2.168998 8 N s 233 -1.830726 10 C s
Vector 72 Occ=0.000000D+00 E= 2.437866D-01
MO Center= -4.9D-01, -1.2D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.618506 1 C s 43 -21.490182 2 C s
73 8.425265 3 C px 44 7.737720 2 C px
45 7.629313 2 C py 237 7.320862 10 C s
140 -6.574726 6 C s 200 -6.435281 8 N py
15 6.352655 1 C px 238 -5.978178 10 C px
Vector 73 Occ=0.000000D+00 E= 2.609965D-01
MO Center= -8.0D-02, 3.7D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.010548 2 C s 14 -12.565747 1 C s
140 -8.708367 6 C s 238 6.785826 10 C px
198 -5.845430 8 N s 237 -5.692965 10 C s
74 -5.370870 3 C py 44 -4.627562 2 C px
285 4.285406 12 H s 72 3.853106 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630685D-01
MO Center= 1.5D+00, -3.9D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.240289 2 C pz 240 -1.988322 10 C pz
172 1.889580 7 O pz 143 -1.837367 6 C pz
17 -1.537784 1 C pz 295 1.302421 13 H s
269 1.237030 11 O pz 305 -1.187787 14 H s
201 1.051923 8 N pz 44 0.830109 2 C px
Vector 75 Occ=0.000000D+00 E= 2.715028D-01
MO Center= 6.9D-01, -2.3D-01, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.646062 2 C s 14 -15.144846 1 C s
44 -12.174710 2 C px 198 9.804301 8 N s
237 -9.454981 10 C s 238 6.924360 10 C px
45 -6.430748 2 C py 101 -6.310223 4 N s
140 -5.610898 6 C s 73 5.100322 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865763D-01
MO Center= 8.6D-01, 7.0D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.237815 4 N s 198 -10.002450 8 N s
238 6.914075 10 C px 74 -6.213269 3 C py
72 -6.071301 3 C s 73 -5.355983 3 C px
315 5.224841 15 H s 43 -4.440070 2 C s
103 3.652592 4 N py 102 -3.625043 4 N px
Vector 77 Occ=0.000000D+00 E= 2.982050D-01
MO Center= 5.0D-01, 8.5D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.983390 8 N s 74 -13.313192 3 C py
315 11.136057 15 H s 14 -9.671161 1 C s
103 8.760258 4 N py 237 -7.864004 10 C s
238 -6.028196 10 C px 45 4.795378 2 C py
119 -4.522814 5 H s 142 4.342860 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031469D-01
MO Center= -4.5D-01, -7.8D-01, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.422093 1 C s 238 8.958415 10 C px
198 -6.581804 8 N s 74 5.751160 3 C py
216 5.367384 9 H s 200 4.954643 8 N py
15 4.673131 1 C px 237 4.683168 10 C s
199 -4.466432 8 N px 239 4.371155 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043273D-01
MO Center= -2.1D-01, -1.3D+00, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.951836 3 C px 140 -9.844350 6 C s
14 9.223648 1 C s 101 -8.367813 4 N s
45 8.032908 2 C py 233 -6.132637 10 C s
239 -6.151306 10 C py 136 -5.698778 6 C s
200 5.415752 8 N py 141 5.307875 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176933D-01
MO Center= 7.2D-02, -7.8D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.505193 2 C px 43 -5.104507 2 C s
101 -4.666598 4 N s 240 -4.067962 10 C pz
140 -4.021554 6 C s 14 3.723837 1 C s
10 -3.567930 1 C s 103 -3.129978 4 N py
119 2.900773 5 H s 15 2.867752 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187855D-01
MO Center= -1.7D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.657928 2 C px 43 -8.103644 2 C s
101 -6.480003 4 N s 140 -5.485220 6 C s
14 5.315521 1 C s 10 -4.987880 1 C s
103 -4.760011 4 N py 119 4.396004 5 H s
15 4.017764 1 C px 237 3.652338 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283954D-01
MO Center= 1.5D-01, 1.4D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.337691 1 C s 43 -16.740131 2 C s
237 9.302157 10 C s 142 7.859448 6 C py
199 6.497503 8 N px 72 -5.529985 3 C s
102 -5.240543 4 N px 39 -4.345834 2 C s
10 3.872337 1 C s 103 -3.850080 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412347D-01
MO Center= 1.2D+00, -8.8D-02, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.551706 1 C s 140 -25.910459 6 C s
43 -22.497870 2 C s 44 19.551579 2 C px
237 18.450552 10 C s 141 11.134486 6 C px
15 6.635666 1 C px 45 5.566198 2 C py
39 -4.458110 2 C s 238 4.235726 10 C px
Vector 84 Occ=0.000000D+00 E= 3.574944D-01
MO Center= 3.3D-01, -9.7D-02, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.850456 2 C s 14 -15.126130 1 C s
238 12.158767 10 C px 72 7.956368 3 C s
140 -6.649409 6 C s 102 5.809657 4 N px
44 -5.728660 2 C px 200 5.442580 8 N py
169 -5.330907 7 O s 74 5.201914 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645128D-01
MO Center= -5.0D-01, -4.6D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.915443 11 O s 74 7.751067 3 C py
200 -7.133360 8 N py 14 6.761156 1 C s
198 5.644900 8 N s 103 -5.539297 4 N py
45 -5.491093 2 C py 216 -5.358294 9 H s
237 4.989440 10 C s 142 4.919398 6 C py
Vector 86 Occ=0.000000D+00 E= 3.701949D-01
MO Center= 1.5D-01, -3.0D-01, 5.3D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.405703 2 C s 14 -14.909089 1 C s
103 -9.735867 4 N py 44 -9.359890 2 C px
200 -8.310140 8 N py 237 -7.858761 10 C s
45 -6.545485 2 C py 238 6.219180 10 C px
72 5.757729 3 C s 198 -5.353626 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959107D-01
MO Center= 2.5D-01, -2.4D-01, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.175153 2 C s 74 -6.941885 3 C py
169 -5.991599 7 O s 73 5.655817 3 C px
315 5.551656 15 H s 44 -5.368992 2 C px
239 -5.055548 10 C py 266 -4.627703 11 O s
198 3.868156 8 N s 39 -3.711080 2 C s
Vector 88 Occ=0.000000D+00 E= 4.205605D-01
MO Center= 2.4D-01, -4.1D-01, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.726340 2 C s 14 36.387773 1 C s
44 17.274444 2 C px 237 16.390656 10 C s
169 10.511683 7 O s 72 -9.441529 3 C s
15 7.972121 1 C px 140 -7.763047 6 C s
45 6.590866 2 C py 266 -5.828426 11 O s
Vector 89 Occ=0.000000D+00 E= 4.238793D-01
MO Center= -2.0D+00, 4.8D-01, 8.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.179486 2 C s 14 -7.372488 1 C s
44 -3.658799 2 C px 237 -3.323255 10 C s
17 -3.086563 1 C pz 72 2.193490 3 C s
305 -2.080592 14 H s 169 -1.967656 7 O s
295 1.966553 13 H s 294 1.890218 13 H s
Vector 90 Occ=0.000000D+00 E= 4.478221D-01
MO Center= -7.3D-01, 4.4D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.889602 2 C s 14 -9.255596 1 C s
68 -8.810848 3 C s 233 8.789235 10 C s
72 6.582744 3 C s 101 6.450720 4 N s
198 -5.601732 8 N s 39 5.404954 2 C s
44 -5.165082 2 C px 103 -4.859100 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539025D-01
MO Center= -1.1D+00, -1.9D-01, 8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.354098 1 C s 43 -47.372135 2 C s
237 23.398619 10 C s 44 20.436671 2 C px
140 -11.889317 6 C s 15 11.322025 1 C px
45 10.838855 2 C py 39 9.357135 2 C s
72 -7.924325 3 C s 68 -7.260190 3 C s
Vector 92 Occ=0.000000D+00 E= 4.616260D-01
MO Center= 5.9D-01, 2.1D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.069792 3 C s 199 7.710613 8 N px
233 7.194425 10 C s 10 -5.372953 1 C s
102 4.377737 4 N px 73 4.246801 3 C px
266 3.998211 11 O s 119 -3.831673 5 H s
40 -3.660403 2 C px 140 -3.650914 6 C s
Vector 93 Occ=0.000000D+00 E= 4.713010D-01
MO Center= -1.1D+00, 4.4D-01, 5.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.920708 3 C s 17 1.909122 1 C pz
43 -1.476013 2 C s 295 -1.446596 13 H s
305 1.298900 14 H s 136 1.228842 6 C s
14 1.144032 1 C s 198 -1.132803 8 N s
294 -0.992090 13 H s 233 -0.932048 10 C s
Vector 94 Occ=0.000000D+00 E= 4.878294D-01
MO Center= -2.0D+00, 9.8D-03, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.040699 1 C s 43 -12.424650 2 C s
238 -6.786562 10 C px 136 -6.702341 6 C s
266 -5.779980 11 O s 237 5.272781 10 C s
233 4.930524 10 C s 16 4.639851 1 C py
44 4.511876 2 C px 285 -4.373818 12 H s
Vector 95 Occ=0.000000D+00 E= 5.077600D-01
MO Center= -6.7D-01, 2.5D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.554268 2 C s 39 6.197948 2 C s
102 3.874875 4 N px 140 -3.858629 6 C s
238 3.828267 10 C px 73 3.683898 3 C px
69 3.551651 3 C px 101 -3.210330 4 N s
44 -3.090277 2 C px 41 2.960891 2 C py
Vector 96 Occ=0.000000D+00 E= 5.185200D-01
MO Center= -1.7D+00, 1.0D-01, 9.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.224030 2 C pz 43 -2.721159 2 C s
17 -2.367610 1 C pz 13 2.287432 1 C pz
305 -2.086390 14 H s 295 2.020517 13 H s
304 1.770387 14 H s 240 -1.593589 10 C pz
44 1.482206 2 C px 14 1.383378 1 C s
Vector 97 Occ=0.000000D+00 E= 5.237476D-01
MO Center= -9.7D-01, 1.2D+00, 2.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.208079 2 C s 14 -1.842211 1 C s
71 1.765713 3 C pz 304 1.458928 14 H s
294 -1.335313 13 H s 75 -1.141600 3 C pz
44 -0.967555 2 C px 13 0.900326 1 C pz
237 -0.792390 10 C s 67 -0.735880 3 C pz
Vector 98 Occ=0.000000D+00 E= 5.301743D-01
MO Center= -4.6D-01, 1.3D-01, 6.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.883628 2 C s 14 -18.498584 1 C s
44 -11.612745 2 C px 136 -9.965772 6 C s
237 -8.943300 10 C s 45 -6.742997 2 C py
200 6.529568 8 N py 101 6.490213 4 N s
140 -6.466339 6 C s 198 6.403064 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362139D-01
MO Center= -5.4D-01, 8.8D-01, 6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.430899 10 C s 73 -9.087776 3 C px
101 8.537736 4 N s 140 7.884927 6 C s
68 -7.454329 3 C s 198 -7.333242 8 N s
136 6.250002 6 C s 314 -4.915335 15 H s
45 -4.702084 2 C py 103 4.654630 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573856D-01
MO Center= -2.2D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.498126 2 C s 10 -19.158576 1 C s
14 -19.071597 1 C s 237 -10.104636 10 C s
44 -8.202570 2 C px 101 -6.168548 4 N s
72 6.085170 3 C s 6 5.968994 1 C s
68 5.094383 3 C s 239 -4.852882 10 C py
Vector 101 Occ=0.000000D+00 E= 5.658900D-01
MO Center= -2.3D-01, -1.2D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.791213 2 C s 14 -11.499250 1 C s
101 -9.937055 4 N s 44 -9.341065 2 C px
198 -8.640867 8 N s 238 7.755925 10 C px
68 6.276317 3 C s 72 6.203062 3 C s
233 5.875626 10 C s 200 5.566307 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734861D-01
MO Center= -8.0D-01, -3.8D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.109960 1 C pz 295 1.993163 13 H s
305 -2.001480 14 H s 294 -1.422484 13 H s
236 1.355712 10 C pz 304 1.248610 14 H s
43 1.198128 2 C s 46 -1.088765 2 C pz
139 -1.043286 6 C pz 17 -0.812851 1 C pz
Vector 103 Occ=0.000000D+00 E= 5.839853D-01
MO Center= -4.7D-01, -6.4D-02, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.438851 1 C pz 43 -1.756062 2 C s
46 -1.654109 2 C pz 139 1.564677 6 C pz
304 1.570161 14 H s 294 -1.341067 13 H s
295 1.312575 13 H s 305 -1.237202 14 H s
14 1.129093 1 C s 240 0.964736 10 C pz
Vector 104 Occ=0.000000D+00 E= 5.916816D-01
MO Center= -1.3D+00, -1.3D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.207128 10 C s 198 -8.017699 8 N s
39 -6.924204 2 C s 12 3.348321 1 C py
136 3.233328 6 C s 238 2.945860 10 C px
229 -2.836147 10 C s 194 -2.651536 8 N s
140 2.258951 6 C s 284 -2.122508 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002253D-01
MO Center= -7.8D-01, 1.7D+00, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.095409 3 C s 74 10.628473 3 C py
101 -8.399722 4 N s 14 7.733866 1 C s
237 7.753472 10 C s 43 -7.213422 2 C s
140 7.238674 6 C s 314 -6.898044 15 H s
315 -6.393151 15 H s 136 5.496233 6 C s
Vector 106 Occ=0.000000D+00 E= 6.112445D-01
MO Center= 2.0D-01, 2.2D-01, -2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.504758 10 C pz 139 1.179899 6 C pz
199 -0.845974 8 N px 102 0.838455 4 N px
42 -0.759604 2 C pz 142 -0.731014 6 C py
104 -0.688151 4 N pz 154 0.656347 6 C dyz
41 0.537827 2 C py 138 -0.539627 6 C py
Vector 107 Occ=0.000000D+00 E= 6.141700D-01
MO Center= -4.9D-01, 1.1D-01, 4.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.781802 6 C s 14 15.503275 1 C s
43 -15.504473 2 C s 39 -9.658069 2 C s
198 -8.183188 8 N s 237 7.884763 10 C s
10 7.221671 1 C s 45 6.292594 2 C py
101 -5.774497 4 N s 44 5.345626 2 C px
Vector 108 Occ=0.000000D+00 E= 6.235962D-01
MO Center= -8.1D-01, 3.2D-01, 2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.008991 2 C pz 42 1.871294 2 C pz
43 1.810149 2 C s 14 -1.603660 1 C s
236 -1.193161 10 C pz 17 0.914563 1 C pz
136 -0.834389 6 C s 237 -0.816286 10 C s
44 -0.801438 2 C px 240 0.793510 10 C pz
Vector 109 Occ=0.000000D+00 E= 6.325645D-01
MO Center= 8.4D-01, 4.8D-01, 3.8D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.503859 2 C s 14 -13.827497 1 C s
136 -8.374441 6 C s 199 -8.392125 8 N px
102 7.686743 4 N px 237 -7.302512 10 C s
142 -7.193614 6 C py 44 -7.114391 2 C px
72 6.899700 3 C s 198 -5.873350 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414272D-01
MO Center= 7.3D-01, 2.6D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.414546 6 C s 39 9.950535 2 C s
10 -9.852369 1 C s 14 -8.311548 1 C s
140 7.683152 6 C s 169 -5.749231 7 O s
132 -5.611551 6 C s 238 -4.088328 10 C px
200 -3.533211 8 N py 304 3.414524 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568417D-01
MO Center= 1.6D-01, 1.2D-01, -1.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.220386 10 C s 43 12.672670 2 C s
68 8.994844 3 C s 101 -7.967258 4 N s
238 7.028414 10 C px 72 4.993462 3 C s
198 -4.497856 8 N s 229 -4.411996 10 C s
44 -4.385724 2 C px 199 4.157039 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692675D-01
MO Center= -5.9D-01, -2.7D-01, 5.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.453950 2 C s 10 9.336786 1 C s
266 -6.395269 11 O s 233 5.900657 10 C s
74 5.821367 3 C py 40 4.718736 2 C px
45 -4.014458 2 C py 68 3.957408 3 C s
234 -3.774133 10 C px 314 -3.634152 15 H s
Vector 113 Occ=0.000000D+00 E= 6.840704D-01
MO Center= -4.9D-01, -9.6D-02, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.396689 10 C s 39 10.844472 2 C s
14 -6.965317 1 C s 200 6.684269 8 N py
44 6.423855 2 C px 103 6.182102 4 N py
119 -5.658118 5 H s 140 -5.008187 6 C s
216 4.916282 9 H s 40 4.847694 2 C px
Vector 114 Occ=0.000000D+00 E= 6.914486D-01
MO Center= 3.8D-01, 8.8D-01, -2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.865354 2 C s 44 1.801913 2 C px
68 -1.744250 3 C s 42 -1.559171 2 C pz
233 -1.548871 10 C s 304 1.473230 14 H s
13 1.267061 1 C pz 14 -1.154831 1 C s
104 1.023132 4 N pz 140 -0.996296 6 C s
Vector 115 Occ=0.000000D+00 E= 6.963311D-01
MO Center= -3.9D-01, 2.8D-01, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.395579 8 N py 216 7.850786 9 H s
68 7.227823 3 C s 103 6.663842 4 N py
238 6.675961 10 C px 119 -6.231226 5 H s
10 -5.682277 1 C s 101 5.575761 4 N s
44 -5.462594 2 C px 233 -5.268021 10 C s
Vector 116 Occ=0.000000D+00 E= 7.109109D-01
MO Center= 3.1D-01, -6.1D-01, -3.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.840881 2 C pz 201 1.717437 8 N pz
240 -1.546323 10 C pz 139 -1.039529 6 C pz
17 -0.982818 1 C pz 13 0.959958 1 C pz
295 0.860447 13 H s 305 -0.795024 14 H s
143 -0.750304 6 C pz 42 -0.672585 2 C pz
Vector 117 Occ=0.000000D+00 E= 7.121815D-01
MO Center= 3.4D-01, -1.1D-01, -1.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.785804 8 N s 39 7.852029 2 C s
140 -6.476752 6 C s 68 -5.622042 3 C s
41 5.435159 2 C py 101 -5.457552 4 N s
97 -4.713654 4 N s 70 4.684118 3 C py
10 -3.934670 1 C s 138 3.824695 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350917D-01
MO Center= 7.7D-01, 2.7D-01, -4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.697490 1 C s 43 -18.289839 2 C s
140 -13.670793 6 C s 237 12.855373 10 C s
44 11.237843 2 C px 198 -6.674123 8 N s
101 6.374756 4 N s 233 6.354819 10 C s
15 5.362067 1 C px 68 5.326992 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511952D-01
MO Center= 8.4D-02, -6.4D-02, 1.6D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.084189 2 C s 68 -12.750703 3 C s
43 12.290836 2 C s 198 -7.490562 8 N s
40 7.396038 2 C px 103 -7.377826 4 N py
97 6.879747 4 N s 235 -6.708560 10 C py
72 5.880150 3 C s 74 5.753771 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710023D-01
MO Center= 3.9D-01, 9.6D-03, -3.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.228090 2 C pz 201 1.131077 8 N pz
240 -1.093132 10 C pz 17 -1.065636 1 C pz
154 0.969979 6 C dyz 236 -0.812468 10 C pz
295 0.811227 13 H s 305 -0.771917 14 H s
251 0.670489 10 C dyz 71 -0.649535 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.777773D-01
MO Center= 3.4D-01, 1.2D+00, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.086595 4 N pz 100 -1.155533 4 N pz
42 1.107183 2 C pz 75 -1.076107 3 C pz
71 -1.029926 3 C pz 143 -0.901512 6 C pz
236 -0.758860 10 C pz 201 0.746881 8 N pz
13 -0.737107 1 C pz 96 0.677586 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918490D-01
MO Center= 4.6D-01, 6.4D-01, 1.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.378571 8 N s 101 14.227063 4 N s
68 -9.840359 3 C s 103 -8.746846 4 N py
97 -8.124675 4 N s 233 5.907747 10 C s
45 -5.818550 2 C py 199 5.397681 8 N px
119 5.334332 5 H s 70 5.217616 3 C py
Vector 123 Occ=0.000000D+00 E= 8.105542D-01
MO Center= 1.2D-01, -2.7D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.048784 1 C s 43 -6.359964 2 C s
10 -3.747464 1 C s 101 -3.293237 4 N s
44 3.265237 2 C px 39 3.057177 2 C s
237 2.942843 10 C s 40 -2.345487 2 C px
97 2.274675 4 N s 233 -2.183243 10 C s
Vector 124 Occ=0.000000D+00 E= 8.122112D-01
MO Center= -1.9D-01, 4.1D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.542957 1 C s 43 -15.447963 2 C s
39 9.506848 2 C s 10 -9.138958 1 C s
44 7.953391 2 C px 237 7.909161 10 C s
101 -7.306063 4 N s 97 6.050110 4 N s
233 -5.872818 10 C s 136 -5.372203 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336372D-01
MO Center= -1.6D+00, 2.2D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.087117 10 C s 198 -0.895697 8 N s
101 0.845333 4 N s 42 -0.760523 2 C pz
84 -0.740717 3 C dxz 249 -0.744108 10 C dxz
97 -0.722193 4 N s 41 0.654841 2 C py
86 -0.610960 3 C dyz 14 0.582436 1 C s
Vector 126 Occ=0.000000D+00 E= 8.407383D-01
MO Center= -2.3D-01, 1.2D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.330047 2 C s 233 -10.771661 10 C s
140 -6.267882 6 C s 14 6.234154 1 C s
10 -4.894127 1 C s 97 4.618143 4 N s
73 4.282826 3 C px 41 -3.853100 2 C py
169 -3.819527 7 O s 200 3.803741 8 N py
Vector 127 Occ=0.000000D+00 E= 8.585635D-01
MO Center= -2.9D-01, 6.0D-01, 1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.837544 1 C s 69 -6.927875 3 C px
39 -6.513978 2 C s 138 5.980555 6 C py
234 5.522288 10 C px 198 5.459733 8 N s
41 -4.985887 2 C py 98 -4.533704 4 N px
40 4.162178 2 C px 43 4.056588 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931201D-01
MO Center= -6.9D-01, 2.5D-01, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.914229 6 C dxz 100 0.884022 4 N pz
14 -0.773237 1 C s 194 -0.695916 8 N s
249 -0.648741 10 C dxz 104 -0.631390 4 N pz
84 -0.613208 3 C dxz 291 -0.533883 12 H pz
43 0.517525 2 C s 10 0.479305 1 C s
Vector 129 Occ=0.000000D+00 E= 9.024718D-01
MO Center= 1.1D-01, -1.1D-01, -6.3D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.873965 8 N s 10 8.546267 1 C s
97 7.845463 4 N s 266 6.022053 11 O s
262 5.605189 11 O s 235 5.554966 10 C py
233 -4.977999 10 C s 39 -4.573953 2 C s
138 -4.445225 6 C py 234 4.222896 10 C px
Vector 130 Occ=0.000000D+00 E= 9.175058D-01
MO Center= -4.0D-01, -9.3D-02, 2.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.288396 8 N s 14 5.927544 1 C s
138 4.505383 6 C py 43 -4.177975 2 C s
237 4.018421 10 C s 97 -3.672910 4 N s
233 -3.634176 10 C s 40 3.504920 2 C px
234 -3.443377 10 C px 199 3.099786 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470150D-01
MO Center= 8.8D-02, -2.7D-01, -6.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.257094 1 C s 43 -12.961557 2 C s
194 12.348515 8 N s 39 -9.773892 2 C s
234 -8.791052 10 C px 136 -7.670117 6 C s
137 7.511136 6 C px 44 6.871349 2 C px
140 -6.904627 6 C s 10 6.685245 1 C s
Vector 132 Occ=0.000000D+00 E= 9.673893D-01
MO Center= -1.2D+00, 5.2D-01, 9.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.925718 2 C pz 71 -1.511889 3 C pz
86 1.303880 3 C dyz 100 1.104399 4 N pz
236 -0.816097 10 C pz 13 -0.810975 1 C pz
197 0.582731 8 N pz 293 0.571341 13 H s
303 -0.573071 14 H s 17 0.537244 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926338D-01
MO Center= -8.7D-02, 2.4D-01, 8.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.006851 8 N pz 71 1.312581 3 C pz
154 1.308574 6 C dyz 100 -1.101774 4 N pz
13 0.933966 1 C pz 249 -0.901329 10 C dxz
28 -0.896413 1 C dyz 68 0.818402 3 C s
321 -0.799193 15 H pz 303 0.744845 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990368D-01
MO Center= -5.9D-01, 7.0D-01, 4.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.906399 3 C s 97 -10.856228 4 N s
40 -9.390999 2 C px 39 -6.623012 2 C s
234 5.668945 10 C px 41 -5.233446 2 C py
43 5.013262 2 C s 70 -4.951363 3 C py
14 -4.149799 1 C s 169 -4.036134 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019247D+00
MO Center= -6.4D-01, 4.0D-01, 4.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.307859 10 C s 10 -8.178707 1 C s
97 -6.873408 4 N s 40 -6.687495 2 C px
136 6.565282 6 C s 69 6.333611 3 C px
41 6.208291 2 C py 68 5.726888 3 C s
235 4.313110 10 C py 102 3.334677 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047153D+00
MO Center= -6.9D-01, 1.1D-01, 4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 1.724757 10 C dyz 42 -1.412169 2 C pz
236 1.121866 10 C pz 28 1.038589 1 C dyz
40 0.938805 2 C px 57 0.845443 2 C dyz
10 0.804005 1 C s 100 0.793444 4 N pz
68 -0.779087 3 C s 84 -0.755478 3 C dxz
Vector 137 Occ=0.000000D+00 E= 1.048531D+00
MO Center= -1.1D+00, -1.3D-01, 9.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.176029 2 C px 10 9.518387 1 C s
233 -8.265828 10 C s 194 6.693464 8 N s
68 -6.139558 3 C s 235 -5.170972 10 C py
39 4.322524 2 C s 70 4.310747 3 C py
43 -3.809069 2 C s 169 3.656258 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066597D+00
MO Center= 2.7D-01, -2.2D-01, -1.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.769185 1 C pz 100 -1.450542 4 N pz
42 -1.198728 2 C pz 197 -1.103008 8 N pz
168 1.014523 7 O pz 265 0.972172 11 O pz
71 0.858736 3 C pz 139 0.841797 6 C pz
172 -0.842461 7 O pz 152 -0.829650 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094601D+00
MO Center= 4.0D-01, 3.6D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.526566 3 C s 40 -6.449153 2 C px
266 6.029749 11 O s 10 -5.747773 1 C s
70 -5.642463 3 C py 39 -5.494620 2 C s
169 -5.221347 7 O s 238 5.083660 10 C px
140 -4.867445 6 C s 235 4.843988 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105573D+00
MO Center= 3.5D-01, -6.1D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.279013 6 C s 39 -5.984832 2 C s
235 4.195591 10 C py 266 3.407031 11 O s
169 -2.988800 7 O s 141 2.622990 6 C px
196 -2.358022 8 N py 140 -2.331135 6 C s
239 2.220606 10 C py 41 2.169742 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109880D+00
MO Center= -8.6D-01, 1.5D-01, 1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.280653 1 C pz 293 -1.533383 13 H s
303 1.466406 14 H s 100 1.406493 4 N pz
28 -1.329116 1 C dyz 17 -1.064189 1 C pz
265 0.904242 11 O pz 240 0.878523 10 C pz
152 0.834404 6 C dxz 269 -0.804425 11 O pz
Vector 142 Occ=0.000000D+00 E= 1.116872D+00
MO Center= 6.3D-01, 2.5D-01, -5.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.606146 10 C s 39 -8.028098 2 C s
235 4.433562 10 C py 40 -4.209798 2 C px
41 4.066704 2 C py 43 -3.765748 2 C s
262 -3.282137 11 O s 10 -3.238493 1 C s
165 2.785153 7 O s 198 -2.662430 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123306D+00
MO Center= -2.8D-02, 6.1D-01, 8.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.185435 1 C pz 39 -1.187890 2 C s
68 1.140088 3 C s 168 -1.087306 7 O pz
84 1.043071 3 C dxz 100 -0.993445 4 N pz
26 0.988084 1 C dxz 86 -0.937285 3 C dyz
70 -0.902637 3 C py 42 -0.822443 2 C pz
Vector 144 Occ=0.000000D+00 E= 1.135777D+00
MO Center= -1.6D-02, -2.1D-01, 3.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.409955 3 C s 43 6.452842 2 C s
41 -5.706545 2 C py 233 -5.353690 10 C s
39 -5.291888 2 C s 235 -5.089221 10 C py
70 -4.693202 3 C py 136 4.616562 6 C s
14 -4.149261 1 C s 99 4.004520 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140554D+00
MO Center= -2.1D-01, -1.0D+00, -4.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.416303 10 C s 136 9.111255 6 C s
194 -8.340004 8 N s 97 -8.039068 4 N s
266 -5.133581 11 O s 39 -4.799609 2 C s
137 -4.440227 6 C px 196 -3.686297 8 N py
41 3.561324 2 C py 43 3.401807 2 C s
Vector 146 Occ=0.000000D+00 E= 1.172341D+00
MO Center= 1.1D+00, 7.6D-02, -6.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.425977 7 O pz 240 -1.343088 10 C pz
197 1.293527 8 N pz 139 -1.193485 6 C pz
46 1.180452 2 C pz 13 0.989398 1 C pz
172 -0.976371 7 O pz 100 0.954215 4 N pz
143 0.912499 6 C pz 43 0.781604 2 C s
Vector 147 Occ=0.000000D+00 E= 1.180242D+00
MO Center= 1.1D+00, 4.1D-02, -9.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.215481 2 C s 43 5.365503 2 C s
41 5.059452 2 C py 233 -4.443501 10 C s
194 4.379283 8 N s 69 4.202682 3 C px
73 3.658448 3 C px 169 -3.612181 7 O s
142 -3.442488 6 C py 102 3.340953 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189944D+00
MO Center= -6.3D-01, 3.1D-01, 9.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.022091 1 C s 43 -19.385458 2 C s
136 -9.680456 6 C s 237 8.861463 10 C s
39 8.702829 2 C s 44 8.113264 2 C px
10 7.680846 1 C s 97 7.565590 4 N s
165 6.977689 7 O s 233 -6.632867 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190512D+00
MO Center= -1.0D+00, -1.1D+00, 3.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.382768 1 C s 43 -4.239808 2 C s
13 2.485830 1 C pz 237 2.010943 10 C s
44 1.890728 2 C px 233 -1.816627 10 C s
136 -1.726859 6 C s 10 1.710766 1 C s
39 1.683378 2 C s 42 -1.633808 2 C pz
Vector 150 Occ=0.000000D+00 E= 1.216369D+00
MO Center= -1.8D-01, 3.2D-01, 1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.405326 2 C s 14 20.805909 1 C s
136 11.222764 6 C s 237 10.404860 10 C s
44 9.450876 2 C px 97 -8.320236 4 N s
194 -7.236698 8 N s 233 6.853538 10 C s
10 5.848381 1 C s 41 5.334328 2 C py
Vector 151 Occ=0.000000D+00 E= 1.230037D+00
MO Center= -1.2D+00, -3.4D-01, 7.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.732911 2 C s 233 14.196031 10 C s
14 -12.683743 1 C s 10 -9.150651 1 C s
44 -7.186430 2 C px 41 6.902706 2 C py
235 6.915597 10 C py 237 -6.678642 10 C s
40 -5.450759 2 C px 238 5.078593 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234183D+00
MO Center= -9.4D-01, 1.5D-01, 4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -2.399877 10 C s 39 2.375144 2 C s
43 1.704095 2 C s 57 1.633985 2 C dyz
14 -1.467654 1 C s 86 1.340464 3 C dyz
26 -1.298576 1 C dxz 68 -1.176156 3 C s
46 -1.156898 2 C pz 136 -1.113875 6 C s
Vector 153 Occ=0.000000D+00 E= 1.238914D+00
MO Center= -3.9D-01, 7.2D-02, 4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.199156 2 C s 39 19.663331 2 C s
14 -17.311734 1 C s 233 -15.901515 10 C s
136 -13.152864 6 C s 97 9.601492 4 N s
44 -8.986484 2 C px 237 -8.937989 10 C s
68 -6.947443 3 C s 70 6.702598 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256126D+00
MO Center= -7.0D-01, 2.0D-01, 3.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.110307 10 C s 39 9.759759 2 C s
43 -7.167904 2 C s 14 5.945396 1 C s
68 -5.914437 3 C s 41 -5.222581 2 C py
235 -4.466179 10 C py 44 3.966760 2 C px
64 3.441012 3 C s 97 -3.368149 4 N s
Vector 155 Occ=0.000000D+00 E= 1.275947D+00
MO Center= -6.4D-01, 7.1D-01, 7.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.449823 3 C s 39 -12.387001 2 C s
70 -10.590789 3 C py 194 -10.467339 8 N s
40 -9.906085 2 C px 41 -9.531776 2 C py
97 -9.135361 4 N s 101 -9.160502 4 N s
234 6.444695 10 C px 98 6.279596 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281260D+00
MO Center= -6.6D-01, -1.3D-01, 5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.219556 2 C s 43 6.617175 2 C s
136 -6.591517 6 C s 262 -6.188009 11 O s
233 6.024546 10 C s 69 5.830418 3 C px
97 -5.749211 4 N s 98 5.713942 4 N px
140 -5.710964 6 C s 238 5.674287 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303196D+00
MO Center= -1.0D+00, -5.3D-02, 6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.163353 1 C pz 55 1.610528 2 C dxz
57 -1.303973 2 C dyz 304 1.161825 14 H s
294 -1.046268 13 H s 97 0.875489 4 N s
234 -0.858839 10 C px 194 0.820457 8 N s
210 0.806889 8 N dxz 251 -0.808075 10 C dyz
Vector 158 Occ=0.000000D+00 E= 1.313666D+00
MO Center= -7.2D-01, -2.2D-01, 5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.877613 2 C s 136 -10.289489 6 C s
233 9.391607 10 C s 194 7.336047 8 N s
68 -5.533606 3 C s 196 5.095184 8 N py
235 -4.927799 10 C py 262 -4.497681 11 O s
43 4.018436 2 C s 70 3.778986 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340854D+00
MO Center= -5.7D-01, 3.9D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.552307 10 C s 43 10.969559 2 C s
68 -8.335199 3 C s 41 7.340245 2 C py
136 -5.928101 6 C s 165 5.449291 7 O s
14 -5.223750 1 C s 103 -4.670717 4 N py
44 -4.340831 2 C px 69 4.332537 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351857D+00
MO Center= 1.1D-01, 1.4D-01, -1.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.098015 2 C s 138 -5.498822 6 C py
69 4.872661 3 C px 41 4.729097 2 C py
99 -4.687301 4 N py 137 4.377892 6 C px
199 -4.347075 8 N px 98 4.202817 4 N px
233 -4.169375 10 C s 10 -3.826514 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373484D+00
MO Center= -2.6D-01, -5.0D-02, 1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.287631 1 C dyz 39 1.290747 2 C s
212 -1.237471 8 N dyz 26 -1.230618 1 C dxz
46 -1.019463 2 C pz 17 0.952378 1 C pz
210 -0.874437 8 N dxz 291 -0.808228 12 H pz
293 0.810939 13 H s 305 0.735676 14 H s
Vector 162 Occ=0.000000D+00 E= 1.379899D+00
MO Center= -2.9D-01, 5.7D-01, 2.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.690858 6 C s 43 -9.128465 2 C s
262 7.870371 11 O s 233 6.840495 10 C s
235 6.713924 10 C py 68 -5.097657 3 C s
14 4.910948 1 C s 165 -4.584913 7 O s
40 -4.206839 2 C px 39 3.886027 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397275D+00
MO Center= 4.1D-01, 9.6D-01, -8.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.244378 3 C s 233 -9.088377 10 C s
119 -6.147000 5 H s 102 5.541641 4 N px
195 -5.379606 8 N px 234 -4.100243 10 C px
199 -3.706189 8 N px 103 3.361950 4 N py
64 -3.343665 3 C s 98 3.338076 4 N px
Vector 164 Occ=0.000000D+00 E= 1.412426D+00
MO Center= -3.1D-01, -3.4D-01, 4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.731486 6 C s 68 -7.507757 3 C s
39 7.457871 2 C s 43 -6.153666 2 C s
137 -5.359654 6 C px 262 -5.112233 11 O s
235 -4.826124 10 C py 216 -4.676153 9 H s
69 -3.963785 3 C px 165 3.946020 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426174D+00
MO Center= -1.8D+00, -7.6D-02, 7.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.559410 1 C pz 28 -2.566135 1 C dyz
293 -2.540349 13 H s 303 2.547548 14 H s
304 1.799040 14 H s 9 1.731172 1 C pz
294 -1.600767 13 H s 301 1.432806 13 H pz
311 1.390880 14 H pz 305 -1.053713 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446842D+00
MO Center= -5.5D-01, -9.3D-03, 3.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.206618 2 C s 233 4.631598 10 C s
216 -4.599271 9 H s 14 -4.133158 1 C s
45 -3.803169 2 C py 198 3.679729 8 N s
195 3.481403 8 N px 68 3.446929 3 C s
136 -3.315390 6 C s 39 -3.208533 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455094D+00
MO Center= -2.9D-01, 2.4D-01, 3.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.095085 2 C px 136 11.398512 6 C s
39 9.214950 2 C s 97 8.951746 4 N s
68 -7.506006 3 C s 235 -7.460229 10 C py
70 7.263510 3 C py 194 6.355984 8 N s
266 -6.101065 11 O s 233 5.973391 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468627D+00
MO Center= -7.5D-01, 7.5D-03, 4.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.973761 3 C s 136 8.878693 6 C s
101 -8.032604 4 N s 39 -6.623543 2 C s
10 5.469587 1 C s 97 -5.253088 4 N s
233 4.872771 10 C s 195 -3.877118 8 N px
41 -3.842823 2 C py 64 -3.675790 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480738D+00
MO Center= -2.7D-01, 3.1D-01, 2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.991157 2 C dyz 26 1.882618 1 C dxz
28 -1.824096 1 C dyz 84 1.665475 3 C dxz
86 1.439999 3 C dyz 55 1.387358 2 C dxz
113 1.217038 4 N dxz 43 -1.114900 2 C s
14 1.108201 1 C s 10 1.008962 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486336D+00
MO Center= -7.0D-01, 8.5D-01, 2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.994904 1 C s 43 -7.779418 2 C s
10 7.253398 1 C s 39 6.389875 2 C s
136 -6.393133 6 C s 74 6.014809 3 C py
103 -5.725476 4 N py 68 -5.403450 3 C s
70 5.092497 3 C py 119 4.892670 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492523D+00
MO Center= -1.8D-01, 2.4D-02, 5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.151995 1 C dyz 303 -2.074608 14 H s
293 1.891918 13 H s 10 -1.680256 1 C s
13 -1.563081 1 C pz 26 1.435492 1 C dxz
68 -1.271651 3 C s 210 -1.268640 8 N dxz
39 1.190988 2 C s 57 -1.154004 2 C dyz
Vector 172 Occ=0.000000D+00 E= 1.511035D+00
MO Center= -1.2D+00, 2.2D-01, 7.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.668239 2 C s 68 -13.885447 3 C s
233 -13.929153 10 C s 10 -12.797971 1 C s
195 -5.785350 8 N px 40 5.227165 2 C px
198 4.717158 8 N s 6 4.409756 1 C s
29 4.141110 1 C dzz 70 4.024938 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519443D+00
MO Center= 2.0D-01, 2.3D-01, 5.0D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.332426 8 N s 233 -3.077561 10 C s
194 2.912066 8 N s 39 -2.379180 2 C s
26 -2.163502 1 C dxz 97 -2.135828 4 N s
136 -1.948391 6 C s 234 -1.766577 10 C px
303 1.747473 14 H s 101 -1.738524 4 N s
Vector 174 Occ=0.000000D+00 E= 1.523339D+00
MO Center= 1.3D-01, -2.8D-01, -3.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.518591 2 C s 68 -11.556651 3 C s
198 -10.814990 8 N s 97 8.612179 4 N s
101 7.588887 4 N s 194 -6.530790 8 N s
40 6.275519 2 C px 138 -5.805626 6 C py
70 5.283336 3 C py 14 4.670156 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533553D+00
MO Center= 6.3D-01, 3.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.751439 6 C s 137 -12.247109 6 C px
165 11.110729 7 O s 97 -9.785107 4 N s
101 -8.399566 4 N s 194 -8.437515 8 N s
68 7.375845 3 C s 195 6.649241 8 N px
99 6.421475 4 N py 132 -5.782071 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565683D+00
MO Center= -1.8D-01, 4.1D-01, 1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.390470 4 N px 41 8.228860 2 C py
233 8.081533 10 C s 69 7.871622 3 C px
235 6.026242 10 C py 138 -5.465957 6 C py
14 -4.695809 1 C s 140 4.330068 6 C s
40 -3.917678 2 C px 99 -3.842125 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591683D+00
MO Center= -1.1D+00, 6.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.268144 8 N s 98 -6.110441 4 N px
234 -6.014707 10 C px 41 5.410097 2 C py
40 4.453278 2 C px 140 -4.432868 6 C s
195 -4.140480 8 N px 165 -3.980522 7 O s
64 -3.823645 3 C s 262 -3.841830 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619249D+00
MO Center= -8.7D-01, 3.2D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.913737 10 C s 10 -4.176199 1 C s
14 3.989130 1 C s 40 -3.742444 2 C px
235 3.516728 10 C py 39 -2.962683 2 C s
262 2.908061 11 O s 68 2.741260 3 C s
6 2.694362 1 C s 27 2.632935 1 C dyy
Vector 179 Occ=0.000000D+00 E= 1.619565D+00
MO Center= -7.0D-01, 3.3D-01, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.502961 10 C s 39 -5.638811 2 C s
235 4.706020 10 C py 40 -4.677522 2 C px
68 4.397647 3 C s 262 3.849597 11 O s
10 -3.534946 1 C s 14 3.244237 1 C s
229 -2.318294 10 C s 26 2.147507 1 C dxz
Vector 180 Occ=0.000000D+00 E= 1.637519D+00
MO Center= -1.1D+00, -2.6D-01, 5.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.784836 2 C s 233 -16.667069 10 C s
68 -15.876896 3 C s 235 -13.145508 10 C py
40 12.800504 2 C px 262 -11.779653 11 O s
194 10.811438 8 N s 198 8.123091 8 N s
234 -7.443531 10 C px 196 6.627537 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675901D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.373403 1 C s 43 -12.419140 2 C s
237 7.520899 10 C s 99 6.510876 4 N py
140 -6.081144 6 C s 137 -5.916907 6 C px
44 4.845483 2 C px 196 -4.068403 8 N py
136 4.026790 6 C s 6 3.727832 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739092D+00
MO Center= 1.1D+00, 3.6D-01, -7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.327243 6 C s 194 -7.214618 8 N s
137 -6.770309 6 C px 97 -6.484436 4 N s
68 6.051303 3 C s 99 5.565249 4 N py
140 4.943309 6 C s 196 -4.562776 8 N py
198 -4.204516 8 N s 14 -4.127101 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775495D+00
MO Center= 5.1D-01, -7.4D-01, -3.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.332717 10 C dxz 154 -1.291428 6 C dyz
39 1.283771 2 C s 278 -1.177146 11 O dxz
183 1.104822 7 O dyz 57 -1.064698 2 C dyz
251 -0.853357 10 C dyz 197 -0.843031 8 N pz
10 -0.731079 1 C s 115 -0.701086 4 N dyz
Vector 184 Occ=0.000000D+00 E= 1.782383D+00
MO Center= -3.7D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.297805 1 C s 233 -5.732144 10 C s
39 -4.827726 2 C s 195 -4.760844 8 N px
137 4.466548 6 C px 41 -4.132882 2 C py
196 3.729555 8 N py 215 3.634553 9 H s
136 -3.604644 6 C s 194 3.392175 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786657D+00
MO Center= 2.2D-01, -1.1D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.580736 2 C s 233 -7.840416 10 C s
196 6.476927 8 N py 235 -5.768326 10 C py
98 4.862839 4 N px 64 4.241841 3 C s
215 4.215091 9 H s 85 3.691336 3 C dyy
216 3.611881 9 H s 10 -3.551986 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835192D+00
MO Center= 3.4D-01, -1.2D-01, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.669545 10 C px 41 -5.891620 2 C py
195 5.888873 8 N px 138 5.779811 6 C py
14 -5.642710 1 C s 43 5.646251 2 C s
196 4.736979 8 N py 233 -3.984116 10 C s
235 -3.898499 10 C py 69 -3.793319 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851022D+00
MO Center= 3.9D-01, -3.5D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.287615 8 N s 97 -5.621259 4 N s
43 -4.034894 2 C s 14 3.407502 1 C s
233 -3.058045 10 C s 41 -2.506855 2 C py
216 -2.369235 9 H s 200 -2.200536 8 N py
190 -2.104286 8 N s 213 -2.063720 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928019D+00
MO Center= -6.9D-01, 7.1D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.742938 1 C s 194 6.723570 8 N s
97 -4.872556 4 N s 41 4.731305 2 C py
14 4.540984 1 C s 56 3.871928 2 C dyy
82 -3.740744 3 C dxx 69 3.604479 3 C px
43 -3.291976 2 C s 6 -3.116094 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985551D+00
MO Center= 7.8D-01, -2.5D-01, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.150740 6 C dyz 249 1.928351 10 C dxz
57 -1.741026 2 C dyz 210 1.681271 8 N dxz
113 -1.416124 4 N dxz 84 -1.326810 3 C dxz
183 -1.087848 7 O dyz 212 0.882709 8 N dyz
86 -0.702297 3 C dyz 278 -0.705367 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011049D+00
MO Center= 8.0D-01, 6.0D-01, -4.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.170844 4 N s 194 9.698424 8 N s
68 -7.792001 3 C s 233 -7.217958 10 C s
39 7.177332 2 C s 136 -5.413829 6 C s
14 4.847102 1 C s 137 4.711171 6 C px
101 -4.224097 4 N s 93 -3.998950 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038992D+00
MO Center= 3.1D-01, 4.1D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.160403 8 N s 14 9.495544 1 C s
43 -8.876255 2 C s 97 -6.348328 4 N s
198 -4.876998 8 N s 237 4.577943 10 C s
85 3.297535 3 C dyy 44 3.265850 2 C px
41 -3.054120 2 C py 138 2.859269 6 C py
Vector 192 Occ=0.000000D+00 E= 2.068936D+00
MO Center= 1.2D-01, -6.7D-02, -3.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.113365 8 N s 97 16.302203 4 N s
68 -13.873284 3 C s 136 -9.981894 6 C s
40 9.873862 2 C px 39 9.797103 2 C s
137 7.363987 6 C px 233 -6.633357 10 C s
70 6.407253 3 C py 235 -6.046441 10 C py
Vector 193 Occ=0.000000D+00 E= 2.087144D+00
MO Center= 1.6D+00, -6.0D-02, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.865942 8 N s 152 2.403131 6 C dxz
97 2.168628 4 N s 68 -1.939149 3 C s
181 1.934973 7 O dxz 136 -1.382910 6 C s
39 1.359049 2 C s 40 1.353999 2 C px
168 -1.176793 7 O pz 251 1.024457 10 C dyz
Vector 194 Occ=0.000000D+00 E= 2.125917D+00
MO Center= -2.3D-01, -1.1D+00, 9.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.601153 10 C dyz 280 1.775122 11 O dyz
194 -1.675553 8 N s 55 -1.561761 2 C dxz
97 -1.452321 4 N s 152 -1.396295 6 C dxz
26 -1.350320 1 C dxz 68 1.341532 3 C s
265 1.235392 11 O pz 212 -1.132265 8 N dyz
Vector 195 Occ=0.000000D+00 E= 2.133340D+00
MO Center= 1.8D-01, 8.6D-01, 1.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.070501 4 N s 198 -6.663589 8 N s
97 -6.126480 4 N s 233 6.023458 10 C s
68 -5.976297 3 C s 83 -5.421479 3 C dxy
313 -4.601285 15 H s 118 3.718896 5 H s
112 -3.683318 4 N dxy 85 3.285648 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285777D+00
MO Center= 9.3D-01, 1.2D-01, -5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.705490 2 C s 118 5.429225 5 H s
136 -5.373715 6 C s 215 5.301253 9 H s
137 4.270108 6 C px 14 -4.094917 1 C s
194 4.074745 8 N s 211 -3.996739 8 N dyy
101 3.943292 4 N s 150 3.820412 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328159D+00
MO Center= -4.8D-02, -5.6D-01, -1.3D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.356136 9 H s 248 6.008901 10 C dxy
209 4.183347 8 N dxy 137 4.064670 6 C px
53 -3.699959 2 C dxx 165 -3.631897 7 O s
195 -3.561098 8 N px 56 3.213476 2 C dyy
198 2.759191 8 N s 196 2.616162 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355241D+00
MO Center= 6.2D-01, -1.1D-02, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.769336 8 N s 233 -5.111359 10 C s
118 -4.751305 5 H s 190 -4.407362 8 N s
208 -3.879193 8 N dxx 313 3.697482 15 H s
211 -3.565056 8 N dyy 40 3.217730 2 C px
83 3.092190 3 C dxy 215 3.046555 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408106D+00
MO Center= 4.8D-01, 3.7D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.042115 3 C s 118 3.835928 5 H s
111 -3.671296 4 N dxx 85 3.516729 3 C dyy
68 -3.365537 3 C s 39 3.118197 2 C s
93 -2.924278 4 N s 153 2.930182 6 C dyy
114 -2.858392 4 N dyy 53 -2.777435 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552411D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.339430 13 H s 303 -2.301930 14 H s
13 -1.484859 1 C pz 17 1.204845 1 C pz
292 -0.941964 13 H s 302 0.932649 14 H s
305 0.921913 14 H s 295 -0.910817 13 H s
9 -0.694482 1 C pz 301 -0.616667 13 H pz
Vector 201 Occ=0.000000D+00 E= 2.598068D+00
MO Center= 5.2D-01, -5.7D-01, -4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.943342 2 C s 165 5.739584 7 O s
43 -4.923337 2 C s 14 4.643851 1 C s
262 -3.876641 11 O s 68 -3.275450 3 C s
250 3.143687 10 C dyy 166 -2.994381 7 O px
194 2.958815 8 N s 151 2.929851 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615028D+00
MO Center= 2.9D-01, -7.7D-01, -2.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.408728 11 O s 264 3.744726 11 O py
235 3.574096 10 C py 151 -3.140466 6 C dxy
43 -2.592518 2 C s 248 -2.526081 10 C dxy
247 -2.471083 10 C dxx 229 -2.406190 10 C s
101 2.252029 4 N s 233 -2.209614 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638598D+00
MO Center= 6.9D-01, -4.4D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.308273 11 O s 165 -6.274606 7 O s
235 6.040103 10 C py 194 -4.150641 8 N s
137 3.891601 6 C px 40 -3.505946 2 C px
264 3.358033 11 O py 39 -3.333020 2 C s
43 -3.243495 2 C s 151 3.001918 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715429D+00
MO Center= 1.2D+00, -3.9D-01, -7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.605507 7 O s 14 -7.685016 1 C s
43 6.182854 2 C s 262 5.025921 11 O s
166 -4.620490 7 O px 132 -4.526761 6 C s
137 -4.505719 6 C px 194 -4.118273 8 N s
237 -3.596559 10 C s 44 -3.539618 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733445D+00
MO Center= -2.4D-01, 1.0D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.206841 2 C pz 38 1.025780 2 C pz
26 -0.904881 1 C dxz 165 -0.886219 7 O s
135 0.864029 6 C pz 293 -0.831570 13 H s
232 0.810167 10 C pz 34 -0.791843 2 C pz
303 0.777813 14 H s 240 -0.696334 10 C pz
Vector 206 Occ=0.000000D+00 E= 2.778831D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.605757 11 O s 194 4.459538 8 N s
283 -4.302584 12 H s 39 -3.651173 2 C s
165 -3.442598 7 O s 97 3.323424 4 N s
12 2.816744 1 C py 137 2.795612 6 C px
233 -2.733765 10 C s 238 2.664465 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832515D+00
MO Center= 1.9D-01, 7.3D-01, -1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283341 6 C pz 293 -1.232720 13 H s
303 1.192917 14 H s 67 1.171539 3 C pz
13 0.936383 1 C pz 131 0.843444 6 C pz
63 -0.827586 3 C pz 139 0.609939 6 C pz
181 -0.564296 7 O dxz 113 0.525870 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909746D+00
MO Center= -5.1D-01, -5.5D-01, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593168 10 C pz 303 -1.311764 14 H s
293 1.279311 13 H s 13 -1.155696 1 C pz
228 -1.036243 10 C pz 236 -0.818098 10 C pz
135 -0.790184 6 C pz 42 0.679238 2 C pz
57 0.622122 2 C dyz 280 -0.592680 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948115D+00
MO Center= -4.3D-01, 5.2D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.441464 2 C pz 86 0.958174 3 C dyz
34 -0.936160 2 C pz 67 -0.883100 3 C pz
135 -0.821869 6 C pz 63 0.589709 3 C pz
139 0.580022 6 C pz 251 -0.576411 10 C dyz
42 -0.530971 2 C pz 131 0.526623 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965481D+00
MO Center= -7.5D-01, 6.1D-01, 5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.534950 1 C s 43 -4.565167 2 C s
313 -3.804608 15 H s 140 -3.547501 6 C s
97 3.126790 4 N s 70 2.869688 3 C py
165 -2.869089 7 O s 198 -2.877805 8 N s
266 2.847290 11 O s 136 -2.789730 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033008D+00
MO Center= 3.1D-01, 5.1D-02, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.898611 8 N s 215 3.735217 9 H s
118 -3.527410 5 H s 196 3.112627 8 N py
68 -2.891961 3 C s 99 2.460389 4 N py
266 -2.452838 11 O s 97 2.329280 4 N s
101 -2.316353 4 N s 283 -2.235405 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074093D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.157923 2 C s 68 -8.878042 3 C s
70 5.390335 3 C py 40 5.170942 2 C px
101 4.735499 4 N s 262 -4.649984 11 O s
97 4.605630 4 N s 99 -4.387222 4 N py
14 -4.328183 1 C s 233 -4.177825 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108684D+00
MO Center= -6.6D-01, -2.6D-01, 3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.337423 12 H s 198 3.034938 8 N s
215 2.996188 9 H s 196 2.950337 8 N py
6 -2.861883 1 C s 10 -2.791538 1 C s
165 2.739839 7 O s 303 2.533708 14 H s
293 2.424895 13 H s 68 2.158217 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131387D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.580593 13 H s 303 -1.368761 14 H s
13 -1.014206 1 C pz 28 1.004557 1 C dyz
80 0.739006 3 C dyz 243 -0.726684 10 C dxz
22 -0.722653 1 C dyz 9 -0.573323 1 C pz
51 -0.552087 2 C dyz 38 0.468624 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.171083D+00
MO Center= -1.3D+00, 3.9D-01, 8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.445795 13 H s 26 1.421441 1 C dxz
303 -1.230834 14 H s 13 -1.047652 1 C pz
20 -0.891854 1 C dxz 28 0.866767 1 C dyz
80 -0.836444 3 C dyz 9 -0.695556 1 C pz
17 0.611913 1 C pz 49 0.589347 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194627D+00
MO Center= 2.4D-01, 1.6D-01, -1.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.645810 7 O s 68 5.059726 3 C s
97 -4.032268 4 N s 233 3.884115 10 C s
101 -2.885337 4 N s 64 -2.742209 3 C s
40 -2.698430 2 C px 14 2.631321 1 C s
99 2.503104 4 N py 82 -2.419356 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199058D+00
MO Center= -1.3D+00, 2.9D-01, 8.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.645776 1 C s 68 2.409763 3 C s
64 -2.299061 3 C s 10 2.012332 1 C s
165 -1.994016 7 O s 43 -1.880201 2 C s
85 -1.881288 3 C dyy 262 1.857591 11 O s
233 1.744110 10 C s 6 -1.658455 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229639D+00
MO Center= -3.0D-01, 2.7D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.006355 6 C dyz 165 -1.001579 7 O s
78 -0.837367 3 C dxz 28 0.715149 1 C dyz
43 -0.675073 2 C s 26 0.667301 1 C dxz
68 0.661858 3 C s 245 -0.656492 10 C dyz
20 -0.617667 1 C dxz 146 0.555104 6 C dxz
Vector 219 Occ=0.000000D+00 E= 3.237989D+00
MO Center= 1.1D+00, 2.8D-01, -6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.854256 7 O s 43 4.691350 2 C s
137 -3.965767 6 C px 68 -3.518882 3 C s
194 -3.265918 8 N s 39 2.731581 2 C s
140 -2.606413 6 C s 238 2.548460 10 C px
179 -2.278788 7 O dxx 182 -2.167116 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254916D+00
MO Center= -8.3D-01, -1.7D-01, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.089762 11 O s 43 -3.645433 2 C s
14 3.348980 1 C s 68 2.829595 3 C s
136 2.634878 6 C s 194 -2.523239 8 N s
235 2.506632 10 C py 196 -2.289652 8 N py
266 -2.089358 11 O s 41 -2.022635 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290556D+00
MO Center= 8.4D-01, 3.2D-01, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.467400 6 C dyz 154 -1.248658 6 C dyz
51 -0.597910 2 C dyz 146 -0.590823 6 C dxz
78 0.502574 3 C dxz 84 -0.498430 3 C dxz
165 -0.414567 7 O s 245 0.407095 10 C dyz
100 0.398704 4 N pz 96 0.381804 4 N pz
Vector 222 Occ=0.000000D+00 E= 3.311795D+00
MO Center= -3.4D-01, 4.1D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.937262 11 O s 68 -4.127764 3 C s
43 3.878319 2 C s 14 -3.358202 1 C s
101 3.016967 4 N s 40 2.504791 2 C px
233 -2.422260 10 C s 10 2.172572 1 C s
266 -2.013928 11 O s 70 1.846779 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324900D+00
MO Center= -4.5D-01, 7.9D-01, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.504415 2 C s 313 -3.520750 15 H s
136 -3.372861 6 C s 97 3.290080 4 N s
85 2.543929 3 C dyy 233 -2.531477 10 C s
53 -2.477414 2 C dxx 165 2.198296 7 O s
10 -2.178282 1 C s 35 -2.163970 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340778D+00
MO Center= -1.4D+00, -3.1D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.713434 11 O s 40 -7.016271 2 C px
39 -5.519818 2 C s 235 5.440518 10 C py
10 -5.315153 1 C s 165 -3.950367 7 O s
14 -2.783442 1 C s 293 2.442882 13 H s
303 2.366764 14 H s 194 -2.267880 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364174D+00
MO Center= 6.7D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.538370 6 C dxz 152 -1.045360 6 C dxz
78 0.871405 3 C dxz 9 -0.440232 1 C pz
49 0.437950 2 C dxz 84 -0.427872 3 C dxz
57 0.416772 2 C dyz 243 0.409971 10 C dxz
303 -0.370626 14 H s 51 -0.342737 2 C dyz
Vector 226 Occ=0.000000D+00 E= 3.375517D+00
MO Center= -6.1D-01, -2.9D-01, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.604731 10 C dyz 251 -1.060947 10 C dyz
84 0.774616 3 C dxz 78 -0.737013 3 C dxz
26 0.476730 1 C dxz 28 -0.400247 1 C dyz
39 -0.385964 2 C s 146 0.375558 6 C dxz
80 0.373536 3 C dyz 46 -0.370602 2 C pz
Vector 227 Occ=0.000000D+00 E= 3.404180D+00
MO Center= -3.7D-01, -2.6D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.676521 10 C dxz 243 1.566179 10 C dxz
80 0.911692 3 C dyz 42 -0.865683 2 C pz
154 0.645285 6 C dyz 68 -0.582858 3 C s
86 -0.562149 3 C dyz 197 0.563284 8 N pz
46 0.469108 2 C pz 148 -0.462216 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430622D+00
MO Center= -9.7D-01, 5.6D-01, 7.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.654661 4 N px 39 3.779962 2 C s
69 3.523105 3 C px 97 -3.176844 4 N s
234 -2.387854 10 C px 138 -2.339090 6 C py
195 -2.276648 8 N px 313 -1.799170 15 H s
64 1.715975 3 C s 41 1.694325 2 C py
Vector 229 Occ=0.000000D+00 E= 3.434485D+00
MO Center= 5.4D-02, -4.2D-01, -4.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.011185 10 C s 10 -6.235983 1 C s
40 -6.200092 2 C px 235 4.977728 10 C py
41 4.381833 2 C py 69 3.622934 3 C px
43 3.510672 2 C s 14 -3.320078 1 C s
39 -2.727954 2 C s 237 -2.593123 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474056D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.941239 3 C s 10 -7.705657 1 C s
40 -6.031350 2 C px 43 5.950205 2 C s
14 -4.978984 1 C s 41 -4.171626 2 C py
11 -3.856544 1 C px 70 -3.529190 3 C py
44 -3.248231 2 C px 237 -3.069217 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493863D+00
MO Center= -1.9D+00, 6.4D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.651656 1 C dxz 9 -1.363817 1 C pz
42 -0.958672 2 C pz 22 0.926446 1 C dyz
20 -0.882344 1 C dxz 28 -0.696324 1 C dyz
303 -0.686283 14 H s 251 0.636007 10 C dyz
68 0.605165 3 C s 5 0.592237 1 C pz
Vector 232 Occ=0.000000D+00 E= 3.558248D+00
MO Center= -1.5D-01, 5.8D-02, 4.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.171300 2 C px 97 4.049297 4 N s
39 3.690196 2 C s 43 3.470506 2 C s
70 3.114244 3 C py 10 2.986930 1 C s
198 -2.975000 8 N s 138 -2.641122 6 C py
262 -2.431871 11 O s 151 2.360928 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559646D+00
MO Center= -1.8D+00, 3.4D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.599904 13 H s 13 -2.402876 1 C pz
9 -2.330299 1 C pz 28 2.257057 1 C dyz
303 -2.189261 14 H s 55 -1.376989 2 C dxz
43 -1.127650 2 C s 14 0.949773 1 C s
39 -0.916718 2 C s 5 0.899365 1 C pz
Vector 234 Occ=0.000000D+00 E= 3.564385D+00
MO Center= 1.0D-01, 6.9D-01, 4.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.425487 6 C s 233 3.361557 10 C s
68 2.682844 3 C s 138 2.250937 6 C py
101 -2.008604 4 N s 151 -1.936630 6 C dxy
99 1.852716 4 N py 194 1.737195 8 N s
10 -1.664887 1 C s 165 -1.655614 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593016D+00
MO Center= -1.5D-01, 5.6D-02, 9.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.689702 10 C s 235 6.736184 10 C py
41 6.366754 2 C py 262 5.219014 11 O s
40 -4.736345 2 C px 10 -3.661061 1 C s
43 -3.556871 2 C s 136 3.563422 6 C s
196 -3.478153 8 N py 165 -3.288825 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615036D+00
MO Center= -1.2D+00, 2.2D-01, 7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.351067 14 H s 9 1.998891 1 C pz
293 -1.962144 13 H s 28 -1.560632 1 C dyz
55 -1.498042 2 C dxz 26 -1.468054 1 C dxz
49 1.364732 2 C dxz 13 1.300990 1 C pz
311 0.822349 14 H pz 5 -0.759414 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622208D+00
MO Center= -1.3D+00, 2.0D-02, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.803842 1 C s 43 -5.461422 2 C s
10 4.807048 1 C s 39 -3.758819 2 C s
194 3.669534 8 N s 11 2.816964 1 C px
40 2.815046 2 C px 262 -2.707558 11 O s
234 -2.686393 10 C px 237 2.611405 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635178D+00
MO Center= 2.5D-01, 8.3D-01, -8.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.511818 2 C dyz 28 -1.176704 1 C dyz
51 -1.077532 2 C dyz 123 -0.678773 5 H pz
84 0.671663 3 C dxz 96 -0.663104 4 N pz
303 0.615666 14 H s 13 0.580723 1 C pz
293 -0.559842 13 H s 92 0.533800 4 N pz
Vector 239 Occ=0.000000D+00 E= 3.675584D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.845747 2 C s 68 -5.795064 3 C s
233 5.803019 10 C s 39 5.196693 2 C s
136 -4.207036 6 C s 14 -4.026904 1 C s
41 3.797102 2 C py 195 3.193924 8 N px
70 3.150734 3 C py 194 3.021496 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697739D+00
MO Center= -1.1D-01, -3.2D-02, 7.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.845006 2 C dyz 28 -1.295224 1 C dyz
51 -1.150733 2 C dyz 84 0.868684 3 C dxz
293 -0.686584 13 H s 251 0.674992 10 C dyz
86 0.637896 3 C dyz 249 -0.628347 10 C dxz
193 -0.616149 8 N pz 303 0.602478 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710696D+00
MO Center= -1.8D-03, 2.3D-01, 5.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.895201 6 C s 97 -5.584853 4 N s
99 4.663515 4 N py 101 -3.718963 4 N s
137 -3.631917 6 C px 262 -3.431017 11 O s
68 3.061471 3 C s 313 3.025174 15 H s
64 -2.528875 3 C s 118 -2.502973 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753124D+00
MO Center= 2.3D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.711956 6 C s 196 -3.949384 8 N py
97 -3.918752 4 N s 198 -3.508013 8 N s
137 -3.053639 6 C px 215 -2.975230 9 H s
194 -2.667215 8 N s 248 2.592167 10 C dxy
283 -1.979746 12 H s 165 1.895094 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770589D+00
MO Center= -1.1D+00, 5.5D-01, 8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.479559 2 C s 165 4.677479 7 O s
40 4.293360 2 C px 14 -3.862935 1 C s
39 3.708604 2 C s 194 -3.257462 8 N s
313 -3.173427 15 H s 137 -3.152239 6 C px
98 2.834152 4 N px 70 2.669549 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801437D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.824755 2 C dxz 288 0.727106 12 H pz
26 0.554382 1 C dxz 307 0.553213 14 H py
297 -0.524084 13 H py 291 -0.507449 12 H pz
194 0.497435 8 N s 310 -0.477279 14 H py
300 0.457594 13 H py 165 -0.422352 7 O s
Vector 245 Occ=0.000000D+00 E= 3.809928D+00
MO Center= -4.9D-01, 4.3D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.707056 2 C s 68 -6.569127 3 C s
233 -4.209243 10 C s 195 -3.414966 8 N px
40 2.874053 2 C px 235 -2.730284 10 C py
194 2.652857 8 N s 70 2.469408 3 C py
97 2.177000 4 N s 98 -2.144662 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811778D+00
MO Center= -4.3D-01, 2.8D-01, 3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.115250 2 C s 68 -2.387910 3 C s
55 -1.781817 2 C dxz 233 -1.261829 10 C s
195 -1.147507 8 N px 194 0.993470 8 N s
26 -0.978520 1 C dxz 70 0.924936 3 C py
40 0.900498 2 C px 49 0.886489 2 C dxz
Vector 247 Occ=0.000000D+00 E= 3.841609D+00
MO Center= -8.6D-01, 6.9D-03, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.818029 10 C s 198 -3.839045 8 N s
54 -3.737959 2 C dxy 194 -3.473049 8 N s
234 3.470992 10 C px 41 -3.350944 2 C py
40 -3.197739 2 C px 64 3.146198 3 C s
39 -2.865124 2 C s 195 2.847224 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908182D+00
MO Center= 2.1D-01, -2.6D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.908532 8 N s 97 7.364639 4 N s
40 7.110658 2 C px 233 -7.005305 10 C s
235 -6.727400 10 C py 39 6.389189 2 C s
262 -5.683727 11 O s 10 5.464229 1 C s
137 5.448813 6 C px 14 5.037724 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925696D+00
MO Center= -1.5D+00, 1.3D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909347 15 H pz 321 -0.778233 15 H pz
80 -0.665656 3 C dyz 86 0.626270 3 C dyz
26 0.571458 1 C dxz 194 -0.491628 8 N s
9 -0.441734 1 C pz 296 0.440868 13 H px
306 -0.431000 14 H px 20 -0.406106 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942491D+00
MO Center= -7.3D-01, 2.2D-01, 6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.662602 6 C s 68 3.467762 3 C s
101 -2.730621 4 N s 165 -2.588013 7 O s
82 -2.405380 3 C dxx 56 2.380736 2 C dyy
234 2.329752 10 C px 153 -2.137379 6 C dyy
43 2.053183 2 C s 53 -1.953201 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967481D+00
MO Center= -4.5D-01, 1.4D-01, 1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.402608 2 C s 233 -4.058209 10 C s
97 3.555845 4 N s 68 -3.536395 3 C s
198 3.285274 8 N s 136 -3.166849 6 C s
194 2.654723 8 N s 98 -2.307316 4 N px
140 -1.992548 6 C s 196 1.864175 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979450D+00
MO Center= -8.9D-01, 4.9D-01, 8.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.668093 2 C dxz 233 0.660991 10 C s
96 0.620169 4 N pz 86 0.613536 3 C dyz
197 0.600631 8 N pz 318 0.597000 15 H pz
321 -0.581633 15 H pz 39 -0.520478 2 C s
193 -0.512900 8 N pz 296 -0.487352 13 H px
Vector 253 Occ=0.000000D+00 E= 3.999997D+00
MO Center= -2.4D-01, 5.2D-01, -1.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.900828 2 C dyz 86 0.842380 3 C dyz
100 0.797200 4 N pz 28 -0.709832 1 C dyz
193 0.697679 8 N pz 96 -0.686442 4 N pz
55 0.682283 2 C dxz 123 0.589094 5 H pz
9 0.534706 1 C pz 92 0.528466 4 N pz
Vector 254 Occ=0.000000D+00 E= 4.008009D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.707910 2 C s 14 -2.298658 1 C s
136 1.840084 6 C s 40 1.666620 2 C px
11 1.573735 1 C px 233 -1.530319 10 C s
53 -1.486756 2 C dxx 7 1.323800 1 C px
198 -1.229850 8 N s 119 -1.180096 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026878D+00
MO Center= -2.5D-01, 7.4D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.097640 10 C s 39 2.838447 2 C s
83 2.816377 3 C dxy 248 -2.692673 10 C dxy
53 2.643799 2 C dxx 56 -2.404229 2 C dyy
6 -2.153980 1 C s 313 2.050946 15 H s
101 1.861628 4 N s 165 1.848598 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066203D+00
MO Center= 6.6D-01, 1.8D-01, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.167949 8 N pz 100 1.129031 4 N pz
193 -0.822450 8 N pz 96 -0.750134 4 N pz
139 -0.719975 6 C pz 152 0.666101 6 C dxz
220 0.667186 9 H pz 71 -0.615607 3 C pz
189 0.615819 8 N pz 123 0.591845 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097501D+00
MO Center= -2.1D-01, -8.5D-02, 2.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.019438 2 C s 14 3.805655 1 C s
68 -3.270700 3 C s 195 3.098820 8 N px
39 2.976617 2 C s 83 2.403389 3 C dxy
313 2.118526 15 H s 237 2.052443 10 C s
138 1.982291 6 C py 142 1.813589 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109840D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.003742 1 C pz 28 0.964683 1 C dyz
288 0.905444 12 H pz 291 -0.908933 12 H pz
9 -0.599896 1 C pz 22 -0.597439 1 C dyz
42 -0.584268 2 C pz 26 -0.525902 1 C dxz
20 0.522244 1 C dxz 100 -0.459560 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136570D+00
MO Center= -2.4D-01, 1.2D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.610751 15 H s 233 3.473466 10 C s
85 -2.921284 3 C dyy 64 -2.379885 3 C s
119 1.995748 5 H s 200 -1.833391 8 N py
196 -1.720618 8 N py 103 -1.674030 4 N py
216 -1.661638 9 H s 101 -1.650435 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174166D+00
MO Center= -1.9D+00, 3.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.850145 2 C py 39 3.223494 2 C s
68 -3.044018 3 C s 70 2.972138 3 C py
54 2.347596 2 C dxy 56 -1.790278 2 C dyy
229 1.659850 10 C s 313 -1.578844 15 H s
69 1.525832 3 C px 262 -1.486156 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182123D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.191586 1 C s 68 -2.266047 3 C s
43 -2.087100 2 C s 10 1.963656 1 C s
41 1.857743 2 C py 194 1.633097 8 N s
97 1.617439 4 N s 82 -1.583171 3 C dxx
12 -1.511498 1 C py 140 -1.496634 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225900D+00
MO Center= -3.0D-02, 4.0D-02, 3.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.607712 2 C s 233 -6.406591 10 C s
194 6.082086 8 N s 68 -5.503513 3 C s
97 5.117743 4 N s 40 3.413081 2 C px
70 2.880879 3 C py 136 -2.866320 6 C s
150 -2.834581 6 C dxx 195 -2.463609 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269710D+00
MO Center= -1.4D-01, 1.7D+00, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.584148 2 C s 69 5.414093 3 C px
41 5.026271 2 C py 68 -4.186545 3 C s
97 -3.043718 4 N s 98 3.003139 4 N px
70 2.476353 3 C py 10 -2.172189 1 C s
102 2.060444 4 N px 233 1.946964 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355937D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.940125 3 C s 233 -4.546868 10 C s
14 4.147803 1 C s 43 -3.351739 2 C s
10 3.116172 1 C s 97 -2.810809 4 N s
54 2.776110 2 C dxy 41 -2.596315 2 C py
237 2.141005 10 C s 83 2.089862 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373517D+00
MO Center= 2.8D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.892667 2 C s 14 -4.613761 1 C s
39 -3.962072 2 C s 35 3.103551 2 C s
68 2.824601 3 C s 136 -2.729493 6 C s
196 2.656187 8 N py 194 2.637747 8 N s
137 2.492323 6 C px 150 -2.353448 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428843D+00
MO Center= -1.9D-01, 1.0D-01, 1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.537586 10 C dxy 53 4.152955 2 C dxx
83 3.717575 3 C dxy 56 -3.695553 2 C dyy
140 3.520941 6 C s 10 3.295575 1 C s
98 3.098443 4 N px 6 -2.767302 1 C s
39 2.608363 2 C s 14 -2.553242 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639333D+00
MO Center= -7.2D-01, 4.0D-01, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.614124 3 C s 97 -4.895442 4 N s
40 -4.106630 2 C px 313 -3.551422 15 H s
10 -3.335835 1 C s 83 -3.221538 3 C dxy
262 3.158767 11 O s 39 -3.039941 2 C s
235 2.850957 10 C py 194 -2.415468 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766264D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.478274 3 C s 53 -3.917839 2 C dxx
10 -3.709301 1 C s 313 -3.708949 15 H s
97 -3.298631 4 N s 85 3.141962 3 C dyy
6 3.053593 1 C s 83 -3.065957 3 C dxy
194 -2.743784 8 N s 7 2.214322 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933283D+00
MO Center= 9.4D-01, 4.6D-01, -5.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.313037 4 N dxz 204 1.136823 8 N dxz
113 -1.052937 4 N dxz 210 -0.877800 8 N dxz
109 -0.778814 4 N dyz 115 0.608999 4 N dyz
206 0.600173 8 N dyz 212 -0.467389 8 N dyz
84 -0.374779 3 C dxz 139 0.302064 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962640D+00
MO Center= 1.1D+00, 1.9D-01, -6.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.862859 6 C s 97 -3.808010 4 N s
194 -2.590970 8 N s 43 -1.845980 2 C s
39 -1.657119 2 C s 132 -1.640170 6 C s
192 1.421959 8 N py 165 -1.322053 7 O s
95 -1.280920 4 N py 112 -1.221786 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985600D+00
MO Center= 7.9D-01, -6.7D-01, -5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.535166 8 N dyz 212 -1.225022 8 N dyz
109 0.626771 4 N dyz 204 -0.616421 8 N dxz
251 0.584884 10 C dyz 265 0.534114 11 O pz
261 -0.523612 11 O pz 210 0.494154 8 N dxz
257 0.432533 11 O pz 164 -0.420239 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994311D+00
MO Center= 1.1D+00, 8.5D-01, -5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.488434 4 N dyz 115 -1.276817 4 N dyz
164 0.765946 7 O pz 168 -0.698665 7 O pz
152 0.655909 6 C dxz 160 -0.631896 7 O pz
107 0.607253 4 N dxz 86 0.515315 3 C dyz
113 -0.500173 4 N dxz 261 0.347539 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045642D+00
MO Center= -1.0D+00, 1.3D+00, 8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.698740 8 N s 40 2.686182 2 C px
233 -2.292045 10 C s 66 2.182662 3 C py
97 2.136876 4 N s 37 1.678967 2 C py
64 -1.613748 3 C s 137 1.564193 6 C px
198 1.566432 8 N s 136 -1.453681 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056610D+00
MO Center= -1.9D+00, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237314 1 C pz 22 -1.038660 1 C dyz
20 -0.824386 1 C dxz 303 0.794921 14 H s
293 -0.774925 13 H s 204 -0.683509 8 N dxz
298 0.630400 13 H pz 308 0.615092 14 H pz
210 0.607180 8 N dxz 113 -0.584320 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073922D+00
MO Center= 3.6D-01, -5.7D-01, -3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.978821 11 O pz 107 0.852909 4 N dxz
113 -0.823186 4 N dxz 257 -0.782676 11 O pz
164 -0.770568 7 O pz 210 0.720443 8 N dxz
204 -0.712454 8 N dxz 240 -0.683455 10 C pz
265 -0.675579 11 O pz 160 0.617116 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089007D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.029527 4 N s 194 -2.505342 8 N s
138 -2.339636 6 C py 163 -1.241643 7 O py
198 -1.190757 8 N s 167 1.168949 7 O py
43 1.132705 2 C s 103 -1.052731 4 N py
64 -0.986527 3 C s 199 -0.989636 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094616D+00
MO Center= 5.1D-01, -4.5D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.164342 8 N dxz 210 -1.147485 8 N dxz
154 -0.723655 6 C dyz 115 -0.694336 4 N dyz
261 0.697446 11 O pz 109 0.681341 4 N dyz
164 -0.625339 7 O pz 113 0.622054 4 N dxz
249 -0.613984 10 C dxz 107 -0.590313 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123799D+00
MO Center= 7.5D-01, -3.3D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.090980 8 N dyz 206 1.040426 8 N dyz
152 -0.789379 6 C dxz 261 0.789758 11 O pz
164 0.773194 7 O pz 113 0.744048 4 N dxz
107 -0.738424 4 N dxz 115 0.733773 4 N dyz
109 -0.653916 4 N dyz 55 -0.633143 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164152D+00
MO Center= -1.5D+00, -2.7D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.879292 8 N s 43 3.211282 2 C s
233 -2.890899 10 C s 14 -2.408340 1 C s
54 2.269572 2 C dxy 44 -2.007666 2 C px
237 -1.779091 10 C s 39 -1.528762 2 C s
234 -1.447852 10 C px 8 1.358440 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217686D+00
MO Center= -1.2D+00, -4.1D-01, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.936161 8 N s 56 2.161097 2 C dyy
248 1.636615 10 C dxy 53 -1.501564 2 C dxx
234 -1.508722 10 C px 209 1.298064 8 N dxy
39 -1.185410 2 C s 41 1.168545 2 C py
82 -1.157280 3 C dxx 247 -1.141352 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.351959D+00
MO Center= 4.1D-01, 5.2D-01, -1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.999099 4 N s 68 2.808539 3 C s
14 2.323773 1 C s 54 2.207534 2 C dxy
112 2.041866 4 N dxy 209 1.877956 8 N dxy
140 -1.716629 6 C s 43 -1.621773 2 C s
230 -1.419267 10 C px 138 1.381077 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385163D+00
MO Center= 6.1D-01, 3.4D-01, -3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.914798 1 C s 68 -2.792818 3 C s
112 2.632616 4 N dxy 40 2.428800 2 C px
136 -2.293514 6 C s 39 2.122091 2 C s
83 1.988176 3 C dxy 194 1.782072 8 N s
43 -1.652189 2 C s 140 -1.650423 6 C s
Vector 283 Occ=0.000000D+00 E= 5.447995D+00
MO Center= 6.3D-01, 5.1D-01, -3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.128986 4 N s 14 -3.457345 1 C s
233 -3.414919 10 C s 43 2.934451 2 C s
40 2.112772 2 C px 85 -1.904359 3 C dyy
65 1.848956 3 C px 94 1.658601 4 N px
140 1.600369 6 C s 313 1.547282 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506784D+00
MO Center= 8.8D-01, 4.1D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.871963 3 C s 111 2.133627 4 N dxx
140 -2.020813 6 C s 82 -1.940082 3 C dxx
64 -1.813039 3 C s 14 1.558769 1 C s
112 -1.564083 4 N dxy 209 -1.563872 8 N dxy
119 -1.513187 5 H s 39 -1.470151 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548176D+00
MO Center= 9.9D-01, -2.3D-01, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.431448 4 N s 194 3.289378 8 N s
233 3.116657 10 C s 153 -2.737799 6 C dyy
14 2.579533 1 C s 43 -2.493913 2 C s
229 -2.184557 10 C s 64 -2.154308 3 C s
132 -2.029837 6 C s 208 1.992537 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.607948D+00
MO Center= 6.0D-01, -1.2D-01, -3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.027674 4 N s 198 3.815393 8 N s
101 -3.009290 4 N s 215 2.406641 9 H s
194 -2.254419 8 N s 234 -2.132993 10 C px
118 -2.098078 5 H s 54 1.970839 2 C dxy
41 1.852780 2 C py 85 -1.840015 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758416D+00
MO Center= 8.0D-01, -1.6D-02, -5.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515060 6 C dxy 41 3.184671 2 C py
68 -3.021050 3 C s 138 -2.860871 6 C py
234 -2.585947 10 C px 101 2.526203 4 N s
195 -2.310696 8 N px 233 2.206078 10 C s
209 -2.144622 8 N dxy 248 -2.081155 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911555D+00
MO Center= 1.1D+00, 2.7D-01, -6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.776649 4 N s 151 1.790395 6 C dxy
83 1.658240 3 C dxy 119 -1.431635 5 H s
216 1.418085 9 H s 138 -1.393293 6 C py
112 1.336924 4 N dxy 194 -1.339429 8 N s
209 1.336411 8 N dxy 118 -1.247211 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035979D+00
MO Center= 9.1D-01, 1.9D-01, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.051033 8 N dxy 83 2.937257 3 C dxy
248 -2.752985 10 C dxy 112 2.707774 4 N dxy
150 -1.989267 6 C dxx 53 1.874737 2 C dxx
153 1.817796 6 C dyy 313 1.765485 15 H s
56 -1.644537 2 C dyy 165 1.636752 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387951D+00
MO Center= 1.5D-01, -1.2D+00, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.210343 8 N s 248 -2.830685 10 C dxy
39 2.754388 2 C s 40 2.546969 2 C px
150 -2.541428 6 C dxx 97 2.466270 4 N s
250 -2.429920 10 C dyy 231 2.033188 10 C py
260 1.902582 11 O py 68 -1.870863 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454339D+00
MO Center= 1.5D+00, -3.1D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.818071 6 C px 150 2.528793 6 C dxx
97 -2.339552 4 N s 162 2.112953 7 O px
231 1.704845 10 C py 179 -1.588368 7 O dxx
132 1.485545 6 C s 43 1.397777 2 C s
166 1.224191 7 O px 260 1.203105 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820029D+00
MO Center= 1.0D+00, -8.4D-01, -7.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.422187 7 O dyz 272 -1.230472 11 O dxz
183 -0.751359 7 O dyz 278 0.647548 11 O dxz
274 0.538221 11 O dyz 154 0.399099 6 C dyz
249 -0.336964 10 C dxz 280 -0.283879 11 O dyz
197 0.206008 8 N pz 57 0.203359 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838270D+00
MO Center= 8.2D-01, -9.6D-01, -6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.348591 7 O dyz 272 1.259948 11 O dxz
183 -0.731873 7 O dyz 278 -0.683514 11 O dxz
274 -0.643830 11 O dyz 154 0.467292 6 C dyz
249 0.436606 10 C dxz 57 -0.354336 2 C dyz
280 0.345051 11 O dyz 210 0.339321 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899931D+00
MO Center= 1.4D+00, -6.1D-01, -9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.674509 2 C s 68 -1.036524 3 C s
10 -0.995785 1 C s 150 -0.958743 6 C dxx
165 0.837878 7 O s 176 0.796227 7 O dyy
153 0.779006 6 C dyy 235 -0.739815 10 C py
178 -0.731471 7 O dzz 140 -0.717278 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935721D+00
MO Center= 4.5D-01, -1.2D+00, -4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.766352 10 C dxy 10 -1.348363 1 C s
43 1.306733 2 C s 209 1.287380 8 N dxy
14 -1.219076 1 C s 56 1.175488 2 C dyy
150 1.087978 6 C dxx 233 1.075215 10 C s
165 -0.983236 7 O s 153 -0.967585 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048893D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.623073 7 O dxz 181 -1.177949 7 O dxz
274 1.036424 11 O dyz 280 -0.751377 11 O dyz
152 -0.701678 6 C dxz 272 0.557806 11 O dxz
251 -0.461216 10 C dyz 168 0.406522 7 O pz
278 -0.400007 11 O dxz 265 -0.293979 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067320D+00
MO Center= 3.1D-01, -1.3D+00, -3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.499035 11 O dyz 175 -1.166411 7 O dxz
280 -1.106935 11 O dyz 181 0.864727 7 O dxz
251 -0.742472 10 C dyz 272 0.659370 11 O dxz
152 0.608487 6 C dxz 278 -0.490684 11 O dxz
55 0.453830 2 C dxz 265 -0.433505 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319856D+00
MO Center= 1.3D+00, -6.5D-01, -9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.147059 7 O s 151 1.996707 6 C dxy
262 1.793707 11 O s 194 1.612950 8 N s
250 -1.598150 10 C dyy 14 -1.410138 1 C s
174 -1.382684 7 O dxy 180 1.367376 7 O dxy
68 -1.183976 3 C s 271 -1.134692 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329901D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.935026 11 O s 165 2.547786 7 O s
151 -2.326993 6 C dxy 97 1.720186 4 N s
250 -1.618572 10 C dyy 174 1.397843 7 O dxy
180 -1.393232 7 O dxy 166 -1.309782 7 O px
150 -1.282116 6 C dxx 153 -1.283119 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340627D+00
MO Center= -4.8D-01, -1.8D+00, 1.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.845922 11 O s 247 -2.069204 10 C dxx
39 1.911334 2 C s 248 -1.680544 10 C dxy
264 1.581137 11 O py 10 -1.550691 1 C s
43 -1.208983 2 C s 235 1.142871 10 C py
97 1.118578 4 N s 151 1.056681 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378324D+00
MO Center= 1.1D+00, -7.5D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.962126 7 O s 262 -5.723671 11 O s
39 4.783681 2 C s 235 -3.627565 10 C py
137 -2.797791 6 C px 166 -2.634989 7 O px
150 -2.511517 6 C dxx 250 2.246886 10 C dyy
68 -2.086877 3 C s 264 -2.078428 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653170D+00
MO Center= -8.4D-01, 7.6D-01, 6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.075321 3 C s 35 4.996675 2 C s
14 4.650713 1 C s 43 -4.506400 2 C s
64 4.265262 3 C s 39 3.834618 2 C s
237 2.358395 10 C s 52 -2.247773 2 C dzz
47 -2.232785 2 C dxx 50 -2.222018 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824477D+00
MO Center= 8.8D-01, -4.2D-02, -5.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.104612 6 C s 132 4.532020 6 C s
233 -3.592788 10 C s 229 -3.254564 10 C s
68 2.659780 3 C s 150 -2.630495 6 C dxx
144 -2.522879 6 C dxx 149 -2.500143 6 C dzz
147 -2.470969 6 C dyy 155 -2.320195 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826451D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.306549 1 C s 6 6.334234 1 C s
43 -5.020076 2 C s 14 4.954564 1 C s
21 -3.097762 1 C dyy 23 -3.105343 1 C dzz
18 -3.059355 1 C dxx 27 -2.585238 1 C dyy
29 -2.491281 1 C dzz 24 -2.417978 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851176D+00
MO Center= 1.8D-01, -2.0D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.241123 6 C s 233 6.183305 10 C s
229 4.049759 10 C s 43 -3.503359 2 C s
132 3.185186 6 C s 14 2.985256 1 C s
198 -2.514395 8 N s 68 -2.245542 3 C s
244 -2.187669 10 C dyy 241 -2.146833 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970034D+00
MO Center= -9.3D-01, 3.9D-01, 6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.774783 2 C s 68 -6.498181 3 C s
233 -5.812964 10 C s 35 3.804257 2 C s
10 -3.204648 1 C s 64 -3.125079 3 C s
43 -2.580337 2 C s 52 -2.149484 2 C dzz
47 -2.108329 2 C dxx 50 -2.117085 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.287000D+01
MO Center= 8.8D-01, 1.3D+00, -4.0D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.555409 4 N s 93 5.929210 4 N s
110 -3.202576 4 N dzz 111 -3.150121 4 N dxx
105 -3.133161 4 N dxx 108 -3.140707 4 N dyy
114 -3.110092 4 N dyy 116 -2.885849 4 N dzz
194 2.778577 8 N s 233 -2.415120 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289746D+01
MO Center= 9.0D-01, -7.7D-01, -6.2D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.806643 8 N s 190 5.925908 8 N s
207 -3.202398 8 N dzz 202 -3.143663 8 N dxx
211 -3.150831 8 N dyy 205 -3.131142 8 N dyy
208 -3.137208 8 N dxx 213 -2.907196 8 N dzz
68 -2.068789 3 C s 101 1.896752 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784567D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.620752 7 O s 161 7.290231 7 O s
173 -3.230611 7 O dxx 176 -3.215819 7 O dyy
178 -3.228009 7 O dzz 182 -2.816354 7 O dyy
184 -2.781762 7 O dzz 179 -2.677705 7 O dxx
43 2.586537 2 C s 137 -2.267296 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789402D+01
MO Center= -7.9D-01, -2.0D+00, 2.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.205633 11 O s 258 7.177759 11 O s
273 -3.237718 11 O dyy 270 -3.221278 11 O dxx
275 -3.225222 11 O dzz 235 2.900330 10 C py
276 -2.867449 11 O dxx 281 -2.867554 11 O dzz
279 -2.754689 11 O dyy 39 -2.642688 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546978D+01
MO Center= -9.2D-01, 5.5D-01, 6.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.849699 2 C s 14 6.764333 1 C s
68 5.393262 3 C s 39 4.931155 2 C s
35 4.687752 2 C s 136 3.851973 6 C s
64 3.553455 3 C s 237 3.490770 10 C s
233 3.412446 10 C s 31 -3.361185 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563584D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.729133 1 C s 6 5.417064 1 C s
39 -4.954852 2 C s 2 -4.239296 1 C s
136 -3.992192 6 C s 14 3.001011 1 C s
27 -2.835002 1 C dyy 29 -2.640618 1 C dzz
21 -2.602493 1 C dyy 23 -2.615179 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598627D+01
MO Center= -4.7D-01, 1.7D-01, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.074474 10 C s 68 -4.781095 3 C s
229 3.773443 10 C s 43 -3.651327 2 C s
14 3.604602 1 C s 64 -3.518197 3 C s
136 3.177266 6 C s 225 -3.121374 10 C s
60 3.011735 3 C s 198 -2.626389 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600257D+01
MO Center= 6.9D-01, -4.5D-02, -4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.456927 6 C s 233 -4.283418 10 C s
132 3.994861 6 C s 43 -3.906531 2 C s
128 -3.683460 6 C s 150 -2.980969 6 C dxx
153 -2.906028 6 C dyy 155 -2.747062 6 C dzz
229 -2.557755 10 C s 225 2.374400 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638712D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.622751 2 C s 233 -6.606753 10 C s
68 -5.642132 3 C s 136 -4.992034 6 C s
35 3.700130 2 C s 31 -2.857055 2 C s
43 -2.729418 2 C s 64 -2.610596 3 C s
132 -2.539338 6 C s 14 2.259837 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151907D+01
MO Center= 8.9D-01, 5.2D-01, -4.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.166998 4 N s 194 6.987512 8 N s
89 -3.540729 4 N s 93 3.275464 4 N s
136 -3.192792 6 C s 68 -3.127970 3 C s
111 -2.982099 4 N dxx 114 -2.917232 4 N dyy
186 -2.833587 8 N s 233 -2.838900 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198312D+01
MO Center= 8.9D-01, 1.8D-02, -5.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.176456 8 N s 97 -5.227178 4 N s
186 -3.572065 8 N s 190 3.574658 8 N s
93 -3.170701 4 N s 89 2.861760 4 N s
101 2.834107 4 N s 208 -2.842787 8 N dxx
211 -2.796012 8 N dyy 198 -2.750422 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758785D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.789782 7 O s 161 5.005403 7 O s
157 -4.262628 7 O s 43 2.918119 2 C s
156 2.650293 7 O s 182 -2.602532 7 O dyy
184 -2.570543 7 O dzz 137 -2.523594 6 C px
179 -2.504294 7 O dxx 194 -2.382792 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781159D+01
MO Center= -8.2D-01, -2.0D+00, 3.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.475731 11 O s 258 4.915751 11 O s
254 -4.280191 11 O s 235 3.245813 10 C py
39 -3.055638 2 C s 276 -2.680307 11 O dxx
281 -2.674644 11 O dzz 253 2.654282 11 O s
279 -2.594316 11 O dyy 40 -2.348022 2 C px
center of mass
--------------
x = 0.12123191 y = -0.05601813 z = -0.00607882
moments of inertia (a.u.)
------------------
600.665409082575 -150.589825456796 79.783813282065
-150.589825456796 1252.912435988020 3.221523578097
79.783813282065 3.221523578097 1832.124498345045
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.713618 -0.693640 -0.693640 0.673662
1 0 1 0 1.600916 0.908569 0.908569 -0.216221
1 0 0 1 0.060400 -0.024550 -0.024550 0.109500
2 2 0 0 -45.788020 -363.751627 -363.751627 681.715234
2 1 1 0 -4.229367 -36.383602 -36.383602 68.537837
2 1 0 1 0.373831 22.086356 22.086356 -43.798881
2 0 2 0 -36.774850 -179.856206 -179.856206 322.937562
2 0 1 1 0.283556 0.595950 0.595950 -0.908343
2 0 0 2 -39.163229 -23.750811 -23.750811 8.338393
Line search:
step= 0.90 grad=-2.1D-06 hess= 6.0D-07 energy= -454.294912 mode=accept
new step= 0.90 predicted energy= -454.294912
--------
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 -2.70853180 0.22926423 0.18252721
2 C 6.0000 -1.21463717 0.26869972 0.08494133
3 C 6.0000 -0.49525254 1.40611584 0.04864612
4 N 7.0000 0.87918768 1.41888841 -0.03849803
5 H 1.0000 1.38831529 2.28591575 -0.07063495
6 C 6.0000 1.65536332 0.27438913 -0.10404429
7 O 8.0000 2.86564983 0.29682382 -0.18678396
8 N 7.0000 0.90436206 -0.88429561 -0.06372146
9 H 1.0000 1.42544910 -1.74773971 -0.11522318
10 C 6.0000 -0.49159583 -1.00350011 0.02307354
11 O 8.0000 -1.01130168 -2.10338426 0.04137586
12 H 1.0000 -3.12347771 1.23426687 0.24392748
13 H 1.0000 -3.02450912 -0.33317407 1.06157854
14 H 1.0000 -3.14189033 -0.27462606 -0.68215106
15 H 1.0000 -0.95911021 2.38145876 0.08838593
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6128535745
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6736615981 -0.2162213935 0.1095001164
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52437E-06
Largest S eigenvalue : 8.03011E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 8797.0
Time prior to 1st pass: 8797.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949125901 -8.94D+02 1.45D-06 7.23D-08 8878.9
d= 0,ls=0.0,diis 2 -454.2949125644 2.56D-08 3.00D-06 3.15D-07 8960.8
Total DFT energy = -454.294912564446
One electron energy = -1488.515301619616
Coulomb energy = 655.094362789085
Exchange-Corr. energy = -60.486827308403
Nuclear repulsion energy = 439.612853574488
Numeric. integr. density = 65.999948534449
Total iterative time = 163.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911816D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044170 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911532D+01
MO Center= -1.0D+00, -2.1D+00, 4.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047179 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439535D+01
MO Center= 8.8D-01, 1.4D+00, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457122 4 N s
97 0.058605 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438076D+01
MO Center= 9.0D-01, -8.8D-01, -6.4D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457103 8 N s
194 0.066731 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033511D+01
MO Center= 1.7D+00, 2.7D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565323 6 C s 128 0.452881 6 C s
136 0.076049 6 C s 132 0.026753 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030176D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452865 10 C s
233 0.063067 10 C s 229 0.029123 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025858D+01
MO Center= -5.0D-01, 1.4D+00, 4.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452711 3 C s
68 0.056800 3 C s 64 0.032920 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020949D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565163 2 C s 31 0.452627 2 C s
39 0.057160 2 C s 43 -0.051846 2 C s
14 0.047223 1 C s 35 0.033902 2 C s
44 0.025205 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018602D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057041 1 C s 6 0.037568 1 C s
14 0.035337 1 C s 43 -0.035177 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091591D+00
MO Center= 1.6D+00, 9.3D-02, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.332091 7 O s 132 0.246779 6 C s
165 0.220226 7 O s 190 0.196088 8 N s
93 0.186899 4 N s 258 0.129267 11 O s
157 -0.114705 7 O s 136 0.111921 6 C s
128 -0.107345 6 C s 229 0.106098 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059713D+00
MO Center= -2.4D-01, -1.3D+00, 3.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409551 11 O s 262 0.298844 11 O s
229 0.212708 10 C s 161 -0.185285 7 O s
165 -0.147040 7 O s 254 -0.141898 11 O s
233 0.106762 10 C s 225 -0.096569 10 C s
253 -0.092138 11 O s 260 0.091817 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923865D-01
MO Center= 1.0D+00, 7.3D-01, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366520 4 N s 161 -0.280964 7 O s
165 -0.195685 7 O s 64 0.162850 3 C s
97 0.149159 4 N s 89 -0.123339 4 N s
258 -0.122140 11 O s 133 -0.121309 6 C px
190 0.121814 8 N s 129 -0.097706 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403230D-01
MO Center= 7.3D-01, -3.7D-01, -5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420148 8 N s 93 -0.226452 4 N s
194 0.195559 8 N s 258 -0.176214 11 O s
186 -0.143689 8 N s 97 -0.124911 4 N s
262 -0.116370 11 O s 134 -0.095322 6 C py
185 -0.094220 8 N s 230 0.086886 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305763D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335316 2 C s 64 0.227054 3 C s
6 0.195341 1 C s 14 0.139751 1 C s
93 -0.139541 4 N s 39 0.137226 2 C s
43 -0.129355 2 C s 31 -0.127743 2 C s
229 0.105407 10 C s 30 -0.086085 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276154D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309580 1 C s 64 -0.263825 3 C s
132 0.162207 6 C s 94 0.140803 4 N px
10 0.119217 1 C s 2 -0.114253 1 C s
161 -0.101191 7 O s 68 -0.099464 3 C s
36 -0.094562 2 C px 90 0.095006 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914565D-01
MO Center= -3.3D-01, 1.5D-01, 2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209412 10 C s 6 0.202703 1 C s
35 -0.120683 2 C s 95 0.113906 4 N py
64 0.113134 3 C s 190 0.112819 8 N s
191 0.110807 8 N px 215 0.110371 9 H s
231 -0.099152 10 C py 132 -0.094383 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756611D-01
MO Center= 5.9D-01, -6.0D-05, -3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234395 6 C s 229 -0.213862 10 C s
191 0.168402 8 N px 258 0.146845 11 O s
192 0.142524 8 N py 95 -0.134886 4 N py
64 0.129224 3 C s 262 0.127083 11 O s
118 -0.122767 5 H s 187 0.111538 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842831D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218607 4 N px 35 0.198416 2 C s
65 -0.187725 3 C px 90 0.148079 4 N px
6 -0.137258 1 C s 61 -0.131989 3 C px
118 0.123936 5 H s 98 0.101229 4 N px
191 0.099991 8 N px 215 0.099306 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777677D-01
MO Center= -3.3D-02, 1.4D-01, 6.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165643 6 C py 230 0.164897 10 C px
95 -0.163369 4 N py 37 0.159231 2 C py
191 -0.143875 8 N px 130 0.114201 6 C py
91 -0.111927 4 N py 226 0.112085 10 C px
64 0.110116 3 C s 33 0.109375 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337472D-01
MO Center= 4.0D-01, 3.4D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215466 8 N py 215 -0.176179 9 H s
66 0.149079 3 C py 188 0.147759 8 N py
313 0.136577 15 H s 214 -0.129298 9 H s
95 0.125150 4 N py 65 -0.110147 3 C px
312 0.109385 15 H s 118 0.108804 5 H s
Vector 21 Occ=2.000000D+00 E=-4.948455D-01
MO Center= 7.3D-01, 1.2D-01, -4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198417 6 C pz 96 0.173658 4 N pz
193 0.173618 8 N pz 197 0.141888 8 N pz
100 0.140531 4 N pz 131 0.131766 6 C pz
232 0.126349 10 C pz 164 0.123727 7 O pz
92 0.114056 4 N pz 189 0.114047 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854613D-01
MO Center= -9.1D-02, 1.2D-01, 7.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179253 11 O s 262 -0.178918 11 O s
66 0.172044 3 C py 260 0.165644 11 O py
229 0.146749 10 C s 313 0.139506 15 H s
62 0.125984 3 C py 165 -0.125254 7 O s
132 0.120370 6 C s 95 -0.118986 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548767D-01
MO Center= 1.9D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299340 7 O px 165 0.291594 7 O s
161 0.227096 7 O s 158 0.215139 7 O px
133 -0.205679 6 C px 166 0.194976 7 O px
129 -0.140760 6 C px 14 0.137080 1 C s
132 -0.130404 6 C s 43 -0.116851 2 C s
Vector 24 Occ=2.000000D+00 E=-4.413925D-01
MO Center= -1.1D+00, -1.0D+00, 6.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243694 11 O s 260 0.233368 11 O py
231 -0.181083 10 C py 258 -0.173960 11 O s
256 0.167223 11 O py 264 0.150584 11 O py
259 0.146340 11 O px 8 0.130637 1 C py
227 -0.122926 10 C py 255 0.104172 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385793D-01
MO Center= -1.4D+00, -5.4D-02, 7.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218222 1 C pz 5 0.155858 1 C pz
303 -0.152646 14 H s 293 0.146113 13 H s
13 0.137399 1 C pz 135 -0.129626 6 C pz
38 0.118342 2 C pz 164 -0.116643 7 O pz
302 -0.107847 14 H s 232 0.104644 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180093D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249141 1 C px 36 -0.239835 2 C px
3 0.171422 1 C px 32 -0.162674 2 C px
40 -0.139963 2 C px 11 0.138188 1 C px
35 0.108957 2 C s 94 -0.102321 4 N px
230 0.093391 10 C px 43 0.092452 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102349D-01
MO Center= -7.3D-01, -6.1D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212096 11 O pz 232 0.200384 10 C pz
265 0.176522 11 O pz 96 -0.146885 4 N pz
257 0.144544 11 O pz 9 -0.143468 1 C pz
193 0.137948 8 N pz 228 0.134514 10 C pz
236 0.121642 10 C pz 100 -0.118629 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.011700D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245143 1 C py 283 0.217958 12 H s
4 0.176242 1 C py 282 0.154625 12 H s
12 0.151308 1 C py 231 0.131356 10 C py
284 0.121982 12 H s 293 -0.109530 13 H s
37 -0.107894 2 C py 259 -0.105951 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718330D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209152 4 N pz 164 -0.201664 7 O pz
67 0.194496 3 C pz 100 0.180240 4 N pz
168 -0.169195 7 O pz 71 0.138729 3 C pz
92 0.137555 4 N pz 160 -0.137600 7 O pz
63 0.129008 3 C pz 135 -0.118918 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092692D-01
MO Center= 1.9D+00, -3.8D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361933 7 O py 167 0.324625 7 O py
159 0.251421 7 O py 151 0.150389 6 C dxy
190 0.128860 8 N s 259 -0.129243 11 O px
263 -0.115236 11 O px 260 0.104547 11 O py
255 -0.090211 11 O px 264 0.089226 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009350D-01
MO Center= 7.9D-01, -9.2D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304398 8 N pz 197 0.281001 8 N pz
261 -0.239223 11 O pz 164 -0.215727 7 O pz
265 -0.209468 11 O pz 189 0.200977 8 N pz
168 -0.187692 7 O pz 257 -0.163388 11 O pz
160 -0.147548 7 O pz 201 0.075335 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.808511D-01
MO Center= -2.1D-01, -1.4D+00, -1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327669 11 O px 263 0.306080 11 O px
255 0.228266 11 O px 163 0.181646 7 O py
167 0.170377 7 O py 260 -0.154695 11 O py
264 -0.143732 11 O py 191 0.127850 8 N px
159 0.125682 7 O py 256 -0.106997 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558954D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243309 2 C pz 96 -0.226873 4 N pz
100 -0.228001 4 N pz 42 0.208102 2 C pz
71 0.163793 3 C pz 34 0.160378 2 C pz
67 0.160600 3 C pz 164 0.159363 7 O pz
92 -0.150692 4 N pz 168 0.146631 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.691834D-02
MO Center= -5.0D-01, 2.3D-01, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.584636 2 C pz 75 -0.550012 3 C pz
71 -0.408257 3 C pz 236 0.281245 10 C pz
67 -0.264605 3 C pz 42 0.243580 2 C pz
104 0.222829 4 N pz 232 0.208002 10 C pz
17 -0.193797 1 C pz 265 -0.186547 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.471036D-02
MO Center= -7.0D-03, 2.9D+00, 2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.424874 1 C s 315 -2.391783 15 H s
237 1.646448 10 C s 74 1.518331 3 C py
43 -1.394668 2 C s 120 -1.057001 5 H s
44 0.986654 2 C px 72 0.612555 3 C s
239 0.604548 10 C py 73 -0.549101 3 C px
Vector 36 Occ=0.000000D+00 E=-5.713963D-03
MO Center= 8.9D-01, 2.1D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.625435 2 C pz 139 0.534279 6 C pz
135 0.333583 6 C pz 75 -0.324574 3 C pz
240 -0.317783 10 C pz 236 -0.303171 10 C pz
168 -0.251120 7 O pz 131 0.220140 6 C pz
172 -0.214304 7 O pz 42 0.209375 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.209915D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.720182 1 C s 43 -4.962790 2 C s
237 2.686369 10 C s 285 -1.594656 12 H s
305 -1.224867 14 H s 295 -1.212205 13 H s
120 1.160801 5 H s 72 -1.044200 3 C s
239 0.901488 10 C py 44 0.836308 2 C px
Vector 38 Occ=0.000000D+00 E= 4.489978D-03
MO Center= 5.9D-01, -7.3D-01, -5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.844426 2 C s 217 -1.644713 9 H s
315 1.639250 15 H s 101 1.479192 4 N s
14 -1.353844 1 C s 140 -1.356865 6 C s
44 -1.333719 2 C px 237 -1.106044 10 C s
285 1.096713 12 H s 238 0.848484 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561916D-02
MO Center= -3.1D-01, 3.3D-01, -4.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.832641 1 C s 43 -3.708006 2 C s
315 3.259236 15 H s 217 1.983766 9 H s
120 -1.891451 5 H s 72 -1.690612 3 C s
74 -1.613334 3 C py 305 -1.594771 14 H s
295 -1.393052 13 H s 198 1.191235 8 N s
Vector 40 Occ=0.000000D+00 E= 2.831025D-02
MO Center= -1.6D+00, 2.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.970078 13 H s 305 -1.925823 14 H s
75 1.128354 3 C pz 46 -0.984308 2 C pz
240 0.548434 10 C pz 143 0.544664 6 C pz
104 -0.428849 4 N pz 43 0.394332 2 C s
201 -0.334834 8 N pz 17 -0.310037 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.742144D-02
MO Center= -1.2D+00, 7.7D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.067484 1 C s 43 -10.017969 2 C s
237 4.984644 10 C s 44 3.235471 2 C px
315 3.128948 15 H s 285 -3.099046 12 H s
15 2.492254 1 C px 45 2.227871 2 C py
72 -2.052471 3 C s 101 -2.061432 4 N s
Vector 42 Occ=0.000000D+00 E= 4.654712D-02
MO Center= -7.3D-01, 3.6D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.372756 1 C s 285 4.080301 12 H s
43 -3.906611 2 C s 237 3.143884 10 C s
315 -2.432195 15 H s 44 2.314281 2 C px
198 -1.849772 8 N s 15 1.775775 1 C px
295 -1.659338 13 H s 305 -1.446227 14 H s
Vector 43 Occ=0.000000D+00 E= 5.321777D-02
MO Center= -1.2D+00, 1.8D-01, 1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.212462 14 H s 295 3.141360 13 H s
46 1.740943 2 C pz 17 -1.728732 1 C pz
75 -1.308803 3 C pz 240 -1.003120 10 C pz
143 -0.981022 6 C pz 201 0.581357 8 N pz
104 0.401270 4 N pz 71 0.170062 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.808984D-02
MO Center= -4.5D-01, 2.9D-01, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.533475 1 C pz 295 -1.366064 13 H s
75 1.274711 3 C pz 305 1.073192 14 H s
143 -0.946351 6 C pz 240 -0.834675 10 C pz
46 -0.811772 2 C pz 315 -0.593911 15 H s
43 0.498120 2 C s 285 0.446895 12 H s
Vector 45 Occ=0.000000D+00 E= 7.218081D-02
MO Center= 5.2D-01, 2.9D-01, -1.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.749124 15 H s 43 5.373316 2 C s
285 4.123075 12 H s 72 3.150092 3 C s
74 3.110869 3 C py 101 -2.797204 4 N s
141 -2.746763 6 C px 14 -2.400751 1 C s
44 -1.642414 2 C px 198 -1.551924 8 N s
Vector 46 Occ=0.000000D+00 E= 7.381128D-02
MO Center= -6.3D-01, 7.7D-01, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.074938 2 C s 14 -18.229626 1 C s
237 -8.589563 10 C s 44 -8.388499 2 C px
72 6.018122 3 C s 15 -4.905937 1 C px
73 3.170747 3 C px 45 -3.064572 2 C py
101 -3.069811 4 N s 140 2.897031 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233888D-02
MO Center= -1.1D+00, 9.4D-01, 9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.694420 1 C s 43 -15.566088 2 C s
237 8.926277 10 C s 44 7.705906 2 C px
315 -7.628729 15 H s 74 7.169388 3 C py
15 5.498310 1 C px 239 5.221012 10 C py
140 -5.077520 6 C s 45 2.137636 2 C py
Vector 48 Occ=0.000000D+00 E= 9.323151D-02
MO Center= -5.7D-01, 1.8D+00, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.943269 6 C s 315 -4.862813 15 H s
74 4.495118 3 C py 73 -3.023994 3 C px
120 -2.791733 5 H s 101 -2.391889 4 N s
72 2.255678 3 C s 238 -1.924094 10 C px
237 1.839023 10 C s 44 1.667435 2 C px
Vector 49 Occ=0.000000D+00 E= 9.830901D-02
MO Center= -7.8D-01, 2.8D-01, 4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.923925 1 C pz 46 -1.086599 2 C pz
294 -1.020320 13 H s 304 0.990626 14 H s
295 -0.944467 13 H s 305 0.782952 14 H s
236 -0.446736 10 C pz 139 -0.408255 6 C pz
13 0.381887 1 C pz 201 0.381941 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085308D-01
MO Center= 6.8D-02, -4.1D-01, -3.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.844652 8 N s 73 7.002482 3 C px
101 -7.020711 4 N s 43 5.538475 2 C s
14 -5.248137 1 C s 140 -5.228893 6 C s
237 -4.992045 10 C s 120 -4.131300 5 H s
45 4.079246 2 C py 217 3.172914 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127210D-01
MO Center= 7.4D-02, -5.2D-01, -9.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.895606 14 H s 240 2.660704 10 C pz
295 -2.670802 13 H s 143 -1.679450 6 C pz
17 1.651883 1 C pz 46 -1.539316 2 C pz
75 0.890618 3 C pz 14 -0.623296 1 C s
43 0.514751 2 C s 238 0.476992 10 C px
Vector 52 Occ=0.000000D+00 E= 1.141643D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.051997 1 C s 43 -9.374388 2 C s
238 -6.300557 10 C px 285 -4.023992 12 H s
237 3.898596 10 C s 217 3.748290 9 H s
198 3.669446 8 N s 45 3.517358 2 C py
295 -2.676640 13 H s 305 -2.455939 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198301D-01
MO Center= 2.8D-01, 3.4D-01, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.197064 1 C s 140 -7.426687 6 C s
73 6.108611 3 C px 237 4.637178 10 C s
141 4.275904 6 C px 142 -4.243561 6 C py
74 3.399642 3 C py 72 2.822976 3 C s
315 -2.676797 15 H s 266 -2.162161 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223426D-01
MO Center= -1.1D+00, 5.8D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.552923 1 C pz 295 -4.182084 13 H s
305 4.193345 14 H s 43 -1.451874 2 C s
46 -1.443667 2 C pz 143 1.174877 6 C pz
140 1.044196 6 C s 75 -0.888120 3 C pz
304 0.853907 14 H s 294 -0.813852 13 H s
Vector 55 Occ=0.000000D+00 E= 1.266822D-01
MO Center= -3.3D-01, -4.0D-01, 4.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.494308 2 C s 14 -13.810707 1 C s
238 9.513888 10 C px 45 -9.217293 2 C py
44 -7.659788 2 C px 142 5.400397 6 C py
72 4.617274 3 C s 15 -4.323383 1 C px
285 -3.815438 12 H s 237 -3.256700 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335042D-01
MO Center= 1.5D-01, -2.0D-01, -2.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.397762 1 C s 140 -7.637501 6 C s
315 4.420518 15 H s 141 4.347497 6 C px
73 4.322520 3 C px 237 4.112370 10 C s
120 -3.542927 5 H s 238 3.373624 10 C px
16 -3.209380 1 C py 305 -3.002369 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417656D-01
MO Center= 8.7D-02, 8.7D-01, 1.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.867170 2 C s 14 -11.091162 1 C s
315 -8.829773 15 H s 72 8.681869 3 C s
74 5.494489 3 C py 103 -5.347701 4 N py
217 -4.146272 9 H s 68 -3.920750 3 C s
142 -3.654274 6 C py 285 3.469160 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442269D-01
MO Center= -9.9D-01, -4.7D-02, 7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.752512 2 C pz 240 -3.564892 10 C pz
75 -3.227632 3 C pz 17 -2.491248 1 C pz
143 0.718958 6 C pz 44 0.591965 2 C px
42 -0.449956 2 C pz 295 0.374286 13 H s
305 -0.359986 14 H s 269 0.285199 11 O pz
Vector 59 Occ=0.000000D+00 E= 1.533015D-01
MO Center= -1.4D+00, 4.0D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.423090 2 C s 14 11.715810 1 C s
140 7.791710 6 C s 285 -6.685120 12 H s
16 4.796437 1 C py 73 4.633670 3 C px
72 -4.427722 3 C s 315 3.896964 15 H s
101 -3.093220 4 N s 237 2.854542 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616439D-01
MO Center= -9.2D-01, 7.9D-01, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.963999 2 C s 285 -6.980651 12 H s
315 6.568023 15 H s 74 -6.428777 3 C py
14 -5.741270 1 C s 140 -5.478517 6 C s
15 -4.891956 1 C px 142 -4.101074 6 C py
101 3.853414 4 N s 102 3.584748 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728435D-01
MO Center= -7.0D-01, -2.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.543251 2 C s 14 -20.991251 1 C s
44 -11.259928 2 C px 237 -10.246599 10 C s
239 -6.655999 10 C py 15 -5.787837 1 C px
140 5.572668 6 C s 72 5.404751 3 C s
142 -5.356840 6 C py 74 -4.060710 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738471D-01
MO Center= -1.5D+00, 1.2D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.963274 2 C s 305 -5.346558 14 H s
295 4.936911 13 H s 14 -4.893638 1 C s
17 -4.049019 1 C pz 44 -2.939752 2 C px
237 -2.520535 10 C s 104 -2.017012 4 N pz
46 1.995783 2 C pz 240 -1.881342 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810397D-01
MO Center= -5.0D-01, -1.3D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.401384 1 C s 43 -11.444973 2 C s
238 8.711259 10 C px 45 7.238857 2 C py
198 -6.954187 8 N s 15 6.305297 1 C px
16 -5.865664 1 C py 237 5.245324 10 C s
285 5.104092 12 H s 142 -3.665932 6 C py
Vector 64 Occ=0.000000D+00 E= 1.962927D-01
MO Center= -5.2D-01, 4.0D-01, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.557556 2 C s 14 38.992316 1 C s
44 21.586705 2 C px 237 20.156611 10 C s
15 8.719699 1 C px 45 7.085857 2 C py
238 -6.689903 10 C px 72 -6.556594 3 C s
239 6.417882 10 C py 101 -5.010231 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979881D-01
MO Center= 4.7D-01, 4.5D-01, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.526945 4 N s 140 -7.420868 6 C s
198 6.920633 8 N s 14 -5.929461 1 C s
136 -5.192759 6 C s 43 4.743302 2 C s
73 -4.728372 3 C px 74 4.469080 3 C py
315 -4.168055 15 H s 39 3.156115 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999770D-01
MO Center= -1.2D+00, 9.6D-02, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.798740 2 C s 14 4.746910 1 C s
44 2.764612 2 C px 237 2.588826 10 C s
294 -2.275240 13 H s 304 2.198781 14 H s
75 -2.019630 3 C pz 240 1.786795 10 C pz
104 1.612884 4 N pz 201 -1.564762 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055832D-01
MO Center= -1.4D+00, 1.8D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.413082 1 C s 43 -67.312051 2 C s
237 31.708905 10 C s 44 29.085326 2 C px
15 14.810958 1 C px 72 -14.200387 3 C s
45 13.278677 2 C py 140 -11.627837 6 C s
239 5.296408 10 C py 199 5.159260 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117822D-01
MO Center= -2.1D-02, 2.7D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.926490 6 C s 14 14.839751 1 C s
238 11.438175 10 C px 73 9.873682 3 C px
237 7.259086 10 C s 72 6.719285 3 C s
15 6.122050 1 C px 198 -6.084536 8 N s
74 5.947572 3 C py 102 5.658227 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126913D-01
MO Center= 8.7D-01, -1.3D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.051509 8 N pz 46 2.641781 2 C pz
240 -2.420644 10 C pz 104 2.377764 4 N pz
14 -2.095661 1 C s 143 -2.067837 6 C pz
75 -1.858083 3 C pz 43 1.674340 2 C s
295 1.546753 13 H s 305 -1.422191 14 H s
Vector 70 Occ=0.000000D+00 E= 2.345203D-01
MO Center= 3.4D-02, 7.7D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.803760 1 C s 43 -20.350004 2 C s
140 -17.195376 6 C s 73 8.508260 3 C px
44 6.738278 2 C px 45 6.744410 2 C py
15 6.611848 1 C px 72 -6.214592 3 C s
198 6.105293 8 N s 315 5.933011 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409710D-01
MO Center= 1.0D-01, 9.9D-02, 6.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.077444 4 N s 74 5.851835 3 C py
315 -5.278568 15 H s 14 -5.132785 1 C s
73 -4.917107 3 C px 136 -3.985385 6 C s
45 -3.642714 2 C py 238 -2.377464 10 C px
198 2.165082 8 N s 233 -1.830806 10 C s
Vector 72 Occ=0.000000D+00 E= 2.437904D-01
MO Center= -4.9D-01, -1.3D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.612957 1 C s 43 -21.487354 2 C s
73 8.421084 3 C px 44 7.737151 2 C px
45 7.627577 2 C py 237 7.320152 10 C s
140 -6.568060 6 C s 200 -6.436402 8 N py
15 6.350956 1 C px 238 -5.980526 10 C px
Vector 73 Occ=0.000000D+00 E= 2.609985D-01
MO Center= -7.9D-02, 3.7D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.999079 2 C s 14 -12.559315 1 C s
140 -8.702974 6 C s 238 6.780840 10 C px
198 -5.847708 8 N s 237 -5.688700 10 C s
74 -5.370291 3 C py 44 -4.622058 2 C px
285 4.283949 12 H s 72 3.850824 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630640D-01
MO Center= 1.5D+00, -3.8D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.239187 2 C pz 240 -1.986715 10 C pz
172 1.890121 7 O pz 143 -1.838179 6 C pz
17 -1.537496 1 C pz 295 1.302037 13 H s
269 1.236241 11 O pz 305 -1.187532 14 H s
201 1.051652 8 N pz 44 0.829427 2 C px
Vector 75 Occ=0.000000D+00 E= 2.715042D-01
MO Center= 6.9D-01, -2.3D-01, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.650037 2 C s 14 -15.148767 1 C s
44 -12.175114 2 C px 198 9.801359 8 N s
237 -9.456405 10 C s 238 6.925918 10 C px
45 -6.431103 2 C py 101 -6.305737 4 N s
140 -5.614181 6 C s 73 5.099825 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865695D-01
MO Center= 8.6D-01, 7.0D-01, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.238819 4 N s 198 -10.003060 8 N s
238 6.911165 10 C px 74 -6.216123 3 C py
72 -6.071665 3 C s 73 -5.357385 3 C px
315 5.226574 15 H s 43 -4.441684 2 C s
103 3.653959 4 N py 102 -3.623902 4 N px
Vector 77 Occ=0.000000D+00 E= 2.982027D-01
MO Center= 5.0D-01, 8.5D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.986991 8 N s 74 -13.312368 3 C py
315 11.135844 15 H s 14 -9.668536 1 C s
103 8.759471 4 N py 237 -7.863996 10 C s
238 -6.028406 10 C px 45 4.796978 2 C py
119 -4.522500 5 H s 142 4.343016 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031525D-01
MO Center= -4.5D-01, -7.8D-01, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.451930 1 C s 238 8.962999 10 C px
198 -6.565666 8 N s 74 5.742981 3 C py
216 5.373341 9 H s 200 4.972698 8 N py
15 4.681579 1 C px 237 4.683915 10 C s
199 -4.472727 8 N px 239 4.350569 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043335D-01
MO Center= -2.2D-01, -1.3D+00, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.942007 3 C px 140 -9.838342 6 C s
14 9.191026 1 C s 101 -8.356893 4 N s
45 8.039237 2 C py 233 -6.141221 10 C s
239 -6.163722 10 C py 136 -5.692631 6 C s
200 5.400181 8 N py 141 5.306461 6 C px
Vector 80 Occ=0.000000D+00 E= 3.176989D-01
MO Center= 7.0D-02, -7.7D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.540491 2 C px 43 -5.136941 2 C s
101 -4.687301 4 N s 140 -4.042213 6 C s
240 -4.058716 10 C pz 14 3.747262 1 C s
10 -3.584216 1 C s 103 -3.147455 4 N py
119 2.916426 5 H s 15 2.882370 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187883D-01
MO Center= -1.7D-01, -1.7D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.636968 2 C px 43 -8.091963 2 C s
101 -6.460802 4 N s 140 -5.472089 6 C s
14 5.309139 1 C s 10 -4.973675 1 C s
103 -4.750565 4 N py 119 4.386559 5 H s
15 4.008357 1 C px 237 3.648245 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283958D-01
MO Center= 1.5D-01, 1.4D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.319049 1 C s 43 -16.722653 2 C s
237 9.292204 10 C s 142 7.860551 6 C py
199 6.494492 8 N px 72 -5.528609 3 C s
102 -5.241116 4 N px 39 -4.344988 2 C s
10 3.874280 1 C s 103 -3.849713 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412326D-01
MO Center= 1.2D+00, -8.9D-02, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.558005 1 C s 140 -25.909327 6 C s
43 -22.501643 2 C s 44 19.550957 2 C px
237 18.454629 10 C s 141 11.133151 6 C px
15 6.635736 1 C px 45 5.562082 2 C py
39 -4.460452 2 C s 238 4.238715 10 C px
Vector 84 Occ=0.000000D+00 E= 3.574981D-01
MO Center= 3.3D-01, -9.4D-02, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.853891 2 C s 14 -15.123623 1 C s
238 12.153503 10 C px 72 7.960329 3 C s
140 -6.646335 6 C s 102 5.810727 4 N px
44 -5.729815 2 C px 200 5.436843 8 N py
169 -5.336439 7 O s 74 5.210059 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645209D-01
MO Center= -5.0D-01, -4.7D-01, 2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.915742 11 O s 74 7.744243 3 C py
200 -7.140793 8 N py 14 6.769808 1 C s
198 5.644079 8 N s 103 -5.540669 4 N py
45 -5.486551 2 C py 216 -5.362631 9 H s
237 4.988484 10 C s 142 4.914030 6 C py
Vector 86 Occ=0.000000D+00 E= 3.701951D-01
MO Center= 1.5D-01, -3.0D-01, 5.4D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.413995 2 C s 14 -14.915786 1 C s
103 -9.734176 4 N py 44 -9.364405 2 C px
200 -8.306014 8 N py 237 -7.861985 10 C s
45 -6.545684 2 C py 238 6.223248 10 C px
72 5.758962 3 C s 198 -5.354175 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959110D-01
MO Center= 2.5D-01, -2.3D-01, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.180366 2 C s 74 -6.942931 3 C py
169 -5.995515 7 O s 73 5.654638 3 C px
315 5.552424 15 H s 44 -5.373028 2 C px
239 -5.055983 10 C py 266 -4.622596 11 O s
198 3.870880 8 N s 39 -3.713464 2 C s
Vector 88 Occ=0.000000D+00 E= 4.205632D-01
MO Center= 2.4D-01, -4.1D-01, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.721358 2 C s 14 36.382351 1 C s
44 17.271468 2 C px 237 16.387790 10 C s
169 10.509746 7 O s 72 -9.441565 3 C s
15 7.970617 1 C px 140 -7.761758 6 C s
45 6.590313 2 C py 266 -5.830913 11 O s
Vector 89 Occ=0.000000D+00 E= 4.238854D-01
MO Center= -2.0D+00, 4.8D-01, 8.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.171104 2 C s 14 -7.364376 1 C s
44 -3.654866 2 C px 237 -3.319514 10 C s
17 -3.086704 1 C pz 72 2.191596 3 C s
305 -2.080567 14 H s 169 -1.965319 7 O s
295 1.966674 13 H s 294 1.890041 13 H s
Vector 90 Occ=0.000000D+00 E= 4.478286D-01
MO Center= -7.3D-01, 4.4D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.886710 2 C s 14 -9.252748 1 C s
68 -8.812072 3 C s 233 8.789128 10 C s
72 6.581153 3 C s 101 6.450278 4 N s
198 -5.600020 8 N s 39 5.403083 2 C s
44 -5.164500 2 C px 103 -4.858020 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539102D-01
MO Center= -1.1D+00, -1.9D-01, 8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.356577 1 C s 43 -47.376855 2 C s
237 23.400039 10 C s 44 20.439153 2 C px
140 -11.888174 6 C s 15 11.322010 1 C px
45 10.839626 2 C py 39 9.357346 2 C s
72 -7.926007 3 C s 68 -7.263883 3 C s
Vector 92 Occ=0.000000D+00 E= 4.616225D-01
MO Center= 5.9D-01, 2.1D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.066369 3 C s 199 7.712740 8 N px
233 7.194261 10 C s 10 -5.370838 1 C s
102 4.378139 4 N px 73 4.248690 3 C px
266 3.999567 11 O s 119 -3.830548 5 H s
40 -3.659079 2 C px 140 -3.655162 6 C s
Vector 93 Occ=0.000000D+00 E= 4.713034D-01
MO Center= -1.1D+00, 4.4D-01, 5.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.919436 3 C s 17 1.909029 1 C pz
43 -1.476688 2 C s 295 -1.446521 13 H s
305 1.298857 14 H s 136 1.228686 6 C s
14 1.144821 1 C s 198 -1.132872 8 N s
294 -0.992220 13 H s 233 -0.930990 10 C s
Vector 94 Occ=0.000000D+00 E= 4.878357D-01
MO Center= -2.0D+00, 1.0D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.039501 1 C s 43 -12.420871 2 C s
238 -6.785720 10 C px 136 -6.702791 6 C s
266 -5.779236 11 O s 237 5.271228 10 C s
233 4.927810 10 C s 16 4.639380 1 C py
44 4.510024 2 C px 285 -4.373466 12 H s
Vector 95 Occ=0.000000D+00 E= 5.077650D-01
MO Center= -6.7D-01, 2.5D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.561429 2 C s 39 6.196486 2 C s
102 3.874788 4 N px 140 -3.862390 6 C s
238 3.830996 10 C px 73 3.684795 3 C px
69 3.551493 3 C px 101 -3.209025 4 N s
44 -3.093311 2 C px 41 2.960819 2 C py
Vector 96 Occ=0.000000D+00 E= 5.185305D-01
MO Center= -1.7D+00, 1.0D-01, 9.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.223583 2 C pz 43 -2.724773 2 C s
17 -2.368597 1 C pz 13 2.286413 1 C pz
305 -2.085977 14 H s 295 2.020817 13 H s
304 1.768365 14 H s 240 -1.593528 10 C pz
44 1.483838 2 C px 14 1.386349 1 C s
Vector 97 Occ=0.000000D+00 E= 5.237366D-01
MO Center= -9.7D-01, 1.2D+00, 2.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.197212 2 C s 14 -1.834875 1 C s
71 1.765159 3 C pz 304 1.461533 14 H s
294 -1.336822 13 H s 75 -1.142847 3 C pz
44 -0.962308 2 C px 13 0.903252 1 C pz
237 -0.788630 10 C s 67 -0.735664 3 C pz
Vector 98 Occ=0.000000D+00 E= 5.301779D-01
MO Center= -4.6D-01, 1.3D-01, 6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.874205 2 C s 14 -18.494101 1 C s
44 -11.608723 2 C px 136 -9.965247 6 C s
237 -8.940332 10 C s 45 -6.743045 2 C py
200 6.528724 8 N py 101 6.495656 4 N s
140 -6.464391 6 C s 198 6.404003 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362123D-01
MO Center= -5.4D-01, 8.8D-01, 6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.431273 10 C s 73 -9.088690 3 C px
101 8.539782 4 N s 140 7.884896 6 C s
68 -7.456162 3 C s 198 -7.331739 8 N s
136 6.248972 6 C s 314 -4.915280 15 H s
45 -4.700173 2 C py 103 4.654839 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573892D-01
MO Center= -2.2D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.510385 2 C s 10 -19.156129 1 C s
14 -19.079775 1 C s 237 -10.107991 10 C s
44 -8.208424 2 C px 101 -6.169069 4 N s
72 6.087960 3 C s 6 5.968314 1 C s
68 5.094239 3 C s 239 -4.854124 10 C py
Vector 101 Occ=0.000000D+00 E= 5.658961D-01
MO Center= -2.3D-01, -1.2D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.783798 2 C s 14 -11.494231 1 C s
101 -9.933024 4 N s 44 -9.338415 2 C px
198 -8.641082 8 N s 238 7.754680 10 C px
68 6.271438 3 C s 72 6.200166 3 C s
233 5.879085 10 C s 200 5.565802 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734991D-01
MO Center= -8.0D-01, -3.8D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.108261 1 C pz 295 1.992178 13 H s
305 -2.000538 14 H s 294 -1.421613 13 H s
236 1.355541 10 C pz 304 1.247518 14 H s
43 1.200044 2 C s 46 -1.087688 2 C pz
139 -1.044553 6 C pz 17 -0.812437 1 C pz
Vector 103 Occ=0.000000D+00 E= 5.839913D-01
MO Center= -4.7D-01, -6.3D-02, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.440156 1 C pz 43 -1.755605 2 C s
46 -1.655002 2 C pz 139 1.564326 6 C pz
304 1.570920 14 H s 294 -1.341975 13 H s
295 1.313799 13 H s 305 -1.238408 14 H s
14 1.128983 1 C s 240 0.964954 10 C pz
Vector 104 Occ=0.000000D+00 E= 5.916915D-01
MO Center= -1.3D+00, -1.3D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.206765 10 C s 198 -8.017253 8 N s
39 -6.925671 2 C s 12 3.348407 1 C py
136 3.234134 6 C s 238 2.945327 10 C px
229 -2.836047 10 C s 194 -2.652581 8 N s
140 2.257658 6 C s 284 -2.122025 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002210D-01
MO Center= -7.8D-01, 1.7D+00, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.095606 3 C s 74 10.631723 3 C py
101 -8.399086 4 N s 14 7.727501 1 C s
237 7.750748 10 C s 43 -7.203252 2 C s
140 7.236207 6 C s 314 -6.899355 15 H s
315 -6.395614 15 H s 136 5.489478 6 C s
Vector 106 Occ=0.000000D+00 E= 6.112440D-01
MO Center= 2.0D-01, 2.2D-01, -2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.504518 10 C pz 139 1.179334 6 C pz
199 -0.846217 8 N px 102 0.838952 4 N px
42 -0.758775 2 C pz 142 -0.731562 6 C py
104 -0.688039 4 N pz 154 0.656673 6 C dyz
41 0.538064 2 C py 138 -0.539944 6 C py
Vector 107 Occ=0.000000D+00 E= 6.141776D-01
MO Center= -4.9D-01, 1.1D-01, 4.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.787754 6 C s 14 15.500764 1 C s
43 -15.504562 2 C s 39 -9.654762 2 C s
198 -8.183549 8 N s 237 7.885008 10 C s
10 7.219377 1 C s 45 6.291973 2 C py
101 -5.775752 4 N s 44 5.346789 2 C px
Vector 108 Occ=0.000000D+00 E= 6.236059D-01
MO Center= -8.1D-01, 3.2D-01, 2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.008929 2 C pz 42 1.871444 2 C pz
43 1.811025 2 C s 14 -1.604129 1 C s
236 -1.193641 10 C pz 17 0.914586 1 C pz
136 -0.835380 6 C s 237 -0.816538 10 C s
44 -0.801765 2 C px 240 0.793496 10 C pz
Vector 109 Occ=0.000000D+00 E= 6.325609D-01
MO Center= 8.4D-01, 4.8D-01, 3.9D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.509228 2 C s 14 -13.825520 1 C s
136 -8.387261 6 C s 199 -8.390341 8 N px
102 7.685817 4 N px 237 -7.301613 10 C s
142 -7.193108 6 C py 44 -7.116655 2 C px
72 6.901192 3 C s 198 -5.875486 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414191D-01
MO Center= 7.3D-01, 2.5D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.405556 6 C s 39 9.949580 2 C s
10 -9.854736 1 C s 14 -8.322650 1 C s
140 7.682624 6 C s 169 -5.750286 7 O s
132 -5.609211 6 C s 238 -4.085023 10 C px
200 -3.530820 8 N py 304 3.415133 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568396D-01
MO Center= 1.6D-01, 1.2D-01, -1.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.211275 10 C s 43 12.672168 2 C s
68 8.987616 3 C s 101 -7.969584 4 N s
238 7.026474 10 C px 72 4.991686 3 C s
198 -4.493128 8 N s 229 -4.408459 10 C s
44 -4.385298 2 C px 199 4.159376 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692798D-01
MO Center= -6.0D-01, -2.7D-01, 5.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.463010 2 C s 10 9.341201 1 C s
266 -6.398799 11 O s 233 5.921370 10 C s
74 5.823244 3 C py 40 4.717711 2 C px
45 -4.017885 2 C py 68 3.963982 3 C s
234 -3.773045 10 C px 314 -3.632799 15 H s
Vector 113 Occ=0.000000D+00 E= 6.840746D-01
MO Center= -4.9D-01, -9.6D-02, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.398694 10 C s 39 10.843407 2 C s
14 -6.963595 1 C s 200 6.684709 8 N py
44 6.424351 2 C px 103 6.181720 4 N py
119 -5.656692 5 H s 140 -5.007858 6 C s
216 4.917115 9 H s 40 4.849019 2 C px
Vector 114 Occ=0.000000D+00 E= 6.914446D-01
MO Center= 3.8D-01, 8.8D-01, -2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.868200 2 C s 44 1.802143 2 C px
68 -1.743931 3 C s 42 -1.559084 2 C pz
233 -1.551976 10 C s 304 1.473479 14 H s
13 1.266901 1 C pz 14 -1.154895 1 C s
104 1.023170 4 N pz 140 -0.997346 6 C s
Vector 115 Occ=0.000000D+00 E= 6.963336D-01
MO Center= -3.9D-01, 2.9D-01, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.395322 8 N py 216 7.850782 9 H s
68 7.231029 3 C s 103 6.664058 4 N py
238 6.676278 10 C px 119 -6.230715 5 H s
10 -5.680089 1 C s 101 5.575963 4 N s
44 -5.464589 2 C px 233 -5.265584 10 C s
Vector 116 Occ=0.000000D+00 E= 7.109179D-01
MO Center= 3.1D-01, -6.1D-01, -3.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.840971 2 C pz 201 1.717439 8 N pz
240 -1.546297 10 C pz 139 -1.039512 6 C pz
17 -0.982751 1 C pz 13 0.960068 1 C pz
295 0.860401 13 H s 305 -0.794931 14 H s
143 -0.750366 6 C pz 42 -0.672744 2 C pz
Vector 117 Occ=0.000000D+00 E= 7.121846D-01
MO Center= 3.4D-01, -1.1D-01, -1.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.783353 8 N s 39 7.847108 2 C s
140 -6.478353 6 C s 68 -5.619586 3 C s
41 5.433176 2 C py 101 -5.454602 4 N s
97 -4.713254 4 N s 70 4.682593 3 C py
10 -3.934705 1 C s 138 3.823686 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350853D-01
MO Center= 7.7D-01, 2.7D-01, -4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.697254 1 C s 43 -18.289173 2 C s
140 -13.669799 6 C s 237 12.856208 10 C s
44 11.237946 2 C px 198 -6.677723 8 N s
101 6.375454 4 N s 233 6.356965 10 C s
15 5.361992 1 C px 68 5.327218 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511996D-01
MO Center= 8.4D-02, -6.5D-02, 1.6D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.085965 2 C s 68 -12.750500 3 C s
43 12.293222 2 C s 198 -7.489242 8 N s
40 7.396211 2 C px 103 -7.376209 4 N py
97 6.880260 4 N s 235 -6.709140 10 C py
72 5.880263 3 C s 74 5.753148 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710032D-01
MO Center= 3.9D-01, 9.6D-03, -3.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.227696 2 C pz 201 1.130569 8 N pz
240 -1.092874 10 C pz 17 -1.066004 1 C pz
154 0.969911 6 C dyz 236 -0.812111 10 C pz
295 0.811530 13 H s 305 -0.772192 14 H s
251 0.670366 10 C dyz 71 -0.648942 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.777617D-01
MO Center= 3.4D-01, 1.2D+00, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.086502 4 N pz 100 -1.155387 4 N pz
42 1.107514 2 C pz 75 -1.076128 3 C pz
71 -1.030311 3 C pz 143 -0.901622 6 C pz
236 -0.759479 10 C pz 201 0.747416 8 N pz
13 -0.737202 1 C pz 96 0.677422 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918444D-01
MO Center= 4.6D-01, 6.4D-01, 1.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.378080 8 N s 101 14.229612 4 N s
68 -9.840120 3 C s 103 -8.746801 4 N py
97 -8.126412 4 N s 233 5.909733 10 C s
45 -5.820144 2 C py 199 5.397277 8 N px
119 5.333882 5 H s 70 5.217590 3 C py
Vector 123 Occ=0.000000D+00 E= 8.105628D-01
MO Center= 1.2D-01, -2.6D-01, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.101775 1 C s 43 -6.404255 2 C s
10 -3.772995 1 C s 101 -3.312538 4 N s
44 3.287891 2 C px 39 3.084619 2 C s
237 2.965625 10 C s 40 -2.359507 2 C px
97 2.290898 4 N s 233 -2.199829 10 C s
Vector 124 Occ=0.000000D+00 E= 8.122110D-01
MO Center= -1.9D-01, 4.1D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.525158 1 C s 43 -15.432149 2 C s
39 9.499778 2 C s 10 -9.127620 1 C s
44 7.944627 2 C px 237 7.902243 10 C s
101 -7.292774 4 N s 97 6.041241 4 N s
233 -5.866538 10 C s 136 -5.366573 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336425D-01
MO Center= -1.6D+00, 2.2D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.087402 10 C s 198 -0.895640 8 N s
101 0.845102 4 N s 42 -0.760557 2 C pz
84 -0.740853 3 C dxz 249 -0.744207 10 C dxz
97 -0.722175 4 N s 41 0.654965 2 C py
86 -0.610990 3 C dyz 14 0.582346 1 C s
Vector 126 Occ=0.000000D+00 E= 8.407413D-01
MO Center= -2.3D-01, 1.2D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.327965 2 C s 233 -10.772836 10 C s
140 -6.268383 6 C s 14 6.234471 1 C s
10 -4.893320 1 C s 97 4.619069 4 N s
73 4.283264 3 C px 41 -3.854316 2 C py
169 -3.819734 7 O s 200 3.804364 8 N py
Vector 127 Occ=0.000000D+00 E= 8.585632D-01
MO Center= -2.9D-01, 6.0D-01, 1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.839173 1 C s 69 -6.927146 3 C px
39 -6.517182 2 C s 138 5.981467 6 C py
234 5.521432 10 C px 198 5.459272 8 N s
41 -4.984910 2 C py 98 -4.533630 4 N px
40 4.162191 2 C px 43 4.056866 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931213D-01
MO Center= -6.9D-01, 2.5D-01, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.914130 6 C dxz 100 0.884091 4 N pz
14 -0.773185 1 C s 194 -0.696012 8 N s
249 -0.648618 10 C dxz 104 -0.631362 4 N pz
84 -0.613176 3 C dxz 291 -0.533913 12 H pz
43 0.517395 2 C s 10 0.479398 1 C s
Vector 129 Occ=0.000000D+00 E= 9.024763D-01
MO Center= 1.1D-01, -1.1D-01, -6.3D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.876188 8 N s 10 8.546268 1 C s
97 7.845975 4 N s 266 6.022029 11 O s
262 5.605204 11 O s 235 5.554879 10 C py
233 -4.977784 10 C s 39 -4.573356 2 C s
138 -4.445601 6 C py 234 4.223808 10 C px
Vector 130 Occ=0.000000D+00 E= 9.175116D-01
MO Center= -4.0D-01, -9.3D-02, 2.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.288072 8 N s 14 5.928394 1 C s
138 4.504090 6 C py 43 -4.178614 2 C s
237 4.018980 10 C s 97 -3.673469 4 N s
233 -3.633748 10 C s 40 3.504120 2 C px
234 -3.443860 10 C px 199 3.099895 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470209D-01
MO Center= 8.9D-02, -2.7D-01, -6.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.255622 1 C s 43 -12.960022 2 C s
194 12.346937 8 N s 39 -9.774197 2 C s
234 -8.790193 10 C px 136 -7.670294 6 C s
137 7.511296 6 C px 44 6.870629 2 C px
140 -6.904591 6 C s 10 6.683853 1 C s
Vector 132 Occ=0.000000D+00 E= 9.673898D-01
MO Center= -1.2D+00, 5.2D-01, 9.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.925941 2 C pz 71 -1.512101 3 C pz
86 1.303958 3 C dyz 100 1.104477 4 N pz
236 -0.816120 10 C pz 13 -0.811203 1 C pz
197 0.582638 8 N pz 293 0.571463 13 H s
303 -0.573185 14 H s 17 0.537352 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926349D-01
MO Center= -8.7D-02, 2.4D-01, 8.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.006830 8 N pz 71 1.312483 3 C pz
154 1.308607 6 C dyz 100 -1.101783 4 N pz
13 0.933859 1 C pz 249 -0.901342 10 C dxz
28 -0.896294 1 C dyz 68 0.818985 3 C s
321 -0.799237 15 H pz 303 0.744731 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990350D-01
MO Center= -5.9D-01, 7.0D-01, 4.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.906277 3 C s 97 -10.856430 4 N s
40 -9.392875 2 C px 39 -6.621499 2 C s
234 5.669459 10 C px 41 -5.232157 2 C py
43 5.014073 2 C s 70 -4.951119 3 C py
14 -4.151104 1 C s 169 -4.035952 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019248D+00
MO Center= -6.4D-01, 4.0D-01, 4.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.308264 10 C s 10 -8.178401 1 C s
97 -6.872268 4 N s 40 -6.686085 2 C px
136 6.564899 6 C s 69 6.333700 3 C px
41 6.210102 2 C py 68 5.724019 3 C s
235 4.312034 10 C py 102 3.334556 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047164D+00
MO Center= -6.9D-01, 1.1D-01, 4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 1.724553 10 C dyz 42 -1.411633 2 C pz
236 1.121582 10 C pz 28 1.038617 1 C dyz
40 0.937317 2 C px 57 0.845323 2 C dyz
10 0.802729 1 C s 100 0.794195 4 N pz
68 -0.778070 3 C s 84 -0.755837 3 C dxz
Vector 137 Occ=0.000000D+00 E= 1.048543D+00
MO Center= -1.1D+00, -1.3D-01, 9.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.176171 2 C px 10 9.518655 1 C s
233 -8.264204 10 C s 194 6.693545 8 N s
68 -6.140391 3 C s 235 -5.170346 10 C py
39 4.322656 2 C s 70 4.311780 3 C py
43 -3.809769 2 C s 169 3.656228 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066597D+00
MO Center= 2.7D-01, -2.2D-01, -1.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.768545 1 C pz 100 -1.450435 4 N pz
42 -1.199106 2 C pz 197 -1.103108 8 N pz
168 1.015056 7 O pz 265 0.971737 11 O pz
71 0.858915 3 C pz 139 0.841720 6 C pz
172 -0.842932 7 O pz 152 -0.829763 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094594D+00
MO Center= 4.1D-01, 3.6D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.527297 3 C s 40 -6.448290 2 C px
266 6.030485 11 O s 10 -5.746612 1 C s
70 -5.641283 3 C py 39 -5.497265 2 C s
169 -5.224073 7 O s 238 5.084340 10 C px
140 -4.869276 6 C s 235 4.845725 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105575D+00
MO Center= 3.5D-01, -6.1D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.284901 6 C s 39 -5.984854 2 C s
235 4.192607 10 C py 266 3.398860 11 O s
169 -2.987169 7 O s 141 2.622427 6 C px
196 -2.358450 8 N py 140 -2.328129 6 C s
239 2.218829 10 C py 41 2.173597 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109884D+00
MO Center= -8.6D-01, 1.5D-01, 1.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.282111 1 C pz 293 -1.533616 13 H s
303 1.466689 14 H s 100 1.405231 4 N pz
28 -1.329095 1 C dyz 17 -1.064542 1 C pz
265 0.904251 11 O pz 240 0.878369 10 C pz
152 0.834226 6 C dxz 269 -0.804455 11 O pz
Vector 142 Occ=0.000000D+00 E= 1.116864D+00
MO Center= 6.3D-01, 2.5D-01, -5.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.601725 10 C s 39 -8.026883 2 C s
235 4.434522 10 C py 40 -4.210627 2 C px
41 4.065175 2 C py 43 -3.766993 2 C s
262 -3.280646 11 O s 10 -3.239973 1 C s
165 2.783147 7 O s 198 -2.661815 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123295D+00
MO Center= -2.8D-02, 6.1D-01, 8.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.184199 1 C pz 39 -1.187747 2 C s
68 1.139044 3 C s 168 -1.087398 7 O pz
84 1.043347 3 C dxz 100 -0.994529 4 N pz
26 0.988411 1 C dxz 86 -0.936734 3 C dyz
70 -0.902033 3 C py 42 -0.822401 2 C pz
Vector 144 Occ=0.000000D+00 E= 1.135782D+00
MO Center= -1.5D-02, -2.1D-01, 3.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.408331 3 C s 43 6.448396 2 C s
41 -5.705115 2 C py 233 -5.340766 10 C s
39 -5.294909 2 C s 235 -5.089469 10 C py
70 -4.692520 3 C py 136 4.623613 6 C s
14 -4.145062 1 C s 99 4.005344 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140566D+00
MO Center= -2.1D-01, -1.0D+00, -3.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.423100 10 C s 136 9.100290 6 C s
194 -8.336503 8 N s 97 -8.034779 4 N s
266 -5.133500 11 O s 39 -4.788833 2 C s
137 -4.436651 6 C px 196 -3.687348 8 N py
41 3.568224 2 C py 43 3.393364 2 C s
Vector 146 Occ=0.000000D+00 E= 1.172325D+00
MO Center= 1.1D+00, 7.6D-02, -6.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.425520 7 O pz 240 -1.342424 10 C pz
197 1.294695 8 N pz 139 -1.194058 6 C pz
46 1.180003 2 C pz 13 0.987872 1 C pz
172 -0.975910 7 O pz 100 0.954360 4 N pz
143 0.912119 6 C pz 43 0.781287 2 C s
Vector 147 Occ=0.000000D+00 E= 1.180229D+00
MO Center= 1.1D+00, 4.2D-02, -9.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.213618 2 C s 43 5.371725 2 C s
41 5.057247 2 C py 233 -4.444713 10 C s
194 4.378400 8 N s 69 4.203360 3 C px
73 3.658281 3 C px 169 -3.610703 7 O s
142 -3.442226 6 C py 102 3.340502 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189945D+00
MO Center= -6.3D-01, 3.1D-01, 9.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.048851 1 C s 43 -19.408446 2 C s
136 -9.701960 6 C s 237 8.872580 10 C s
39 8.724837 2 C s 44 8.123575 2 C px
10 7.692752 1 C s 97 7.581575 4 N s
165 6.990303 7 O s 233 -6.651812 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190540D+00
MO Center= -1.0D+00, -1.1D+00, 3.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.217889 1 C s 43 -4.079266 2 C s
13 2.491691 1 C pz 237 1.937656 10 C s
44 1.823607 2 C px 233 -1.763280 10 C s
10 1.647800 1 C s 136 -1.648990 6 C s
42 -1.632050 2 C pz 39 1.614934 2 C s
Vector 150 Occ=0.000000D+00 E= 1.216369D+00
MO Center= -1.8D-01, 3.2D-01, 1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.400516 2 C s 14 20.801596 1 C s
136 11.221556 6 C s 237 10.402133 10 C s
44 9.447925 2 C px 97 -8.319425 4 N s
194 -7.236505 8 N s 233 6.865430 10 C s
10 5.843130 1 C s 41 5.339828 2 C py
Vector 151 Occ=0.000000D+00 E= 1.230052D+00
MO Center= -1.2D+00, -3.4D-01, 7.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.765974 2 C s 233 14.175892 10 C s
14 -12.714026 1 C s 10 -9.160589 1 C s
44 -7.200612 2 C px 41 6.896783 2 C py
235 6.909847 10 C py 237 -6.693568 10 C s
40 -5.448243 2 C px 238 5.083307 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234192D+00
MO Center= -9.4D-01, 1.5D-01, 4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -2.400607 10 C s 39 2.374796 2 C s
43 1.698975 2 C s 57 1.633970 2 C dyz
14 -1.463460 1 C s 86 1.340230 3 C dyz
26 -1.298588 1 C dxz 68 -1.175821 3 C s
46 -1.157106 2 C pz 136 -1.111919 6 C s
Vector 153 Occ=0.000000D+00 E= 1.238918D+00
MO Center= -3.9D-01, 7.2D-02, 4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.192993 2 C s 39 19.662175 2 C s
14 -17.307476 1 C s 233 -15.906224 10 C s
136 -13.149975 6 C s 97 9.603608 4 N s
44 -8.983680 2 C px 237 -8.935452 10 C s
68 -6.945483 3 C s 70 6.702328 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256126D+00
MO Center= -7.0D-01, 2.0D-01, 3.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.120424 10 C s 39 9.777615 2 C s
43 -7.162995 2 C s 14 5.940754 1 C s
68 -5.931372 3 C s 41 -5.220894 2 C py
235 -4.470306 10 C py 44 3.965089 2 C px
64 3.442175 3 C s 97 -3.358307 4 N s
Vector 155 Occ=0.000000D+00 E= 1.275944D+00
MO Center= -6.4D-01, 7.1D-01, 7.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.444851 3 C s 39 -12.376810 2 C s
70 -10.587853 3 C py 194 -10.468882 8 N s
40 -9.906178 2 C px 41 -9.532074 2 C py
97 -9.139061 4 N s 101 -9.159872 4 N s
234 6.448352 10 C px 98 6.282748 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281269D+00
MO Center= -6.6D-01, -1.3D-01, 5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.227429 2 C s 43 6.619526 2 C s
136 -6.592530 6 C s 262 -6.187915 11 O s
233 6.026281 10 C s 69 5.830465 3 C px
97 -5.745368 4 N s 98 5.710120 4 N px
140 -5.711321 6 C s 238 5.675791 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303208D+00
MO Center= -1.0D+00, -5.3D-02, 6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.163292 1 C pz 55 1.610595 2 C dxz
57 -1.303891 2 C dyz 304 1.161793 14 H s
294 -1.046322 13 H s 97 0.875225 4 N s
234 -0.858628 10 C px 194 0.819659 8 N s
210 0.806875 8 N dxz 251 -0.808111 10 C dyz
Vector 158 Occ=0.000000D+00 E= 1.313679D+00
MO Center= -7.2D-01, -2.2D-01, 5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.874815 2 C s 136 -10.290423 6 C s
233 9.390199 10 C s 194 7.336293 8 N s
68 -5.531037 3 C s 196 5.095278 8 N py
235 -4.927422 10 C py 262 -4.497154 11 O s
43 4.017177 2 C s 70 3.777948 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340858D+00
MO Center= -5.7D-01, 3.9D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.550904 10 C s 43 10.968259 2 C s
68 -8.338010 3 C s 41 7.341824 2 C py
136 -5.928075 6 C s 165 5.448294 7 O s
14 -5.223281 1 C s 103 -4.671291 4 N py
44 -4.339904 2 C px 69 4.333292 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351858D+00
MO Center= 1.1D-01, 1.4D-01, -1.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.100487 2 C s 138 -5.498143 6 C py
69 4.871086 3 C px 41 4.727766 2 C py
99 -4.688096 4 N py 137 4.380555 6 C px
199 -4.347224 8 N px 98 4.201776 4 N px
233 -4.171704 10 C s 10 -3.826160 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373490D+00
MO Center= -2.6D-01, -5.0D-02, 1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.287601 1 C dyz 39 1.290919 2 C s
212 -1.237424 8 N dyz 26 -1.230586 1 C dxz
46 -1.019511 2 C pz 17 0.952363 1 C pz
210 -0.874359 8 N dxz 291 -0.808178 12 H pz
293 0.811039 13 H s 305 0.735713 14 H s
Vector 162 Occ=0.000000D+00 E= 1.379898D+00
MO Center= -2.9D-01, 5.7D-01, 2.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.691210 6 C s 43 -9.127788 2 C s
262 7.869445 11 O s 233 6.840169 10 C s
235 6.712403 10 C py 68 -5.097965 3 C s
14 4.910067 1 C s 165 -4.584367 7 O s
40 -4.206132 2 C px 39 3.886314 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397268D+00
MO Center= 4.1D-01, 9.6D-01, -8.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.243645 3 C s 233 -9.088311 10 C s
119 -6.147527 5 H s 102 5.541161 4 N px
195 -5.379889 8 N px 234 -4.100627 10 C px
199 -3.705416 8 N px 103 3.362560 4 N py
64 -3.343696 3 C s 98 3.336865 4 N px
Vector 164 Occ=0.000000D+00 E= 1.412434D+00
MO Center= -3.1D-01, -3.4D-01, 4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.728589 6 C s 68 -7.509964 3 C s
39 7.458722 2 C s 43 -6.152658 2 C s
137 -5.359614 6 C px 262 -5.112488 11 O s
235 -4.825673 10 C py 216 -4.676619 9 H s
69 -3.964430 3 C px 165 3.946046 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426186D+00
MO Center= -1.8D+00, -7.6D-02, 7.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.559304 1 C pz 28 -2.565762 1 C dyz
293 -2.540089 13 H s 303 2.547497 14 H s
304 1.798999 14 H s 9 1.731128 1 C pz
294 -1.600746 13 H s 301 1.432694 13 H pz
311 1.390890 14 H pz 305 -1.053621 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446847D+00
MO Center= -5.5D-01, -9.5D-03, 3.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.205749 2 C s 233 4.633911 10 C s
216 -4.599775 9 H s 14 -4.132260 1 C s
45 -3.803455 2 C py 198 3.679420 8 N s
195 3.481314 8 N px 68 3.444305 3 C s
136 -3.315185 6 C s 39 -3.208095 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455096D+00
MO Center= -2.9D-01, 2.4D-01, 3.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.093851 2 C px 136 11.402844 6 C s
39 9.212055 2 C s 97 8.947607 4 N s
68 -7.497654 3 C s 235 -7.461723 10 C py
70 7.261873 3 C py 194 6.355660 8 N s
266 -6.101725 11 O s 233 5.977099 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468633D+00
MO Center= -7.5D-01, 7.7D-03, 4.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.976495 3 C s 136 8.873962 6 C s
101 -8.034619 4 N s 39 -6.626617 2 C s
10 5.466425 1 C s 97 -5.260203 4 N s
233 4.867650 10 C s 195 -3.876494 8 N px
41 -3.842918 2 C py 64 -3.674079 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480735D+00
MO Center= -2.7D-01, 3.1D-01, 2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.991061 2 C dyz 26 1.882646 1 C dxz
28 -1.823725 1 C dyz 84 1.665972 3 C dxz
86 1.439617 3 C dyz 55 1.387302 2 C dxz
113 1.217616 4 N dxz 43 -1.114520 2 C s
14 1.107645 1 C s 10 1.007674 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486334D+00
MO Center= -7.0D-01, 8.5D-01, 2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.995913 1 C s 43 -7.781487 2 C s
10 7.249506 1 C s 39 6.391281 2 C s
136 -6.392919 6 C s 74 6.013858 3 C py
103 -5.724653 4 N py 68 -5.405162 3 C s
70 5.091936 3 C py 119 4.891905 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492529D+00
MO Center= -1.8D-01, 2.4D-02, 5.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.152947 1 C dyz 303 -2.074618 14 H s
293 1.892061 13 H s 10 -1.679278 1 C s
13 -1.563188 1 C pz 26 1.434215 1 C dxz
68 -1.272404 3 C s 210 -1.268664 8 N dxz
39 1.191760 2 C s 57 -1.154951 2 C dyz
Vector 172 Occ=0.000000D+00 E= 1.511040D+00
MO Center= -1.2D+00, 2.2D-01, 7.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.664604 2 C s 68 -13.885259 3 C s
233 -13.931969 10 C s 10 -12.798465 1 C s
195 -5.786129 8 N px 40 5.226619 2 C px
198 4.722444 8 N s 6 4.410175 1 C s
29 4.141063 1 C dzz 70 4.023840 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519439D+00
MO Center= 2.0D-01, 2.3D-01, 5.0D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.320635 8 N s 233 -3.071711 10 C s
194 2.904637 8 N s 39 -2.368050 2 C s
26 -2.164413 1 C dxz 97 -2.126123 4 N s
136 -1.947769 6 C s 234 -1.762876 10 C px
303 1.747223 14 H s 101 -1.729916 4 N s
Vector 174 Occ=0.000000D+00 E= 1.523346D+00
MO Center= 1.3D-01, -2.8D-01, -3.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.525910 2 C s 68 -11.557943 3 C s
198 -10.818460 8 N s 97 8.612311 4 N s
101 7.588311 4 N s 194 -6.532235 8 N s
40 6.278454 2 C px 138 -5.806172 6 C py
70 5.284876 3 C py 14 4.672382 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533547D+00
MO Center= 6.3D-01, 3.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.750777 6 C s 137 -12.247853 6 C px
165 11.110836 7 O s 97 -9.786722 4 N s
101 -8.399422 4 N s 194 -8.437264 8 N s
68 7.373239 3 C s 195 6.649001 8 N px
99 6.421747 4 N py 132 -5.781893 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565681D+00
MO Center= -1.8D-01, 4.1D-01, 1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.392278 4 N px 41 8.227428 2 C py
233 8.083527 10 C s 69 7.871980 3 C px
235 6.027600 10 C py 138 -5.468144 6 C py
14 -4.694192 1 C s 140 4.331110 6 C s
40 -3.919174 2 C px 99 -3.843970 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591679D+00
MO Center= -1.1D+00, 6.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.266842 8 N s 98 -6.107314 4 N px
234 -6.016054 10 C px 41 5.413173 2 C py
40 4.449924 2 C px 140 -4.431081 6 C s
195 -4.141268 8 N px 165 -3.979684 7 O s
64 -3.822560 3 C s 262 -3.840312 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619254D+00
MO Center= -8.6D-01, 3.3D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.767049 10 C s 10 -4.098913 1 C s
14 3.915162 1 C s 40 -3.637738 2 C px
235 3.410444 10 C py 39 -2.834295 2 C s
262 2.821249 11 O s 6 2.663243 1 C s
68 2.640990 3 C s 27 2.594099 1 C dyy
Vector 179 Occ=0.000000D+00 E= 1.619570D+00
MO Center= -7.2D-01, 3.2D-01, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.602819 10 C s 39 -5.694936 2 C s
40 -4.754450 2 C px 235 4.777145 10 C py
68 4.450796 3 C s 262 3.908497 11 O s
10 -3.625635 1 C s 14 3.327646 1 C s
229 -2.357493 10 C s 119 2.198362 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637532D+00
MO Center= -1.1D+00, -2.6D-01, 5.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.785108 2 C s 233 -16.669305 10 C s
68 -15.877634 3 C s 235 -13.147071 10 C py
40 12.802213 2 C px 262 -11.781484 11 O s
194 10.810783 8 N s 198 8.123771 8 N s
234 -7.442942 10 C px 196 6.627721 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675903D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.373608 1 C s 43 -12.418912 2 C s
237 7.520893 10 C s 99 6.510348 4 N py
140 -6.081088 6 C s 137 -5.916892 6 C px
44 4.845340 2 C px 196 -4.068457 8 N py
136 4.027027 6 C s 6 3.728667 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739072D+00
MO Center= 1.1D+00, 3.6D-01, -7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.327546 6 C s 194 -7.215467 8 N s
137 -6.769508 6 C px 97 -6.483831 4 N s
68 6.052880 3 C s 99 5.565514 4 N py
140 4.943549 6 C s 196 -4.564264 8 N py
198 -4.204839 8 N s 14 -4.126299 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775504D+00
MO Center= 5.1D-01, -7.4D-01, -3.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.332377 10 C dxz 154 -1.291853 6 C dyz
39 1.282827 2 C s 278 -1.177082 11 O dxz
183 1.104945 7 O dyz 57 -1.064312 2 C dyz
251 -0.853222 10 C dyz 197 -0.843011 8 N pz
10 -0.730049 1 C s 115 -0.701202 4 N dyz
Vector 184 Occ=0.000000D+00 E= 1.782405D+00
MO Center= -3.7D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.295619 1 C s 233 -5.737075 10 C s
39 -4.820959 2 C s 195 -4.763485 8 N px
137 4.468255 6 C px 41 -4.132728 2 C py
196 3.733606 8 N py 215 3.637735 9 H s
136 -3.607273 6 C s 194 3.395792 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786660D+00
MO Center= 2.2D-01, -1.1D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.584362 2 C s 233 -7.836074 10 C s
196 6.473225 8 N py 235 -5.766185 10 C py
98 4.863556 4 N px 64 4.242627 3 C s
215 4.212202 9 H s 85 3.691768 3 C dyy
216 3.610272 9 H s 10 -3.556648 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835195D+00
MO Center= 3.4D-01, -1.2D-01, -2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.669002 10 C px 41 -5.889833 2 C py
195 5.887707 8 N px 138 5.779021 6 C py
14 -5.646962 1 C s 43 5.650970 2 C s
196 4.737639 8 N py 233 -3.982719 10 C s
235 -3.898518 10 C py 69 -3.794303 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851029D+00
MO Center= 3.9D-01, -3.5D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.286507 8 N s 97 -5.619658 4 N s
43 -4.028819 2 C s 14 3.401662 1 C s
233 -3.061855 10 C s 41 -2.512973 2 C py
216 -2.368864 9 H s 200 -2.198984 8 N py
190 -2.104538 8 N s 213 -2.063693 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928024D+00
MO Center= -6.9D-01, 7.1D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.743416 1 C s 194 6.722127 8 N s
97 -4.874252 4 N s 41 4.730761 2 C py
14 4.541018 1 C s 56 3.872186 2 C dyy
82 -3.740583 3 C dxx 69 3.604452 3 C px
43 -3.292060 2 C s 6 -3.116303 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985549D+00
MO Center= 7.8D-01, -2.5D-01, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.150581 6 C dyz 249 1.928482 10 C dxz
57 -1.741203 2 C dyz 210 1.681268 8 N dxz
113 -1.416086 4 N dxz 84 -1.326881 3 C dxz
183 -1.087670 7 O dyz 212 0.882812 8 N dyz
86 -0.702229 3 C dyz 278 -0.705605 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011036D+00
MO Center= 8.0D-01, 6.0D-01, -4.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.173490 4 N s 194 9.702770 8 N s
68 -7.794016 3 C s 233 -7.219538 10 C s
39 7.179066 2 C s 136 -5.415465 6 C s
14 4.847344 1 C s 137 4.712356 6 C px
101 -4.224027 4 N s 93 -3.999449 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038985D+00
MO Center= 3.1D-01, 4.1D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.152293 8 N s 14 9.496625 1 C s
43 -8.878015 2 C s 97 -6.354049 4 N s
198 -4.877110 8 N s 237 4.578557 10 C s
85 3.298790 3 C dyy 44 3.266268 2 C px
41 -3.054629 2 C py 138 2.858497 6 C py
Vector 192 Occ=0.000000D+00 E= 2.068944D+00
MO Center= 1.2D-01, -6.7D-02, -3.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.116235 8 N s 97 16.294697 4 N s
68 -13.872185 3 C s 136 -9.980355 6 C s
40 9.872771 2 C px 39 9.796435 2 C s
137 7.362929 6 C px 233 -6.631862 10 C s
70 6.406705 3 C py 235 -6.045879 10 C py
Vector 193 Occ=0.000000D+00 E= 2.087123D+00
MO Center= 1.6D+00, -6.0D-02, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.873585 8 N s 152 2.404171 6 C dxz
97 2.173620 4 N s 68 -1.943794 3 C s
181 1.935527 7 O dxz 136 -1.386171 6 C s
39 1.362350 2 C s 40 1.357177 2 C px
168 -1.177184 7 O pz 251 1.022508 10 C dyz
Vector 194 Occ=0.000000D+00 E= 2.125945D+00
MO Center= -2.3D-01, -1.1D+00, 9.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.601843 10 C dyz 280 1.775703 11 O dyz
194 -1.674509 8 N s 55 -1.562157 2 C dxz
97 -1.450662 4 N s 152 -1.394499 6 C dxz
26 -1.350560 1 C dxz 68 1.341076 3 C s
265 1.235775 11 O pz 212 -1.131910 8 N dyz
Vector 195 Occ=0.000000D+00 E= 2.133330D+00
MO Center= 1.8D-01, 8.6D-01, 1.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.069572 4 N s 198 -6.663522 8 N s
97 -6.127536 4 N s 233 6.024125 10 C s
68 -5.974739 3 C s 83 -5.421438 3 C dxy
313 -4.601536 15 H s 118 3.717904 5 H s
112 -3.682939 4 N dxy 85 3.286044 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285772D+00
MO Center= 9.3D-01, 1.2D-01, -5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.705307 2 C s 118 5.430268 5 H s
136 -5.373600 6 C s 215 5.301187 9 H s
137 4.270462 6 C px 14 -4.094567 1 C s
194 4.073460 8 N s 211 -3.996355 8 N dyy
101 3.943177 4 N s 150 3.820597 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328176D+00
MO Center= -4.8D-02, -5.6D-01, -1.3D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.355442 9 H s 248 6.008993 10 C dxy
209 4.183264 8 N dxy 137 4.064440 6 C px
53 -3.700123 2 C dxx 165 -3.631924 7 O s
195 -3.560701 8 N px 56 3.213675 2 C dyy
198 2.759186 8 N s 196 2.615665 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355241D+00
MO Center= 6.2D-01, -1.1D-02, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.770347 8 N s 233 -5.111243 10 C s
118 -4.750866 5 H s 190 -4.407929 8 N s
208 -3.879351 8 N dxx 313 3.697724 15 H s
211 -3.565985 8 N dyy 40 3.217817 2 C px
83 3.092325 3 C dxy 215 3.048198 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408097D+00
MO Center= 4.8D-01, 3.7D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.042161 3 C s 118 3.835519 5 H s
111 -3.671178 4 N dxx 85 3.516747 3 C dyy
68 -3.366266 3 C s 39 3.118918 2 C s
93 -2.924049 4 N s 153 2.930387 6 C dyy
114 -2.858037 4 N dyy 53 -2.777759 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552418D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.339366 13 H s 303 -2.301820 14 H s
13 -1.484795 1 C pz 17 1.204813 1 C pz
292 -0.941942 13 H s 302 0.932621 14 H s
305 0.921892 14 H s 295 -0.910789 13 H s
9 -0.694450 1 C pz 67 0.613655 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598074D+00
MO Center= 5.3D-01, -5.7D-01, -4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.941898 2 C s 165 5.739749 7 O s
43 -4.920011 2 C s 14 4.641301 1 C s
262 -3.880908 11 O s 68 -3.273605 3 C s
250 3.143776 10 C dyy 166 -2.994191 7 O px
194 2.955166 8 N s 151 2.932781 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615040D+00
MO Center= 2.9D-01, -7.7D-01, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.393391 11 O s 264 3.739038 11 O py
235 3.563095 10 C py 151 -3.142279 6 C dxy
43 -2.591552 2 C s 248 -2.525333 10 C dxy
247 -2.469518 10 C dxx 229 -2.401628 10 C s
101 2.251633 4 N s 233 -2.211195 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638597D+00
MO Center= 6.9D-01, -4.5D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.318145 11 O s 165 -6.274115 7 O s
235 6.045107 10 C py 194 -4.147197 8 N s
137 3.893443 6 C px 40 -3.506941 2 C px
264 3.363153 11 O py 39 -3.331598 2 C s
43 -3.248036 2 C s 151 2.997063 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715424D+00
MO Center= 1.2D+00, -3.9D-01, -7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.603447 7 O s 14 -7.685855 1 C s
43 6.183293 2 C s 262 5.027526 11 O s
166 -4.619365 7 O px 132 -4.526228 6 C s
137 -4.504824 6 C px 194 -4.120620 8 N s
237 -3.596826 10 C s 44 -3.539774 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733461D+00
MO Center= -2.4D-01, 1.0D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.206850 2 C pz 38 1.025629 2 C pz
26 -0.904855 1 C dxz 165 -0.885192 7 O s
135 0.864182 6 C pz 293 -0.831625 13 H s
232 0.810120 10 C pz 34 -0.791755 2 C pz
303 0.777946 14 H s 240 -0.696338 10 C pz
Vector 206 Occ=0.000000D+00 E= 2.778843D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.606607 11 O s 194 4.459332 8 N s
283 -4.302753 12 H s 39 -3.650814 2 C s
165 -3.440808 7 O s 97 3.323378 4 N s
12 2.816763 1 C py 137 2.794996 6 C px
233 -2.733994 10 C s 238 2.664392 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832497D+00
MO Center= 1.9D-01, 7.3D-01, -1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283212 6 C pz 293 -1.232843 13 H s
303 1.193041 14 H s 67 1.171640 3 C pz
13 0.936448 1 C pz 131 0.843362 6 C pz
63 -0.827641 3 C pz 139 0.609862 6 C pz
181 -0.564258 7 O dxz 113 0.525875 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909767D+00
MO Center= -5.1D-01, -5.5D-01, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593007 10 C pz 303 -1.311565 14 H s
293 1.279102 13 H s 13 -1.155521 1 C pz
228 -1.036133 10 C pz 236 -0.817937 10 C pz
135 -0.790520 6 C pz 42 0.678994 2 C pz
57 0.622173 2 C dyz 280 -0.592698 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948126D+00
MO Center= -4.3D-01, 5.2D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.441612 2 C pz 86 0.958061 3 C dyz
34 -0.936297 2 C pz 67 -0.882690 3 C pz
135 -0.821611 6 C pz 63 0.589417 3 C pz
139 0.579937 6 C pz 251 -0.576265 10 C dyz
42 -0.531280 2 C pz 131 0.526457 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965483D+00
MO Center= -7.5D-01, 6.1D-01, 5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.534402 1 C s 43 -4.564972 2 C s
313 -3.805415 15 H s 140 -3.547315 6 C s
97 3.127719 4 N s 70 2.870042 3 C py
165 -2.869683 7 O s 198 -2.877122 8 N s
266 2.846715 11 O s 136 -2.789886 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033011D+00
MO Center= 3.1D-01, 5.1D-02, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.899086 8 N s 215 3.735478 9 H s
118 -3.527834 5 H s 196 3.112663 8 N py
68 -2.890389 3 C s 99 2.461115 4 N py
266 -2.453185 11 O s 97 2.327937 4 N s
101 -2.316489 4 N s 283 -2.235323 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074093D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.158068 2 C s 68 -8.878513 3 C s
70 5.390605 3 C py 40 5.171359 2 C px
101 4.735711 4 N s 262 -4.648694 11 O s
97 4.606181 4 N s 99 -4.387204 4 N py
14 -4.328593 1 C s 233 -4.178067 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108694D+00
MO Center= -6.6D-01, -2.6D-01, 3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.337699 12 H s 198 3.034104 8 N s
215 2.995517 9 H s 196 2.949737 8 N py
6 -2.862375 1 C s 10 -2.791732 1 C s
165 2.740857 7 O s 303 2.534210 14 H s
293 2.425413 13 H s 68 2.159397 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131399D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.580370 13 H s 303 -1.368438 14 H s
13 -1.013982 1 C pz 28 1.004357 1 C dyz
80 0.739190 3 C dyz 243 -0.726680 10 C dxz
22 -0.722558 1 C dyz 9 -0.573192 1 C pz
51 -0.552070 2 C dyz 38 0.468766 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.171088D+00
MO Center= -1.3D+00, 3.9D-01, 8.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.445973 13 H s 26 1.421334 1 C dxz
303 -1.230983 14 H s 13 -1.047812 1 C pz
20 -0.891748 1 C dxz 28 0.866849 1 C dyz
80 -0.836423 3 C dyz 9 -0.695607 1 C pz
17 0.611922 1 C pz 49 0.589276 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194621D+00
MO Center= 2.4D-01, 1.6D-01, -1.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.653013 7 O s 68 5.053352 3 C s
97 -4.031552 4 N s 233 3.881032 10 C s
101 -2.886095 4 N s 64 -2.737385 3 C s
40 -2.696984 2 C px 14 2.625976 1 C s
99 2.505077 4 N py 82 -2.416910 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199068D+00
MO Center= -1.3D+00, 2.9D-01, 8.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.650757 1 C s 68 2.419699 3 C s
64 -2.303771 3 C s 10 2.010747 1 C s
165 -1.989152 7 O s 43 -1.882112 2 C s
85 -1.883865 3 C dyy 262 1.856876 11 O s
233 1.750021 10 C s 6 -1.661363 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229639D+00
MO Center= -3.0D-01, 2.7D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.006414 6 C dyz 165 -1.005015 7 O s
78 -0.837323 3 C dxz 28 0.715264 1 C dyz
43 -0.676760 2 C s 26 0.667515 1 C dxz
68 0.663533 3 C s 245 -0.656189 10 C dyz
20 -0.617813 1 C dxz 146 0.554983 6 C dxz
Vector 219 Occ=0.000000D+00 E= 3.237965D+00
MO Center= 1.1D+00, 2.8D-01, -6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.851663 7 O s 43 4.686820 2 C s
137 -3.965404 6 C px 68 -3.518411 3 C s
194 -3.267043 8 N s 39 2.732602 2 C s
140 -2.606401 6 C s 238 2.547439 10 C px
179 -2.278242 7 O dxx 182 -2.166484 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254935D+00
MO Center= -8.3D-01, -1.7D-01, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.088211 11 O s 43 -3.651258 2 C s
14 3.352508 1 C s 68 2.834751 3 C s
136 2.634514 6 C s 194 -2.520282 8 N s
235 2.505483 10 C py 196 -2.287539 8 N py
266 -2.090032 11 O s 41 -2.024019 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290549D+00
MO Center= 8.4D-01, 3.2D-01, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.467329 6 C dyz 154 -1.248649 6 C dyz
51 -0.597860 2 C dyz 146 -0.590938 6 C dxz
78 0.502720 3 C dxz 84 -0.498583 3 C dxz
165 -0.414564 7 O s 245 0.406955 10 C dyz
100 0.398734 4 N pz 96 0.381846 4 N pz
Vector 222 Occ=0.000000D+00 E= 3.311796D+00
MO Center= -3.4D-01, 4.1D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.937092 11 O s 68 -4.128438 3 C s
43 3.875905 2 C s 14 -3.355618 1 C s
101 3.017568 4 N s 40 2.508470 2 C px
233 -2.424992 10 C s 10 2.174627 1 C s
266 -2.014223 11 O s 70 1.849024 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324892D+00
MO Center= -4.5D-01, 7.9D-01, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.507039 2 C s 313 -3.520907 15 H s
136 -3.372708 6 C s 97 3.291072 4 N s
85 2.543839 3 C dyy 233 -2.531300 10 C s
53 -2.477927 2 C dxx 165 2.198451 7 O s
10 -2.176315 1 C s 35 -2.164981 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340801D+00
MO Center= -1.4D+00, -3.1D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.716884 11 O s 40 -7.015134 2 C px
39 -5.517592 2 C s 235 5.441042 10 C py
10 -5.315318 1 C s 165 -3.947587 7 O s
14 -2.784393 1 C s 293 2.442301 13 H s
303 2.366188 14 H s 194 -2.267847 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364163D+00
MO Center= 6.7D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.538248 6 C dxz 152 -1.045309 6 C dxz
78 0.871809 3 C dxz 9 -0.439959 1 C pz
49 0.437746 2 C dxz 84 -0.428377 3 C dxz
57 0.416461 2 C dyz 243 0.409629 10 C dxz
303 -0.370600 14 H s 51 -0.342633 2 C dyz
Vector 226 Occ=0.000000D+00 E= 3.375535D+00
MO Center= -6.1D-01, -2.9D-01, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.604774 10 C dyz 251 -1.060924 10 C dyz
84 0.774312 3 C dxz 78 -0.736377 3 C dxz
26 0.476936 1 C dxz 28 -0.400342 1 C dyz
39 -0.385639 2 C s 146 0.376131 6 C dxz
80 0.373588 3 C dyz 46 -0.370484 2 C pz
Vector 227 Occ=0.000000D+00 E= 3.404193D+00
MO Center= -3.7D-01, -2.6D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.676496 10 C dxz 243 1.566217 10 C dxz
80 0.911650 3 C dyz 42 -0.865910 2 C pz
154 0.645134 6 C dyz 68 -0.582964 3 C s
86 -0.562126 3 C dyz 197 0.563194 8 N pz
46 0.469232 2 C pz 148 -0.462107 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430621D+00
MO Center= -9.7D-01, 5.6D-01, 7.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.654027 4 N px 39 3.781352 2 C s
69 3.522251 3 C px 97 -3.176300 4 N s
234 -2.387925 10 C px 138 -2.338837 6 C py
195 -2.276192 8 N px 313 -1.799362 15 H s
64 1.715833 3 C s 41 1.694157 2 C py
Vector 229 Occ=0.000000D+00 E= 3.434501D+00
MO Center= 5.4D-02, -4.2D-01, -4.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.010248 10 C s 10 -6.236060 1 C s
40 -6.199707 2 C px 235 4.977525 10 C py
41 4.381949 2 C py 69 3.623657 3 C px
43 3.511011 2 C s 14 -3.320202 1 C s
39 -2.726587 2 C s 237 -2.593218 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474062D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.941073 3 C s 10 -7.705094 1 C s
40 -6.030446 2 C px 43 5.950806 2 C s
14 -4.979507 1 C s 41 -4.171936 2 C py
11 -3.856179 1 C px 70 -3.528831 3 C py
44 -3.248379 2 C px 237 -3.069474 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493881D+00
MO Center= -1.9D+00, 6.4D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.651584 1 C dxz 9 -1.363677 1 C pz
42 -0.958641 2 C pz 22 0.926459 1 C dyz
20 -0.882358 1 C dxz 28 -0.696409 1 C dyz
303 -0.686015 14 H s 251 0.636017 10 C dyz
68 0.604693 3 C s 5 0.592185 1 C pz
Vector 232 Occ=0.000000D+00 E= 3.558254D+00
MO Center= -1.5D-01, 5.9D-02, 4.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.169912 2 C px 97 4.049807 4 N s
39 3.692162 2 C s 43 3.472573 2 C s
70 3.114865 3 C py 10 2.983316 1 C s
198 -2.977268 8 N s 138 -2.638581 6 C py
262 -2.430416 11 O s 151 2.358825 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559662D+00
MO Center= -1.8D+00, 3.4D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.596607 13 H s 13 -2.404009 1 C pz
9 -2.331364 1 C pz 28 2.257552 1 C dyz
303 -2.194472 14 H s 55 -1.377633 2 C dxz
43 -1.120376 2 C s 14 0.945824 1 C s
39 -0.908972 2 C s 5 0.899794 1 C pz
Vector 234 Occ=0.000000D+00 E= 3.564371D+00
MO Center= 9.9D-02, 6.8D-01, 4.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.423895 6 C s 233 3.361308 10 C s
68 2.687400 3 C s 138 2.256970 6 C py
101 -2.013800 4 N s 151 -1.942234 6 C dxy
99 1.858388 4 N py 194 1.740759 8 N s
10 -1.669259 1 C s 165 -1.655832 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593022D+00
MO Center= -1.5D-01, 5.6D-02, 9.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.690396 10 C s 235 6.737044 10 C py
41 6.366426 2 C py 262 5.220653 11 O s
40 -4.738998 2 C px 10 -3.663964 1 C s
43 -3.556539 2 C s 136 3.564844 6 C s
196 -3.477878 8 N py 165 -3.289633 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615059D+00
MO Center= -1.2D+00, 2.2D-01, 7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.350836 14 H s 9 1.998630 1 C pz
293 -1.961658 13 H s 28 -1.560044 1 C dyz
55 -1.498120 2 C dxz 26 -1.468019 1 C dxz
49 1.364788 2 C dxz 13 1.300712 1 C pz
311 0.822315 14 H pz 5 -0.759316 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622222D+00
MO Center= -1.3D+00, 2.0D-02, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.804256 1 C s 43 -5.461964 2 C s
10 4.806450 1 C s 39 -3.759170 2 C s
194 3.668199 8 N s 11 2.816742 1 C px
40 2.814102 2 C px 262 -2.706506 11 O s
234 -2.686732 10 C px 237 2.611501 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635175D+00
MO Center= 2.5D-01, 8.3D-01, -8.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.511715 2 C dyz 28 -1.177041 1 C dyz
51 -1.077466 2 C dyz 123 -0.678754 5 H pz
84 0.671730 3 C dxz 96 -0.663098 4 N pz
303 0.616412 14 H s 13 0.581037 1 C pz
293 -0.560623 13 H s 92 0.533792 4 N pz
Vector 239 Occ=0.000000D+00 E= 3.675587D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.845238 2 C s 68 -5.796143 3 C s
233 5.803298 10 C s 39 5.197875 2 C s
136 -4.206598 6 C s 14 -4.026538 1 C s
41 3.797653 2 C py 195 3.193373 8 N px
70 3.151427 3 C py 194 3.021781 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697752D+00
MO Center= -1.2D-01, -3.2D-02, 7.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.845373 2 C dyz 28 -1.295531 1 C dyz
51 -1.150997 2 C dyz 84 0.868766 3 C dxz
293 -0.686718 13 H s 251 0.674902 10 C dyz
86 0.637960 3 C dyz 249 -0.628519 10 C dxz
193 -0.616036 8 N pz 303 0.602567 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710699D+00
MO Center= -1.9D-03, 2.3D-01, 5.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.895485 6 C s 97 -5.585454 4 N s
99 4.663462 4 N py 101 -3.718880 4 N s
137 -3.632338 6 C px 262 -3.430991 11 O s
68 3.061398 3 C s 313 3.025193 15 H s
64 -2.528947 3 C s 118 -2.502735 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753117D+00
MO Center= 2.3D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.712015 6 C s 196 -3.949736 8 N py
97 -3.918997 4 N s 198 -3.508152 8 N s
137 -3.054504 6 C px 215 -2.975006 9 H s
194 -2.669089 8 N s 248 2.592048 10 C dxy
283 -1.980072 12 H s 165 1.896170 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770593D+00
MO Center= -1.1D+00, 5.5D-01, 8.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.479634 2 C s 165 4.677250 7 O s
40 4.292317 2 C px 14 -3.863433 1 C s
39 3.705196 2 C s 194 -3.258327 8 N s
313 -3.173149 15 H s 137 -3.152257 6 C px
98 2.834895 4 N px 70 2.668850 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801448D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.825458 2 C dxz 288 0.727043 12 H pz
26 0.554804 1 C dxz 307 0.553095 14 H py
297 -0.523981 13 H py 291 -0.507367 12 H pz
194 0.497482 8 N s 310 -0.477263 14 H py
300 0.457586 13 H py 165 -0.422265 7 O s
Vector 245 Occ=0.000000D+00 E= 3.809935D+00
MO Center= -4.9D-01, 4.3D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.706604 2 C s 68 -6.567782 3 C s
233 -4.209483 10 C s 195 -3.414405 8 N px
40 2.874623 2 C px 235 -2.730355 10 C py
194 2.651050 8 N s 70 2.469632 3 C py
97 2.175960 4 N s 98 -2.143461 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811782D+00
MO Center= -4.3D-01, 2.8D-01, 3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.118828 2 C s 68 -2.390288 3 C s
55 -1.781578 2 C dxz 233 -1.263710 10 C s
195 -1.148795 8 N px 194 0.994222 8 N s
26 -0.978253 1 C dxz 70 0.926129 3 C py
40 0.901995 2 C px 49 0.886394 2 C dxz
Vector 247 Occ=0.000000D+00 E= 3.841626D+00
MO Center= -8.6D-01, 6.9D-03, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.817068 10 C s 198 -3.838932 8 N s
54 -3.738395 2 C dxy 194 -3.471760 8 N s
234 3.470568 10 C px 41 -3.350799 2 C py
40 -3.196052 2 C px 64 3.146322 3 C s
39 -2.862739 2 C s 195 2.846947 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908191D+00
MO Center= 2.1D-01, -2.6D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.908469 8 N s 97 7.363924 4 N s
40 7.111283 2 C px 233 -7.005785 10 C s
235 -6.727662 10 C py 39 6.389405 2 C s
262 -5.684339 11 O s 10 5.464545 1 C s
137 5.448183 6 C px 14 5.037809 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925685D+00
MO Center= -1.5D+00, 1.3D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909536 15 H pz 321 -0.778437 15 H pz
80 -0.665837 3 C dyz 86 0.626647 3 C dyz
26 0.571437 1 C dxz 194 -0.492081 8 N s
9 -0.441563 1 C pz 296 0.440693 13 H px
306 -0.430794 14 H px 20 -0.405992 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942505D+00
MO Center= -7.3D-01, 2.2D-01, 6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.662122 6 C s 68 3.467182 3 C s
101 -2.730495 4 N s 165 -2.587780 7 O s
82 -2.405180 3 C dxx 56 2.380406 2 C dyy
234 2.329388 10 C px 153 -2.137499 6 C dyy
43 2.052713 2 C s 53 -1.952714 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967486D+00
MO Center= -4.4D-01, 1.4D-01, 1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.401755 2 C s 233 -4.057646 10 C s
97 3.556252 4 N s 68 -3.536400 3 C s
198 3.285513 8 N s 136 -3.167299 6 C s
194 2.655250 8 N s 98 -2.307641 4 N px
140 -1.992548 6 C s 196 1.864437 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979446D+00
MO Center= -8.9D-01, 4.9D-01, 8.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.667780 2 C dxz 233 0.661263 10 C s
96 0.620551 4 N pz 86 0.613024 3 C dyz
197 0.600558 8 N pz 318 0.596735 15 H pz
321 -0.581374 15 H pz 39 -0.520607 2 C s
193 -0.512970 8 N pz 296 -0.487360 13 H px
Vector 253 Occ=0.000000D+00 E= 3.999992D+00
MO Center= -2.4D-01, 5.2D-01, -1.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.900967 2 C dyz 86 0.842567 3 C dyz
100 0.797374 4 N pz 28 -0.709915 1 C dyz
193 0.697333 8 N pz 96 -0.686395 4 N pz
55 0.682638 2 C dxz 123 0.589179 5 H pz
9 0.534965 1 C pz 92 0.528424 4 N pz
Vector 254 Occ=0.000000D+00 E= 4.008022D+00
MO Center= -1.6D+00, 3.8D-01, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.707958 2 C s 14 -2.299355 1 C s
136 1.840243 6 C s 40 1.666581 2 C px
11 1.574138 1 C px 233 -1.530156 10 C s
53 -1.487564 2 C dxx 7 1.324218 1 C px
198 -1.229125 8 N s 119 -1.179913 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026875D+00
MO Center= -2.5D-01, 7.4D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.098982 10 C s 39 2.839699 2 C s
83 2.815761 3 C dxy 248 -2.692570 10 C dxy
53 2.643640 2 C dxx 56 -2.404132 2 C dyy
6 -2.154312 1 C s 313 2.050864 15 H s
101 1.861901 4 N s 165 1.848027 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066198D+00
MO Center= 6.6D-01, 1.8D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.168258 8 N pz 100 1.128800 4 N pz
193 -0.822765 8 N pz 96 -0.749867 4 N pz
139 -0.719997 6 C pz 152 0.666118 6 C dxz
220 0.667385 9 H pz 71 -0.615520 3 C pz
189 0.616061 8 N pz 123 0.591678 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097506D+00
MO Center= -2.1D-01, -8.5D-02, 2.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.019431 2 C s 14 3.805396 1 C s
68 -3.271142 3 C s 195 3.098982 8 N px
39 2.977425 2 C s 83 2.404017 3 C dxy
313 2.118836 15 H s 237 2.052408 10 C s
138 1.982199 6 C py 142 1.813627 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109850D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.003741 1 C pz 28 0.964729 1 C dyz
288 0.905461 12 H pz 291 -0.908954 12 H pz
9 -0.599906 1 C pz 22 -0.597476 1 C dyz
42 -0.584187 2 C pz 26 -0.525958 1 C dxz
20 0.522303 1 C dxz 100 -0.459338 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136574D+00
MO Center= -2.4D-01, 1.2D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.610897 15 H s 233 3.473142 10 C s
85 -2.921422 3 C dyy 64 -2.380000 3 C s
119 1.995756 5 H s 200 -1.833395 8 N py
196 -1.720543 8 N py 103 -1.674084 4 N py
216 -1.661566 9 H s 101 -1.650292 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174174D+00
MO Center= -1.9D+00, 3.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.849039 2 C py 39 3.224143 2 C s
68 -3.042311 3 C s 70 2.972296 3 C py
54 2.348719 2 C dxy 56 -1.791231 2 C dyy
229 1.660371 10 C s 313 -1.578421 15 H s
69 1.526221 3 C px 262 -1.485593 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182134D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.191424 1 C s 68 -2.267830 3 C s
43 -2.086835 2 C s 10 1.963461 1 C s
41 1.860577 2 C py 194 1.633174 8 N s
97 1.616432 4 N s 82 -1.582374 3 C dxx
12 -1.512335 1 C py 140 -1.496471 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225905D+00
MO Center= -3.0D-02, 4.0D-02, 3.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.607772 2 C s 233 -6.406583 10 C s
194 6.082566 8 N s 68 -5.503831 3 C s
97 5.118178 4 N s 40 3.413444 2 C px
70 2.880874 3 C py 136 -2.866514 6 C s
150 -2.834643 6 C dxx 195 -2.463720 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269691D+00
MO Center= -1.4D-01, 1.7D+00, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.584061 2 C s 69 5.414244 3 C px
41 5.026118 2 C py 68 -4.186047 3 C s
97 -3.043938 4 N s 98 3.003397 4 N px
70 2.476449 3 C py 10 -2.171881 1 C s
102 2.060401 4 N px 233 1.946712 10 C s
Vector 264 Occ=0.000000D+00 E= 4.355955D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.940856 3 C s 233 -4.546713 10 C s
14 4.146310 1 C s 43 -3.350157 2 C s
10 3.117011 1 C s 97 -2.810220 4 N s
54 2.775858 2 C dxy 41 -2.596404 2 C py
237 2.140472 10 C s 83 2.090303 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373516D+00
MO Center= 2.8D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.893592 2 C s 14 -4.614988 1 C s
39 -3.963091 2 C s 35 3.103833 2 C s
68 2.824433 3 C s 136 -2.729236 6 C s
196 2.656238 8 N py 194 2.637147 8 N s
137 2.492446 6 C px 150 -2.353264 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428850D+00
MO Center= -1.9D-01, 1.0D-01, 1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.537753 10 C dxy 53 4.152999 2 C dxx
83 3.717246 3 C dxy 56 -3.695336 2 C dyy
140 3.520857 6 C s 10 3.295345 1 C s
98 3.098212 4 N px 6 -2.767416 1 C s
39 2.607823 2 C s 14 -2.553995 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639345D+00
MO Center= -7.2D-01, 4.0D-01, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.614589 3 C s 97 -4.895852 4 N s
40 -4.107041 2 C px 313 -3.552002 15 H s
10 -3.336558 1 C s 83 -3.222044 3 C dxy
262 3.158863 11 O s 39 -3.039879 2 C s
235 2.851139 10 C py 194 -2.415896 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766273D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.477184 3 C s 53 -3.917681 2 C dxx
10 -3.708959 1 C s 313 -3.708447 15 H s
97 -3.298031 4 N s 85 3.141749 3 C dyy
6 3.053533 1 C s 83 -3.065472 3 C dxy
194 -2.743669 8 N s 7 2.214288 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933265D+00
MO Center= 9.4D-01, 4.6D-01, -5.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.313272 4 N dxz 204 1.136582 8 N dxz
113 -1.053180 4 N dxz 210 -0.877549 8 N dxz
109 -0.778915 4 N dyz 115 0.609099 4 N dyz
206 0.599889 8 N dyz 212 -0.467132 8 N dyz
84 -0.374901 3 C dxz 139 0.302087 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962628D+00
MO Center= 1.1D+00, 1.9D-01, -6.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.862966 6 C s 97 -3.808395 4 N s
194 -2.591256 8 N s 43 -1.846249 2 C s
39 -1.657004 2 C s 132 -1.640209 6 C s
192 1.421905 8 N py 165 -1.321912 7 O s
95 -1.281002 4 N py 112 -1.221842 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985613D+00
MO Center= 7.9D-01, -6.7D-01, -5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.535056 8 N dyz 212 -1.224810 8 N dyz
109 0.627960 4 N dyz 204 -0.616150 8 N dxz
251 0.584720 10 C dyz 265 0.533577 11 O pz
261 -0.522877 11 O pz 210 0.493942 8 N dxz
257 0.431940 11 O pz 164 -0.420121 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994269D+00
MO Center= 1.1D+00, 8.5D-01, -5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.487981 4 N dyz 115 -1.276522 4 N dyz
164 0.766781 7 O pz 168 -0.699283 7 O pz
152 0.656169 6 C dxz 160 -0.632569 7 O pz
107 0.606807 4 N dxz 86 0.515308 3 C dyz
113 -0.499815 4 N dxz 261 0.347426 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045633D+00
MO Center= -1.0D+00, 1.3D+00, 8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.699064 8 N s 40 2.685827 2 C px
233 -2.292140 10 C s 66 2.182749 3 C py
97 2.136180 4 N s 37 1.679049 2 C py
64 -1.613754 3 C s 137 1.564167 6 C px
198 1.566671 8 N s 136 -1.453666 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056623D+00
MO Center= -1.9D+00, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237414 1 C pz 22 -1.038806 1 C dyz
20 -0.824477 1 C dxz 303 0.794926 14 H s
293 -0.774959 13 H s 204 -0.683764 8 N dxz
298 0.630463 13 H pz 308 0.615165 14 H pz
210 0.607385 8 N dxz 113 -0.583863 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073932D+00
MO Center= 3.6D-01, -5.7D-01, -3.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.978198 11 O pz 107 0.854366 4 N dxz
113 -0.824672 4 N dxz 257 -0.782203 11 O pz
164 -0.770506 7 O pz 210 0.720801 8 N dxz
204 -0.712809 8 N dxz 240 -0.683320 10 C pz
265 -0.675450 11 O pz 160 0.617038 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088947D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.029470 4 N s 194 -2.505301 8 N s
138 -2.339834 6 C py 163 -1.241725 7 O py
198 -1.190925 8 N s 167 1.168954 7 O py
43 1.132161 2 C s 103 -1.052838 4 N py
64 -0.986557 3 C s 199 -0.989583 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094621D+00
MO Center= 5.1D-01, -4.5D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.164488 8 N dxz 210 -1.147558 8 N dxz
154 -0.722992 6 C dyz 115 -0.695220 4 N dyz
261 0.697156 11 O pz 109 0.682114 4 N dyz
164 -0.626158 7 O pz 113 0.620308 4 N dxz
249 -0.614130 10 C dxz 107 -0.588523 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123798D+00
MO Center= 7.5D-01, -3.4D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.091376 8 N dyz 206 1.040916 8 N dyz
152 -0.789274 6 C dxz 261 0.791681 11 O pz
164 0.771541 7 O pz 113 0.743876 4 N dxz
107 -0.738174 4 N dxz 115 0.733116 4 N dyz
109 -0.653222 4 N dyz 55 -0.633052 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164181D+00
MO Center= -1.5D+00, -2.7D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.877324 8 N s 43 3.210949 2 C s
233 -2.890852 10 C s 14 -2.408091 1 C s
54 2.269848 2 C dxy 44 -2.007511 2 C px
237 -1.778811 10 C s 39 -1.528322 2 C s
234 -1.447098 10 C px 8 1.358804 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217719D+00
MO Center= -1.2D+00, -4.1D-01, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.937799 8 N s 56 2.160985 2 C dyy
248 1.637002 10 C dxy 53 -1.501564 2 C dxx
234 -1.509013 10 C px 209 1.298367 8 N dxy
39 -1.185629 2 C s 41 1.168404 2 C py
82 -1.156857 3 C dxx 247 -1.141206 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.351949D+00
MO Center= 4.1D-01, 5.2D-01, -1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.998906 4 N s 68 2.806339 3 C s
14 2.326265 1 C s 54 2.206611 2 C dxy
112 2.044041 4 N dxy 209 1.876543 8 N dxy
140 -1.718101 6 C s 43 -1.623158 2 C s
230 -1.418530 10 C px 138 1.381261 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385157D+00
MO Center= 6.1D-01, 3.4D-01, -3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.912526 1 C s 68 -2.795386 3 C s
112 2.630908 4 N dxy 40 2.429972 2 C px
136 -2.292816 6 C s 39 2.123386 2 C s
83 1.987175 3 C dxy 194 1.781954 8 N s
43 -1.650559 2 C s 140 -1.648847 6 C s
Vector 283 Occ=0.000000D+00 E= 5.447976D+00
MO Center= 6.3D-01, 5.1D-01, -3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.130049 4 N s 14 -3.457024 1 C s
233 -3.414317 10 C s 43 2.934376 2 C s
40 2.112562 2 C px 85 -1.904855 3 C dyy
65 1.848800 3 C px 94 1.658393 4 N px
140 1.600013 6 C s 313 1.547516 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506771D+00
MO Center= 8.8D-01, 4.1D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.872704 3 C s 111 2.134449 4 N dxx
140 -2.020912 6 C s 82 -1.940889 3 C dxx
64 -1.813455 3 C s 14 1.560087 1 C s
112 -1.564315 4 N dxy 209 -1.562896 8 N dxy
119 -1.513150 5 H s 39 -1.470604 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548174D+00
MO Center= 9.9D-01, -2.3D-01, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.431435 4 N s 194 3.288512 8 N s
233 3.116644 10 C s 153 -2.737484 6 C dyy
14 2.579408 1 C s 43 -2.493966 2 C s
229 -2.184429 10 C s 64 -2.153911 3 C s
132 -2.029685 6 C s 208 1.992761 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.607954D+00
MO Center= 6.0D-01, -1.2D-01, -3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.026447 4 N s 198 3.815814 8 N s
101 -3.009388 4 N s 215 2.406938 9 H s
194 -2.255198 8 N s 234 -2.132830 10 C px
118 -2.097697 5 H s 54 1.970476 2 C dxy
41 1.852438 2 C py 85 -1.839435 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758409D+00
MO Center= 8.0D-01, -1.6D-02, -5.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.514970 6 C dxy 41 3.184920 2 C py
68 -3.020430 3 C s 138 -2.860865 6 C py
234 -2.586341 10 C px 101 2.525708 4 N s
195 -2.311015 8 N px 233 2.206123 10 C s
209 -2.144433 8 N dxy 248 -2.081183 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911540D+00
MO Center= 1.1D+00, 2.7D-01, -6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.776812 4 N s 151 1.790132 6 C dxy
83 1.659003 3 C dxy 119 -1.431890 5 H s
216 1.417922 9 H s 138 -1.393108 6 C py
112 1.337665 4 N dxy 194 -1.339482 8 N s
209 1.335846 8 N dxy 118 -1.247544 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035971D+00
MO Center= 9.1D-01, 1.9D-01, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.051381 8 N dxy 83 2.936859 3 C dxy
248 -2.753365 10 C dxy 112 2.707392 4 N dxy
150 -1.989126 6 C dxx 53 1.874641 2 C dxx
153 1.817821 6 C dyy 313 1.765250 15 H s
56 -1.644531 2 C dyy 165 1.636663 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387986D+00
MO Center= 1.5D-01, -1.1D+00, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.211540 8 N s 248 -2.829540 10 C dxy
39 2.753463 2 C s 40 2.546582 2 C px
150 -2.544091 6 C dxx 97 2.468766 4 N s
250 -2.428658 10 C dyy 231 2.031361 10 C py
260 1.901312 11 O py 68 -1.870499 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454311D+00
MO Center= 1.5D+00, -3.1D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.816779 6 C px 150 2.526196 6 C dxx
97 -2.336967 4 N s 162 2.111564 7 O px
231 1.706992 10 C py 179 -1.587396 7 O dxx
132 1.483824 6 C s 43 1.398373 2 C s
166 1.223237 7 O px 260 1.205112 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820025D+00
MO Center= 1.0D+00, -8.3D-01, -8.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.429085 7 O dyz 272 -1.223979 11 O dxz
183 -0.755109 7 O dyz 278 0.644019 11 O dxz
274 0.534942 11 O dyz 154 0.401498 6 C dyz
249 -0.334719 10 C dxz 280 -0.282126 11 O dyz
197 0.206085 8 N pz 57 0.201534 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838276D+00
MO Center= 8.0D-01, -9.7D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.341281 7 O dyz 272 1.266253 11 O dxz
183 -0.728016 7 O dyz 278 -0.686832 11 O dxz
274 -0.646551 11 O dyz 154 0.465245 6 C dyz
249 0.438315 10 C dxz 57 -0.355369 2 C dyz
280 0.346477 11 O dyz 210 0.339305 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899910D+00
MO Center= 1.4D+00, -6.1D-01, -9.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.676048 2 C s 68 -1.037829 3 C s
10 -0.992405 1 C s 150 -0.961448 6 C dxx
165 0.840271 7 O s 176 0.797838 7 O dyy
153 0.781481 6 C dyy 235 -0.740099 10 C py
178 -0.732779 7 O dzz 140 -0.716963 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935745D+00
MO Center= 4.4D-01, -1.2D+00, -4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.767641 10 C dxy 10 -1.350810 1 C s
43 1.307597 2 C s 209 1.286997 8 N dxy
14 -1.218856 1 C s 56 1.175818 2 C dyy
150 1.085688 6 C dxx 233 1.073749 10 C s
165 -0.981328 7 O s 153 -0.965621 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048864D+00
MO Center= 1.6D+00, -5.1D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.628528 7 O dxz 181 -1.182002 7 O dxz
274 1.029356 11 O dyz 280 -0.746157 11 O dyz
152 -0.704539 6 C dxz 272 0.554750 11 O dxz
251 -0.457725 10 C dyz 168 0.407983 7 O pz
278 -0.397721 11 O dxz 265 -0.291938 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067351D+00
MO Center= 2.9D-01, -1.3D+00, -3.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.503900 11 O dyz 175 -1.158778 7 O dxz
280 -1.110452 11 O dyz 181 0.859193 7 O dxz
251 -0.744615 10 C dyz 272 0.661948 11 O dxz
152 0.605191 6 C dxz 278 -0.492535 11 O dxz
55 0.454853 2 C dxz 265 -0.434877 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319840D+00
MO Center= 1.3D+00, -6.4D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.142627 7 O s 151 2.010359 6 C dxy
262 1.781352 11 O s 194 1.611427 8 N s
250 -1.588056 10 C dyy 14 -1.405551 1 C s
174 -1.390797 7 O dxy 180 1.375490 7 O dxy
68 -1.185536 3 C s 271 -1.128336 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329865D+00
MO Center= 1.7D+00, -4.0D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.932586 11 O s 165 2.564294 7 O s
151 -2.318845 6 C dxy 97 1.720112 4 N s
250 -1.623527 10 C dyy 174 1.391898 7 O dxy
180 -1.387370 7 O dxy 166 -1.317331 7 O px
150 -1.289195 6 C dxx 153 -1.288909 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340694D+00
MO Center= -4.8D-01, -1.8D+00, 1.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.840890 11 O s 247 -2.068546 10 C dxx
39 1.916429 2 C s 248 -1.681973 10 C dxy
264 1.579764 11 O py 10 -1.552357 1 C s
43 -1.210211 2 C s 235 1.138815 10 C py
97 1.119917 4 N s 151 1.048848 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378316D+00
MO Center= 1.1D+00, -7.6D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.956181 7 O s 262 -5.731199 11 O s
39 4.781675 2 C s 235 -3.629313 10 C py
137 -2.796840 6 C px 166 -2.631921 7 O px
150 -2.508365 6 C dxx 250 2.250251 10 C dyy
68 -2.085355 3 C s 264 -2.081768 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653173D+00
MO Center= -8.4D-01, 7.6D-01, 6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.076551 3 C s 35 4.996005 2 C s
14 4.649928 1 C s 43 -4.505551 2 C s
64 4.266003 3 C s 39 3.833606 2 C s
237 2.358093 10 C s 52 -2.247418 2 C dzz
47 -2.232429 2 C dxx 50 -2.221658 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824476D+00
MO Center= 8.8D-01, -4.0D-02, -5.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.116606 6 C s 132 4.537033 6 C s
233 -3.584758 10 C s 229 -3.248388 10 C s
68 2.661184 3 C s 150 -2.633767 6 C dxx
144 -2.526099 6 C dxx 149 -2.503278 6 C dzz
147 -2.474124 6 C dyy 155 -2.323618 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826474D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.305527 1 C s 6 6.336810 1 C s
43 -5.026218 2 C s 14 4.954247 1 C s
21 -3.098761 1 C dyy 23 -3.106347 1 C dzz
18 -3.060295 1 C dxx 27 -2.585900 1 C dyy
29 -2.491985 1 C dzz 24 -2.418387 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851187D+00
MO Center= 1.8D-01, -2.0D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.236435 6 C s 233 6.185327 10 C s
229 4.051905 10 C s 43 -3.503021 2 C s
132 3.181997 6 C s 14 2.985858 1 C s
198 -2.514692 8 N s 68 -2.247431 3 C s
244 -2.188780 10 C dyy 241 -2.147915 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970050D+00
MO Center= -9.3D-01, 3.9D-01, 6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.775096 2 C s 68 -6.497029 3 C s
233 -5.813830 10 C s 35 3.804592 2 C s
10 -3.204965 1 C s 64 -3.124155 3 C s
43 -2.580480 2 C s 52 -2.149638 2 C dzz
47 -2.108478 2 C dxx 50 -2.117228 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286995D+01
MO Center= 8.8D-01, 1.3D+00, -4.0D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.555888 4 N s 93 5.930128 4 N s
110 -3.202986 4 N dzz 111 -3.150419 4 N dxx
105 -3.133567 4 N dxx 108 -3.141096 4 N dyy
114 -3.110442 4 N dyy 116 -2.886143 4 N dzz
194 2.773677 8 N s 233 -2.414670 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289748D+01
MO Center= 9.0D-01, -7.7D-01, -6.2D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.808190 8 N s 190 5.926548 8 N s
207 -3.202806 8 N dzz 202 -3.144057 8 N dxx
211 -3.151281 8 N dyy 205 -3.131550 8 N dyy
208 -3.137690 8 N dxx 213 -2.907615 8 N dzz
68 -2.070001 3 C s 101 1.896140 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784558D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.622813 7 O s 161 7.291853 7 O s
173 -3.231358 7 O dxx 176 -3.216554 7 O dyy
178 -3.228748 7 O dzz 182 -2.817033 7 O dyy
184 -2.782432 7 O dzz 179 -2.678332 7 O dxx
43 2.586538 2 C s 137 -2.267685 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789410D+01
MO Center= -8.0D-01, -2.0D+00, 2.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.207141 11 O s 258 7.179490 11 O s
273 -3.238459 11 O dyy 270 -3.222019 11 O dxx
275 -3.225966 11 O dzz 235 2.900730 10 C py
276 -2.868069 11 O dxx 281 -2.868165 11 O dzz
279 -2.755292 11 O dyy 39 -2.642374 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546980D+01
MO Center= -9.2D-01, 5.5D-01, 6.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.849372 2 C s 14 6.764066 1 C s
68 5.393938 3 C s 39 4.930609 2 C s
35 4.687497 2 C s 136 3.851736 6 C s
64 3.553841 3 C s 237 3.490674 10 C s
233 3.412362 10 C s 31 -3.360967 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563586D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.729076 1 C s 6 5.416927 1 C s
39 -4.955030 2 C s 2 -4.239226 1 C s
136 -3.992614 6 C s 14 3.000700 1 C s
27 -2.834983 1 C dyy 29 -2.640595 1 C dzz
21 -2.602450 1 C dyy 23 -2.615136 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598626D+01
MO Center= -4.7D-01, 1.7D-01, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.069841 10 C s 68 -4.781815 3 C s
229 3.770724 10 C s 43 -3.656124 2 C s
14 3.607177 1 C s 64 -3.518321 3 C s
136 3.186160 6 C s 225 -3.118834 10 C s
60 3.012363 3 C s 198 -2.626409 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600257D+01
MO Center= 6.9D-01, -4.6D-02, -4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.453640 6 C s 233 -4.289594 10 C s
132 3.993637 6 C s 43 -3.902712 2 C s
128 -3.682343 6 C s 150 -2.979979 6 C dxx
153 -2.905256 6 C dyy 155 -2.746205 6 C dzz
229 -2.561677 10 C s 225 2.377631 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638714D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.623002 2 C s 233 -6.607068 10 C s
68 -5.641688 3 C s 136 -4.991777 6 C s
35 3.700265 2 C s 31 -2.857170 2 C s
43 -2.729592 2 C s 64 -2.610266 3 C s
132 -2.539255 6 C s 14 2.259949 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151905D+01
MO Center= 8.9D-01, 5.2D-01, -4.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.167460 4 N s 194 6.986792 8 N s
89 -3.540981 4 N s 93 3.275743 4 N s
136 -3.192744 6 C s 68 -3.127871 3 C s
111 -2.982285 4 N dxx 114 -2.917418 4 N dyy
186 -2.833273 8 N s 233 -2.838922 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198312D+01
MO Center= 8.9D-01, 1.7D-02, -5.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.177069 8 N s 97 -5.226462 4 N s
186 -3.572314 8 N s 190 3.574879 8 N s
93 -3.170413 4 N s 89 2.861449 4 N s
101 2.834070 4 N s 208 -2.843002 8 N dxx
211 -2.796225 8 N dyy 198 -2.750415 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758774D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790336 7 O s 161 5.005685 7 O s
157 -4.262878 7 O s 43 2.918116 2 C s
156 2.650447 7 O s 182 -2.602697 7 O dyy
184 -2.570705 7 O dzz 137 -2.523696 6 C px
179 -2.504448 7 O dxx 194 -2.382304 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781170D+01
MO Center= -8.2D-01, -2.0D+00, 3.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.476097 11 O s 258 4.916055 11 O s
254 -4.280437 11 O s 235 3.245915 10 C py
39 -3.055531 2 C s 276 -2.680447 11 O dxx
281 -2.674781 11 O dzz 253 2.654436 11 O s
279 -2.594454 11 O dyy 40 -2.348118 2 C px
center of mass
--------------
x = 0.12123191 y = -0.05601813 z = -0.00607882
moments of inertia (a.u.)
------------------
600.665409082575 -150.589825456796 79.783813282065
-150.589825456796 1252.912435988020 3.221523578097
79.783813282065 3.221523578097 1832.124498345045
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.714928 -0.694295 -0.694295 0.673662
1 0 1 0 1.599504 0.907863 0.907863 -0.216221
1 0 0 1 0.060474 -0.024513 -0.024513 0.109500
2 2 0 0 -45.791416 -363.753325 -363.753325 681.715234
2 1 1 0 -4.228149 -36.382993 -36.382993 68.537837
2 1 0 1 0.374092 22.086487 22.086487 -43.798881
2 0 2 0 -36.774563 -179.856063 -179.856063 322.937562
2 0 1 1 0.283492 0.595917 0.595917 -0.908343
2 0 0 2 -39.163326 -23.750860 -23.750860 8.338393
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118383 0.433247 0.344926 0.000002 0.000007 0.000036
2 C -2.295331 0.507769 0.160516 0.000002 -0.000004 0.000021
3 C -0.935892 2.657174 0.091928 0.000003 0.000010 -0.000260
4 N 1.661424 2.681310 -0.072751 -0.000031 -0.000014 0.000253
5 H 2.623535 4.319754 -0.133481 0.000002 0.000017 -0.000086
6 C 3.128183 0.518520 -0.196615 0.000061 0.000047 -0.000125
7 O 5.415293 0.560916 -0.352970 -0.000030 -0.000012 0.000049
8 N 1.708996 -1.671076 -0.120416 -0.000087 -0.000091 0.000266
9 H 2.693708 -3.302749 -0.217740 -0.000007 0.000038 -0.000166
10 C -0.928981 -1.896340 0.043603 0.000122 0.000013 0.000051
11 O -1.911083 -3.974820 0.078189 -0.000012 -0.000014 -0.000046
12 H -5.902517 2.332426 0.460956 -0.000012 0.000002 0.000053
13 H -5.715493 -0.629608 2.006093 -0.000010 -0.000037 0.000001
14 H -5.937312 -0.518968 -1.289079 -0.000025 0.000030 -0.000033
15 H -1.812455 4.500305 0.167025 0.000021 0.000009 -0.000012
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.29 |
----------------------------------------
| WALL | 0.21 | 188.88 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -454.29491256 -1.5D-06 0.00007 0.00002 0.00093 0.00316 9211.6
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 1.49760 0.00005
2 Stretch 1 12 1.08903 0.00001
3 Stretch 1 13 1.09037 0.00002
4 Stretch 1 14 1.09058 0.00002
5 Stretch 2 3 1.34631 0.00002
6 Stretch 2 10 1.46462 0.00004
7 Stretch 3 4 1.37726 -0.00003
8 Stretch 3 15 1.08076 -0.00000
9 Stretch 4 5 1.00597 0.00002
10 Stretch 4 6 1.38442 0.00001
11 Stretch 6 7 1.21332 -0.00003
12 Stretch 6 8 1.38137 0.00004
13 Stretch 8 9 1.00981 -0.00003
14 Stretch 8 10 1.40372 -0.00007
15 Stretch 10 11 1.21662 0.00002
16 Bend 1 2 3 123.85001 0.00000
17 Bend 1 2 10 118.18570 0.00001
18 Bend 2 1 12 111.06674 0.00001
19 Bend 2 1 13 110.80496 -0.00000
20 Bend 2 1 14 110.90894 0.00001
21 Bend 2 3 4 122.87347 -0.00000
22 Bend 2 3 15 122.14806 0.00001
23 Bend 2 10 8 114.82127 0.00001
24 Bend 2 10 11 125.01259 -0.00001
25 Bend 3 2 10 117.96422 -0.00001
26 Bend 3 4 5 121.00303 -0.00000
27 Bend 3 4 6 123.69908 0.00000
28 Bend 4 3 15 114.97833 -0.00001
29 Bend 4 6 7 123.17453 0.00001
30 Bend 4 6 8 112.78305 0.00000
31 Bend 5 4 6 115.29346 -0.00000
32 Bend 6 8 9 115.79691 -0.00001
33 Bend 6 8 10 127.85696 0.00000
34 Bend 7 6 8 124.04239 -0.00001
35 Bend 8 10 11 120.16613 -0.00000
36 Bend 9 8 10 116.34090 0.00001
37 Bend 12 1 13 108.67221 -0.00001
38 Bend 12 1 14 108.64388 -0.00001
39 Bend 13 1 14 106.60171 -0.00000
40 Torsion 1 2 3 4 179.85848 -0.00003
41 Torsion 1 2 3 15 -0.00042 -0.00001
42 Torsion 1 2 10 8 -179.84475 0.00002
43 Torsion 1 2 10 11 0.19134 0.00003
44 Torsion 2 3 4 5 179.53839 -0.00001
45 Torsion 2 3 4 6 0.33981 0.00003
46 Torsion 2 10 8 6 -0.39348 -0.00000
47 Torsion 2 10 8 9 -179.52035 0.00004
48 Torsion 3 2 1 12 -1.38279 -0.00003
49 Torsion 3 2 1 13 -122.27190 -0.00002
50 Torsion 3 2 1 14 119.54085 -0.00002
51 Torsion 3 2 10 8 0.25044 0.00002
52 Torsion 3 2 10 11 -179.71347 0.00003
53 Torsion 3 4 6 7 179.65308 -0.00001
54 Torsion 3 4 6 8 -0.40587 -0.00001
55 Torsion 4 3 2 10 -0.24255 -0.00003
56 Torsion 4 6 8 9 179.58962 -0.00004
57 Torsion 4 6 8 10 0.45870 -0.00000
58 Torsion 5 4 3 15 -0.59341 -0.00003
59 Torsion 5 4 6 7 0.41285 0.00002
60 Torsion 5 4 6 8 -179.64610 0.00002
61 Torsion 6 4 3 15 -179.79199 0.00001
62 Torsion 6 8 10 11 179.57233 -0.00001
63 Torsion 7 6 8 9 -0.46993 -0.00004
64 Torsion 7 6 8 10 -179.60084 0.00000
65 Torsion 9 8 10 11 0.44546 0.00003
66 Torsion 10 2 1 12 178.71844 -0.00003
67 Torsion 10 2 1 13 57.82933 -0.00002
68 Torsion 10 2 1 14 -60.35792 -0.00002
69 Torsion 10 2 3 15 179.89856 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51973E-06
Largest S eigenvalue : 8.02808E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 9184.2
Time prior to 1st pass: 9184.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949043490 -8.94D+02 4.40D-05 5.77D-05 9264.0
d= 0,ls=0.0,diis 2 -454.2949133024 -8.95D-06 1.40D-05 7.32D-06 9345.9
d= 0,ls=0.0,diis 3 -454.2949109142 2.39D-06 9.45D-06 3.06D-05 9427.8
d= 0,ls=0.0,diis 4 -454.2949141046 -3.19D-06 9.07D-07 8.46D-08 9509.7
d= 0,ls=0.0,diis 5 -454.2949141054 -8.16D-10 4.93D-07 8.88D-08 9591.5
Total DFT energy = -454.294914105388
One electron energy = -1488.524514796477
Coulomb energy = 655.098963150753
Exchange-Corr. energy = -60.486956650774
Nuclear repulsion energy = 439.617594191111
Numeric. integr. density = 65.999948091042
Total iterative time = 407.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911798D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044176 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911554D+01
MO Center= -1.0D+00, -2.1D+00, 4.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047178 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439525D+01
MO Center= 8.8D-01, 1.4D+00, -3.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457121 4 N s
97 0.058623 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438080D+01
MO Center= 9.0D-01, -8.8D-01, -6.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457104 8 N s
194 0.066733 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033510D+01
MO Center= 1.7D+00, 2.7D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076046 6 C s 132 0.026751 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030183D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452865 10 C s
233 0.063040 10 C s 229 0.029126 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025847D+01
MO Center= -5.0D-01, 1.4D+00, 4.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565193 3 C s 60 0.452710 3 C s
68 0.056789 3 C s 64 0.032931 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020956D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565163 2 C s 31 0.452626 2 C s
39 0.057176 2 C s 43 -0.051863 2 C s
14 0.047231 1 C s 35 0.033905 2 C s
44 0.025206 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018603D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057043 1 C s 6 0.037579 1 C s
14 0.035327 1 C s 43 -0.035173 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091554D+00
MO Center= 1.6D+00, 9.3D-02, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331902 7 O s 132 0.246722 6 C s
165 0.220081 7 O s 190 0.196116 8 N s
93 0.186898 4 N s 258 0.129648 11 O s
157 -0.114641 7 O s 136 0.111915 6 C s
128 -0.107318 6 C s 229 0.106263 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059760D+00
MO Center= -2.4D-01, -1.3D+00, 1.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409598 11 O s 262 0.298904 11 O s
229 0.212572 10 C s 161 -0.185398 7 O s
165 -0.147110 7 O s 254 -0.141911 11 O s
233 0.106721 10 C s 225 -0.096516 10 C s
253 -0.092146 11 O s 260 0.091815 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923632D-01
MO Center= 1.0D+00, 7.3D-01, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366470 4 N s 161 -0.281039 7 O s
165 -0.195744 7 O s 64 0.162859 3 C s
97 0.149129 4 N s 89 -0.123323 4 N s
258 -0.121974 11 O s 133 -0.121338 6 C px
190 0.121839 8 N s 129 -0.097737 6 C px
Vector 13 Occ=2.000000D+00 E=-9.402952D-01
MO Center= 7.3D-01, -3.7D-01, -5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420214 8 N s 93 -0.226445 4 N s
194 0.195598 8 N s 258 -0.176060 11 O s
186 -0.143705 8 N s 97 -0.124916 4 N s
262 -0.116259 11 O s 134 -0.095325 6 C py
185 -0.094230 8 N s 230 0.086850 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306480D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335350 2 C s 64 0.226946 3 C s
6 0.195415 1 C s 14 0.139813 1 C s
93 -0.139528 4 N s 39 0.137220 2 C s
43 -0.129462 2 C s 31 -0.127760 2 C s
229 0.105401 10 C s 30 -0.086097 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276234D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309680 1 C s 64 -0.263863 3 C s
132 0.162087 6 C s 94 0.140762 4 N px
10 0.119244 1 C s 2 -0.114287 1 C s
161 -0.101170 7 O s 68 -0.099459 3 C s
36 -0.094659 2 C px 90 0.094980 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914588D-01
MO Center= -3.3D-01, 1.5D-01, 2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209544 10 C s 6 0.202488 1 C s
35 -0.120715 2 C s 64 0.113419 3 C s
95 0.113851 4 N py 190 0.112868 8 N s
191 0.110831 8 N px 215 0.110326 9 H s
231 -0.099198 10 C py 132 -0.094336 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756717D-01
MO Center= 5.9D-01, 5.9D-04, -3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234486 6 C s 229 -0.213815 10 C s
191 0.168243 8 N px 258 0.146806 11 O s
192 0.142575 8 N py 95 -0.135050 4 N py
64 0.129111 3 C s 262 0.127038 11 O s
118 -0.122851 5 H s 187 0.111428 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842678D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218723 4 N px 35 0.198293 2 C s
65 -0.187865 3 C px 90 0.148158 4 N px
6 -0.137200 1 C s 61 -0.132091 3 C px
118 0.123862 5 H s 98 0.101293 4 N px
191 0.099776 8 N px 215 0.099215 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777931D-01
MO Center= -3.3D-02, 1.4D-01, 5.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165632 6 C py 230 0.164990 10 C px
95 -0.163390 4 N py 37 0.159129 2 C py
191 -0.144083 8 N px 130 0.114193 6 C py
91 -0.111950 4 N py 226 0.112148 10 C px
64 0.109964 3 C s 33 0.109303 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337146D-01
MO Center= 4.0D-01, 3.4D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215510 8 N py 215 -0.176237 9 H s
66 0.149050 3 C py 188 0.147786 8 N py
313 0.136525 15 H s 214 -0.129326 9 H s
95 0.125088 4 N py 65 -0.110112 3 C px
312 0.109370 15 H s 118 0.108764 5 H s
Vector 21 Occ=2.000000D+00 E=-4.948307D-01
MO Center= 7.3D-01, 1.2D-01, -4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198344 6 C pz 96 0.173598 4 N pz
193 0.173589 8 N pz 197 0.141915 8 N pz
100 0.140506 4 N pz 131 0.131716 6 C pz
232 0.126408 10 C pz 164 0.123687 7 O pz
92 0.114015 4 N pz 189 0.114028 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854952D-01
MO Center= -9.3D-02, 1.2D-01, 8.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179393 11 O s 262 -0.179078 11 O s
66 0.172024 3 C py 260 0.165886 11 O py
229 0.146723 10 C s 313 0.139532 15 H s
62 0.125975 3 C py 165 -0.124952 7 O s
132 0.120266 6 C s 95 -0.119028 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548225D-01
MO Center= 1.9D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299399 7 O px 165 0.291715 7 O s
161 0.227177 7 O s 158 0.215182 7 O px
133 -0.205674 6 C px 166 0.195013 7 O px
129 -0.140756 6 C px 14 0.137087 1 C s
132 -0.130547 6 C s 43 -0.116896 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414681D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243585 11 O s 260 0.233296 11 O py
231 -0.181128 10 C py 258 -0.173866 11 O s
256 0.167173 11 O py 264 0.150520 11 O py
259 0.146406 11 O px 8 0.130510 1 C py
227 -0.122958 10 C py 255 0.104216 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386272D-01
MO Center= -1.4D+00, -5.4D-02, 8.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218306 1 C pz 5 0.155917 1 C pz
303 -0.151700 14 H s 293 0.147172 13 H s
13 0.137445 1 C pz 135 -0.129765 6 C pz
38 0.118249 2 C pz 164 -0.116593 7 O pz
302 -0.107182 14 H s 232 0.104492 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180198D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249147 1 C px 36 -0.239746 2 C px
3 0.171431 1 C px 32 -0.162620 2 C px
40 -0.139913 2 C px 11 0.138185 1 C px
35 0.108890 2 C s 94 -0.102383 4 N px
230 0.093327 10 C px 43 0.092525 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102596D-01
MO Center= -7.3D-01, -6.1D-01, 3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212258 11 O pz 232 0.200396 10 C pz
265 0.176655 11 O pz 96 -0.146778 4 N pz
257 0.144655 11 O pz 9 -0.143491 1 C pz
193 0.137780 8 N pz 228 0.134523 10 C pz
236 0.121656 10 C pz 100 -0.118531 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012073D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245188 1 C py 283 0.218066 12 H s
4 0.176275 1 C py 282 0.154705 12 H s
12 0.151338 1 C py 231 0.131289 10 C py
284 0.122016 12 H s 293 -0.109074 13 H s
37 -0.107867 2 C py 259 -0.105906 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718108D-01
MO Center= 4.5D-01, 6.7D-01, -2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209172 4 N pz 164 -0.201564 7 O pz
67 0.194536 3 C pz 100 0.180245 4 N pz
168 -0.169113 7 O pz 71 0.138765 3 C pz
92 0.137566 4 N pz 160 -0.137530 7 O pz
63 0.129036 3 C pz 135 -0.118950 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092310D-01
MO Center= 1.9D+00, -4.1D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361484 7 O py 167 0.324220 7 O py
159 0.251108 7 O py 151 0.150300 6 C dxy
259 -0.129929 11 O px 190 0.129056 8 N s
263 -0.115865 11 O px 260 0.104883 11 O py
255 -0.090691 11 O px 264 0.089551 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009510D-01
MO Center= 7.9D-01, -9.2D-01, -6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304439 8 N pz 197 0.281059 8 N pz
261 -0.239152 11 O pz 164 -0.215679 7 O pz
265 -0.209400 11 O pz 189 0.201008 8 N pz
168 -0.187651 7 O pz 257 -0.163340 11 O pz
160 -0.147513 7 O pz 201 0.075336 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809234D-01
MO Center= -2.1D-01, -1.4D+00, -8.6D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327316 11 O px 263 0.305742 11 O px
255 0.228022 11 O px 163 0.182567 7 O py
167 0.171213 7 O py 260 -0.154448 11 O py
264 -0.143513 11 O py 191 0.127888 8 N px
159 0.126321 7 O py 256 -0.106824 11 O py
Vector 33 Occ=2.000000D+00 E=-2.559085D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243314 2 C pz 96 -0.226897 4 N pz
100 -0.228028 4 N pz 42 0.208136 2 C pz
71 0.163651 3 C pz 34 0.160381 2 C pz
67 0.160490 3 C pz 164 0.159576 7 O pz
92 -0.150707 4 N pz 168 0.146819 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.693727D-02
MO Center= -5.0D-01, 2.3D-01, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.584060 2 C pz 75 -0.549779 3 C pz
71 -0.408227 3 C pz 236 0.281416 10 C pz
67 -0.264548 3 C pz 42 0.243470 2 C pz
104 0.222935 4 N pz 232 0.208193 10 C pz
17 -0.193884 1 C pz 265 -0.186660 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.469054D-02
MO Center= -9.4D-03, 2.9D+00, 2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.427459 1 C s 315 -2.393103 15 H s
237 1.648309 10 C s 74 1.519218 3 C py
43 -1.396382 2 C s 120 -1.056512 5 H s
44 0.986662 2 C px 72 0.612498 3 C s
239 0.605124 10 C py 73 -0.549349 3 C px
Vector 36 Occ=0.000000D+00 E=-5.695331D-03
MO Center= 8.9D-01, 2.1D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626489 2 C pz 139 0.534523 6 C pz
135 0.333583 6 C pz 75 -0.325639 3 C pz
240 -0.318325 10 C pz 236 -0.303221 10 C pz
168 -0.251147 7 O pz 131 0.220143 6 C pz
172 -0.214350 7 O pz 42 0.209881 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.201973D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.720246 1 C s 43 -4.964164 2 C s
237 2.687057 10 C s 285 -1.594394 12 H s
305 -1.225552 14 H s 295 -1.212977 13 H s
120 1.161648 5 H s 72 -1.046092 3 C s
239 0.901608 10 C py 44 0.834837 2 C px
Vector 38 Occ=0.000000D+00 E= 4.482556D-03
MO Center= 5.9D-01, -7.3D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847567 2 C s 217 -1.645004 9 H s
315 1.638406 15 H s 101 1.478622 4 N s
14 -1.357696 1 C s 140 -1.356004 6 C s
44 -1.334191 2 C px 237 -1.108056 10 C s
285 1.098016 12 H s 238 0.848805 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561872D-02
MO Center= -3.1D-01, 3.3D-01, -3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.818553 1 C s 43 -3.695144 2 C s
315 3.257149 15 H s 217 1.984042 9 H s
120 -1.891233 5 H s 72 -1.688118 3 C s
74 -1.612456 3 C py 305 -1.588968 14 H s
295 -1.399412 13 H s 198 1.192944 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830629D-02
MO Center= -1.6D+00, 2.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.970678 13 H s 305 -1.927824 14 H s
75 1.128025 3 C pz 46 -0.983710 2 C pz
240 0.548738 10 C pz 143 0.544650 6 C pz
104 -0.428813 4 N pz 43 0.376154 2 C s
201 -0.334655 8 N pz 17 -0.310518 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.742421D-02
MO Center= -1.2D+00, 7.7D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.080472 1 C s 43 -10.032925 2 C s
237 4.992627 10 C s 44 3.238169 2 C px
315 3.133295 15 H s 285 -3.097948 12 H s
15 2.495013 1 C px 45 2.231610 2 C py
72 -2.057137 3 C s 101 -2.061822 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655273D-02
MO Center= -7.3D-01, 3.6D-01, 9.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.371723 1 C s 285 4.082692 12 H s
43 -3.904772 2 C s 237 3.145160 10 C s
315 -2.436177 15 H s 44 2.313720 2 C px
198 -1.851120 8 N s 15 1.775731 1 C px
295 -1.641378 13 H s 305 -1.463495 14 H s
Vector 43 Occ=0.000000D+00 E= 5.322001D-02
MO Center= -1.2D+00, 1.8D-01, 2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.203320 14 H s 295 3.151300 13 H s
46 1.741402 2 C pz 17 -1.728200 1 C pz
75 -1.308501 3 C pz 240 -1.002425 10 C pz
143 -0.980301 6 C pz 201 0.581317 8 N pz
104 0.401581 4 N pz 71 0.170181 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.809377D-02
MO Center= -4.5D-01, 2.9D-01, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.534886 1 C pz 295 -1.350591 13 H s
75 1.276418 3 C pz 305 1.087446 14 H s
143 -0.947777 6 C pz 240 -0.834278 10 C pz
46 -0.815013 2 C pz 315 -0.553247 15 H s
285 0.403868 12 H s 43 0.371670 2 C s
Vector 45 Occ=0.000000D+00 E= 7.218673D-02
MO Center= 5.1D-01, 2.9D-01, -1.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.749547 15 H s 43 5.350172 2 C s
285 4.130161 12 H s 72 3.141506 3 C s
74 3.106102 3 C py 101 -2.789760 4 N s
141 -2.743860 6 C px 14 -2.379768 1 C s
44 -1.634506 2 C px 198 -1.548722 8 N s
Vector 46 Occ=0.000000D+00 E= 7.381261D-02
MO Center= -6.2D-01, 7.7D-01, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.077665 2 C s 14 -18.218165 1 C s
237 -8.585954 10 C s 44 -8.384391 2 C px
72 6.027117 3 C s 15 -4.899095 1 C px
73 3.169168 3 C px 45 -3.068717 2 C py
101 -3.078925 4 N s 140 2.893956 6 C s
Vector 47 Occ=0.000000D+00 E= 8.234112D-02
MO Center= -1.1D+00, 9.4D-01, 8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.711134 1 C s 43 -15.586122 2 C s
237 8.938543 10 C s 44 7.708668 2 C px
315 -7.632210 15 H s 74 7.168599 3 C py
15 5.504110 1 C px 239 5.221602 10 C py
140 -5.087358 6 C s 45 2.140432 2 C py
Vector 48 Occ=0.000000D+00 E= 9.323631D-02
MO Center= -5.7D-01, 1.8D+00, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.939078 6 C s 315 -4.877363 15 H s
74 4.507357 3 C py 73 -3.025879 3 C px
120 -2.791156 5 H s 101 -2.391596 4 N s
72 2.257142 3 C s 238 -1.927074 10 C px
237 1.850564 10 C s 44 1.678369 2 C px
Vector 49 Occ=0.000000D+00 E= 9.831628D-02
MO Center= -7.8D-01, 2.8D-01, 3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.925826 1 C pz 46 -1.084496 2 C pz
294 -1.020110 13 H s 304 0.991329 14 H s
295 -0.939753 13 H s 305 0.786293 14 H s
236 -0.446363 10 C pz 139 -0.408496 6 C pz
13 0.382172 1 C pz 201 0.382422 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085282D-01
MO Center= 7.1D-02, -4.2D-01, -2.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.847143 8 N s 73 6.999773 3 C px
101 -7.023244 4 N s 43 5.538220 2 C s
14 -5.241553 1 C s 140 -5.224954 6 C s
237 -4.991101 10 C s 120 -4.130543 5 H s
45 4.079153 2 C py 217 3.176826 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127177D-01
MO Center= 7.4D-02, -5.2D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.893507 14 H s 295 -2.681679 13 H s
240 2.665064 10 C pz 143 -1.678904 6 C pz
17 1.657300 1 C pz 46 -1.541333 2 C pz
75 0.889955 3 C pz 14 -0.602702 1 C s
43 0.478964 2 C s 269 -0.449970 11 O pz
Vector 52 Occ=0.000000D+00 E= 1.141720D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.059884 1 C s 43 -9.384481 2 C s
238 -6.301138 10 C px 285 -4.028452 12 H s
237 3.904991 10 C s 217 3.745221 9 H s
198 3.662018 8 N s 45 3.515612 2 C py
295 -2.661198 13 H s 305 -2.477208 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198403D-01
MO Center= 2.8D-01, 3.4D-01, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.173865 1 C s 140 -7.447426 6 C s
73 6.119025 3 C px 237 4.632071 10 C s
141 4.285241 6 C px 142 -4.240964 6 C py
74 3.405632 3 C py 72 2.836027 3 C s
315 -2.679526 15 H s 266 -2.162980 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223423D-01
MO Center= -1.1D+00, 5.8D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.564084 1 C pz 295 -4.199208 13 H s
305 4.190516 14 H s 46 -1.445174 2 C pz
43 -1.296874 2 C s 143 1.172822 6 C pz
75 -0.895925 3 C pz 140 0.891804 6 C s
304 0.850874 14 H s 294 -0.819900 13 H s
Vector 55 Occ=0.000000D+00 E= 1.266769D-01
MO Center= -3.3D-01, -4.0D-01, 4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.495184 2 C s 14 -13.811113 1 C s
238 9.513067 10 C px 45 -9.223186 2 C py
44 -7.660254 2 C px 142 5.402140 6 C py
72 4.614740 3 C s 15 -4.329471 1 C px
285 -3.826019 12 H s 237 -3.261915 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334923D-01
MO Center= 1.6D-01, -2.0D-01, -2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.372644 1 C s 140 -7.640591 6 C s
315 4.399865 15 H s 73 4.330591 3 C px
141 4.351995 6 C px 237 4.106224 10 C s
120 -3.540068 5 H s 238 3.377237 10 C px
16 -3.209912 1 C py 305 -2.998795 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417796D-01
MO Center= 8.6D-02, 8.8D-01, 1.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.883131 2 C s 14 -11.117095 1 C s
315 -8.829603 15 H s 72 8.682692 3 C s
74 5.493249 3 C py 103 -5.350692 4 N py
217 -4.144068 9 H s 68 -3.923145 3 C s
142 -3.663333 6 C py 285 3.448301 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442146D-01
MO Center= -9.9D-01, -4.7D-02, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.752310 2 C pz 240 -3.564127 10 C pz
75 -3.227256 3 C pz 17 -2.490348 1 C pz
143 0.718669 6 C pz 44 0.594484 2 C px
42 -0.449866 2 C pz 295 0.382452 13 H s
305 -0.349204 14 H s 269 0.285133 11 O pz
Vector 59 Occ=0.000000D+00 E= 1.532996D-01
MO Center= -1.4D+00, 4.1D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.448998 2 C s 14 11.738316 1 C s
140 7.790933 6 C s 285 -6.692832 12 H s
16 4.798439 1 C py 73 4.636264 3 C px
72 -4.439050 3 C s 315 3.912067 15 H s
101 -3.094253 4 N s 237 2.865031 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616626D-01
MO Center= -9.2D-01, 7.9D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.982265 12 H s 43 6.928259 2 C s
315 6.582486 15 H s 74 -6.439788 3 C py
14 -5.710582 1 C s 140 -5.488159 6 C s
15 -4.888133 1 C px 142 -4.095046 6 C py
101 3.855250 4 N s 102 3.586722 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728656D-01
MO Center= -6.8D-01, -2.3D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.755540 2 C s 14 -21.166226 1 C s
44 -11.355784 2 C px 237 -10.340729 10 C s
239 -6.705411 10 C py 15 -5.837510 1 C px
140 5.601295 6 C s 72 5.450300 3 C s
142 -5.393013 6 C py 74 -4.087989 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738340D-01
MO Center= -1.5D+00, 1.2D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.352637 14 H s 43 5.229764 2 C s
295 5.005906 13 H s 14 -4.271392 1 C s
17 -4.090530 1 C pz 44 -2.580602 2 C px
237 -2.213549 10 C s 104 -2.020909 4 N pz
46 1.993222 2 C pz 240 -1.886841 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810379D-01
MO Center= -5.0D-01, -1.3D-01, -7.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.372378 1 C s 43 -11.403997 2 C s
238 8.721481 10 C px 45 7.242539 2 C py
198 -6.956805 8 N s 15 6.298728 1 C px
16 -5.873798 1 C py 237 5.229697 10 C s
285 5.113980 12 H s 142 -3.677954 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963154D-01
MO Center= -5.1D-01, 4.0D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.605880 2 C s 14 39.037798 1 C s
44 21.617217 2 C px 237 20.203057 10 C s
15 8.746333 1 C px 45 7.097181 2 C py
238 -6.667588 10 C px 72 -6.555020 3 C s
239 6.434786 10 C py 101 -4.957528 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979855D-01
MO Center= 4.7D-01, 4.5D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.558053 4 N s 140 -7.360600 6 C s
198 6.925085 8 N s 14 -6.327519 1 C s
136 -5.213420 6 C s 43 5.162743 2 C s
73 -4.729446 3 C px 74 4.435180 3 C py
315 -4.149294 15 H s 39 3.149535 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999611D-01
MO Center= -1.2D+00, 9.2D-02, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.488151 2 C s 14 4.456036 1 C s
44 2.527474 2 C px 237 2.408047 10 C s
294 -2.288253 13 H s 304 2.201995 14 H s
75 -2.022025 3 C pz 240 1.785371 10 C pz
104 1.626102 4 N pz 201 -1.569044 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055631D-01
MO Center= -1.4D+00, 1.9D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.370302 1 C s 43 -67.314063 2 C s
237 31.708333 10 C s 44 29.065461 2 C px
15 14.796485 1 C px 72 -14.219437 3 C s
45 13.273079 2 C py 140 -11.608990 6 C s
239 5.302882 10 C py 199 5.151934 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117816D-01
MO Center= -2.0D-02, 2.7D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.949503 6 C s 14 14.945937 1 C s
238 11.431432 10 C px 73 9.877870 3 C px
237 7.308043 10 C s 72 6.699153 3 C s
15 6.145872 1 C px 198 -6.085526 8 N s
74 5.947441 3 C py 102 5.657199 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126917D-01
MO Center= 8.7D-01, -1.3D-01, -5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.049564 8 N pz 46 2.624732 2 C pz
240 -2.415726 10 C pz 104 2.379549 4 N pz
143 -2.070827 6 C pz 75 -1.862335 3 C pz
295 1.536569 13 H s 14 -1.504969 1 C s
305 -1.430298 14 H s 43 1.097473 2 C s
Vector 70 Occ=0.000000D+00 E= 2.345379D-01
MO Center= 3.3D-02, 7.7D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.804738 1 C s 43 -20.357000 2 C s
140 -17.202280 6 C s 73 8.509796 3 C px
44 6.743711 2 C px 45 6.746005 2 C py
15 6.612407 1 C px 72 -6.215582 3 C s
198 6.106305 8 N s 315 5.931900 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409058D-01
MO Center= 1.0D-01, 1.0D-01, 6.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.072471 4 N s 74 5.850715 3 C py
315 -5.280029 15 H s 14 -5.220469 1 C s
73 -4.939309 3 C px 136 -3.982089 6 C s
45 -3.668731 2 C py 238 -2.369015 10 C px
198 2.173164 8 N s 43 1.883802 2 C s
Vector 72 Occ=0.000000D+00 E= 2.437970D-01
MO Center= -4.8D-01, -1.3D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.611361 1 C s 43 -21.502372 2 C s
73 8.409427 3 C px 44 7.741284 2 C px
45 7.623954 2 C py 237 7.332126 10 C s
140 -6.560096 6 C s 200 -6.441374 8 N py
15 6.349241 1 C px 238 -5.992529 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610260D-01
MO Center= -7.6D-02, 3.7D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.933447 2 C s 14 -12.496304 1 C s
140 -8.699402 6 C s 238 6.763418 10 C px
198 -5.850345 8 N s 237 -5.665582 10 C s
74 -5.358370 3 C py 44 -4.596018 2 C px
285 4.282420 12 H s 72 3.842695 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630874D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.254740 2 C pz 240 -1.997598 10 C pz
172 1.889106 7 O pz 143 -1.836315 6 C pz
17 -1.537254 1 C pz 295 1.291005 13 H s
269 1.237682 11 O pz 305 -1.202683 14 H s
201 1.049354 8 N pz 74 -0.626091 3 C py
Vector 75 Occ=0.000000D+00 E= 2.714984D-01
MO Center= 6.9D-01, -2.4D-01, -2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.682459 2 C s 14 -15.165546 1 C s
44 -12.191319 2 C px 198 9.815716 8 N s
237 -9.475036 10 C s 238 6.924824 10 C px
45 -6.439764 2 C py 101 -6.333042 4 N s
140 -5.610481 6 C s 73 5.111164 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865785D-01
MO Center= 8.6D-01, 7.0D-01, -4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.231821 4 N s 198 -10.004808 8 N s
238 6.928146 10 C px 74 -6.202799 3 C py
72 -6.063115 3 C s 73 -5.346921 3 C px
315 5.217730 15 H s 43 -4.411522 2 C s
102 -3.629246 4 N px 103 3.642456 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982281D-01
MO Center= 5.0D-01, 8.5D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.964002 8 N s 74 -13.313135 3 C py
315 11.138171 15 H s 14 -9.635822 1 C s
103 8.757391 4 N py 237 -7.848513 10 C s
238 -6.021358 10 C px 45 4.799049 2 C py
119 -4.520884 5 H s 142 4.347935 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031589D-01
MO Center= -4.5D-01, -7.9D-01, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.364807 1 C s 238 8.954885 10 C px
198 -6.627058 8 N s 74 5.786554 3 C py
216 5.358326 9 H s 200 4.919784 8 N py
237 4.689371 10 C s 15 4.661268 1 C px
199 -4.452749 8 N px 239 4.419846 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043278D-01
MO Center= -2.1D-01, -1.3D+00, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.977264 3 C px 140 -9.876522 6 C s
14 9.329715 1 C s 101 -8.398716 4 N s
45 8.011504 2 C py 233 -6.106559 10 C s
239 -6.116435 10 C py 136 -5.717466 6 C s
200 5.455046 8 N py 141 5.316700 6 C px
Vector 80 Occ=0.000000D+00 E= 3.177237D-01
MO Center= 8.7D-02, -8.1D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.370572 2 C px 43 -5.036991 2 C s
101 -4.541833 4 N s 240 -4.125517 10 C pz
140 -3.950455 6 C s 14 3.745971 1 C s
10 -3.434945 1 C s 103 -3.066099 4 N py
119 2.828267 5 H s 15 2.803537 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187646D-01
MO Center= -1.9D-01, -1.4D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.768040 2 C px 43 -8.162216 2 C s
101 -6.579271 4 N s 140 -5.557294 6 C s
14 5.335995 1 C s 10 -5.080808 1 C s
103 -4.817672 4 N py 119 4.455007 5 H s
15 4.070475 1 C px 237 3.673523 10 C s
Vector 82 Occ=0.000000D+00 E= 3.284097D-01
MO Center= 1.4D-01, 1.4D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.362753 1 C s 43 -16.776964 2 C s
237 9.327069 10 C s 142 7.851080 6 C py
199 6.503703 8 N px 72 -5.538232 3 C s
102 -5.241015 4 N px 39 -4.351631 2 C s
10 3.877299 1 C s 103 -3.853386 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412322D-01
MO Center= 1.2D+00, -8.8D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.531925 1 C s 140 -25.907545 6 C s
43 -22.493363 2 C s 44 19.543515 2 C px
237 18.448994 10 C s 141 11.134647 6 C px
15 6.631365 1 C px 45 5.577066 2 C py
39 -4.452526 2 C s 238 4.233194 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575092D-01
MO Center= 3.3D-01, -9.6D-02, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.889789 2 C s 14 -15.144262 1 C s
238 12.167431 10 C px 72 7.972149 3 C s
140 -6.651901 6 C s 102 5.806957 4 N px
44 -5.743555 2 C px 200 5.424029 8 N py
169 -5.333554 7 O s 74 5.214602 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645118D-01
MO Center= -5.0D-01, -4.7D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.907592 11 O s 74 7.748658 3 C py
200 -7.136637 8 N py 14 6.802132 1 C s
198 5.644537 8 N s 103 -5.537353 4 N py
45 -5.483906 2 C py 216 -5.361167 9 H s
237 5.009951 10 C s 142 4.922381 6 C py
Vector 86 Occ=0.000000D+00 E= 3.702189D-01
MO Center= 1.6D-01, -3.0D-01, -3.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.386105 2 C s 14 -14.896376 1 C s
103 -9.739465 4 N py 44 -9.355961 2 C px
200 -8.321156 8 N py 237 -7.863365 10 C s
45 -6.543869 2 C py 238 6.196394 10 C px
72 5.753167 3 C s 198 -5.345615 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959072D-01
MO Center= 2.5D-01, -2.4D-01, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.178640 2 C s 74 -6.936251 3 C py
169 -5.992264 7 O s 73 5.655605 3 C px
315 5.547688 15 H s 44 -5.371669 2 C px
239 -5.055259 10 C py 266 -4.634570 11 O s
198 3.870152 8 N s 39 -3.709495 2 C s
Vector 88 Occ=0.000000D+00 E= 4.205906D-01
MO Center= 2.5D-01, -4.1D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.909458 2 C s 14 36.544451 1 C s
44 17.350305 2 C px 237 16.472868 10 C s
169 10.538179 7 O s 72 -9.492097 3 C s
15 7.997469 1 C px 140 -7.786078 6 C s
45 6.615924 2 C py 266 -5.849991 11 O s
Vector 89 Occ=0.000000D+00 E= 4.238538D-01
MO Center= -2.0D+00, 4.9D-01, 8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.469021 2 C s 14 -6.769195 1 C s
44 -3.329860 2 C px 17 -3.098997 1 C pz
237 -3.057343 10 C s 305 -2.081339 14 H s
72 1.984023 3 C s 295 1.977502 13 H s
294 1.889568 13 H s 304 -1.853065 14 H s
Vector 90 Occ=0.000000D+00 E= 4.478074D-01
MO Center= -7.3D-01, 4.4D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.939591 2 C s 14 -9.300342 1 C s
68 -8.802398 3 C s 233 8.800210 10 C s
72 6.598533 3 C s 101 6.450066 4 N s
198 -5.604027 8 N s 39 5.402438 2 C s
44 -5.184090 2 C px 103 -4.859659 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539459D-01
MO Center= -1.1D+00, -2.0D-01, 7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.365518 1 C s 43 -47.359822 2 C s
237 23.413961 10 C s 44 20.415403 2 C px
140 -11.912902 6 C s 15 11.341616 1 C px
45 10.849736 2 C py 39 9.381321 2 C s
72 -7.910894 3 C s 68 -7.198585 3 C s
Vector 92 Occ=0.000000D+00 E= 4.617488D-01
MO Center= 6.1D-01, 2.2D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.211348 3 C s 199 7.678194 8 N px
233 7.231646 10 C s 10 -5.465511 1 C s
102 4.402669 4 N px 73 4.242461 3 C px
266 3.944428 11 O s 119 -3.892433 5 H s
40 -3.703147 2 C px 140 -3.570880 6 C s
Vector 93 Occ=0.000000D+00 E= 4.711937D-01
MO Center= -1.1D+00, 4.4D-01, 6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.929053 1 C pz 295 -1.454644 13 H s
68 -1.445384 3 C s 305 1.308750 14 H s
294 -0.987969 13 H s 304 0.879269 14 H s
198 -0.806531 8 N s 136 0.792935 6 C s
75 -0.760401 3 C pz 13 -0.694328 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.878073D-01
MO Center= -2.0D+00, 9.5D-03, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.055227 1 C s 43 -12.432299 2 C s
238 -6.785653 10 C px 136 -6.745963 6 C s
266 -5.783240 11 O s 237 5.281116 10 C s
233 4.924580 10 C s 16 4.643835 1 C py
44 4.512427 2 C px 285 -4.375229 12 H s
Vector 95 Occ=0.000000D+00 E= 5.078432D-01
MO Center= -6.6D-01, 2.5D-01, 9.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.661039 2 C s 39 6.229077 2 C s
102 3.895764 4 N px 140 -3.879454 6 C s
238 3.849389 10 C px 73 3.716043 3 C px
69 3.564701 3 C px 101 -3.216160 4 N s
44 -3.147867 2 C px 41 2.977446 2 C py
Vector 96 Occ=0.000000D+00 E= 5.184385D-01
MO Center= -1.7D+00, 9.2D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.269740 2 C pz 17 -2.369696 1 C pz
13 2.294635 1 C pz 305 -2.100804 14 H s
295 2.030677 13 H s 304 1.698800 14 H s
43 -1.637185 2 C s 240 -1.620818 10 C pz
294 -1.240743 13 H s 44 0.991766 2 C px
Vector 97 Occ=0.000000D+00 E= 5.237721D-01
MO Center= -9.6D-01, 1.2D+00, 3.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.768304 3 C pz 43 1.754293 2 C s
14 -1.487122 1 C s 304 1.450242 14 H s
294 -1.330764 13 H s 75 -1.137518 3 C pz
13 0.888707 1 C pz 44 -0.765980 2 C px
67 -0.737444 3 C pz 143 0.737680 6 C pz
Vector 98 Occ=0.000000D+00 E= 5.301798D-01
MO Center= -4.6D-01, 1.2D-01, 4.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.017099 2 C s 14 -18.564311 1 C s
44 -11.675935 2 C px 136 -10.020149 6 C s
237 -9.005716 10 C s 45 -6.746440 2 C py
140 -6.522896 6 C s 200 6.548572 8 N py
101 6.452228 4 N s 198 6.453712 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362208D-01
MO Center= -5.4D-01, 8.8D-01, 6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.411715 10 C s 73 -9.088409 3 C px
101 8.554870 4 N s 140 7.863834 6 C s
68 -7.470788 3 C s 198 -7.313550 8 N s
136 6.211224 6 C s 314 -4.921284 15 H s
45 -4.734229 2 C py 103 4.652534 4 N py
Vector 100 Occ=0.000000D+00 E= 5.574002D-01
MO Center= -2.2D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.393308 2 C s 10 -19.179839 1 C s
14 -18.998330 1 C s 237 -10.084959 10 C s
44 -8.150928 2 C px 101 -6.131935 4 N s
72 6.056620 3 C s 6 5.978146 1 C s
68 5.068450 3 C s 239 -4.841389 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659885D-01
MO Center= -2.3D-01, -1.2D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.967482 2 C s 14 -11.621223 1 C s
101 -10.019488 4 N s 44 -9.412532 2 C px
198 -8.670819 8 N s 238 7.796375 10 C px
68 6.344247 3 C s 72 6.260997 3 C s
233 5.864212 10 C s 200 5.596511 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734494D-01
MO Center= -7.9D-01, -3.8D-01, 4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.094554 1 C pz 295 2.015390 13 H s
305 -1.966063 14 H s 236 1.363713 10 C pz
304 1.351271 14 H s 294 -1.313798 13 H s
46 -1.109464 2 C pz 139 -1.059007 6 C pz
17 -0.803836 1 C pz 28 -0.740417 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.839243D-01
MO Center= -4.8D-01, -6.3D-02, 1.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.450536 1 C pz 46 -1.637514 2 C pz
139 1.567465 6 C pz 304 1.529057 14 H s
294 -1.388717 13 H s 295 1.287901 13 H s
305 -1.279293 14 H s 43 -1.116555 2 C s
75 0.950771 3 C pz 240 0.948336 10 C pz
Vector 104 Occ=0.000000D+00 E= 5.916800D-01
MO Center= -1.3D+00, -1.3D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.210340 10 C s 198 -8.004567 8 N s
39 -6.924839 2 C s 12 3.345008 1 C py
136 3.217520 6 C s 238 2.950795 10 C px
229 -2.836645 10 C s 194 -2.651857 8 N s
140 2.241099 6 C s 284 -2.119364 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002517D-01
MO Center= -7.8D-01, 1.7D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.100199 3 C s 74 10.620575 3 C py
101 -8.412700 4 N s 14 7.713249 1 C s
237 7.750330 10 C s 140 7.247840 6 C s
43 -7.196900 2 C s 314 -6.894836 15 H s
315 -6.390412 15 H s 136 5.517244 6 C s
Vector 106 Occ=0.000000D+00 E= 6.113327D-01
MO Center= 2.0D-01, 2.2D-01, -9.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.504126 10 C pz 139 1.198928 6 C pz
42 -0.772019 2 C pz 104 -0.676002 4 N pz
102 0.669871 4 N px 154 0.656401 6 C dyz
199 -0.615990 8 N px 142 -0.561041 6 C py
84 -0.515491 3 C dxz 201 -0.504335 8 N pz
Vector 107 Occ=0.000000D+00 E= 6.141836D-01
MO Center= -4.9D-01, 1.1D-01, 4.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.784551 6 C s 14 15.499453 1 C s
43 -15.518063 2 C s 39 -9.659022 2 C s
198 -8.172393 8 N s 237 7.888794 10 C s
10 7.217952 1 C s 45 6.296508 2 C py
101 -5.763675 4 N s 44 5.346225 2 C px
Vector 108 Occ=0.000000D+00 E= 6.236675D-01
MO Center= -8.1D-01, 3.3D-01, 3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.029125 2 C pz 42 1.866144 2 C pz
43 1.310710 2 C s 236 -1.191507 10 C pz
14 -1.124127 1 C s 17 0.916563 1 C pz
240 0.800698 10 C pz 13 -0.787142 1 C pz
75 0.787579 3 C pz 136 -0.734121 6 C s
Vector 109 Occ=0.000000D+00 E= 6.324445D-01
MO Center= 8.4D-01, 4.8D-01, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.548829 2 C s 14 -13.879566 1 C s
199 -8.435712 8 N px 136 -8.389280 6 C s
102 7.711011 4 N px 237 -7.337937 10 C s
142 -7.223173 6 C py 44 -7.132497 2 C px
72 6.916309 3 C s 198 -5.871004 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414595D-01
MO Center= 7.4D-01, 2.6D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.416113 6 C s 39 9.949875 2 C s
10 -9.849582 1 C s 14 -8.304117 1 C s
140 7.682250 6 C s 169 -5.749542 7 O s
132 -5.611967 6 C s 238 -4.089595 10 C px
200 -3.539623 8 N py 304 3.412250 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568513D-01
MO Center= 1.6D-01, 1.2D-01, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.245373 10 C s 43 12.679295 2 C s
68 9.005847 3 C s 101 -7.964187 4 N s
238 7.028826 10 C px 72 5.001388 3 C s
198 -4.508200 8 N s 229 -4.419665 10 C s
44 -4.392546 2 C px 199 4.145050 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692847D-01
MO Center= -5.9D-01, -2.7D-01, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.415396 2 C s 10 9.334735 1 C s
266 -6.373692 11 O s 74 5.807500 3 C py
233 5.821357 10 C s 40 4.735390 2 C px
45 -4.001427 2 C py 68 3.951618 3 C s
234 -3.765048 10 C px 314 -3.638623 15 H s
Vector 113 Occ=0.000000D+00 E= 6.841528D-01
MO Center= -5.0D-01, -1.0D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.439177 10 C s 39 10.941285 2 C s
14 -6.995502 1 C s 200 6.683551 8 N py
44 6.491265 2 C px 103 6.220731 4 N py
119 -5.691089 5 H s 140 -5.050093 6 C s
216 4.891858 9 H s 40 4.858984 2 C px
Vector 114 Occ=0.000000D+00 E= 6.914289D-01
MO Center= 4.0D-01, 8.9D-01, -2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.618868 2 C s 42 -1.560313 2 C pz
233 -1.406393 10 C s 44 1.305544 2 C px
13 1.290602 1 C pz 304 1.276385 14 H s
68 -1.252019 3 C s 104 1.035024 4 N pz
14 -0.920636 1 C s 75 -0.896327 3 C pz
Vector 115 Occ=0.000000D+00 E= 6.963127D-01
MO Center= -4.0D-01, 2.8D-01, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.391795 8 N py 216 7.844846 9 H s
68 7.273914 3 C s 238 6.696748 10 C px
103 6.639690 4 N py 119 -6.216492 5 H s
10 -5.706777 1 C s 101 5.583501 4 N s
44 -5.531071 2 C px 233 -5.224012 10 C s
Vector 116 Occ=0.000000D+00 E= 7.109424D-01
MO Center= 3.1D-01, -6.1D-01, -3.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.839817 2 C pz 201 1.718813 8 N pz
240 -1.548889 10 C pz 139 -1.040544 6 C pz
17 -0.981629 1 C pz 13 0.960333 1 C pz
295 0.856163 13 H s 305 -0.797364 14 H s
143 -0.749133 6 C pz 223 -0.674048 9 H pz
Vector 117 Occ=0.000000D+00 E= 7.122189D-01
MO Center= 3.4D-01, -1.1D-01, -1.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.784147 8 N s 39 7.831279 2 C s
140 -6.484389 6 C s 68 -5.617475 3 C s
101 -5.461826 4 N s 41 5.434504 2 C py
97 -4.722543 4 N s 70 4.676715 3 C py
10 -3.932911 1 C s 138 3.823734 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351126D-01
MO Center= 7.7D-01, 2.7D-01, -4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.700504 1 C s 43 -18.296697 2 C s
140 -13.669719 6 C s 237 12.867954 10 C s
44 11.236531 2 C px 198 -6.692368 8 N s
101 6.383512 4 N s 233 6.358294 10 C s
15 5.363329 1 C px 68 5.325685 3 C s
Vector 119 Occ=0.000000D+00 E= 7.512133D-01
MO Center= 8.3D-02, -6.3D-02, -3.5D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.093987 2 C s 68 -12.756361 3 C s
43 12.318223 2 C s 198 -7.463020 8 N s
40 7.399339 2 C px 103 -7.377485 4 N py
97 6.883469 4 N s 235 -6.708645 10 C py
72 5.888114 3 C s 74 5.755118 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710204D-01
MO Center= 3.9D-01, 8.8D-03, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.229919 2 C pz 201 1.137636 8 N pz
240 -1.086853 10 C pz 17 -1.065697 1 C pz
154 0.971045 6 C dyz 236 -0.810134 10 C pz
295 0.800321 13 H s 305 -0.780582 14 H s
251 0.672270 10 C dyz 71 -0.653605 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.778063D-01
MO Center= 3.4D-01, 1.2D+00, -3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.089430 4 N pz 100 -1.157613 4 N pz
42 1.104332 2 C pz 75 -1.072788 3 C pz
71 -1.028266 3 C pz 143 -0.899680 6 C pz
236 -0.755739 10 C pz 13 -0.738151 1 C pz
201 0.740136 8 N pz 96 0.679155 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918799D-01
MO Center= 4.6D-01, 6.4D-01, -1.6D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.404774 8 N s 101 14.244916 4 N s
68 -9.860593 3 C s 103 -8.767516 4 N py
97 -8.130442 4 N s 233 5.923031 10 C s
45 -5.832473 2 C py 199 5.406322 8 N px
119 5.349072 5 H s 70 5.227587 3 C py
Vector 123 Occ=0.000000D+00 E= 8.105968D-01
MO Center= 1.2D-01, -2.9D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.561713 1 C s 43 -5.864622 2 C s
10 -3.432397 1 C s 44 3.019198 2 C px
101 -2.989948 4 N s 39 2.892999 2 C s
237 2.753004 10 C s 97 2.134113 4 N s
40 -2.096444 2 C px 233 -2.037643 10 C s
Vector 124 Occ=0.000000D+00 E= 8.121632D-01
MO Center= -1.9D-01, 4.3D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.706955 1 C s 43 -15.642988 2 C s
39 9.544497 2 C s 10 -9.260995 1 C s
44 8.052129 2 C px 237 7.979743 10 C s
101 -7.427045 4 N s 97 6.090901 4 N s
233 -5.913155 10 C s 136 -5.425897 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336353D-01
MO Center= -1.6D+00, 2.2D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.885643 10 C s 42 -0.766050 2 C pz
84 -0.741554 3 C dxz 249 -0.743808 10 C dxz
198 -0.706525 8 N s 101 0.691425 4 N s
86 -0.611882 3 C dyz 97 -0.598939 4 N s
152 -0.564808 6 C dxz 14 0.555820 1 C s
Vector 126 Occ=0.000000D+00 E= 8.407073D-01
MO Center= -2.4D-01, 1.2D-01, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.357051 2 C s 233 -10.794282 10 C s
140 -6.276068 6 C s 14 6.244214 1 C s
10 -4.899850 1 C s 97 4.628477 4 N s
73 4.285007 3 C px 41 -3.862248 2 C py
169 -3.817038 7 O s 200 3.812128 8 N py
Vector 127 Occ=0.000000D+00 E= 8.585646D-01
MO Center= -2.9D-01, 6.0D-01, 1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.837027 1 C s 69 -6.943619 3 C px
39 -6.520463 2 C s 138 5.984016 6 C py
234 5.533786 10 C px 198 5.468480 8 N s
41 -5.009689 2 C py 98 -4.538912 4 N px
40 4.160898 2 C px 43 4.049681 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931200D-01
MO Center= -6.9D-01, 2.5D-01, 2.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.913969 6 C dxz 100 0.880535 4 N pz
194 -0.844515 8 N s 14 -0.686366 1 C s
10 0.657161 1 C s 249 -0.645648 10 C dxz
104 -0.636158 4 N pz 84 -0.612827 3 C dxz
291 -0.533547 12 H pz 43 0.398896 2 C s
Vector 129 Occ=0.000000D+00 E= 9.024735D-01
MO Center= 1.1D-01, -1.1D-01, 3.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.860243 8 N s 10 8.538133 1 C s
97 7.838365 4 N s 266 6.015450 11 O s
262 5.603043 11 O s 235 5.550957 10 C py
233 -4.975645 10 C s 39 -4.575359 2 C s
138 -4.439173 6 C py 234 4.216092 10 C px
Vector 130 Occ=0.000000D+00 E= 9.175180D-01
MO Center= -4.0D-01, -9.3D-02, 2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.298551 8 N s 14 5.940527 1 C s
138 4.500914 6 C py 43 -4.188705 2 C s
237 4.024942 10 C s 97 -3.673039 4 N s
233 -3.625365 10 C s 40 3.505410 2 C px
234 -3.456716 10 C px 199 3.097074 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470321D-01
MO Center= 8.8D-02, -2.7D-01, -6.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.268939 1 C s 43 -12.970406 2 C s
194 12.331847 8 N s 39 -9.771007 2 C s
234 -8.784825 10 C px 136 -7.673627 6 C s
137 7.512188 6 C px 140 -6.912465 6 C s
44 6.873711 2 C px 10 6.681890 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674600D-01
MO Center= -1.2D+00, 5.2D-01, 9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.928201 2 C pz 71 -1.514255 3 C pz
86 1.304212 3 C dyz 100 1.102755 4 N pz
236 -0.818126 10 C pz 13 -0.810132 1 C pz
197 0.580915 8 N pz 293 0.571080 13 H s
303 -0.572695 14 H s 17 0.537243 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926279D-01
MO Center= -8.6D-02, 2.4D-01, 1.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.005139 8 N pz 71 1.310826 3 C pz
154 1.308716 6 C dyz 100 -1.101232 4 N pz
13 0.935196 1 C pz 28 -0.896582 1 C dyz
249 -0.900384 10 C dxz 68 0.890534 3 C s
321 -0.798872 15 H pz 303 0.748312 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990444D-01
MO Center= -5.9D-01, 7.0D-01, 4.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.910157 3 C s 97 -10.874254 4 N s
40 -9.391066 2 C px 39 -6.628337 2 C s
234 5.656452 10 C px 41 -5.214015 2 C py
43 5.021525 2 C s 70 -4.949210 3 C py
14 -4.161772 1 C s 169 -4.040869 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019308D+00
MO Center= -6.4D-01, 4.0D-01, 4.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.302892 10 C s 10 -8.177817 1 C s
97 -6.849458 4 N s 40 -6.669789 2 C px
136 6.562096 6 C s 69 6.325976 3 C px
41 6.215304 2 C py 68 5.695018 3 C s
235 4.301707 10 C py 102 3.331826 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047147D+00
MO Center= -7.1D-01, 1.0D-01, 2.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.072281 2 C px 10 1.914727 1 C s
251 1.688012 10 C dyz 233 -1.676194 10 C s
42 -1.468189 2 C pz 68 -1.418533 3 C s
194 1.372904 8 N s 235 -1.220488 10 C py
236 1.120757 10 C pz 39 1.029031 2 C s
Vector 137 Occ=0.000000D+00 E= 1.048574D+00
MO Center= -1.1D+00, -1.3D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.010304 2 C px 10 9.364638 1 C s
233 -8.131541 10 C s 194 6.582715 8 N s
68 -6.027510 3 C s 235 -5.069875 10 C py
39 4.235525 2 C s 70 4.241480 3 C py
43 -3.762189 2 C s 169 3.589540 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066595D+00
MO Center= 2.7D-01, -2.2D-01, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.770978 1 C pz 100 -1.450078 4 N pz
42 -1.197271 2 C pz 197 -1.103350 8 N pz
168 1.015496 7 O pz 265 0.972352 11 O pz
71 0.857342 3 C pz 139 0.841100 6 C pz
172 -0.843675 7 O pz 152 -0.829522 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094609D+00
MO Center= 4.1D-01, 3.6D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.538969 3 C s 40 -6.463324 2 C px
266 6.033244 11 O s 10 -5.760716 1 C s
70 -5.648145 3 C py 39 -5.501304 2 C s
169 -5.226067 7 O s 238 5.083132 10 C px
140 -4.865959 6 C s 235 4.852970 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105568D+00
MO Center= 3.5D-01, -6.1D-01, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.276047 6 C s 39 -5.982916 2 C s
235 4.198508 10 C py 266 3.411925 11 O s
169 -2.983891 7 O s 141 2.618208 6 C px
196 -2.359999 8 N py 140 -2.325355 6 C s
239 2.223485 10 C py 41 2.179786 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109890D+00
MO Center= -8.6D-01, 1.5D-01, 2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.282489 1 C pz 293 -1.526840 13 H s
303 1.469954 14 H s 100 1.403736 4 N pz
28 -1.326340 1 C dyz 17 -1.065093 1 C pz
265 0.901164 11 O pz 240 0.873033 10 C pz
152 0.836636 6 C dxz 86 -0.798317 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116854D+00
MO Center= 6.3D-01, 2.5D-01, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.590091 10 C s 39 -8.041039 2 C s
235 4.420724 10 C py 40 -4.224902 2 C px
41 4.039464 2 C py 43 -3.754182 2 C s
262 -3.290470 11 O s 10 -3.246378 1 C s
165 2.797578 7 O s 198 -2.665000 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123450D+00
MO Center= -2.5D-02, 6.2D-01, 5.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.179126 1 C pz 168 -1.093248 7 O pz
84 1.050577 3 C dxz 100 -1.012665 4 N pz
26 0.998993 1 C dxz 68 0.993840 3 C s
39 -0.933288 2 C s 86 -0.933986 3 C dyz
42 -0.834907 2 C pz 46 0.784006 2 C pz
Vector 144 Occ=0.000000D+00 E= 1.135707D+00
MO Center= -2.7D-02, -2.1D-01, 2.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.446216 3 C s 43 6.448076 2 C s
41 -5.752506 2 C py 233 -5.456833 10 C s
39 -5.292268 2 C s 235 -5.120725 10 C py
70 -4.721988 3 C py 136 4.568934 6 C s
14 -4.146495 1 C s 99 4.008038 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140537D+00
MO Center= -2.0D-01, -1.0D+00, -2.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.390115 10 C s 136 9.145488 6 C s
194 -8.353839 8 N s 97 -8.062956 4 N s
266 -5.150829 11 O s 39 -4.815746 2 C s
137 -4.461635 6 C px 196 -3.677659 8 N py
41 3.539845 2 C py 43 3.436606 2 C s
Vector 146 Occ=0.000000D+00 E= 1.172367D+00
MO Center= 1.1D+00, 7.7D-02, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.429179 7 O pz 240 -1.340121 10 C pz
197 1.296152 8 N pz 139 -1.194792 6 C pz
46 1.175970 2 C pz 13 0.989998 1 C pz
172 -0.976853 7 O pz 100 0.954950 4 N pz
143 0.918581 6 C pz 249 -0.782101 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180185D+00
MO Center= 1.1D+00, 4.0D-02, -9.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.210928 2 C s 43 5.419155 2 C s
41 5.075461 2 C py 233 -4.424339 10 C s
194 4.363098 8 N s 69 4.212091 3 C px
73 3.661026 3 C px 169 -3.615326 7 O s
142 -3.455051 6 C py 102 3.345167 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189963D+00
MO Center= -6.3D-01, 3.3D-01, 8.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.206580 1 C s 43 -19.557500 2 C s
136 -9.755458 6 C s 237 8.947986 10 C s
39 8.790977 2 C s 44 8.189770 2 C px
10 7.763267 1 C s 97 7.624272 4 N s
165 7.030460 7 O s 233 -6.745502 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190464D+00
MO Center= -1.0D+00, -1.1D+00, 4.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.415029 1 C s 43 -3.344117 2 C s
13 2.514033 1 C pz 42 -1.621716 2 C pz
237 1.584977 10 C s 265 -1.582031 11 O pz
44 1.499197 2 C px 240 -1.497297 10 C pz
17 -1.471021 1 C pz 197 -1.432657 8 N pz
Vector 150 Occ=0.000000D+00 E= 1.216421D+00
MO Center= -1.9D-01, 3.2D-01, 1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.467550 2 C s 14 20.861327 1 C s
136 11.210363 6 C s 237 10.438719 10 C s
44 9.474514 2 C px 97 -8.314321 4 N s
194 -7.224270 8 N s 233 6.806707 10 C s
10 5.883107 1 C s 262 -5.365288 11 O s
Vector 151 Occ=0.000000D+00 E= 1.230087D+00
MO Center= -1.1D+00, -3.4D-01, 7.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.592404 2 C s 233 14.303696 10 C s
14 -12.551793 1 C s 10 -9.102041 1 C s
44 -7.123074 2 C px 41 6.941305 2 C py
235 6.947100 10 C py 237 -6.617599 10 C s
40 -5.454238 2 C px 238 5.054784 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234190D+00
MO Center= -9.5D-01, 1.5D-01, 3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.535786 2 C s 233 -2.422098 10 C s
43 2.118599 2 C s 14 -1.785532 1 C s
57 1.632889 2 C dyz 86 1.339353 3 C dyz
26 -1.292491 1 C dxz 136 -1.265493 6 C s
68 -1.182926 3 C s 46 -1.142178 2 C pz
Vector 153 Occ=0.000000D+00 E= 1.238972D+00
MO Center= -3.9D-01, 7.6D-02, 5.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.257853 2 C s 39 19.611010 2 C s
14 -17.353884 1 C s 233 -15.818868 10 C s
136 -13.158808 6 C s 97 9.597664 4 N s
44 -9.007479 2 C px 237 -8.970586 10 C s
68 -6.943518 3 C s 70 6.698468 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256162D+00
MO Center= -7.0D-01, 2.0D-01, 4.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.128122 10 C s 39 9.806671 2 C s
43 -7.116297 2 C s 68 -5.968080 3 C s
14 5.904960 1 C s 41 -5.216546 2 C py
235 -4.473080 10 C py 44 3.944996 2 C px
64 3.446397 3 C s 97 -3.344119 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276011D+00
MO Center= -6.5D-01, 7.1D-01, 7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.513969 3 C s 39 -12.484890 2 C s
70 -10.629872 3 C py 194 -10.424699 8 N s
40 -9.923215 2 C px 41 -9.574272 2 C py
101 -9.166711 4 N s 97 -9.085031 4 N s
234 6.403873 10 C px 98 6.214889 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281337D+00
MO Center= -6.5D-01, -1.3D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.067004 2 C s 43 6.604889 2 C s
136 -6.573077 6 C s 262 -6.200039 11 O s
233 6.027670 10 C s 69 5.860806 3 C px
97 -5.865069 4 N s 98 5.790766 4 N px
140 -5.724588 6 C s 238 5.664114 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303178D+00
MO Center= -1.0D+00, -5.2D-02, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.166279 1 C pz 55 1.614135 2 C dxz
57 -1.304759 2 C dyz 304 1.160029 14 H s
294 -1.051401 13 H s 210 0.810802 8 N dxz
251 -0.811008 10 C dyz 86 0.728473 3 C dyz
28 0.712006 1 C dyz 291 -0.712357 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313687D+00
MO Center= -7.2D-01, -2.2D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.872751 2 C s 136 -10.307937 6 C s
233 9.403627 10 C s 194 7.327295 8 N s
68 -5.524349 3 C s 196 5.095177 8 N py
235 -4.932858 10 C py 262 -4.504916 11 O s
43 4.047918 2 C s 70 3.780021 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340907D+00
MO Center= -5.7D-01, 3.9D-01, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.554091 10 C s 43 10.962497 2 C s
68 -8.345316 3 C s 41 7.330115 2 C py
136 -5.925897 6 C s 165 5.459079 7 O s
14 -5.217014 1 C s 103 -4.663797 4 N py
44 -4.340576 2 C px 69 4.315077 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351915D+00
MO Center= 1.1D-01, 1.4D-01, -9.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.114154 2 C s 138 -5.514893 6 C py
69 4.885290 3 C px 41 4.757122 2 C py
99 -4.691309 4 N py 137 4.362137 6 C px
199 -4.349453 8 N px 98 4.212284 4 N px
233 -4.123297 10 C s 10 -3.822450 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373481D+00
MO Center= -2.6D-01, -4.9D-02, 1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.292949 1 C dyz 26 -1.233761 1 C dxz
212 -1.238309 8 N dyz 46 -1.022602 2 C pz
17 0.954424 1 C pz 39 0.936907 2 C s
210 -0.872997 8 N dxz 136 0.821762 6 C s
291 -0.808092 12 H pz 293 0.809282 13 H s
Vector 162 Occ=0.000000D+00 E= 1.379983D+00
MO Center= -2.9D-01, 5.7D-01, 2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.695402 6 C s 43 -9.144366 2 C s
262 7.854392 11 O s 233 6.849593 10 C s
235 6.703881 10 C py 68 -5.105946 3 C s
14 4.924755 1 C s 165 -4.580498 7 O s
40 -4.198610 2 C px 39 3.897632 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397384D+00
MO Center= 4.2D-01, 9.7D-01, -1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.260599 3 C s 233 -9.076481 10 C s
119 -6.150015 5 H s 102 5.552520 4 N px
195 -5.371586 8 N px 234 -4.089244 10 C px
199 -3.718521 8 N px 64 -3.346535 3 C s
98 3.353152 4 N px 103 3.357372 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412542D+00
MO Center= -3.0D-01, -3.4D-01, 3.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.734788 6 C s 39 7.453036 2 C s
68 -7.473654 3 C s 43 -6.132927 2 C s
137 -5.402153 6 C px 262 -5.136022 11 O s
235 -4.850994 10 C py 216 -4.683499 9 H s
69 -3.967359 3 C px 165 3.977933 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426108D+00
MO Center= -1.8D+00, -7.8D-02, 9.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.582600 1 C dyz 13 2.569298 1 C pz
293 -2.550094 13 H s 303 2.560877 14 H s
304 1.782402 14 H s 9 1.738712 1 C pz
294 -1.629800 13 H s 301 1.440252 13 H pz
311 1.397070 14 H pz 305 -1.050794 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446787D+00
MO Center= -5.4D-01, -9.3D-03, 3.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.201561 2 C s 233 4.646928 10 C s
216 -4.606366 9 H s 14 -4.132340 1 C s
45 -3.808391 2 C py 198 3.674592 8 N s
195 3.471689 8 N px 68 3.422447 3 C s
136 -3.288485 6 C s 39 -3.187714 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455094D+00
MO Center= -2.9D-01, 2.4D-01, 2.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.093984 2 C px 136 11.381283 6 C s
39 9.249852 2 C s 97 8.966018 4 N s
68 -7.564019 3 C s 235 -7.457425 10 C py
70 7.268594 3 C py 194 6.346299 8 N s
266 -6.093572 11 O s 233 5.938719 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468663D+00
MO Center= -7.4D-01, 7.9D-03, 4.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.977097 3 C s 136 8.924308 6 C s
101 -8.034454 4 N s 39 -6.623274 2 C s
10 5.492502 1 C s 97 -5.220914 4 N s
233 4.915898 10 C s 195 -3.875232 8 N px
41 -3.842334 2 C py 64 -3.687766 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480734D+00
MO Center= -2.7D-01, 3.1D-01, 2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.994750 2 C dyz 26 1.879789 1 C dxz
28 -1.834299 1 C dyz 84 1.663336 3 C dxz
86 1.443018 3 C dyz 55 1.385342 2 C dxz
113 1.215912 4 N dxz 14 1.021148 1 C s
10 0.970293 1 C s 43 -0.947971 2 C s
Vector 170 Occ=0.000000D+00 E= 1.486411D+00
MO Center= -7.1D-01, 8.5D-01, 3.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.022752 1 C s 43 -7.808685 2 C s
10 7.333809 1 C s 136 -6.369814 6 C s
39 6.318054 2 C s 74 6.035632 3 C py
103 -5.742177 4 N py 68 -5.341641 3 C s
70 5.087854 3 C py 119 4.911098 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492527D+00
MO Center= -1.6D-01, 2.0D-02, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.157635 1 C dyz 303 -2.039572 14 H s
293 1.936484 13 H s 13 -1.565977 1 C pz
26 1.438270 1 C dxz 210 -1.274293 8 N dxz
57 -1.160606 2 C dyz 251 -1.086623 10 C dyz
10 -1.035417 1 C s 305 1.035037 14 H s
Vector 172 Occ=0.000000D+00 E= 1.511032D+00
MO Center= -1.2D+00, 2.2D-01, 7.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.717577 2 C s 233 -14.060454 10 C s
68 -13.948845 3 C s 10 -12.824160 1 C s
195 -5.818110 8 N px 40 5.220703 2 C px
198 4.816152 8 N s 6 4.414408 1 C s
29 4.147547 1 C dzz 70 4.038821 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519601D+00
MO Center= 2.0D-01, 2.7D-01, 1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.001132 8 N s 26 -2.217274 1 C dxz
194 2.150235 8 N s 39 -2.028457 2 C s
233 -1.824454 10 C s 136 -1.783175 6 C s
303 1.703577 14 H s 212 1.328154 8 N dyz
115 -1.283184 4 N dyz 234 -1.241009 10 C px
Vector 174 Occ=0.000000D+00 E= 1.523148D+00
MO Center= 1.2D-01, -3.2D-01, -5.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.592650 2 C s 68 -11.567140 3 C s
198 -11.228057 8 N s 97 8.771397 4 N s
101 7.699470 4 N s 194 -6.816452 8 N s
40 6.365257 2 C px 138 -5.882541 6 C py
70 5.337752 3 C py 14 4.863952 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533595D+00
MO Center= 6.3D-01, 3.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.748827 6 C s 137 -12.237439 6 C px
165 11.100560 7 O s 97 -9.797906 4 N s
101 -8.418302 4 N s 194 -8.401122 8 N s
68 7.392269 3 C s 195 6.650478 8 N px
99 6.433091 4 N py 132 -5.780797 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565696D+00
MO Center= -1.8D-01, 4.1D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.398200 4 N px 41 8.218368 2 C py
233 8.081852 10 C s 69 7.870290 3 C px
235 6.028994 10 C py 138 -5.472523 6 C py
14 -4.697386 1 C s 140 4.333471 6 C s
40 -3.923588 2 C px 99 -3.841307 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591737D+00
MO Center= -1.1D+00, 6.5D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.260045 8 N s 98 -6.103248 4 N px
234 -6.007974 10 C px 41 5.412070 2 C py
40 4.431156 2 C px 140 -4.443405 6 C s
195 -4.139759 8 N px 165 -3.994155 7 O s
64 -3.825931 3 C s 262 -3.821895 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619263D+00
MO Center= -7.1D-01, 3.9D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.662146 10 C s 10 3.340650 1 C s
14 -3.222043 1 C s 40 2.881886 2 C px
235 -2.654781 10 C py 6 -2.248572 1 C s
26 2.215600 1 C dxz 55 2.195595 2 C dxz
262 -2.192169 11 O s 27 -2.155883 1 C dyy
Vector 179 Occ=0.000000D+00 E= 1.619681D+00
MO Center= -8.6D-01, 2.6D-01, -1.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.266570 10 C s 39 -5.912781 2 C s
40 -5.242775 2 C px 235 5.224178 10 C py
68 4.715831 3 C s 10 -4.338595 1 C s
262 4.286840 11 O s 14 4.028789 1 C s
229 -2.635567 10 C s 119 2.593302 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637615D+00
MO Center= -1.1D+00, -2.6D-01, 6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.828179 2 C s 233 -16.683533 10 C s
68 -15.907160 3 C s 235 -13.160384 10 C py
40 12.814138 2 C px 262 -11.788572 11 O s
194 10.836883 8 N s 198 8.133908 8 N s
234 -7.460629 10 C px 196 6.638955 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675963D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.369101 1 C s 43 -12.418138 2 C s
237 7.521347 10 C s 99 6.510260 4 N py
140 -6.077758 6 C s 137 -5.914403 6 C px
44 4.837456 2 C px 196 -4.060042 8 N py
136 4.025795 6 C s 6 3.731692 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739135D+00
MO Center= 1.1D+00, 3.6D-01, -7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.344745 6 C s 194 -7.226498 8 N s
137 -6.784798 6 C px 97 -6.496899 4 N s
68 6.064425 3 C s 99 5.574674 4 N py
140 4.945634 6 C s 196 -4.567142 8 N py
198 -4.211275 8 N s 14 -4.121872 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775531D+00
MO Center= 5.1D-01, -7.5D-01, -3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.338000 10 C dxz 154 1.295075 6 C dyz
278 1.178425 11 O dxz 183 -1.107643 7 O dyz
57 1.072891 2 C dyz 39 -0.875323 2 C s
251 0.856297 10 C dyz 197 0.846382 8 N pz
115 0.702746 4 N dyz 55 -0.609373 2 C dxz
Vector 184 Occ=0.000000D+00 E= 1.782303D+00
MO Center= -3.8D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.333119 1 C s 233 -5.682890 10 C s
39 -4.911633 2 C s 195 -4.748446 8 N px
137 4.464642 6 C px 41 -4.134997 2 C py
196 3.688459 8 N py 136 -3.590441 6 C s
215 3.606819 9 H s 194 3.357964 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786639D+00
MO Center= 2.3D-01, -1.1D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.585354 2 C s 233 -7.898902 10 C s
196 6.509885 8 N py 235 -5.797894 10 C py
98 4.868754 4 N px 64 4.247989 3 C s
215 4.235616 9 H s 85 3.694829 3 C dyy
216 3.628210 9 H s 10 -3.530409 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835192D+00
MO Center= 3.4D-01, -1.3D-01, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.671764 10 C px 41 -5.902312 2 C py
195 5.894579 8 N px 138 5.785458 6 C py
14 -5.645208 1 C s 43 5.647734 2 C s
196 4.739033 8 N py 233 -3.994769 10 C s
235 -3.899871 10 C py 69 -3.793763 3 C px
Vector 187 Occ=0.000000D+00 E= 1.850910D+00
MO Center= 3.9D-01, -3.4D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.291638 8 N s 97 -5.625604 4 N s
43 -4.059861 2 C s 14 3.431957 1 C s
233 -3.043257 10 C s 41 -2.488721 2 C py
216 -2.373067 9 H s 200 -2.208035 8 N py
190 -2.102607 8 N s 213 -2.063763 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928118D+00
MO Center= -6.9D-01, 7.1D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.744389 1 C s 194 6.723127 8 N s
97 -4.868211 4 N s 41 4.732764 2 C py
14 4.548883 1 C s 56 3.872426 2 C dyy
82 -3.743079 3 C dxx 69 3.604708 3 C px
43 -3.298837 2 C s 6 -3.116464 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985531D+00
MO Center= 7.8D-01, -2.5D-01, -5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.151936 6 C dyz 249 1.925991 10 C dxz
57 -1.741983 2 C dyz 210 1.682907 8 N dxz
113 -1.414918 4 N dxz 84 -1.328940 3 C dxz
183 -1.088423 7 O dyz 212 0.882715 8 N dyz
86 -0.703097 3 C dyz 278 -0.705486 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011087D+00
MO Center= 8.0D-01, 6.0D-01, -4.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.168787 4 N s 194 9.665877 8 N s
68 -7.783992 3 C s 233 -7.222783 10 C s
39 7.179664 2 C s 136 -5.412388 6 C s
14 4.840232 1 C s 137 4.707992 6 C px
101 -4.231029 4 N s 93 -3.997422 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039078D+00
MO Center= 3.1D-01, 4.1D-01, -1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.216326 8 N s 14 9.493231 1 C s
43 -8.872317 2 C s 97 -6.302675 4 N s
198 -4.878857 8 N s 237 4.578665 10 C s
85 3.287448 3 C dyy 44 3.263967 2 C px
41 -3.052465 2 C py 138 2.859568 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069321D+00
MO Center= 9.4D-02, -6.5D-02, -5.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.262342 8 N s 97 16.494146 4 N s
68 -14.022392 3 C s 136 -10.088476 6 C s
40 9.970963 2 C px 39 9.906779 2 C s
137 7.443895 6 C px 233 -6.710122 10 C s
70 6.476863 3 C py 235 -6.112394 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086890D+00
MO Center= 1.7D+00, -5.5D-02, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.414945 6 C dxz 181 1.951734 7 O dxz
194 1.435967 8 N s 168 -1.183712 7 O pz
97 1.171111 4 N s 251 1.020419 10 C dyz
68 -0.987810 3 C s 115 -0.787500 4 N dyz
280 0.723197 11 O dyz 136 -0.716755 6 C s
Vector 194 Occ=0.000000D+00 E= 2.125815D+00
MO Center= -2.3D-01, -1.1D+00, 8.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.603523 10 C dyz 280 1.777546 11 O dyz
55 -1.563825 2 C dxz 152 -1.386977 6 C dxz
26 -1.353068 1 C dxz 265 1.236640 11 O pz
212 -1.132523 8 N dyz 249 1.091067 10 C dxz
194 -1.077733 8 N s 97 -0.953053 4 N s
Vector 195 Occ=0.000000D+00 E= 2.133445D+00
MO Center= 1.8D-01, 8.6D-01, 1.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.073312 4 N s 198 -6.661006 8 N s
97 -6.106138 4 N s 68 -6.000384 3 C s
233 6.016284 10 C s 83 -5.424479 3 C dxy
313 -4.601651 15 H s 118 3.724485 5 H s
112 -3.686766 4 N dxy 85 3.283543 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285851D+00
MO Center= 9.3D-01, 1.2D-01, -5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.720715 2 C s 118 5.434348 5 H s
136 -5.381304 6 C s 215 5.301666 9 H s
137 4.277274 6 C px 14 -4.108563 1 C s
194 4.078919 8 N s 211 -3.996451 8 N dyy
101 3.945480 4 N s 150 3.821387 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328168D+00
MO Center= -4.7D-02, -5.6D-01, -1.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.359245 9 H s 248 6.007735 10 C dxy
209 4.183694 8 N dxy 137 4.068327 6 C px
53 -3.697813 2 C dxx 165 -3.633110 7 O s
195 -3.566628 8 N px 56 3.211232 2 C dyy
198 2.757348 8 N s 196 2.621979 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355239D+00
MO Center= 6.2D-01, -1.1D-02, -3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.769866 8 N s 233 -5.114972 10 C s
118 -4.755419 5 H s 190 -4.404655 8 N s
208 -3.877430 8 N dxx 313 3.700501 15 H s
211 -3.561291 8 N dyy 40 3.222470 2 C px
83 3.095540 3 C dxy 215 3.034461 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408186D+00
MO Center= 4.8D-01, 3.7D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.045122 3 C s 118 3.844415 5 H s
111 -3.672678 4 N dxx 85 3.520037 3 C dyy
68 -3.368388 3 C s 39 3.119516 2 C s
93 -2.927755 4 N s 153 2.928874 6 C dyy
114 -2.861966 4 N dyy 53 -2.781253 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552303D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.336779 13 H s 303 -2.305606 14 H s
13 -1.485929 1 C pz 17 1.205147 1 C pz
292 -0.941733 13 H s 302 0.933287 14 H s
305 0.920721 14 H s 295 -0.912501 13 H s
9 -0.694894 1 C pz 67 0.613307 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598108D+00
MO Center= 5.2D-01, -5.7D-01, -4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.947844 2 C s 165 5.736088 7 O s
43 -4.925722 2 C s 14 4.644913 1 C s
262 -3.868758 11 O s 68 -3.279082 3 C s
250 3.143519 10 C dyy 166 -2.993331 7 O px
194 2.958987 8 N s 151 2.929145 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615016D+00
MO Center= 2.9D-01, -7.7D-01, -2.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.405464 11 O s 264 3.743223 11 O py
235 3.571438 10 C py 151 -3.146391 6 C dxy
43 -2.586965 2 C s 248 -2.523491 10 C dxy
247 -2.468853 10 C dxx 229 -2.406024 10 C s
101 2.253993 4 N s 233 -2.208605 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638620D+00
MO Center= 6.9D-01, -4.4D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.314957 11 O s 165 -6.282854 7 O s
235 6.047632 10 C py 194 -4.152602 8 N s
137 3.895133 6 C px 40 -3.512010 2 C px
264 3.360758 11 O py 39 -3.341845 2 C s
43 -3.255153 2 C s 151 2.996320 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715536D+00
MO Center= 1.2D+00, -3.9D-01, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.632565 7 O s 14 -7.681245 1 C s
43 6.169383 2 C s 262 5.057659 11 O s
166 -4.631809 7 O px 132 -4.539538 6 C s
137 -4.525762 6 C px 194 -4.150988 8 N s
237 -3.594607 10 C s 44 -3.539657 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733255D+00
MO Center= -2.4D-01, 1.0D-01, 1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.216594 2 C pz 38 1.027894 2 C pz
26 -0.908199 1 C dxz 135 0.869722 6 C pz
293 -0.819951 13 H s 232 0.813034 10 C pz
34 -0.794107 2 C pz 303 0.788553 14 H s
240 -0.695502 10 C pz 131 -0.662628 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778923D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.602842 11 O s 194 4.453664 8 N s
283 -4.303203 12 H s 39 -3.654270 2 C s
165 -3.449765 7 O s 97 3.323878 4 N s
12 2.817602 1 C py 137 2.797316 6 C px
233 -2.730666 10 C s 238 2.663701 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832528D+00
MO Center= 1.9D-01, 7.3D-01, -1.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283765 6 C pz 293 -1.231641 13 H s
303 1.193039 14 H s 67 1.171050 3 C pz
13 0.936309 1 C pz 131 0.843715 6 C pz
63 -0.827306 3 C pz 139 0.607946 6 C pz
181 -0.565072 7 O dxz 113 0.525628 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909765D+00
MO Center= -5.1D-01, -5.5D-01, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593336 10 C pz 303 -1.318567 14 H s
293 1.276181 13 H s 13 -1.157734 1 C pz
228 -1.036420 10 C pz 236 -0.819523 10 C pz
135 -0.788190 6 C pz 42 0.681190 2 C pz
57 0.622640 2 C dyz 280 -0.592293 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948116D+00
MO Center= -4.3D-01, 5.2D-01, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.441855 2 C pz 86 0.957672 3 C dyz
34 -0.936276 2 C pz 67 -0.884462 3 C pz
135 -0.823045 6 C pz 63 0.590355 3 C pz
139 0.579696 6 C pz 251 -0.576619 10 C dyz
42 -0.529313 2 C pz 131 0.527233 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965628D+00
MO Center= -7.5D-01, 6.1D-01, 5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.534980 1 C s 43 -4.565576 2 C s
313 -3.808381 15 H s 140 -3.549595 6 C s
97 3.129660 4 N s 70 2.874649 3 C py
165 -2.868949 7 O s 198 -2.878783 8 N s
266 2.846278 11 O s 136 -2.794444 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032970D+00
MO Center= 3.1D-01, 4.9D-02, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.904123 8 N s 215 3.738215 9 H s
118 -3.522618 5 H s 196 3.116599 8 N py
68 -2.906895 3 C s 99 2.453183 4 N py
266 -2.453279 11 O s 97 2.336711 4 N s
101 -2.308794 4 N s 283 -2.234673 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074384D+00
MO Center= -1.4D-01, 8.1D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.172678 2 C s 68 -8.890079 3 C s
70 5.396877 3 C py 40 5.175811 2 C px
101 4.747660 4 N s 262 -4.656727 11 O s
97 4.616927 4 N s 99 -4.399044 4 N py
14 -4.332215 1 C s 233 -4.188882 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108739D+00
MO Center= -6.6D-01, -2.6D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.338119 12 H s 198 3.031014 8 N s
215 2.993698 9 H s 196 2.948397 8 N py
6 -2.864700 1 C s 10 -2.789208 1 C s
165 2.738631 7 O s 303 2.530566 14 H s
293 2.430265 13 H s 68 2.167623 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131370D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.597870 13 H s 303 -1.349842 14 H s
13 -1.013317 1 C pz 28 1.004024 1 C dyz
80 0.740191 3 C dyz 243 -0.727061 10 C dxz
22 -0.722496 1 C dyz 9 -0.573390 1 C pz
51 -0.552763 2 C dyz 38 0.470112 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170927D+00
MO Center= -1.3D+00, 3.9D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.423067 1 C dxz 293 1.391777 13 H s
303 -1.288614 14 H s 13 -1.050938 1 C pz
20 -0.892541 1 C dxz 28 0.865795 1 C dyz
80 -0.836995 3 C dyz 9 -0.696621 1 C pz
17 0.613065 1 C pz 49 0.590376 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194621D+00
MO Center= 2.6D-01, 1.6D-01, -1.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.671329 7 O s 68 5.023323 3 C s
97 -4.021997 4 N s 233 3.859601 10 C s
101 -2.890292 4 N s 64 -2.715765 3 C s
40 -2.691207 2 C px 14 2.598154 1 C s
99 2.515368 4 N py 82 -2.410311 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199099D+00
MO Center= -1.3D+00, 2.9D-01, 8.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.691978 1 C s 68 2.481489 3 C s
64 -2.336507 3 C s 10 2.008403 1 C s
165 -1.927098 7 O s 43 -1.895758 2 C s
85 -1.903353 3 C dyy 262 1.846394 11 O s
233 1.798055 10 C s 6 -1.681756 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229720D+00
MO Center= -3.2D-01, 2.7D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.008680 6 C dyz 78 -0.840529 3 C dxz
28 0.720548 1 C dyz 26 0.670637 1 C dxz
165 -0.661725 7 O s 245 -0.658283 10 C dyz
20 -0.620537 1 C dxz 146 0.559789 6 C dxz
57 -0.544137 2 C dyz 68 0.526062 3 C s
Vector 219 Occ=0.000000D+00 E= 3.237949D+00
MO Center= 1.1D+00, 2.8D-01, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.895532 7 O s 43 4.703168 2 C s
137 -3.982711 6 C px 68 -3.525973 3 C s
194 -3.283256 8 N s 39 2.758628 2 C s
140 -2.612253 6 C s 238 2.550752 10 C px
179 -2.290414 7 O dxx 182 -2.178078 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254918D+00
MO Center= -8.3D-01, -1.7D-01, 5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.101929 11 O s 43 -3.661088 2 C s
14 3.350659 1 C s 68 2.827657 3 C s
136 2.633009 6 C s 194 -2.511010 8 N s
235 2.507665 10 C py 196 -2.284464 8 N py
266 -2.094550 11 O s 41 -2.029605 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290480D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.469610 6 C dyz 154 -1.251717 6 C dyz
51 -0.599276 2 C dyz 146 -0.592309 6 C dxz
78 0.502861 3 C dxz 84 -0.496540 3 C dxz
245 0.407633 10 C dyz 100 0.398923 4 N pz
96 0.381765 4 N pz 57 0.375934 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311826D+00
MO Center= -3.4D-01, 4.1D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.945795 11 O s 68 -4.131516 3 C s
43 3.882591 2 C s 14 -3.360564 1 C s
101 3.020435 4 N s 40 2.500817 2 C px
233 -2.424035 10 C s 10 2.166022 1 C s
266 -2.013977 11 O s 70 1.849899 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324897D+00
MO Center= -4.5D-01, 7.8D-01, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.490887 2 C s 313 -3.518692 15 H s
136 -3.376024 6 C s 97 3.288952 4 N s
85 2.546867 3 C dyy 233 -2.518832 10 C s
53 -2.480581 2 C dxx 10 -2.197598 1 C s
165 2.187501 7 O s 35 -2.163049 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340846D+00
MO Center= -1.4D+00, -3.0D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.698633 11 O s 40 -7.025795 2 C px
39 -5.525244 2 C s 235 5.436413 10 C py
10 -5.319563 1 C s 165 -3.951218 7 O s
14 -2.784968 1 C s 293 2.449631 13 H s
303 2.370085 14 H s 194 -2.270356 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364172D+00
MO Center= 6.7D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.539070 6 C dxz 152 -1.042060 6 C dxz
78 0.869066 3 C dxz 9 -0.439359 1 C pz
49 0.438908 2 C dxz 84 -0.424385 3 C dxz
57 0.418166 2 C dyz 243 0.411650 10 C dxz
303 -0.394936 14 H s 51 -0.343217 2 C dyz
Vector 226 Occ=0.000000D+00 E= 3.375462D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.605542 10 C dyz 251 -1.059736 10 C dyz
84 0.776308 3 C dxz 78 -0.739554 3 C dxz
26 0.477885 1 C dxz 28 -0.400797 1 C dyz
46 -0.371826 2 C pz 80 0.372038 3 C dyz
146 0.371605 6 C dxz 39 -0.358466 2 C s
Vector 227 Occ=0.000000D+00 E= 3.404097D+00
MO Center= -3.7D-01, -2.6D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.673788 10 C dxz 243 1.564808 10 C dxz
80 0.912005 3 C dyz 42 -0.858465 2 C pz
154 0.645615 6 C dyz 86 -0.560625 3 C dyz
197 0.562810 8 N pz 68 -0.490531 3 C s
233 0.491386 10 C s 46 0.469754 2 C pz
Vector 228 Occ=0.000000D+00 E= 3.430718D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.670109 4 N px 39 3.759455 2 C s
69 3.550389 3 C px 97 -3.175976 4 N s
234 -2.394482 10 C px 138 -2.353217 6 C py
195 -2.291544 8 N px 313 -1.791407 15 H s
41 1.723202 2 C py 64 1.714565 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434438D+00
MO Center= 5.4D-02, -4.2D-01, -4.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.015128 10 C s 10 -6.245626 1 C s
40 -6.211697 2 C px 235 4.985761 10 C py
41 4.365595 2 C py 69 3.596095 3 C px
43 3.523496 2 C s 14 -3.332195 1 C s
39 -2.753930 2 C s 237 -2.598216 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474105D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.952156 3 C s 10 -7.703941 1 C s
40 -6.031289 2 C px 43 5.950615 2 C s
14 -4.976886 1 C s 41 -4.185224 2 C py
11 -3.857538 1 C px 70 -3.533598 3 C py
44 -3.246581 2 C px 237 -3.068236 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493823D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.648471 1 C dxz 9 -1.364188 1 C pz
42 -0.961143 2 C pz 22 0.928593 1 C dyz
20 -0.882840 1 C dxz 28 -0.698417 1 C dyz
303 -0.643367 14 H s 251 0.637370 10 C dyz
5 0.592398 1 C pz 245 -0.584751 10 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558272D+00
MO Center= -2.0D-01, 5.5D-02, 4.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.140517 2 C px 97 4.020895 4 N s
39 3.635331 2 C s 43 3.428584 2 C s
70 3.081627 3 C py 10 2.987320 1 C s
198 -2.931252 8 N s 138 -2.644655 6 C py
262 -2.412062 11 O s 151 2.363834 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559750D+00
MO Center= -1.8D+00, 3.4D-01, 1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.612684 13 H s 13 -2.365431 1 C pz
9 -2.296393 1 C pz 28 2.229219 1 C dyz
303 -2.105440 14 H s 55 -1.351924 2 C dxz
43 -1.256984 2 C s 39 -1.111525 2 C s
14 1.040930 1 C s 97 -0.911089 4 N s
Vector 234 Occ=0.000000D+00 E= 3.564482D+00
MO Center= 9.2D-02, 6.9D-01, 5.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.430584 6 C s 233 3.363582 10 C s
68 2.661766 3 C s 138 2.224084 6 C py
101 -1.988627 4 N s 151 -1.912515 6 C dxy
99 1.833598 4 N py 194 1.723426 8 N s
10 -1.642825 1 C s 165 -1.650929 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593134D+00
MO Center= -1.5D-01, 5.7D-02, 9.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.695619 10 C s 235 6.745563 10 C py
41 6.380133 2 C py 262 5.221237 11 O s
40 -4.730381 2 C px 10 -3.651193 1 C s
43 -3.568252 2 C s 136 3.560359 6 C s
196 -3.487464 8 N py 165 -3.290720 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615111D+00
MO Center= -1.2D+00, 2.2D-01, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.349562 14 H s 9 2.003355 1 C pz
293 -1.974835 13 H s 28 -1.567163 1 C dyz
55 -1.494545 2 C dxz 26 -1.468029 1 C dxz
49 1.364262 2 C dxz 13 1.305135 1 C pz
311 0.819802 14 H pz 5 -0.761089 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622297D+00
MO Center= -1.3D+00, 2.4D-02, 9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.791936 1 C s 43 -5.443693 2 C s
10 4.812195 1 C s 39 -3.749143 2 C s
194 3.678213 8 N s 11 2.816114 1 C px
40 2.824959 2 C px 262 -2.723096 11 O s
234 -2.682970 10 C px 237 2.606234 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635055D+00
MO Center= 2.5D-01, 8.3D-01, -8.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.513030 2 C dyz 28 -1.180314 1 C dyz
51 -1.077454 2 C dyz 123 -0.679045 5 H pz
84 0.665933 3 C dxz 96 -0.662845 4 N pz
293 -0.613843 13 H s 13 0.576676 1 C pz
303 0.567240 14 H s 92 0.533972 4 N pz
Vector 239 Occ=0.000000D+00 E= 3.675648D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.859699 2 C s 68 -5.798726 3 C s
233 5.804087 10 C s 39 5.200765 2 C s
136 -4.205748 6 C s 14 -4.039313 1 C s
41 3.799087 2 C py 195 3.194147 8 N px
70 3.152617 3 C py 194 3.019822 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697773D+00
MO Center= -1.2D-01, -3.2D-02, 7.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.847043 2 C dyz 28 -1.294098 1 C dyz
51 -1.152381 2 C dyz 84 0.868427 3 C dxz
293 -0.678174 13 H s 251 0.674680 10 C dyz
86 0.637612 3 C dyz 249 -0.627271 10 C dxz
193 -0.616249 8 N pz 303 0.612537 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710754D+00
MO Center= 4.0D-04, 2.3D-01, 5.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.905009 6 C s 97 -5.587887 4 N s
99 4.666525 4 N py 101 -3.721769 4 N s
137 -3.638102 6 C px 262 -3.430494 11 O s
68 3.064936 3 C s 313 3.023020 15 H s
64 -2.529105 3 C s 118 -2.507261 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753278D+00
MO Center= 2.2D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.703013 6 C s 196 -3.943996 8 N py
97 -3.903643 4 N s 198 -3.503526 8 N s
137 -3.039621 6 C px 215 -2.970003 9 H s
194 -2.652350 8 N s 248 2.588196 10 C dxy
283 -1.982852 12 H s 165 1.878547 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770765D+00
MO Center= -1.1D+00, 5.5D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.481807 2 C s 165 4.682045 7 O s
40 4.299033 2 C px 14 -3.865263 1 C s
39 3.728276 2 C s 194 -3.256751 8 N s
313 -3.179648 15 H s 137 -3.157095 6 C px
98 2.828676 4 N px 70 2.675768 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801474D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.814384 2 C dxz 288 0.728431 12 H pz
307 0.554336 14 H py 26 0.549832 1 C dxz
297 -0.526013 13 H py 291 -0.509074 12 H pz
310 -0.476944 14 H py 194 0.474169 8 N s
300 0.458834 13 H py 249 -0.414225 10 C dxz
Vector 245 Occ=0.000000D+00 E= 3.810043D+00
MO Center= -4.8D-01, 4.3D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.616290 2 C s 68 -6.501075 3 C s
233 -4.145835 10 C s 195 -3.380744 8 N px
40 2.819430 2 C px 235 -2.689022 10 C py
194 2.614890 8 N s 70 2.437179 3 C py
97 2.141254 4 N s 98 -2.134448 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811772D+00
MO Center= -4.2D-01, 2.8D-01, 3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.343075 2 C s 68 -2.562290 3 C s
55 -1.779851 2 C dxz 233 -1.421443 10 C s
195 -1.237498 8 N px 194 1.085272 8 N s
40 1.026193 2 C px 70 0.997018 3 C py
26 -0.971813 1 C dxz 235 -0.970589 10 C py
Vector 247 Occ=0.000000D+00 E= 3.841718D+00
MO Center= -8.6D-01, 5.2D-03, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.830068 10 C s 198 -3.847991 8 N s
54 -3.736648 2 C dxy 194 -3.487031 8 N s
234 3.472981 10 C px 41 -3.350533 2 C py
40 -3.203756 2 C px 64 3.150330 3 C s
39 -2.880848 2 C s 195 2.851490 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908078D+00
MO Center= 2.1D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.913950 8 N s 97 7.372965 4 N s
40 7.114647 2 C px 233 -7.016742 10 C s
235 -6.734611 10 C py 39 6.402006 2 C s
262 -5.686410 11 O s 10 5.463700 1 C s
137 5.457974 6 C px 14 5.035185 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925759D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909025 15 H pz 321 -0.777821 15 H pz
80 -0.665472 3 C dyz 86 0.626372 3 C dyz
26 0.572244 1 C dxz 194 -0.502818 8 N s
9 -0.443473 1 C pz 296 0.443555 13 H px
306 -0.429489 14 H px 20 -0.406963 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942449D+00
MO Center= -7.3D-01, 2.2D-01, 6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.681854 6 C s 68 3.485658 3 C s
101 -2.736999 4 N s 165 -2.585765 7 O s
82 -2.407060 3 C dxx 56 2.390394 2 C dyy
234 2.339944 10 C px 153 -2.139609 6 C dyy
43 2.062651 2 C s 53 -1.964297 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967696D+00
MO Center= -4.6D-01, 1.4D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.428188 2 C s 233 -4.094592 10 C s
97 3.569986 4 N s 68 -3.535727 3 C s
198 3.317463 8 N s 136 -3.175071 6 C s
194 2.673610 8 N s 98 -2.315833 4 N px
140 -2.001374 6 C s 196 1.886194 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979336D+00
MO Center= -8.7D-01, 4.8D-01, 6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.655372 2 C dxz 96 0.626454 4 N pz
86 0.615652 3 C dyz 197 0.617133 8 N pz
318 0.597506 15 H pz 321 -0.581638 15 H pz
193 -0.522872 8 N pz 296 -0.479875 13 H px
92 -0.472906 4 N pz 100 -0.463328 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999968D+00
MO Center= -2.4D-01, 5.2D-01, 4.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.905769 2 C dyz 86 0.845041 3 C dyz
100 0.794991 4 N pz 28 -0.710640 1 C dyz
193 0.699494 8 N pz 55 0.688671 2 C dxz
96 -0.685355 4 N pz 123 0.589364 5 H pz
9 0.542087 1 C pz 189 -0.531311 8 N pz
Vector 254 Occ=0.000000D+00 E= 4.008114D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.723980 2 C s 14 -2.316191 1 C s
136 1.835330 6 C s 40 1.671699 2 C px
11 1.577710 1 C px 233 -1.563803 10 C s
53 -1.484300 2 C dxx 7 1.327966 1 C px
198 -1.215325 8 N s 119 -1.188557 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026895D+00
MO Center= -2.5D-01, 7.4D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.109042 10 C s 39 2.844688 2 C s
83 2.816434 3 C dxy 248 -2.698501 10 C dxy
53 2.646604 2 C dxx 56 -2.408007 2 C dyy
6 -2.158516 1 C s 313 2.051917 15 H s
101 1.857429 4 N s 165 1.846539 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066097D+00
MO Center= 6.7D-01, 1.9D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.171246 8 N pz 100 1.134294 4 N pz
193 -0.820971 8 N pz 96 -0.752409 4 N pz
139 -0.724987 6 C pz 152 0.669585 6 C dxz
220 0.666957 9 H pz 71 -0.614486 3 C pz
189 0.614973 8 N pz 123 0.593712 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097529D+00
MO Center= -2.1D-01, -8.5D-02, 2.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.020222 2 C s 14 3.806352 1 C s
68 -3.266608 3 C s 195 3.102245 8 N px
39 2.967168 2 C s 83 2.400254 3 C dxy
313 2.114694 15 H s 237 2.054909 10 C s
138 1.984290 6 C py 142 1.813221 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109851D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.003952 1 C pz 28 0.966255 1 C dyz
288 0.905770 12 H pz 291 -0.909378 12 H pz
9 -0.600464 1 C pz 22 -0.598128 1 C dyz
42 -0.582868 2 C pz 26 -0.526511 1 C dxz
20 0.522706 1 C dxz 100 -0.458565 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136608D+00
MO Center= -2.4D-01, 1.2D-01, 1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.614330 15 H s 233 3.475871 10 C s
85 -2.920566 3 C dyy 64 -2.378828 3 C s
119 1.996143 5 H s 200 -1.836142 8 N py
196 -1.724397 8 N py 103 -1.673612 4 N py
216 -1.665057 9 H s 101 -1.651816 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174237D+00
MO Center= -1.9D+00, 3.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.860563 2 C py 39 3.233769 2 C s
68 -3.059883 3 C s 70 2.977494 3 C py
54 2.346084 2 C dxy 56 -1.787823 2 C dyy
229 1.658803 10 C s 313 -1.579517 15 H s
69 1.527030 3 C px 262 -1.489229 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182265D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.189443 1 C s 68 -2.252897 3 C s
43 -2.083657 2 C s 10 1.966533 1 C s
41 1.843120 2 C py 194 1.631267 8 N s
97 1.621098 4 N s 82 -1.588891 3 C dxx
12 -1.508343 1 C py 140 -1.496142 6 C s
Vector 262 Occ=0.000000D+00 E= 4.226011D+00
MO Center= -3.1D-02, 4.1D-02, 2.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.607851 2 C s 233 -6.410997 10 C s
194 6.081321 8 N s 68 -5.501383 3 C s
97 5.121367 4 N s 40 3.414082 2 C px
70 2.879121 3 C py 136 -2.866392 6 C s
150 -2.835019 6 C dxx 195 -2.462588 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269856D+00
MO Center= -1.4D-01, 1.7D+00, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.586704 2 C s 69 5.411212 3 C px
41 5.027042 2 C py 68 -4.195795 3 C s
97 -3.038523 4 N s 98 3.000544 4 N px
70 2.475696 3 C py 10 -2.175271 1 C s
102 2.061164 4 N px 233 1.947919 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356106D+00
MO Center= -2.0D+00, -5.8D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.956137 3 C s 233 -4.539631 10 C s
14 4.134956 1 C s 43 -3.335803 2 C s
10 3.120429 1 C s 97 -2.810944 4 N s
54 2.775999 2 C dxy 41 -2.597780 2 C py
237 2.138092 10 C s 83 2.090109 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373628D+00
MO Center= 2.8D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.906019 2 C s 14 -4.626115 1 C s
39 -3.959778 2 C s 35 3.107426 2 C s
68 2.806658 3 C s 136 -2.730521 6 C s
196 2.658620 8 N py 194 2.638528 8 N s
137 2.499234 6 C px 150 -2.354574 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428880D+00
MO Center= -1.9D-01, 1.0D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.536610 10 C dxy 53 4.153017 2 C dxx
83 3.719677 3 C dxy 56 -3.695310 2 C dyy
140 3.521377 6 C s 10 3.298010 1 C s
98 3.101504 4 N px 6 -2.768123 1 C s
39 2.600989 2 C s 14 -2.557634 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639548D+00
MO Center= -7.2D-01, 4.0D-01, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.616774 3 C s 97 -4.897763 4 N s
40 -4.110617 2 C px 313 -3.553099 15 H s
10 -3.338467 1 C s 83 -3.224440 3 C dxy
262 3.159936 11 O s 39 -3.046068 2 C s
235 2.853788 10 C py 194 -2.418688 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766377D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.479666 3 C s 53 -3.915706 2 C dxx
10 -3.710574 1 C s 313 -3.709432 15 H s
97 -3.300464 4 N s 85 3.141903 3 C dyy
6 3.053222 1 C s 83 -3.065310 3 C dxy
194 -2.743285 8 N s 7 2.213296 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933199D+00
MO Center= 9.4D-01, 4.6D-01, -5.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.313383 4 N dxz 204 1.137464 8 N dxz
113 -1.053060 4 N dxz 210 -0.878284 8 N dxz
109 -0.778553 4 N dyz 115 0.608750 4 N dyz
206 0.600517 8 N dyz 212 -0.467611 8 N dyz
84 -0.372608 3 C dxz 139 0.301297 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962647D+00
MO Center= 1.1D+00, 1.9D-01, -6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.865024 6 C s 97 -3.811500 4 N s
194 -2.595578 8 N s 43 -1.845904 2 C s
39 -1.660454 2 C s 132 -1.640252 6 C s
192 1.421823 8 N py 165 -1.321708 7 O s
95 -1.281143 4 N py 112 -1.222365 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985526D+00
MO Center= 7.9D-01, -6.8D-01, -5.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.536601 8 N dyz 212 -1.226251 8 N dyz
109 0.617228 4 N dyz 204 -0.618493 8 N dxz
251 0.585283 10 C dyz 265 0.535427 11 O pz
261 -0.525450 11 O pz 210 0.495824 8 N dxz
257 0.434060 11 O pz 164 -0.424529 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994370D+00
MO Center= 1.1D+00, 8.5D-01, -5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.492397 4 N dyz 115 -1.279854 4 N dyz
164 0.763462 7 O pz 168 -0.696437 7 O pz
152 0.655439 6 C dxz 160 -0.629793 7 O pz
107 0.610164 4 N dxz 86 0.515018 3 C dyz
113 -0.502969 4 N dxz 172 0.342758 7 O pz
Vector 273 Occ=0.000000D+00 E= 5.045940D+00
MO Center= -1.0D+00, 1.3D+00, 8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.699979 8 N s 40 2.686537 2 C px
233 -2.292606 10 C s 66 2.183554 3 C py
97 2.131236 4 N s 37 1.679129 2 C py
64 -1.612241 3 C s 137 1.564860 6 C px
198 1.567569 8 N s 136 -1.451089 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056755D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236222 1 C pz 22 -1.037792 1 C dyz
20 -0.823241 1 C dxz 303 0.794780 14 H s
293 -0.774279 13 H s 204 -0.686798 8 N dxz
298 0.630812 13 H pz 210 0.610656 8 N dxz
308 0.613553 14 H pz 113 -0.586725 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073922D+00
MO Center= 3.6D-01, -5.7D-01, -3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.979246 11 O pz 107 0.849831 4 N dxz
113 -0.820156 4 N dxz 257 -0.783004 11 O pz
164 -0.771473 7 O pz 210 0.717568 8 N dxz
204 -0.709077 8 N dxz 240 -0.683454 10 C pz
265 -0.675721 11 O pz 160 0.617861 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089041D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.030885 4 N s 194 -2.498262 8 N s
138 -2.338016 6 C py 163 -1.240553 7 O py
198 -1.188555 8 N s 167 1.168016 7 O py
43 1.134198 2 C s 103 -1.053487 4 N py
64 -0.988295 3 C s 199 -0.989181 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094577D+00
MO Center= 5.0D-01, -4.4D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.164868 8 N dxz 210 -1.148512 8 N dxz
154 -0.724232 6 C dyz 261 0.696719 11 O pz
115 -0.693120 4 N dyz 109 0.680786 4 N dyz
113 0.625978 4 N dxz 164 -0.622167 7 O pz
249 -0.611833 10 C dxz 107 -0.594248 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123749D+00
MO Center= 7.5D-01, -3.3D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.089636 8 N dyz 206 1.039216 8 N dyz
152 -0.790881 6 C dxz 261 0.788331 11 O pz
164 0.774777 7 O pz 113 0.744611 4 N dxz
107 -0.738805 4 N dxz 115 0.735048 4 N dyz
109 -0.654904 4 N dyz 55 -0.631469 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164234D+00
MO Center= -1.5D+00, -2.8D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.890400 8 N s 43 3.217304 2 C s
233 -2.892496 10 C s 14 -2.411278 1 C s
54 2.266228 2 C dxy 44 -2.009625 2 C px
237 -1.782447 10 C s 39 -1.527740 2 C s
234 -1.451279 10 C px 8 1.355935 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217758D+00
MO Center= -1.2D+00, -4.1D-01, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.921306 8 N s 56 2.162075 2 C dyy
248 1.634997 10 C dxy 53 -1.502233 2 C dxx
234 -1.503268 10 C px 209 1.294928 8 N dxy
39 -1.180573 2 C s 41 1.167185 2 C py
82 -1.159118 3 C dxx 54 -1.138894 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351982D+00
MO Center= 4.1D-01, 5.1D-01, -1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.999721 4 N s 68 2.821140 3 C s
14 2.308225 1 C s 54 2.215176 2 C dxy
112 2.031942 4 N dxy 209 1.884434 8 N dxy
140 -1.708900 6 C s 43 -1.612506 2 C s
230 -1.421417 10 C px 138 1.380318 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385136D+00
MO Center= 6.1D-01, 3.5D-01, -3.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.928109 1 C s 68 -2.777565 3 C s
112 2.641785 4 N dxy 40 2.424812 2 C px
136 -2.299499 6 C s 39 2.118393 2 C s
83 1.993988 3 C dxy 194 1.778492 8 N s
43 -1.661039 2 C s 140 -1.659695 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448121D+00
MO Center= 6.3D-01, 5.1D-01, -3.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.131266 4 N s 14 -3.460242 1 C s
233 -3.416990 10 C s 43 2.938931 2 C s
40 2.114123 2 C px 85 -1.903336 3 C dyy
65 1.849186 3 C px 94 1.658523 4 N px
140 1.600970 6 C s 313 1.547016 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506814D+00
MO Center= 8.8D-01, 4.1D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.869594 3 C s 111 2.130240 4 N dxx
140 -2.022130 6 C s 82 -1.936747 3 C dxx
64 -1.808789 3 C s 112 -1.565232 4 N dxy
209 -1.566961 8 N dxy 14 1.549446 1 C s
119 -1.512782 5 H s 39 -1.467975 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548166D+00
MO Center= 9.9D-01, -2.3D-01, -6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.424608 4 N s 194 3.292421 8 N s
233 3.122677 10 C s 153 -2.739485 6 C dyy
14 2.584193 1 C s 43 -2.497681 2 C s
229 -2.185721 10 C s 64 -2.158044 3 C s
132 -2.029217 6 C s 208 1.991909 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608008D+00
MO Center= 6.0D-01, -1.2D-01, -3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.031962 4 N s 198 3.816188 8 N s
101 -3.011493 4 N s 215 2.405576 9 H s
194 -2.252427 8 N s 234 -2.132673 10 C px
118 -2.102410 5 H s 54 1.972706 2 C dxy
41 1.852675 2 C py 85 -1.843280 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758443D+00
MO Center= 8.0D-01, -1.6D-02, -5.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515266 6 C dxy 41 3.185605 2 C py
68 -3.026817 3 C s 138 -2.861030 6 C py
234 -2.586023 10 C px 101 2.527083 4 N s
195 -2.311209 8 N px 233 2.204110 10 C s
209 -2.145569 8 N dxy 248 -2.081389 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911669D+00
MO Center= 1.1D+00, 2.6D-01, -6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.775477 4 N s 151 1.790917 6 C dxy
83 1.645996 3 C dxy 119 -1.429727 5 H s
216 1.420577 9 H s 138 -1.392765 6 C py
209 1.349142 8 N dxy 194 -1.336879 8 N s
112 1.324508 4 N dxy 118 -1.244377 5 H s
Vector 289 Occ=0.000000D+00 E= 6.036056D+00
MO Center= 9.1D-01, 2.0D-01, -5.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.045378 8 N dxy 83 2.944181 3 C dxy
248 -2.745834 10 C dxy 112 2.712011 4 N dxy
150 -1.990687 6 C dxx 53 1.875812 2 C dxx
153 1.816923 6 C dyy 313 1.770761 15 H s
56 -1.644401 2 C dyy 165 1.637113 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387958D+00
MO Center= 1.4D-01, -1.2D+00, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.210106 8 N s 248 -2.834770 10 C dxy
39 2.760336 2 C s 40 2.551612 2 C px
150 -2.538178 6 C dxx 97 2.464218 4 N s
250 -2.432435 10 C dyy 231 2.036957 10 C py
260 1.905369 11 O py 68 -1.875316 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454328D+00
MO Center= 1.5D+00, -3.1D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.821408 6 C px 150 2.534784 6 C dxx
97 -2.345225 4 N s 162 2.116336 7 O px
231 1.700136 10 C py 179 -1.590924 7 O dxx
132 1.490145 6 C s 43 1.397071 2 C s
166 1.226724 7 O px 260 1.198751 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820005D+00
MO Center= 1.0D+00, -8.4D-01, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.419047 7 O dyz 272 -1.232910 11 O dxz
183 -0.749629 7 O dyz 278 0.648897 11 O dxz
274 0.539775 11 O dyz 154 0.398042 6 C dyz
249 -0.337803 10 C dxz 280 -0.284679 11 O dyz
197 0.205986 8 N pz 57 0.204252 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838252D+00
MO Center= 8.3D-01, -9.5D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.352062 7 O dyz 272 1.256707 11 O dxz
183 -0.733725 7 O dyz 278 -0.681760 11 O dxz
274 -0.642682 11 O dyz 154 0.468213 6 C dyz
249 0.435358 10 C dxz 57 -0.353879 2 C dyz
280 0.344468 11 O dyz 210 0.339184 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899925D+00
MO Center= 1.4D+00, -6.1D-01, -9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.675160 2 C s 68 -1.037235 3 C s
10 -0.998034 1 C s 150 -0.957958 6 C dxx
165 0.836723 7 O s 176 0.795537 7 O dyy
153 0.777901 6 C dyy 235 -0.739517 10 C py
178 -0.730969 7 O dzz 140 -0.717588 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935731D+00
MO Center= 4.5D-01, -1.2D+00, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.766149 10 C dxy 10 -1.349186 1 C s
43 1.306258 2 C s 209 1.288057 8 N dxy
14 -1.218398 1 C s 56 1.175848 2 C dyy
150 1.089909 6 C dxx 233 1.077501 10 C s
165 -0.984814 7 O s 153 -0.968529 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048874D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.621220 7 O dxz 181 -1.176417 7 O dxz
274 1.039688 11 O dyz 280 -0.753804 11 O dyz
152 -0.700653 6 C dxz 272 0.558797 11 O dxz
251 -0.462541 10 C dyz 168 0.405887 7 O pz
278 -0.400762 11 O dxz 265 -0.294905 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067298D+00
MO Center= 3.1D-01, -1.3D+00, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.496480 11 O dyz 175 -1.170179 7 O dxz
280 -1.105066 11 O dyz 181 0.867687 7 O dxz
251 -0.741868 10 C dyz 272 0.657927 11 O dxz
152 0.608544 6 C dxz 278 -0.489653 11 O dxz
55 0.454391 2 C dxz 265 -0.432743 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319868D+00
MO Center= 1.3D+00, -6.5D-01, -9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.152338 7 O s 151 1.990453 6 C dxy
262 1.797413 11 O s 194 1.612673 8 N s
250 -1.602111 10 C dyy 14 -1.413243 1 C s
174 -1.378985 7 O dxy 180 1.363724 7 O dxy
68 -1.183734 3 C s 271 -1.137094 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329918D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.930923 11 O s 165 2.544328 7 O s
151 -2.331460 6 C dxy 97 1.719669 4 N s
250 -1.614519 10 C dyy 174 1.400878 7 O dxy
180 -1.396273 7 O dxy 166 -1.308164 7 O px
150 -1.280709 6 C dxx 153 -1.281957 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340582D+00
MO Center= -4.8D-01, -1.8D+00, 1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.847561 11 O s 247 -2.068727 10 C dxx
39 1.910926 2 C s 248 -1.679242 10 C dxy
264 1.581661 11 O py 10 -1.550117 1 C s
43 -1.207050 2 C s 235 1.143754 10 C py
97 1.118727 4 N s 151 1.060125 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378335D+00
MO Center= 1.1D+00, -7.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.962203 7 O s 262 -5.724299 11 O s
39 4.786523 2 C s 235 -3.627925 10 C py
137 -2.797273 6 C px 166 -2.635197 7 O px
150 -2.511740 6 C dxx 250 2.247583 10 C dyy
68 -2.088879 3 C s 264 -2.078617 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653131D+00
MO Center= -8.4D-01, 7.6D-01, 6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.073839 3 C s 35 4.997161 2 C s
14 4.654117 1 C s 43 -4.510688 2 C s
64 4.264582 3 C s 39 3.834531 2 C s
237 2.361487 10 C s 52 -2.248047 2 C dzz
47 -2.233056 2 C dxx 50 -2.222220 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824481D+00
MO Center= 8.7D-01, -4.6D-02, -5.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.078342 6 C s 132 4.520202 6 C s
233 -3.609599 10 C s 229 -3.268350 10 C s
68 2.659768 3 C s 150 -2.622927 6 C dxx
144 -2.515562 6 C dxx 149 -2.492955 6 C dzz
147 -2.463753 6 C dyy 155 -2.312579 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826465D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.308390 1 C s 6 6.329588 1 C s
43 -5.009765 2 C s 14 4.955005 1 C s
21 -3.095680 1 C dyy 23 -3.103279 1 C dzz
18 -3.057384 1 C dxx 27 -2.583611 1 C dyy
29 -2.489456 1 C dzz 24 -2.416817 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851179D+00
MO Center= 1.9D-01, -2.0D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.256949 6 C s 233 6.177623 10 C s
229 4.043892 10 C s 43 -3.505620 2 C s
132 3.194261 6 C s 14 2.982932 1 C s
198 -2.513562 8 N s 68 -2.239196 3 C s
244 -2.184711 10 C dyy 241 -2.143960 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970152D+00
MO Center= -9.3D-01, 3.9D-01, 6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.777321 2 C s 68 -6.499968 3 C s
233 -5.811486 10 C s 35 3.804669 2 C s
10 -3.206349 1 C s 64 -3.125580 3 C s
43 -2.580832 2 C s 52 -2.149647 2 C dzz
47 -2.108547 2 C dxx 50 -2.117387 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.287006D+01
MO Center= 8.8D-01, 1.3D+00, -4.0D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.558532 4 N s 93 5.928762 4 N s
110 -3.202900 4 N dzz 111 -3.151024 4 N dxx
105 -3.133444 4 N dxx 108 -3.140977 4 N dyy
114 -3.111034 4 N dyy 116 -2.886534 4 N dzz
194 2.776169 8 N s 233 -2.417264 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289750D+01
MO Center= 9.0D-01, -7.7D-01, -6.5D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.807570 8 N s 190 5.926670 8 N s
207 -3.202711 8 N dzz 202 -3.143921 8 N dxx
211 -3.150933 8 N dyy 205 -3.131431 8 N dyy
208 -3.137525 8 N dxx 213 -2.907253 8 N dzz
68 -2.071155 3 C s 101 1.896440 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784571D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.620621 7 O s 161 7.289670 7 O s
173 -3.230385 7 O dxx 176 -3.215599 7 O dyy
178 -3.227786 7 O dzz 182 -2.816191 7 O dyy
184 -2.781630 7 O dzz 179 -2.677496 7 O dxx
43 2.587503 2 C s 137 -2.268235 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789397D+01
MO Center= -7.9D-01, -2.0D+00, 3.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.205477 11 O s 258 7.177112 11 O s
273 -3.237493 11 O dyy 270 -3.221052 11 O dxx
275 -3.224990 11 O dzz 235 2.901439 10 C py
276 -2.867313 11 O dxx 281 -2.867421 11 O dzz
279 -2.754582 11 O dyy 39 -2.645317 2 C s
Vector 311 Occ=0.000000D+00 E= 3.547004D+01
MO Center= -9.2D-01, 5.5D-01, 6.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.853350 2 C s 14 6.766280 1 C s
68 5.391005 3 C s 39 4.932106 2 C s
35 4.687548 2 C s 136 3.853248 6 C s
64 3.552956 3 C s 237 3.494098 10 C s
233 3.414969 10 C s 31 -3.361177 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563634D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.728459 1 C s 6 5.417261 1 C s
39 -4.954358 2 C s 2 -4.238839 1 C s
136 -3.997023 6 C s 14 2.997967 1 C s
27 -2.834485 1 C dyy 29 -2.639944 1 C dzz
21 -2.602209 1 C dyy 23 -2.614902 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598661D+01
MO Center= -4.7D-01, 1.7D-01, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.078928 10 C s 68 -4.777673 3 C s
229 3.776204 10 C s 43 -3.649585 2 C s
14 3.603523 1 C s 64 -3.518106 3 C s
136 3.169168 6 C s 225 -3.124147 10 C s
60 3.010985 3 C s 198 -2.625643 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600269D+01
MO Center= 6.9D-01, -4.4D-02, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.460155 6 C s 233 -4.276400 10 C s
132 3.995720 6 C s 43 -3.908565 2 C s
128 -3.684460 6 C s 150 -2.981737 6 C dxx
153 -2.907005 6 C dyy 155 -2.748072 6 C dzz
229 -2.554281 10 C s 225 2.371350 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638748D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.626325 2 C s 233 -6.603278 10 C s
68 -5.645437 3 C s 136 -4.988011 6 C s
35 3.701726 2 C s 31 -2.858016 2 C s
43 -2.730826 2 C s 64 -2.612934 3 C s
132 -2.538281 6 C s 14 2.261531 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151951D+01
MO Center= 8.9D-01, 5.2D-01, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.166291 4 N s 194 6.995529 8 N s
89 -3.538415 4 N s 93 3.271574 4 N s
136 -3.195980 6 C s 68 -3.132017 3 C s
111 -2.981264 4 N dxx 114 -2.916246 4 N dyy
186 -2.836530 8 N s 233 -2.841652 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198312D+01
MO Center= 8.9D-01, 2.0D-02, -5.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.170420 8 N s 97 -5.233858 4 N s
186 -3.569712 8 N s 190 3.572869 8 N s
93 -3.173092 4 N s 89 2.864696 4 N s
101 2.834146 4 N s 208 -2.840670 8 N dxx
211 -2.793791 8 N dyy 198 -2.750670 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758804D+01
MO Center= 2.7D+00, 1.7D-01, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790057 7 O s 161 5.005183 7 O s
157 -4.262496 7 O s 43 2.919139 2 C s
156 2.650206 7 O s 182 -2.602500 7 O dyy
184 -2.570534 7 O dzz 137 -2.524744 6 C px
179 -2.504208 7 O dxx 194 -2.384251 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781150D+01
MO Center= -8.2D-01, -2.0D+00, 3.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.475831 11 O s 258 4.915439 11 O s
254 -4.280046 11 O s 235 3.247090 10 C py
39 -3.058515 2 C s 276 -2.680276 11 O dxx
281 -2.674624 11 O dzz 253 2.654192 11 O s
279 -2.594323 11 O dyy 40 -2.349155 2 C px
center of mass
--------------
x = 0.12112746 y = -0.05601312 z = -0.00601632
moments of inertia (a.u.)
------------------
600.700478779772 -150.645578765540 79.758629575549
-150.645578765540 1252.828872405219 3.279402412984
79.758629575549 3.279402412984 1832.087861187586
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.713323 -0.690452 -0.690452 0.667582
1 0 1 0 1.601168 0.908546 0.908546 -0.215925
1 0 0 1 0.059456 -0.027164 -0.027164 0.113785
2 2 0 0 -45.789141 -363.726004 -363.726004 681.662867
2 1 1 0 -4.231062 -36.396785 -36.396785 68.562507
2 1 0 1 0.372116 22.078697 22.078697 -43.785278
2 0 2 0 -36.775189 -179.865863 -179.865863 322.956537
2 0 1 1 0.294027 0.609900 0.609900 -0.925773
2 0 0 2 -39.161966 -23.748825 -23.748825 8.335684
Line search:
step= 1.00 grad=-2.2D-06 hess= 6.5D-07 energy= -454.294914 mode=accept
new step= 1.00 predicted energy= -454.294914
--------
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 -2.70832691 0.22931349 0.18243586
2 C 6.0000 -1.21457397 0.26867963 0.08463969
3 C 6.0000 -0.49532747 1.40602927 0.04895496
4 N 7.0000 0.87905032 1.41893357 -0.03891791
5 H 1.0000 1.38802122 2.28582063 -0.06941271
6 C 6.0000 1.65530169 0.27448792 -0.10431619
7 O 8.0000 2.86568397 0.29695382 -0.18502945
8 N 7.0000 0.90414385 -0.88423417 -0.06676548
9 H 1.0000 1.42544681 -1.74785821 -0.11653065
10 C 6.0000 -0.49181563 -1.00360210 0.02283998
11 O 8.0000 -1.01142760 -2.10353995 0.04333547
12 H 1.0000 -3.12312385 1.23448219 0.24194229
13 H 1.0000 -3.02423136 -0.33149775 1.06249446
14 H 1.0000 -3.14151141 -0.27610309 -0.68137025
15 H 1.0000 -0.95928875 2.38123747 0.08909903
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6175941911
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6675816527 -0.2159251674 0.1137848069
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51973E-06
Largest S eigenvalue : 8.02808E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 9597.1
Time prior to 1st pass: 9597.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949141138 -8.94D+02 2.97D-07 6.07D-09 9679.0
d= 0,ls=0.0,diis 2 -454.2949141122 1.56D-09 6.25D-07 2.01D-08 9760.9
Total DFT energy = -454.294914112217
One electron energy = -1488.524273421940
Coulomb energy = 655.098737202455
Exchange-Corr. energy = -60.486972083842
Nuclear repulsion energy = 439.617594191111
Numeric. integr. density = 65.999948090723
Total iterative time = 163.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911801D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044175 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911557D+01
MO Center= -1.0D+00, -2.1D+00, 4.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047178 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439524D+01
MO Center= 8.8D-01, 1.4D+00, -3.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457121 4 N s
97 0.058623 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438077D+01
MO Center= 9.0D-01, -8.8D-01, -6.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457104 8 N s
194 0.066733 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033509D+01
MO Center= 1.7D+00, 2.7D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076046 6 C s 132 0.026751 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030182D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452865 10 C s
233 0.063041 10 C s 229 0.029126 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025847D+01
MO Center= -5.0D-01, 1.4D+00, 4.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565193 3 C s 60 0.452710 3 C s
68 0.056789 3 C s 64 0.032931 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020955D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565163 2 C s 31 0.452626 2 C s
39 0.057176 2 C s 43 -0.051864 2 C s
14 0.047231 1 C s 35 0.033905 2 C s
44 0.025206 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018603D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057043 1 C s 6 0.037579 1 C s
14 0.035327 1 C s 43 -0.035173 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091556D+00
MO Center= 1.6D+00, 9.3D-02, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331942 7 O s 132 0.246718 6 C s
165 0.220109 7 O s 190 0.196087 8 N s
93 0.186878 4 N s 258 0.129644 11 O s
157 -0.114655 7 O s 136 0.111914 6 C s
128 -0.107318 6 C s 229 0.106250 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059766D+00
MO Center= -2.4D-01, -1.3D+00, 1.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409617 11 O s 262 0.298916 11 O s
229 0.212569 10 C s 161 -0.185384 7 O s
165 -0.147101 7 O s 254 -0.141917 11 O s
233 0.106720 10 C s 225 -0.096515 10 C s
253 -0.092150 11 O s 260 0.091817 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923615D-01
MO Center= 1.0D+00, 7.3D-01, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366480 4 N s 161 -0.281018 7 O s
165 -0.195730 7 O s 64 0.162860 3 C s
97 0.149134 4 N s 89 -0.123326 4 N s
258 -0.121969 11 O s 133 -0.121334 6 C px
190 0.121861 8 N s 129 -0.097734 6 C px
Vector 13 Occ=2.000000D+00 E=-9.402864D-01
MO Center= 7.3D-01, -3.7D-01, -5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420217 8 N s 93 -0.226447 4 N s
194 0.195601 8 N s 258 -0.176043 11 O s
186 -0.143707 8 N s 97 -0.124917 4 N s
262 -0.116248 11 O s 134 -0.095325 6 C py
185 -0.094231 8 N s 230 0.086848 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306443D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335350 2 C s 64 0.226944 3 C s
6 0.195422 1 C s 14 0.139813 1 C s
93 -0.139526 4 N s 39 0.137220 2 C s
43 -0.129463 2 C s 31 -0.127759 2 C s
229 0.105401 10 C s 30 -0.086096 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276205D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309687 1 C s 64 -0.263865 3 C s
132 0.162081 6 C s 94 0.140760 4 N px
10 0.119248 1 C s 2 -0.114289 1 C s
161 -0.101168 7 O s 68 -0.099460 3 C s
36 -0.094662 2 C px 90 0.094978 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914529D-01
MO Center= -3.3D-01, 1.5D-01, 2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209541 10 C s 6 0.202478 1 C s
35 -0.120726 2 C s 64 0.113426 3 C s
95 0.113854 4 N py 190 0.112869 8 N s
191 0.110823 8 N px 215 0.110325 9 H s
231 -0.099197 10 C py 132 -0.094344 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756643D-01
MO Center= 5.9D-01, 5.8D-04, -3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234492 6 C s 229 -0.213824 10 C s
191 0.168240 8 N px 258 0.146809 11 O s
192 0.142571 8 N py 95 -0.135052 4 N py
64 0.129108 3 C s 262 0.127042 11 O s
118 -0.122852 5 H s 187 0.111426 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842631D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218725 4 N px 35 0.198285 2 C s
65 -0.187871 3 C px 90 0.148160 4 N px
6 -0.137191 1 C s 61 -0.132095 3 C px
118 0.123863 5 H s 98 0.101296 4 N px
191 0.099764 8 N px 215 0.099211 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777877D-01
MO Center= -3.3D-02, 1.4D-01, 5.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165630 6 C py 230 0.164995 10 C px
95 -0.163388 4 N py 37 0.159123 2 C py
191 -0.144089 8 N px 130 0.114191 6 C py
91 -0.111948 4 N py 226 0.112151 10 C px
64 0.109961 3 C s 33 0.109299 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337070D-01
MO Center= 4.0D-01, 3.4D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215508 8 N py 215 -0.176240 9 H s
66 0.149057 3 C py 188 0.147785 8 N py
313 0.136528 15 H s 214 -0.129328 9 H s
95 0.125080 4 N py 65 -0.110105 3 C px
312 0.109373 15 H s 118 0.108757 5 H s
Vector 21 Occ=2.000000D+00 E=-4.948260D-01
MO Center= 7.3D-01, 1.2D-01, -4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198345 6 C pz 96 0.173595 4 N pz
193 0.173578 8 N pz 197 0.141907 8 N pz
100 0.140504 4 N pz 131 0.131717 6 C pz
232 0.126406 10 C pz 164 0.123700 7 O pz
92 0.114013 4 N pz 189 0.114021 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854967D-01
MO Center= -9.3D-02, 1.1D-01, 8.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179408 11 O s 262 -0.179101 11 O s
66 0.171992 3 C py 260 0.165912 11 O py
229 0.146728 10 C s 313 0.139508 15 H s
62 0.125953 3 C py 165 -0.124984 7 O s
132 0.120278 6 C s 95 -0.119019 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548307D-01
MO Center= 1.9D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299399 7 O px 165 0.291697 7 O s
161 0.227163 7 O s 158 0.215183 7 O px
133 -0.205677 6 C px 166 0.195012 7 O px
129 -0.140758 6 C px 14 0.137085 1 C s
132 -0.130522 6 C s 43 -0.116895 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414734D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243567 11 O s 260 0.233285 11 O py
231 -0.181123 10 C py 258 -0.173846 11 O s
256 0.167164 11 O py 264 0.150510 11 O py
259 0.146410 11 O px 8 0.130506 1 C py
227 -0.122955 10 C py 255 0.104219 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386273D-01
MO Center= -1.4D+00, -5.4D-02, 8.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218301 1 C pz 5 0.155913 1 C pz
303 -0.151693 14 H s 293 0.147172 13 H s
13 0.137441 1 C pz 135 -0.129767 6 C pz
38 0.118246 2 C pz 164 -0.116606 7 O pz
302 -0.107177 14 H s 232 0.104495 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180185D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249151 1 C px 36 -0.239751 2 C px
3 0.171433 1 C px 32 -0.162624 2 C px
40 -0.139916 2 C px 11 0.138188 1 C px
35 0.108888 2 C s 94 -0.102382 4 N px
230 0.093321 10 C px 43 0.092516 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102589D-01
MO Center= -7.3D-01, -6.1D-01, 3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212276 11 O pz 232 0.200394 10 C pz
265 0.176670 11 O pz 96 -0.146750 4 N pz
257 0.144667 11 O pz 9 -0.143506 1 C pz
193 0.137759 8 N pz 228 0.134522 10 C pz
236 0.121654 10 C pz 100 -0.118507 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012070D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245189 1 C py 283 0.218068 12 H s
4 0.176276 1 C py 282 0.154708 12 H s
12 0.151340 1 C py 231 0.131280 10 C py
284 0.122017 12 H s 293 -0.109074 13 H s
37 -0.107866 2 C py 259 -0.105909 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718099D-01
MO Center= 4.5D-01, 6.7D-01, -2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209192 4 N pz 164 -0.201575 7 O pz
67 0.194541 3 C pz 100 0.180262 4 N pz
168 -0.169122 7 O pz 71 0.138767 3 C pz
92 0.137579 4 N pz 160 -0.137538 7 O pz
63 0.129039 3 C pz 135 -0.118935 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092401D-01
MO Center= 1.9D+00, -4.1D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361492 7 O py 167 0.324224 7 O py
159 0.251114 7 O py 151 0.150300 6 C dxy
259 -0.129915 11 O px 190 0.129052 8 N s
263 -0.115852 11 O px 260 0.104878 11 O py
255 -0.090681 11 O px 264 0.089545 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009512D-01
MO Center= 7.9D-01, -9.2D-01, -6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304450 8 N pz 197 0.281069 8 N pz
261 -0.239147 11 O pz 164 -0.215671 7 O pz
265 -0.209396 11 O pz 189 0.201015 8 N pz
168 -0.187643 7 O pz 257 -0.163337 11 O pz
160 -0.147507 7 O pz 201 0.075338 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809313D-01
MO Center= -2.1D-01, -1.4D+00, -8.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327320 11 O px 263 0.305744 11 O px
255 0.228025 11 O px 163 0.182555 7 O py
167 0.171201 7 O py 260 -0.154451 11 O py
264 -0.143515 11 O py 191 0.127891 8 N px
159 0.126313 7 O py 256 -0.106827 11 O py
Vector 33 Occ=2.000000D+00 E=-2.559075D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243317 2 C pz 96 -0.226895 4 N pz
100 -0.228025 4 N pz 42 0.208137 2 C pz
71 0.163652 3 C pz 34 0.160383 2 C pz
67 0.160491 3 C pz 164 0.159570 7 O pz
92 -0.150705 4 N pz 168 0.146813 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.693417D-02
MO Center= -5.0D-01, 2.3D-01, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.584067 2 C pz 75 -0.549791 3 C pz
71 -0.408227 3 C pz 236 0.281423 10 C pz
67 -0.264546 3 C pz 42 0.243465 2 C pz
104 0.222943 4 N pz 232 0.208197 10 C pz
17 -0.193890 1 C pz 265 -0.186657 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.468934D-02
MO Center= -9.5D-03, 2.9D+00, 2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.427542 1 C s 315 -2.393134 15 H s
237 1.648350 10 C s 74 1.519249 3 C py
43 -1.396426 2 C s 120 -1.056525 5 H s
44 0.986671 2 C px 72 0.612507 3 C s
239 0.605142 10 C py 73 -0.549343 3 C px
Vector 36 Occ=0.000000D+00 E=-5.694210D-03
MO Center= 8.9D-01, 2.1D-02, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626506 2 C pz 139 0.534527 6 C pz
135 0.333585 6 C pz 75 -0.325652 3 C pz
240 -0.318337 10 C pz 236 -0.303220 10 C pz
168 -0.251141 7 O pz 131 0.220144 6 C pz
172 -0.214346 7 O pz 42 0.209886 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.201589D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.720338 1 C s 43 -4.964244 2 C s
237 2.687092 10 C s 285 -1.594388 12 H s
305 -1.225570 14 H s 295 -1.212982 13 H s
120 1.161653 5 H s 72 -1.046120 3 C s
239 0.901620 10 C py 44 0.834863 2 C px
Vector 38 Occ=0.000000D+00 E= 4.483517D-03
MO Center= 5.9D-01, -7.3D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847569 2 C s 217 -1.645036 9 H s
315 1.638420 15 H s 101 1.478610 4 N s
14 -1.357669 1 C s 140 -1.355971 6 C s
44 -1.334203 2 C px 237 -1.108039 10 C s
285 1.098045 12 H s 238 0.848840 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561929D-02
MO Center= -3.1D-01, 3.3D-01, -3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.818711 1 C s 43 -3.695252 2 C s
315 3.257209 15 H s 217 1.984046 9 H s
120 -1.891294 5 H s 72 -1.688120 3 C s
74 -1.612496 3 C py 305 -1.588990 14 H s
295 -1.399407 13 H s 198 1.192919 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830704D-02
MO Center= -1.6D+00, 2.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.970756 13 H s 305 -1.927895 14 H s
75 1.127995 3 C pz 46 -0.983687 2 C pz
240 0.548724 10 C pz 143 0.544645 6 C pz
104 -0.428812 4 N pz 43 0.376165 2 C s
201 -0.334657 8 N pz 17 -0.310553 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.742517D-02
MO Center= -1.2D+00, 7.7D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.080088 1 C s 43 -10.032673 2 C s
237 4.992444 10 C s 44 3.238038 2 C px
315 3.133361 15 H s 285 -3.098234 12 H s
15 2.494930 1 C px 45 2.231540 2 C py
72 -2.057159 3 C s 101 -2.061781 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655290D-02
MO Center= -7.3D-01, 3.6D-01, 9.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.372659 1 C s 285 4.082395 12 H s
43 -3.905630 2 C s 237 3.145609 10 C s
315 -2.435980 15 H s 44 2.314053 2 C px
198 -1.851262 8 N s 15 1.775973 1 C px
295 -1.641287 13 H s 305 -1.463386 14 H s
Vector 43 Occ=0.000000D+00 E= 5.322053D-02
MO Center= -1.2D+00, 1.8D-01, 2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.203285 14 H s 295 3.151286 13 H s
46 1.741439 2 C pz 17 -1.728219 1 C pz
75 -1.308532 3 C pz 240 -1.002443 10 C pz
143 -0.980326 6 C pz 201 0.581335 8 N pz
104 0.401599 4 N pz 71 0.170182 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.809491D-02
MO Center= -4.5D-01, 2.9D-01, 3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.534905 1 C pz 295 -1.350648 13 H s
75 1.276410 3 C pz 305 1.087383 14 H s
143 -0.947784 6 C pz 240 -0.834289 10 C pz
46 -0.815012 2 C pz 315 -0.553408 15 H s
285 0.404017 12 H s 43 0.371595 2 C s
Vector 45 Occ=0.000000D+00 E= 7.218655D-02
MO Center= 5.1D-01, 2.9D-01, -1.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.749286 15 H s 43 5.350197 2 C s
285 4.130210 12 H s 72 3.141368 3 C s
74 3.105815 3 C py 101 -2.789690 4 N s
141 -2.743860 6 C px 14 -2.379973 1 C s
44 -1.634582 2 C px 198 -1.548719 8 N s
Vector 46 Occ=0.000000D+00 E= 7.381276D-02
MO Center= -6.2D-01, 7.7D-01, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.077430 2 C s 14 -18.217865 1 C s
237 -8.585765 10 C s 44 -8.384286 2 C px
72 6.027133 3 C s 15 -4.898967 1 C px
73 3.169103 3 C px 45 -3.068734 2 C py
101 -3.078991 4 N s 140 2.893894 6 C s
Vector 47 Occ=0.000000D+00 E= 8.234177D-02
MO Center= -1.1D+00, 9.4D-01, 8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.711671 1 C s 43 -15.586655 2 C s
237 8.938770 10 C s 44 7.708821 2 C px
315 -7.632317 15 H s 74 7.168640 3 C py
15 5.504297 1 C px 239 5.221615 10 C py
140 -5.087695 6 C s 45 2.140436 2 C py
Vector 48 Occ=0.000000D+00 E= 9.323710D-02
MO Center= -5.7D-01, 1.8D+00, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.938972 6 C s 315 -4.877686 15 H s
74 4.507634 3 C py 73 -3.025742 3 C px
120 -2.791225 5 H s 101 -2.391782 4 N s
72 2.257294 3 C s 238 -1.927148 10 C px
237 1.850788 10 C s 44 1.678532 2 C px
Vector 49 Occ=0.000000D+00 E= 9.831939D-02
MO Center= -7.8D-01, 2.8D-01, 3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.926006 1 C pz 46 -1.084575 2 C pz
294 -1.020165 13 H s 304 0.991382 14 H s
295 -0.939915 13 H s 305 0.786461 14 H s
236 -0.446362 10 C pz 139 -0.408498 6 C pz
13 0.382191 1 C pz 201 0.382438 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085290D-01
MO Center= 7.1D-02, -4.2D-01, -2.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.846994 8 N s 73 6.999894 3 C px
101 -7.023183 4 N s 43 5.539378 2 C s
14 -5.242715 1 C s 140 -5.225187 6 C s
237 -4.991504 10 C s 120 -4.130621 5 H s
45 4.078792 2 C py 217 3.176522 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127180D-01
MO Center= 7.4D-02, -5.2D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.893334 14 H s 295 -2.681519 13 H s
240 2.665103 10 C pz 143 -1.678937 6 C pz
17 1.657119 1 C pz 46 -1.541344 2 C pz
75 0.890021 3 C pz 14 -0.602700 1 C s
43 0.478996 2 C s 269 -0.449956 11 O pz
Vector 52 Occ=0.000000D+00 E= 1.141728D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.059900 1 C s 43 -9.384593 2 C s
238 -6.301386 10 C px 285 -4.028378 12 H s
237 3.904696 10 C s 217 3.745441 9 H s
198 3.662684 8 N s 45 3.516067 2 C py
295 -2.661089 13 H s 305 -2.477239 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198408D-01
MO Center= 2.8D-01, 3.4D-01, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.174228 1 C s 140 -7.447593 6 C s
73 6.119446 3 C px 237 4.632101 10 C s
141 4.285280 6 C px 142 -4.241258 6 C py
74 3.405546 3 C py 72 2.836258 3 C s
315 -2.679565 15 H s 266 -2.163082 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223435D-01
MO Center= -1.1D+00, 5.8D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.564092 1 C pz 295 -4.199442 13 H s
305 4.190588 14 H s 46 -1.445152 2 C pz
43 -1.297505 2 C s 143 1.172749 6 C pz
75 -0.895958 3 C pz 140 0.891636 6 C s
304 0.850809 14 H s 294 -0.819877 13 H s
Vector 55 Occ=0.000000D+00 E= 1.266765D-01
MO Center= -3.3D-01, -4.0D-01, 4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.494594 2 C s 14 -13.809625 1 C s
238 9.513148 10 C px 45 -9.223019 2 C py
44 -7.660033 2 C px 142 5.402084 6 C py
72 4.614821 3 C s 15 -4.329313 1 C px
285 -3.825974 12 H s 237 -3.261261 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334933D-01
MO Center= 1.6D-01, -2.0D-01, -2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.373447 1 C s 140 -7.640457 6 C s
315 4.400141 15 H s 73 4.330494 3 C px
141 4.351685 6 C px 237 4.106364 10 C s
120 -3.539997 5 H s 238 3.376923 10 C px
16 -3.210268 1 C py 305 -2.998921 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417806D-01
MO Center= 8.6D-02, 8.8D-01, 1.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.883102 2 C s 14 -11.116973 1 C s
315 -8.829280 15 H s 72 8.682635 3 C s
74 5.492935 3 C py 103 -5.350644 4 N py
217 -4.144174 9 H s 68 -3.923165 3 C s
142 -3.663241 6 C py 285 3.448263 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442155D-01
MO Center= -9.9D-01, -4.7D-02, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.752318 2 C pz 240 -3.564118 10 C pz
75 -3.227223 3 C pz 17 -2.490420 1 C pz
143 0.718638 6 C pz 44 0.594531 2 C px
42 -0.449865 2 C pz 295 0.382502 13 H s
305 -0.349289 14 H s 269 0.285127 11 O pz
Vector 59 Occ=0.000000D+00 E= 1.533008D-01
MO Center= -1.4D+00, 4.1D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.448266 2 C s 14 11.737795 1 C s
140 7.790784 6 C s 285 -6.693000 12 H s
16 4.798501 1 C py 73 4.636403 3 C px
72 -4.438883 3 C s 315 3.912399 15 H s
101 -3.094168 4 N s 237 2.864739 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616635D-01
MO Center= -9.2D-01, 7.9D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.982172 12 H s 43 6.928365 2 C s
315 6.582538 15 H s 74 -6.439962 3 C py
14 -5.710870 1 C s 140 -5.488216 6 C s
15 -4.888233 1 C px 142 -4.095091 6 C py
101 3.855358 4 N s 102 3.586880 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728667D-01
MO Center= -6.8D-01, -2.3D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.756188 2 C s 14 -21.167183 1 C s
44 -11.356228 2 C px 237 -10.341193 10 C s
239 -6.705451 10 C py 15 -5.837596 1 C px
140 5.601604 6 C s 72 5.450243 3 C s
142 -5.393048 6 C py 74 -4.088058 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738347D-01
MO Center= -1.5D+00, 1.2D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.352568 14 H s 43 5.230269 2 C s
295 5.005817 13 H s 14 -4.271944 1 C s
17 -4.090417 1 C pz 44 -2.580824 2 C px
237 -2.213806 10 C s 104 -2.020889 4 N pz
46 1.993142 2 C pz 240 -1.886757 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810391D-01
MO Center= -5.0D-01, -1.3D-01, -7.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.374428 1 C s 43 -11.405639 2 C s
238 8.721792 10 C px 45 7.242832 2 C py
198 -6.957121 8 N s 15 6.299279 1 C px
16 -5.873869 1 C py 237 5.230499 10 C s
285 5.113967 12 H s 142 -3.677802 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963178D-01
MO Center= -5.1D-01, 4.0D-01, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.612101 2 C s 14 39.043896 1 C s
44 21.619672 2 C px 237 20.205816 10 C s
15 8.747437 1 C px 45 7.098766 2 C py
238 -6.668351 10 C px 72 -6.556323 3 C s
239 6.435011 10 C py 101 -4.958759 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979874D-01
MO Center= 4.7D-01, 4.5D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.557299 4 N s 140 -7.362337 6 C s
198 6.924467 8 N s 14 -6.318784 1 C s
136 -5.213176 6 C s 43 5.154497 2 C s
73 -4.728969 3 C px 74 4.436171 3 C py
315 -4.150009 15 H s 39 3.149723 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999620D-01
MO Center= -1.2D+00, 9.2D-02, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.493528 2 C s 14 4.461055 1 C s
44 2.530168 2 C px 237 2.410638 10 C s
294 -2.288218 13 H s 304 2.201933 14 H s
75 -2.022007 3 C pz 240 1.785338 10 C pz
104 1.626109 4 N pz 201 -1.569020 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055642D-01
MO Center= -1.4D+00, 1.9D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.365929 1 C s 43 -67.310399 2 C s
237 31.706008 10 C s 44 29.063367 2 C px
15 14.795226 1 C px 72 -14.219277 3 C s
45 13.272312 2 C py 140 -11.607341 6 C s
239 5.302331 10 C py 199 5.151371 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117837D-01
MO Center= -2.0D-02, 2.7D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.950452 6 C s 14 14.951472 1 C s
238 11.430806 10 C px 73 9.878278 3 C px
237 7.310681 10 C s 72 6.698269 3 C s
15 6.146937 1 C px 198 -6.086090 8 N s
74 5.947212 3 C py 102 5.657458 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126937D-01
MO Center= 8.7D-01, -1.3D-01, -5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.049559 8 N pz 46 2.624665 2 C pz
240 -2.415743 10 C pz 104 2.379502 4 N pz
143 -2.070836 6 C pz 75 -1.862360 3 C pz
295 1.536432 13 H s 14 -1.503543 1 C s
305 -1.430338 14 H s 43 1.097329 2 C s
Vector 70 Occ=0.000000D+00 E= 2.345402D-01
MO Center= 3.3D-02, 7.7D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.803801 1 C s 43 -20.356280 2 C s
140 -17.202118 6 C s 73 8.509708 3 C px
44 6.743499 2 C px 45 6.745919 2 C py
15 6.612142 1 C px 72 -6.215518 3 C s
198 6.106269 8 N s 315 5.932133 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409099D-01
MO Center= 1.0D-01, 1.0D-01, 6.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.072879 4 N s 74 5.850588 3 C py
315 -5.279909 15 H s 14 -5.218685 1 C s
73 -4.939347 3 C px 136 -3.982101 6 C s
45 -3.668271 2 C py 238 -2.368786 10 C px
198 2.172356 8 N s 43 1.882091 2 C s
Vector 72 Occ=0.000000D+00 E= 2.437984D-01
MO Center= -4.8D-01, -1.3D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.611456 1 C s 43 -21.502712 2 C s
73 8.409123 3 C px 44 7.741241 2 C px
45 7.623802 2 C py 237 7.332181 10 C s
140 -6.559718 6 C s 200 -6.441477 8 N py
15 6.349223 1 C px 238 -5.992631 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610276D-01
MO Center= -7.6D-02, 3.7D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.932817 2 C s 14 -12.496328 1 C s
140 -8.698247 6 C s 238 6.762661 10 C px
198 -5.850200 8 N s 237 -5.665762 10 C s
74 -5.358016 3 C py 44 -4.596107 2 C px
285 4.282360 12 H s 72 3.842526 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630857D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.254832 2 C pz 240 -1.997686 10 C pz
172 1.889092 7 O pz 143 -1.836359 6 C pz
17 -1.537295 1 C pz 295 1.290968 13 H s
269 1.237658 11 O pz 305 -1.202789 14 H s
201 1.049374 8 N pz 74 -0.626739 3 C py
Vector 75 Occ=0.000000D+00 E= 2.714995D-01
MO Center= 6.9D-01, -2.4D-01, -2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.682337 2 C s 14 -15.164906 1 C s
44 -12.191051 2 C px 198 9.815062 8 N s
237 -9.474553 10 C s 238 6.925380 10 C px
45 -6.439983 2 C py 101 -6.332141 4 N s
140 -5.611412 6 C s 73 5.111164 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865805D-01
MO Center= 8.6D-01, 7.0D-01, -4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.231284 4 N s 198 -10.004395 8 N s
238 6.928323 10 C px 74 -6.203324 3 C py
72 -6.063102 3 C s 73 -5.346254 3 C px
315 5.218179 15 H s 43 -4.412473 2 C s
102 -3.628880 4 N px 103 3.642789 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982300D-01
MO Center= 5.0D-01, 8.5D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.964784 8 N s 74 -13.312653 3 C py
315 11.137810 15 H s 14 -9.635352 1 C s
103 8.757061 4 N py 237 -7.848074 10 C s
238 -6.021622 10 C px 45 4.799094 2 C py
119 -4.520553 5 H s 142 4.348534 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031598D-01
MO Center= -4.5D-01, -8.0D-01, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.362118 1 C s 238 8.954285 10 C px
198 -6.628408 8 N s 74 5.787228 3 C py
216 5.357441 9 H s 200 4.917536 8 N py
237 4.689806 10 C s 15 4.660275 1 C px
199 -4.451810 8 N px 239 4.422573 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043272D-01
MO Center= -2.1D-01, -1.3D+00, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.978799 3 C px 140 -9.878214 6 C s
14 9.335674 1 C s 101 -8.400920 4 N s
45 8.011023 2 C py 233 -6.105411 10 C s
239 -6.114618 10 C py 136 -5.718304 6 C s
200 5.456951 8 N py 141 5.317185 6 C px
Vector 80 Occ=0.000000D+00 E= 3.177226D-01
MO Center= 8.7D-02, -8.1D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.361793 2 C px 43 -5.030062 2 C s
101 -4.535588 4 N s 240 -4.128113 10 C pz
140 -3.945564 6 C s 14 3.742069 1 C s
10 -3.429893 1 C s 103 -3.061602 4 N py
119 2.824053 5 H s 15 2.799882 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187643D-01
MO Center= -1.9D-01, -1.3D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.775030 2 C px 43 -8.168292 2 C s
101 -6.583646 4 N s 140 -5.561810 6 C s
14 5.341365 1 C s 10 -5.083751 1 C s
103 -4.820832 4 N py 119 4.457814 5 H s
15 4.073473 1 C px 237 3.676900 10 C s
Vector 82 Occ=0.000000D+00 E= 3.284096D-01
MO Center= 1.4D-01, 1.4D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.359315 1 C s 43 -16.774238 2 C s
237 9.325418 10 C s 142 7.851097 6 C py
199 6.503311 8 N px 72 -5.537897 3 C s
102 -5.241191 4 N px 39 -4.351026 2 C s
10 3.877080 1 C s 103 -3.853604 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412331D-01
MO Center= 1.2D+00, -8.8D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.532336 1 C s 140 -25.907372 6 C s
43 -22.493460 2 C s 44 19.543172 2 C px
237 18.449236 10 C s 141 11.134300 6 C px
15 6.631204 1 C px 45 5.576866 2 C py
39 -4.452707 2 C s 238 4.233449 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575093D-01
MO Center= 3.3D-01, -9.6D-02, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.892853 2 C s 14 -15.146729 1 C s
238 12.167744 10 C px 72 7.972989 3 C s
140 -6.651749 6 C s 102 5.807024 4 N px
44 -5.744942 2 C px 200 5.423446 8 N py
169 -5.333716 7 O s 74 5.214718 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645114D-01
MO Center= -5.0D-01, -4.7D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.907435 11 O s 74 7.748285 3 C py
200 -7.135917 8 N py 14 6.804751 1 C s
198 5.645161 8 N s 103 -5.536327 4 N py
45 -5.483024 2 C py 216 -5.360930 9 H s
237 5.011240 10 C s 142 4.922418 6 C py
Vector 86 Occ=0.000000D+00 E= 3.702204D-01
MO Center= 1.6D-01, -3.0D-01, -3.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.384840 2 C s 14 -14.895188 1 C s
103 -9.739875 4 N py 44 -9.355784 2 C px
200 -8.322165 8 N py 237 -7.863008 10 C s
45 -6.544087 2 C py 238 6.195263 10 C px
72 5.752879 3 C s 198 -5.344821 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959072D-01
MO Center= 2.5D-01, -2.4D-01, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.178194 2 C s 74 -6.936354 3 C py
169 -5.992367 7 O s 73 5.655343 3 C px
315 5.547651 15 H s 44 -5.371643 2 C px
239 -5.055265 10 C py 266 -4.634220 11 O s
198 3.869970 8 N s 39 -3.709604 2 C s
Vector 88 Occ=0.000000D+00 E= 4.205905D-01
MO Center= 2.5D-01, -4.1D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -37.909414 2 C s 14 36.544331 1 C s
44 17.350399 2 C px 237 16.472857 10 C s
169 10.538371 7 O s 72 -9.492103 3 C s
15 7.997388 1 C px 140 -7.786052 6 C s
45 6.615992 2 C py 266 -5.850484 11 O s
Vector 89 Occ=0.000000D+00 E= 4.238554D-01
MO Center= -2.0D+00, 4.9D-01, 8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.464953 2 C s 14 -6.765268 1 C s
44 -3.328029 2 C px 17 -3.099157 1 C pz
237 -3.055587 10 C s 305 -2.081380 14 H s
72 1.983001 3 C s 295 1.977596 13 H s
294 1.889607 13 H s 304 -1.853167 14 H s
Vector 90 Occ=0.000000D+00 E= 4.478082D-01
MO Center= -7.3D-01, 4.4D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.939924 2 C s 14 -9.300529 1 C s
68 -8.802485 3 C s 233 8.800265 10 C s
72 6.598686 3 C s 101 6.450061 4 N s
198 -5.604047 8 N s 39 5.402439 2 C s
44 -5.184228 2 C px 103 -4.859886 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539471D-01
MO Center= -1.1D+00, -2.0D-01, 7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.365767 1 C s 43 -47.359782 2 C s
237 23.414015 10 C s 44 20.415263 2 C px
140 -11.913289 6 C s 15 11.341879 1 C px
45 10.849723 2 C py 39 9.381696 2 C s
72 -7.910872 3 C s 68 -7.197480 3 C s
Vector 92 Occ=0.000000D+00 E= 4.617515D-01
MO Center= 6.1D-01, 2.2D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.212056 3 C s 199 7.677470 8 N px
233 7.231894 10 C s 10 -5.466115 1 C s
102 4.402663 4 N px 73 4.242162 3 C px
266 3.943788 11 O s 119 -3.892710 5 H s
40 -3.703441 2 C px 140 -3.570166 6 C s
Vector 93 Occ=0.000000D+00 E= 4.711963D-01
MO Center= -1.1D+00, 4.4D-01, 6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.929003 1 C pz 295 -1.454619 13 H s
68 -1.445337 3 C s 305 1.308711 14 H s
294 -0.987900 13 H s 304 0.879196 14 H s
198 -0.806519 8 N s 136 0.792935 6 C s
75 -0.760384 3 C pz 13 -0.694322 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.878078D-01
MO Center= -2.0D+00, 9.5D-03, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.056526 1 C s 43 -12.433786 2 C s
238 -6.785848 10 C px 136 -6.745832 6 C s
266 -5.783189 11 O s 237 5.281758 10 C s
233 4.924389 10 C s 16 4.643892 1 C py
44 4.513090 2 C px 285 -4.375318 12 H s
Vector 95 Occ=0.000000D+00 E= 5.078464D-01
MO Center= -6.6D-01, 2.5D-01, 9.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.660952 2 C s 39 6.229003 2 C s
102 3.895854 4 N px 140 -3.879440 6 C s
238 3.849183 10 C px 73 3.716051 3 C px
69 3.564733 3 C px 101 -3.216134 4 N s
44 -3.147827 2 C px 41 2.977481 2 C py
Vector 96 Occ=0.000000D+00 E= 5.184404D-01
MO Center= -1.7D+00, 9.1D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.269718 2 C pz 17 -2.369609 1 C pz
13 2.294788 1 C pz 305 -2.100866 14 H s
295 2.030707 13 H s 304 1.699070 14 H s
43 -1.637155 2 C s 240 -1.620799 10 C pz
294 -1.240906 13 H s 44 0.991753 2 C px
Vector 97 Occ=0.000000D+00 E= 5.237747D-01
MO Center= -9.6D-01, 1.2D+00, 3.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.768358 3 C pz 43 1.754508 2 C s
14 -1.487231 1 C s 304 1.450052 14 H s
294 -1.330576 13 H s 75 -1.137392 3 C pz
13 0.888452 1 C pz 44 -0.766094 2 C px
67 -0.737467 3 C pz 143 0.737682 6 C pz
Vector 98 Occ=0.000000D+00 E= 5.301816D-01
MO Center= -4.6D-01, 1.2D-01, 4.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.017573 2 C s 14 -18.564756 1 C s
44 -11.676139 2 C px 136 -10.019768 6 C s
237 -9.005892 10 C s 45 -6.746429 2 C py
140 -6.522615 6 C s 200 6.548682 8 N py
101 6.451787 4 N s 198 6.453470 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362227D-01
MO Center= -5.4D-01, 8.8D-01, 6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.411460 10 C s 73 -9.088463 3 C px
101 8.555026 4 N s 140 7.863694 6 C s
68 -7.470881 3 C s 198 -7.313218 8 N s
136 6.211129 6 C s 314 -4.921327 15 H s
45 -4.734130 2 C py 103 4.652553 4 N py
Vector 100 Occ=0.000000D+00 E= 5.574009D-01
MO Center= -2.2D+00, 7.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.391354 2 C s 10 -19.180154 1 C s
14 -18.997103 1 C s 237 -10.084424 10 C s
44 -8.149974 2 C px 101 -6.131369 4 N s
72 6.056084 3 C s 6 5.978262 1 C s
68 5.068051 3 C s 239 -4.841111 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659903D-01
MO Center= -2.3D-01, -1.2D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.968311 2 C s 14 -11.622186 1 C s
101 -10.019771 4 N s 44 -9.412809 2 C px
198 -8.670869 8 N s 238 7.796405 10 C px
68 6.344415 3 C s 72 6.261199 3 C s
233 5.864062 10 C s 200 5.596410 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734520D-01
MO Center= -7.9D-01, -3.8D-01, 4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.094762 1 C pz 295 2.015483 13 H s
305 -1.966160 14 H s 236 1.363689 10 C pz
304 1.351382 14 H s 294 -1.313926 13 H s
46 -1.109663 2 C pz 139 -1.058868 6 C pz
17 -0.803847 1 C pz 28 -0.740492 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.839265D-01
MO Center= -4.8D-01, -6.3D-02, 1.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.450307 1 C pz 46 -1.637454 2 C pz
139 1.567573 6 C pz 304 1.528914 14 H s
294 -1.388555 13 H s 295 1.287677 13 H s
305 -1.279088 14 H s 43 -1.116679 2 C s
75 0.950747 3 C pz 240 0.948350 10 C pz
Vector 104 Occ=0.000000D+00 E= 5.916822D-01
MO Center= -1.3D+00, -1.3D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.210641 10 C s 198 -8.004840 8 N s
39 -6.924605 2 C s 12 3.344909 1 C py
136 3.217674 6 C s 238 2.951027 10 C px
229 -2.836710 10 C s 194 -2.652000 8 N s
140 2.241067 6 C s 284 -2.119284 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002531D-01
MO Center= -7.8D-01, 1.7D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.100137 3 C s 74 10.620519 3 C py
101 -8.412659 4 N s 14 7.713039 1 C s
237 7.750172 10 C s 140 7.247844 6 C s
43 -7.196776 2 C s 314 -6.894830 15 H s
315 -6.390371 15 H s 136 5.517138 6 C s
Vector 106 Occ=0.000000D+00 E= 6.113362D-01
MO Center= 2.0D-01, 2.2D-01, -9.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.504181 10 C pz 139 1.198930 6 C pz
42 -0.772071 2 C pz 104 -0.676012 4 N pz
102 0.669992 4 N px 154 0.656385 6 C dyz
199 -0.616045 8 N px 142 -0.561134 6 C py
84 -0.515478 3 C dxz 201 -0.504340 8 N pz
Vector 107 Occ=0.000000D+00 E= 6.141867D-01
MO Center= -4.9D-01, 1.1D-01, 4.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.784927 6 C s 14 15.499317 1 C s
43 -15.518054 2 C s 39 -9.659070 2 C s
198 -8.172523 8 N s 237 7.888720 10 C s
10 7.217736 1 C s 45 6.296468 2 C py
101 -5.763734 4 N s 44 5.346083 2 C px
Vector 108 Occ=0.000000D+00 E= 6.236707D-01
MO Center= -8.1D-01, 3.3D-01, 3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.029090 2 C pz 42 1.866112 2 C pz
43 1.310743 2 C s 236 -1.191463 10 C pz
14 -1.124138 1 C s 17 0.916547 1 C pz
240 0.800678 10 C pz 13 -0.787172 1 C pz
75 0.787577 3 C pz 136 -0.734170 6 C s
Vector 109 Occ=0.000000D+00 E= 6.324469D-01
MO Center= 8.4D-01, 4.8D-01, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.548529 2 C s 14 -13.878982 1 C s
199 -8.435659 8 N px 136 -8.390239 6 C s
102 7.710894 4 N px 237 -7.337668 10 C s
142 -7.223125 6 C py 44 -7.132321 2 C px
72 6.916256 3 C s 198 -5.870934 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414597D-01
MO Center= 7.4D-01, 2.6D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.415636 6 C s 39 9.949768 2 C s
10 -9.849486 1 C s 14 -8.304656 1 C s
140 7.682486 6 C s 169 -5.749470 7 O s
132 -5.611847 6 C s 238 -4.089806 10 C px
200 -3.539589 8 N py 304 3.412322 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568529D-01
MO Center= 1.6D-01, 1.2D-01, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.245778 10 C s 43 12.679741 2 C s
68 9.006247 3 C s 101 -7.964385 4 N s
238 7.028746 10 C px 72 5.001576 3 C s
198 -4.508311 8 N s 229 -4.419872 10 C s
44 -4.392448 2 C px 199 4.144719 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692864D-01
MO Center= -5.9D-01, -2.7D-01, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.416074 2 C s 10 9.335161 1 C s
266 -6.373563 11 O s 74 5.807395 3 C py
233 5.820371 10 C s 40 4.735219 2 C px
45 -4.001171 2 C py 68 3.951079 3 C s
234 -3.765038 10 C px 314 -3.638575 15 H s
Vector 113 Occ=0.000000D+00 E= 6.841549D-01
MO Center= -5.0D-01, -1.0D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.438883 10 C s 39 10.940508 2 C s
14 -6.995736 1 C s 200 6.682764 8 N py
44 6.491744 2 C px 103 6.220304 4 N py
119 -5.690541 5 H s 140 -5.049574 6 C s
216 4.891390 9 H s 40 4.859299 2 C px
Vector 114 Occ=0.000000D+00 E= 6.914319D-01
MO Center= 4.0D-01, 8.9D-01, -2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.618386 2 C s 42 -1.560331 2 C pz
233 -1.405937 10 C s 44 1.305577 2 C px
13 1.290615 1 C pz 304 1.276347 14 H s
68 -1.252131 3 C s 104 1.035054 4 N pz
14 -0.920551 1 C s 75 -0.896354 3 C pz
Vector 115 Occ=0.000000D+00 E= 6.963147D-01
MO Center= -4.0D-01, 2.8D-01, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.392321 8 N py 216 7.845197 9 H s
68 7.273334 3 C s 238 6.696840 10 C px
103 6.639891 4 N py 119 -6.216770 5 H s
10 -5.706922 1 C s 101 5.583456 4 N s
44 -5.530581 2 C px 233 -5.224870 10 C s
Vector 116 Occ=0.000000D+00 E= 7.109459D-01
MO Center= 3.1D-01, -6.1D-01, -3.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.839792 2 C pz 201 1.718798 8 N pz
240 -1.548880 10 C pz 139 -1.040524 6 C pz
17 -0.981625 1 C pz 13 0.960294 1 C pz
295 0.856146 13 H s 305 -0.797362 14 H s
143 -0.749112 6 C pz 223 -0.674059 9 H pz
Vector 117 Occ=0.000000D+00 E= 7.122213D-01
MO Center= 3.4D-01, -1.1D-01, -1.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.784352 8 N s 39 7.831210 2 C s
140 -6.484386 6 C s 68 -5.617848 3 C s
41 5.434670 2 C py 101 -5.461838 4 N s
97 -4.722653 4 N s 70 4.676810 3 C py
10 -3.932665 1 C s 138 3.823793 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351157D-01
MO Center= 7.7D-01, 2.7D-01, -4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.700358 1 C s 43 -18.296705 2 C s
140 -13.669675 6 C s 237 12.867903 10 C s
44 11.236614 2 C px 198 -6.692258 8 N s
101 6.383375 4 N s 233 6.358097 10 C s
15 5.363292 1 C px 68 5.325520 3 C s
Vector 119 Occ=0.000000D+00 E= 7.512153D-01
MO Center= 8.3D-02, -6.3D-02, -3.5D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.094209 2 C s 68 -12.756589 3 C s
43 12.318348 2 C s 198 -7.462902 8 N s
40 7.399400 2 C px 103 -7.377580 4 N py
97 6.883364 4 N s 235 -6.708651 10 C py
72 5.888132 3 C s 74 5.755116 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710240D-01
MO Center= 3.9D-01, 8.8D-03, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.229939 2 C pz 201 1.137626 8 N pz
240 -1.086836 10 C pz 17 -1.065638 1 C pz
154 0.971051 6 C dyz 236 -0.810203 10 C pz
295 0.800259 13 H s 305 -0.780532 14 H s
251 0.672297 10 C dyz 71 -0.653684 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.778099D-01
MO Center= 3.4D-01, 1.2D+00, -3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.089428 4 N pz 100 -1.157629 4 N pz
42 1.104321 2 C pz 75 -1.072768 3 C pz
71 -1.028237 3 C pz 143 -0.899652 6 C pz
236 -0.755693 10 C pz 13 -0.738154 1 C pz
201 0.740048 8 N pz 96 0.679173 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918835D-01
MO Center= 4.6D-01, 6.4D-01, -1.6D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.404806 8 N s 101 14.244920 4 N s
68 -9.860464 3 C s 103 -8.767419 4 N py
97 -8.130479 4 N s 233 5.923183 10 C s
45 -5.832489 2 C py 199 5.406317 8 N px
119 5.349020 5 H s 70 5.227538 3 C py
Vector 123 Occ=0.000000D+00 E= 8.106024D-01
MO Center= 1.2D-01, -2.9D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.574826 1 C s 43 -5.875622 2 C s
10 -3.438749 1 C s 44 3.024845 2 C px
101 -2.994820 4 N s 39 2.899670 2 C s
237 2.758658 10 C s 97 2.138185 4 N s
40 -2.100085 2 C px 233 -2.041529 10 C s
Vector 124 Occ=0.000000D+00 E= 8.121658D-01
MO Center= -1.9D-01, 4.3D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.702245 1 C s 43 -15.638704 2 C s
39 9.542580 2 C s 10 -9.258573 1 C s
44 8.049986 2 C px 237 7.977773 10 C s
101 -7.425033 4 N s 97 6.089506 4 N s
233 -5.911793 10 C s 136 -5.424542 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336366D-01
MO Center= -1.6D+00, 2.2D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.885633 10 C s 42 -0.766038 2 C pz
84 -0.741529 3 C dxz 249 -0.743784 10 C dxz
198 -0.706526 8 N s 101 0.691466 4 N s
86 -0.611877 3 C dyz 97 -0.598934 4 N s
152 -0.564796 6 C dxz 14 0.555808 1 C s
Vector 126 Occ=0.000000D+00 E= 8.407102D-01
MO Center= -2.4D-01, 1.2D-01, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.357141 2 C s 233 -10.794234 10 C s
140 -6.275885 6 C s 14 6.243993 1 C s
10 -4.899837 1 C s 97 4.628289 4 N s
73 4.284888 3 C px 41 -3.862166 2 C py
169 -3.817021 7 O s 200 3.811988 8 N py
Vector 127 Occ=0.000000D+00 E= 8.585663D-01
MO Center= -2.9D-01, 6.0D-01, 1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.836927 1 C s 69 -6.943625 3 C px
39 -6.520250 2 C s 138 5.984016 6 C py
234 5.533721 10 C px 198 5.468546 8 N s
41 -5.009736 2 C py 98 -4.538937 4 N px
40 4.160954 2 C px 43 4.049833 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931220D-01
MO Center= -6.9D-01, 2.5D-01, 2.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.913974 6 C dxz 100 0.880532 4 N pz
194 -0.844553 8 N s 14 -0.686425 1 C s
10 0.657123 1 C s 249 -0.645668 10 C dxz
104 -0.636159 4 N pz 84 -0.612842 3 C dxz
291 -0.533540 12 H pz 43 0.398974 2 C s
Vector 129 Occ=0.000000D+00 E= 9.024759D-01
MO Center= 1.1D-01, -1.1D-01, 3.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.860840 8 N s 10 8.538050 1 C s
97 7.838538 4 N s 266 6.015465 11 O s
262 5.602871 11 O s 235 5.550882 10 C py
233 -4.975451 10 C s 39 -4.575280 2 C s
138 -4.439314 6 C py 234 4.216234 10 C px
Vector 130 Occ=0.000000D+00 E= 9.175199D-01
MO Center= -4.0D-01, -9.3D-02, 2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.298140 8 N s 14 5.940517 1 C s
138 4.500649 6 C py 43 -4.188804 2 C s
237 4.025025 10 C s 97 -3.672684 4 N s
233 -3.625531 10 C s 40 3.505500 2 C px
234 -3.456466 10 C px 199 3.097179 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470342D-01
MO Center= 8.8D-02, -2.7D-01, -6.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.269112 1 C s 43 -12.970491 2 C s
194 12.331828 8 N s 39 -9.770918 2 C s
234 -8.784798 10 C px 136 -7.673525 6 C s
137 7.512160 6 C px 140 -6.912498 6 C s
44 6.873769 2 C px 10 6.681770 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674626D-01
MO Center= -1.2D+00, 5.2D-01, 9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.928189 2 C pz 71 -1.514264 3 C pz
86 1.304202 3 C dyz 100 1.102771 4 N pz
236 -0.818109 10 C pz 13 -0.810125 1 C pz
197 0.580903 8 N pz 293 0.571086 13 H s
303 -0.572706 14 H s 17 0.537236 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926308D-01
MO Center= -8.6D-02, 2.4D-01, 1.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.005145 8 N pz 71 1.310810 3 C pz
154 1.308716 6 C dyz 100 -1.101234 4 N pz
13 0.935212 1 C pz 28 -0.896581 1 C dyz
249 -0.900377 10 C dxz 68 0.890663 3 C s
321 -0.798868 15 H pz 303 0.748314 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990455D-01
MO Center= -5.9D-01, 7.0D-01, 4.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.910235 3 C s 97 -10.874261 4 N s
40 -9.391058 2 C px 39 -6.628291 2 C s
234 5.656458 10 C px 41 -5.214065 2 C py
43 5.021774 2 C s 70 -4.949241 3 C py
14 -4.161975 1 C s 169 -4.040824 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019309D+00
MO Center= -6.4D-01, 4.0D-01, 4.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.302559 10 C s 10 -8.177717 1 C s
97 -6.849342 4 N s 40 -6.669548 2 C px
136 6.561989 6 C s 69 6.325848 3 C px
41 6.215189 2 C py 68 5.694770 3 C s
235 4.301586 10 C py 102 3.331783 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047150D+00
MO Center= -7.1D-01, 1.0D-01, 2.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.075224 2 C px 10 1.917474 1 C s
251 1.687887 10 C dyz 233 -1.678683 10 C s
42 -1.468303 2 C pz 68 -1.420269 3 C s
194 1.374907 8 N s 235 -1.222021 10 C py
236 1.120730 10 C pz 39 1.030274 2 C s
Vector 137 Occ=0.000000D+00 E= 1.048574D+00
MO Center= -1.1D+00, -1.3D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.009695 2 C px 10 9.364103 1 C s
233 -8.131463 10 C s 194 6.582596 8 N s
68 -6.026954 3 C s 235 -5.069668 10 C py
39 4.235186 2 C s 70 4.241066 3 C py
43 -3.761837 2 C s 169 3.589335 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066594D+00
MO Center= 2.7D-01, -2.2D-01, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.770925 1 C pz 100 -1.449981 4 N pz
42 -1.197179 2 C pz 197 -1.103267 8 N pz
168 1.015577 7 O pz 265 0.972401 11 O pz
71 0.857281 3 C pz 139 0.841020 6 C pz
172 -0.843721 7 O pz 152 -0.829519 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094607D+00
MO Center= 4.1D-01, 3.6D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.538943 3 C s 40 -6.463334 2 C px
266 6.033726 11 O s 10 -5.760793 1 C s
70 -5.647833 3 C py 39 -5.502230 2 C s
169 -5.226944 7 O s 238 5.083454 10 C px
140 -4.866678 6 C s 235 4.853552 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105565D+00
MO Center= 3.5D-01, -6.1D-01, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.275385 6 C s 39 -5.980318 2 C s
235 4.196636 10 C py 266 3.410615 11 O s
169 -2.982944 7 O s 141 2.617688 6 C px
196 -2.359306 8 N py 140 -2.324747 6 C s
239 2.223680 10 C py 41 2.179991 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109890D+00
MO Center= -8.6D-01, 1.5D-01, 2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.282481 1 C pz 293 -1.526761 13 H s
303 1.469969 14 H s 100 1.403649 4 N pz
28 -1.326293 1 C dyz 17 -1.065075 1 C pz
265 0.901195 11 O pz 240 0.873114 10 C pz
152 0.836694 6 C dxz 86 -0.798348 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116854D+00
MO Center= 6.3D-01, 2.5D-01, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.590014 10 C s 39 -8.041375 2 C s
235 4.421371 10 C py 40 -4.225167 2 C px
41 4.039551 2 C py 43 -3.754102 2 C s
262 -3.290241 11 O s 10 -3.246834 1 C s
165 2.797288 7 O s 198 -2.665159 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123450D+00
MO Center= -2.5D-02, 6.2D-01, 5.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.179039 1 C pz 168 -1.093246 7 O pz
84 1.050634 3 C dxz 100 -1.012886 4 N pz
26 0.999025 1 C dxz 68 0.993718 3 C s
39 -0.933271 2 C s 86 -0.933910 3 C dyz
42 -0.834933 2 C pz 46 0.783964 2 C pz
Vector 144 Occ=0.000000D+00 E= 1.135707D+00
MO Center= -2.6D-02, -2.1D-01, 2.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.445650 3 C s 43 6.449132 2 C s
41 -5.750799 2 C py 233 -5.451893 10 C s
39 -5.293863 2 C s 235 -5.119592 10 C py
70 -4.721573 3 C py 136 4.571473 6 C s
14 -4.147139 1 C s 99 4.008157 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140533D+00
MO Center= -2.0D-01, -1.0D+00, -2.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.391505 10 C s 136 9.143887 6 C s
194 -8.352839 8 N s 97 -8.061910 4 N s
266 -5.150125 11 O s 39 -4.813661 2 C s
137 -4.460538 6 C px 196 -3.678547 8 N py
41 3.541902 2 C py 43 3.434142 2 C s
Vector 146 Occ=0.000000D+00 E= 1.172365D+00
MO Center= 1.1D+00, 7.7D-02, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.429052 7 O pz 240 -1.340299 10 C pz
197 1.296052 8 N pz 139 -1.194763 6 C pz
46 1.176187 2 C pz 13 0.990344 1 C pz
172 -0.976783 7 O pz 100 0.954974 4 N pz
143 0.918545 6 C pz 249 -0.782107 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180183D+00
MO Center= 1.1D+00, 4.0D-02, -9.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.210667 2 C s 43 5.420352 2 C s
41 5.075234 2 C py 233 -4.424782 10 C s
194 4.363672 8 N s 69 4.212072 3 C px
73 3.660861 3 C px 169 -3.615044 7 O s
142 -3.455114 6 C py 102 3.345040 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189963D+00
MO Center= -6.3D-01, 3.3D-01, 8.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.204938 1 C s 43 -19.555736 2 C s
136 -9.755532 6 C s 237 8.947109 10 C s
39 8.791191 2 C s 44 8.188943 2 C px
10 7.762755 1 C s 97 7.624141 4 N s
165 7.030206 7 O s 233 -6.745427 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190461D+00
MO Center= -1.0D+00, -1.1D+00, 4.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.422903 1 C s 43 -3.351786 2 C s
13 2.513741 1 C pz 42 -1.621876 2 C pz
237 1.588452 10 C s 265 -1.581852 11 O pz
44 1.502378 2 C px 240 -1.497014 10 C pz
17 -1.470968 1 C pz 197 -1.432713 8 N pz
Vector 150 Occ=0.000000D+00 E= 1.216422D+00
MO Center= -1.9D-01, 3.2D-01, 1.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.467597 2 C s 14 20.861582 1 C s
136 11.210070 6 C s 237 10.438799 10 C s
44 9.474587 2 C px 97 -8.314255 4 N s
194 -7.224063 8 N s 233 6.805830 10 C s
10 5.883530 1 C s 262 -5.365401 11 O s
Vector 151 Occ=0.000000D+00 E= 1.230087D+00
MO Center= -1.1D+00, -3.4D-01, 7.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.590324 2 C s 233 14.305653 10 C s
14 -12.549955 1 C s 10 -9.101515 1 C s
44 -7.122205 2 C px 41 6.942063 2 C py
235 6.947922 10 C py 237 -6.616697 10 C s
40 -5.454601 2 C px 238 5.054388 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234191D+00
MO Center= -9.5D-01, 1.5D-01, 3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.536114 2 C s 233 -2.422102 10 C s
43 2.119475 2 C s 14 -1.786235 1 C s
57 1.632896 2 C dyz 86 1.339367 3 C dyz
26 -1.292504 1 C dxz 136 -1.265836 6 C s
68 -1.183136 3 C s 46 -1.142087 2 C pz
Vector 153 Occ=0.000000D+00 E= 1.238972D+00
MO Center= -3.9D-01, 7.6D-02, 5.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.259487 2 C s 39 19.610830 2 C s
14 -17.355257 1 C s 233 -15.817886 10 C s
136 -13.158970 6 C s 97 9.597494 4 N s
44 -9.008202 2 C px 237 -8.971309 10 C s
68 -6.943780 3 C s 70 6.698603 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256163D+00
MO Center= -7.0D-01, 2.0D-01, 4.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.127411 10 C s 39 9.805465 2 C s
43 -7.115826 2 C s 68 -5.966235 3 C s
14 5.904587 1 C s 41 -5.217076 2 C py
235 -4.472874 10 C py 44 3.944710 2 C px
64 3.446217 3 C s 97 -3.344841 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276013D+00
MO Center= -6.5D-01, 7.1D-01, 7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.514464 3 C s 39 -12.485809 2 C s
70 -10.630088 3 C py 194 -10.424348 8 N s
40 -9.923174 2 C px 41 -9.574202 2 C py
101 -9.166710 4 N s 97 -9.084401 4 N s
234 6.403460 10 C px 98 6.214528 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281338D+00
MO Center= -6.5D-01, -1.3D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.066303 2 C s 43 6.605068 2 C s
136 -6.573291 6 C s 262 -6.200107 11 O s
233 6.027392 10 C s 69 5.860921 3 C px
97 -5.865485 4 N s 98 5.791215 4 N px
140 -5.724517 6 C s 238 5.663988 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303180D+00
MO Center= -1.0D+00, -5.2D-02, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.166287 1 C pz 55 1.614128 2 C dxz
57 -1.304763 2 C dyz 304 1.160044 14 H s
294 -1.051412 13 H s 210 0.810791 8 N dxz
251 -0.811004 10 C dyz 86 0.728458 3 C dyz
28 0.712013 1 C dyz 291 -0.712364 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313689D+00
MO Center= -7.2D-01, -2.2D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.872770 2 C s 136 -10.307763 6 C s
233 9.403706 10 C s 194 7.327327 8 N s
68 -5.524447 3 C s 196 5.095149 8 N py
235 -4.932905 10 C py 262 -4.504934 11 O s
43 4.047681 2 C s 70 3.780001 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340909D+00
MO Center= -5.7D-01, 3.9D-01, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.554068 10 C s 43 10.962582 2 C s
68 -8.345171 3 C s 41 7.330095 2 C py
136 -5.925976 6 C s 165 5.459090 7 O s
14 -5.217059 1 C s 103 -4.663807 4 N py
44 -4.340591 2 C px 69 4.315078 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351916D+00
MO Center= 1.1D-01, 1.4D-01, -9.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.114366 2 C s 138 -5.514856 6 C py
69 4.885203 3 C px 41 4.756987 2 C py
99 -4.691375 4 N py 137 4.362205 6 C px
199 -4.349358 8 N px 98 4.212249 4 N px
233 -4.123319 10 C s 10 -3.822471 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373484D+00
MO Center= -2.6D-01, -4.9D-02, 1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.292981 1 C dyz 26 -1.233763 1 C dxz
212 -1.238282 8 N dyz 46 -1.022609 2 C pz
17 0.954441 1 C pz 39 0.936922 2 C s
210 -0.872990 8 N dxz 136 0.821709 6 C s
291 -0.808093 12 H pz 293 0.809320 13 H s
Vector 162 Occ=0.000000D+00 E= 1.379984D+00
MO Center= -2.9D-01, 5.7D-01, 2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.694938 6 C s 43 -9.143874 2 C s
262 7.854526 11 O s 233 6.849811 10 C s
235 6.704129 10 C py 68 -5.105653 3 C s
14 4.924516 1 C s 165 -4.580578 7 O s
40 -4.198697 2 C px 39 3.897227 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397388D+00
MO Center= 4.2D-01, 9.7D-01, -1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.260672 3 C s 233 -9.076699 10 C s
119 -6.149932 5 H s 102 5.552516 4 N px
195 -5.371561 8 N px 234 -4.089191 10 C px
199 -3.718604 8 N px 64 -3.346473 3 C s
98 3.353230 4 N px 103 3.357259 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412545D+00
MO Center= -3.0D-01, -3.4D-01, 3.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.735457 6 C s 39 7.452775 2 C s
68 -7.473297 3 C s 43 -6.133579 2 C s
137 -5.402267 6 C px 262 -5.135759 11 O s
235 -4.850739 10 C py 216 -4.683303 9 H s
69 -3.967171 3 C px 165 3.977842 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426110D+00
MO Center= -1.8D+00, -7.8D-02, 9.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.582658 1 C dyz 13 2.569335 1 C pz
293 -2.550157 13 H s 303 2.560927 14 H s
304 1.782424 14 H s 9 1.738734 1 C pz
294 -1.629798 13 H s 301 1.440273 13 H pz
311 1.397088 14 H pz 305 -1.050819 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446790D+00
MO Center= -5.4D-01, -9.2D-03, 3.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.201826 2 C s 233 4.646578 10 C s
216 -4.606260 9 H s 14 -4.132422 1 C s
45 -3.808256 2 C py 198 3.674729 8 N s
195 3.471668 8 N px 68 3.423391 3 C s
136 -3.288880 6 C s 39 -3.188308 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455096D+00
MO Center= -2.9D-01, 2.4D-01, 2.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.094288 2 C px 136 11.380629 6 C s
39 9.250092 2 C s 97 8.966535 4 N s
68 -7.564834 3 C s 235 -7.457314 10 C py
70 7.268946 3 C py 194 6.346438 8 N s
266 -6.093563 11 O s 233 5.938783 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468664D+00
MO Center= -7.4D-01, 7.9D-03, 4.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.976841 3 C s 136 8.924795 6 C s
101 -8.034626 4 N s 39 -6.622868 2 C s
10 5.493014 1 C s 97 -5.220534 4 N s
233 4.915891 10 C s 195 -3.875440 8 N px
41 -3.842063 2 C py 64 -3.687979 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480734D+00
MO Center= -2.7D-01, 3.1D-01, 2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.994616 2 C dyz 26 1.879932 1 C dxz
28 -1.834020 1 C dyz 84 1.663407 3 C dxz
86 1.442951 3 C dyz 55 1.385408 2 C dxz
113 1.216060 4 N dxz 14 1.020935 1 C s
10 0.970108 1 C s 43 -0.947778 2 C s
Vector 170 Occ=0.000000D+00 E= 1.486413D+00
MO Center= -7.1D-01, 8.5D-01, 3.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.022911 1 C s 43 -7.808781 2 C s
10 7.334425 1 C s 136 -6.369921 6 C s
39 6.317451 2 C s 74 6.035760 3 C py
103 -5.742288 4 N py 68 -5.341395 3 C s
70 5.087798 3 C py 119 4.911181 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492531D+00
MO Center= -1.6D-01, 2.0D-02, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.157811 1 C dyz 303 -2.039567 14 H s
293 1.936513 13 H s 13 -1.565986 1 C pz
26 1.438067 1 C dxz 210 -1.274300 8 N dxz
57 -1.160881 2 C dyz 251 -1.086661 10 C dyz
10 -1.035300 1 C s 305 1.035073 14 H s
Vector 172 Occ=0.000000D+00 E= 1.511034D+00
MO Center= -1.2D+00, 2.2D-01, 7.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.717248 2 C s 233 -14.060674 10 C s
68 -13.948333 3 C s 10 -12.823810 1 C s
195 -5.818091 8 N px 40 5.220326 2 C px
198 4.816491 8 N s 6 4.414157 1 C s
29 4.147346 1 C dzz 70 4.038700 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519604D+00
MO Center= 2.0D-01, 2.7D-01, 1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.003453 8 N s 26 -2.217206 1 C dxz
194 2.151715 8 N s 39 -2.031290 2 C s
233 -1.825285 10 C s 136 -1.783817 6 C s
303 1.703662 14 H s 212 1.328145 8 N dyz
115 -1.283100 4 N dyz 234 -1.241739 10 C px
Vector 174 Occ=0.000000D+00 E= 1.523149D+00
MO Center= 1.2D-01, -3.2D-01, -5.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.592916 2 C s 68 -11.567506 3 C s
198 -11.227224 8 N s 97 8.771316 4 N s
101 7.699424 4 N s 194 -6.815668 8 N s
40 6.365337 2 C px 138 -5.882436 6 C py
70 5.337717 3 C py 14 4.863468 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533597D+00
MO Center= 6.3D-01, 3.6D-01, -5.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.749081 6 C s 137 -12.237585 6 C px
165 11.100547 7 O s 97 -9.798097 4 N s
101 -8.418330 4 N s 194 -8.401493 8 N s
68 7.392443 3 C s 195 6.650512 8 N px
99 6.433088 4 N py 132 -5.780844 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565700D+00
MO Center= -1.8D-01, 4.1D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.398032 4 N px 41 8.218512 2 C py
233 8.081925 10 C s 69 7.870250 3 C px
235 6.028973 10 C py 138 -5.472531 6 C py
14 -4.697371 1 C s 140 4.333231 6 C s
40 -3.923501 2 C px 99 -3.841428 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591739D+00
MO Center= -1.1D+00, 6.5D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.260129 8 N s 98 -6.103438 4 N px
234 -6.007909 10 C px 41 5.411962 2 C py
40 4.431268 2 C px 140 -4.443359 6 C s
195 -4.139724 8 N px 165 -3.994158 7 O s
64 -3.826001 3 C s 262 -3.821893 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619265D+00
MO Center= -7.1D-01, 3.9D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.664378 10 C s 10 3.341782 1 C s
14 -3.223482 1 C s 40 2.883422 2 C px
235 -2.656367 10 C py 6 -2.249111 1 C s
26 2.215106 1 C dxz 55 2.195127 2 C dxz
262 -2.193465 11 O s 27 -2.156503 1 C dyy
Vector 179 Occ=0.000000D+00 E= 1.619683D+00
MO Center= -8.6D-01, 2.6D-01, -1.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.265918 10 C s 39 -5.912584 2 C s
40 -5.242158 2 C px 235 5.223670 10 C py
68 4.715624 3 C s 10 -4.337577 1 C s
262 4.286399 11 O s 14 4.028302 1 C s
229 -2.635296 10 C s 119 2.592759 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637616D+00
MO Center= -1.1D+00, -2.6D-01, 6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.828346 2 C s 233 -16.683480 10 C s
68 -15.907125 3 C s 235 -13.160213 10 C py
40 12.814039 2 C px 262 -11.788362 11 O s
194 10.836887 8 N s 198 8.133759 8 N s
234 -7.460683 10 C px 196 6.638780 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675965D+00
MO Center= -2.8D-01, 3.3D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.369120 1 C s 43 -12.418155 2 C s
237 7.521378 10 C s 99 6.510199 4 N py
140 -6.077936 6 C s 137 -5.914144 6 C px
44 4.837547 2 C px 196 -4.059913 8 N py
136 4.025600 6 C s 6 3.731518 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739134D+00
MO Center= 1.1D+00, 3.6D-01, -7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.345150 6 C s 194 -7.226921 8 N s
137 -6.785101 6 C px 97 -6.497155 4 N s
68 6.064818 3 C s 99 5.574905 4 N py
140 4.945512 6 C s 196 -4.567659 8 N py
198 -4.211521 8 N s 14 -4.121341 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775526D+00
MO Center= 5.1D-01, -7.5D-01, -3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.338016 10 C dxz 154 1.295094 6 C dyz
278 1.178416 11 O dxz 183 -1.107641 7 O dyz
57 1.072906 2 C dyz 39 -0.875093 2 C s
251 0.856307 10 C dyz 197 0.846378 8 N pz
115 0.702769 4 N dyz 55 -0.609386 2 C dxz
Vector 184 Occ=0.000000D+00 E= 1.782303D+00
MO Center= -3.8D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.335717 1 C s 233 -5.677236 10 C s
39 -4.919262 2 C s 195 -4.747379 8 N px
137 4.463711 6 C px 41 -4.133893 2 C py
196 3.683796 8 N py 136 -3.588517 6 C s
215 3.603735 9 H s 194 3.356053 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786642D+00
MO Center= 2.3D-01, -1.1D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.581652 2 C s 233 -7.902945 10 C s
196 6.512412 8 N py 235 -5.799611 10 C py
98 4.868599 4 N px 64 4.247465 3 C s
215 4.238119 9 H s 85 3.694654 3 C dyy
216 3.630112 9 H s 10 -3.525927 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835195D+00
MO Center= 3.4D-01, -1.3D-01, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.671761 10 C px 41 -5.902316 2 C py
195 5.894637 8 N px 138 5.785460 6 C py
14 -5.645136 1 C s 43 5.647614 2 C s
196 4.738984 8 N py 233 -3.994740 10 C s
235 -3.899824 10 C py 69 -3.793761 3 C px
Vector 187 Occ=0.000000D+00 E= 1.850914D+00
MO Center= 3.9D-01, -3.4D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.291165 8 N s 97 -5.625822 4 N s
43 -4.059990 2 C s 14 3.432039 1 C s
233 -3.042969 10 C s 41 -2.488517 2 C py
216 -2.373152 9 H s 200 -2.208099 8 N py
190 -2.102477 8 N s 213 -2.063675 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928121D+00
MO Center= -6.9D-01, 7.1D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.744342 1 C s 194 6.723166 8 N s
97 -4.868352 4 N s 41 4.732768 2 C py
14 4.548856 1 C s 56 3.872395 2 C dyy
82 -3.743062 3 C dxx 69 3.604746 3 C px
43 -3.298838 2 C s 6 -3.116454 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985530D+00
MO Center= 7.8D-01, -2.5D-01, -5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.151943 6 C dyz 249 1.926006 10 C dxz
57 -1.741993 2 C dyz 210 1.682923 8 N dxz
113 -1.414931 4 N dxz 84 -1.328952 3 C dxz
183 -1.088409 7 O dyz 212 0.882724 8 N dyz
86 -0.703103 3 C dyz 278 -0.705475 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011091D+00
MO Center= 8.0D-01, 6.0D-01, -4.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.168630 4 N s 194 9.665920 8 N s
68 -7.783973 3 C s 233 -7.222729 10 C s
39 7.179688 2 C s 136 -5.412337 6 C s
14 4.840347 1 C s 137 4.707942 6 C px
101 -4.231021 4 N s 93 -3.997390 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039082D+00
MO Center= 3.1D-01, 4.1D-01, -1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.215875 8 N s 14 9.493275 1 C s
43 -8.872381 2 C s 97 -6.303129 4 N s
198 -4.878884 8 N s 237 4.578705 10 C s
85 3.287513 3 C dyy 44 3.263985 2 C px
41 -3.052539 2 C py 138 2.859558 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069326D+00
MO Center= 9.4D-02, -6.5D-02, -5.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.262472 8 N s 97 16.494011 4 N s
68 -14.022210 3 C s 136 -10.088436 6 C s
40 9.970898 2 C px 39 9.906724 2 C s
137 7.443808 6 C px 233 -6.710218 10 C s
70 6.476753 3 C py 235 -6.112370 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086887D+00
MO Center= 1.7D+00, -5.5D-02, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.414956 6 C dxz 181 1.951726 7 O dxz
194 1.436764 8 N s 168 -1.183714 7 O pz
97 1.171689 4 N s 251 1.020430 10 C dyz
68 -0.988297 3 C s 115 -0.787506 4 N dyz
280 0.723199 11 O dyz 136 -0.717116 6 C s
Vector 194 Occ=0.000000D+00 E= 2.125813D+00
MO Center= -2.3D-01, -1.1D+00, 8.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.603537 10 C dyz 280 1.777542 11 O dyz
55 -1.563836 2 C dxz 152 -1.386989 6 C dxz
26 -1.353080 1 C dxz 265 1.236643 11 O pz
212 -1.132540 8 N dyz 249 1.091068 10 C dxz
194 -1.077814 8 N s 97 -0.953188 4 N s
Vector 195 Occ=0.000000D+00 E= 2.133448D+00
MO Center= 1.8D-01, 8.6D-01, 1.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.073388 4 N s 198 -6.661049 8 N s
97 -6.106056 4 N s 68 -6.000518 3 C s
233 6.016250 10 C s 83 -5.424470 3 C dxy
313 -4.601624 15 H s 118 3.724520 5 H s
112 -3.686782 4 N dxy 85 3.283508 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285856D+00
MO Center= 9.3D-01, 1.2D-01, -5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.720749 2 C s 118 5.434356 5 H s
136 -5.381319 6 C s 215 5.301553 9 H s
137 4.277191 6 C px 14 -4.108627 1 C s
194 4.078888 8 N s 211 -3.996403 8 N dyy
101 3.945476 4 N s 150 3.821331 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328172D+00
MO Center= -4.7D-02, -5.6D-01, -1.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.359113 9 H s 248 6.007783 10 C dxy
209 4.183732 8 N dxy 137 4.068437 6 C px
53 -3.697903 2 C dxx 165 -3.633217 7 O s
195 -3.566485 8 N px 56 3.211363 2 C dyy
198 2.757555 8 N s 196 2.621847 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355242D+00
MO Center= 6.2D-01, -1.1D-02, -3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.769977 8 N s 233 -5.115163 10 C s
118 -4.755178 5 H s 190 -4.404764 8 N s
208 -3.877559 8 N dxx 313 3.700197 15 H s
211 -3.561412 8 N dyy 40 3.222303 2 C px
83 3.095296 3 C dxy 215 3.034898 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408188D+00
MO Center= 4.8D-01, 3.7D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.045154 3 C s 118 3.844527 5 H s
111 -3.672651 4 N dxx 85 3.520141 3 C dyy
68 -3.368327 3 C s 39 3.119477 2 C s
93 -2.927760 4 N s 153 2.928770 6 C dyy
114 -2.862008 4 N dyy 53 -2.781311 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552304D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.336783 13 H s 303 -2.305622 14 H s
13 -1.485937 1 C pz 17 1.205149 1 C pz
292 -0.941735 13 H s 302 0.933292 14 H s
305 0.920724 14 H s 295 -0.912503 13 H s
9 -0.694899 1 C pz 67 0.613299 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598104D+00
MO Center= 5.2D-01, -5.7D-01, -4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.947962 2 C s 165 5.736416 7 O s
43 -4.925565 2 C s 14 4.644741 1 C s
262 -3.868909 11 O s 68 -3.279168 3 C s
250 3.143538 10 C dyy 166 -2.993486 7 O px
194 2.958981 8 N s 151 2.929094 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615013D+00
MO Center= 2.9D-01, -7.7D-01, -2.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.405857 11 O s 264 3.743382 11 O py
235 3.571688 10 C py 151 -3.146259 6 C dxy
43 -2.586976 2 C s 248 -2.523500 10 C dxy
247 -2.468956 10 C dxx 229 -2.406156 10 C s
101 2.254015 4 N s 233 -2.208620 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638617D+00
MO Center= 6.9D-01, -4.4D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.314626 11 O s 165 -6.283101 7 O s
235 6.047506 10 C py 194 -4.152555 8 N s
137 3.895195 6 C px 40 -3.512031 2 C px
264 3.360621 11 O py 39 -3.341862 2 C s
43 -3.255324 2 C s 151 2.996446 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715535D+00
MO Center= 1.2D+00, -3.9D-01, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.632326 7 O s 14 -7.681282 1 C s
43 6.169423 2 C s 262 5.057829 11 O s
166 -4.631673 7 O px 132 -4.539470 6 C s
137 -4.525688 6 C px 194 -4.151313 8 N s
237 -3.594614 10 C s 44 -3.539669 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733261D+00
MO Center= -2.4D-01, 1.0D-01, 1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.216595 2 C pz 38 1.027906 2 C pz
26 -0.908207 1 C dxz 135 0.869712 6 C pz
293 -0.819970 13 H s 232 0.813022 10 C pz
34 -0.794116 2 C pz 303 0.788575 14 H s
240 -0.695499 10 C pz 131 -0.662621 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778923D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.602686 11 O s 194 4.453712 8 N s
283 -4.303211 12 H s 39 -3.654192 2 C s
165 -3.449705 7 O s 97 3.323884 4 N s
12 2.817610 1 C py 137 2.797259 6 C px
233 -2.730652 10 C s 238 2.663718 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832532D+00
MO Center= 1.9D-01, 7.3D-01, -1.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283764 6 C pz 293 -1.231638 13 H s
303 1.193039 14 H s 67 1.171054 3 C pz
13 0.936311 1 C pz 131 0.843717 6 C pz
63 -0.827309 3 C pz 139 0.607948 6 C pz
181 -0.565062 7 O dxz 113 0.525627 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909771D+00
MO Center= -5.1D-01, -5.5D-01, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593338 10 C pz 303 -1.318554 14 H s
293 1.276153 13 H s 13 -1.157720 1 C pz
228 -1.036423 10 C pz 236 -0.819520 10 C pz
135 -0.788203 6 C pz 42 0.681177 2 C pz
57 0.622638 2 C dyz 280 -0.592288 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948121D+00
MO Center= -4.3D-01, 5.2D-01, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.441848 2 C pz 86 0.957670 3 C dyz
34 -0.936272 2 C pz 67 -0.884460 3 C pz
135 -0.823045 6 C pz 63 0.590354 3 C pz
139 0.579696 6 C pz 251 -0.576615 10 C dyz
42 -0.529316 2 C pz 131 0.527234 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965629D+00
MO Center= -7.5D-01, 6.1D-01, 5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.534956 1 C s 43 -4.565584 2 C s
313 -3.808359 15 H s 140 -3.549570 6 C s
97 3.129682 4 N s 70 2.874680 3 C py
165 -2.868998 7 O s 198 -2.878775 8 N s
266 2.846301 11 O s 136 -2.794463 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032974D+00
MO Center= 3.1D-01, 4.9D-02, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.903963 8 N s 215 3.738087 9 H s
118 -3.522630 5 H s 196 3.116444 8 N py
68 -2.906837 3 C s 99 2.453215 4 N py
266 -2.453256 11 O s 97 2.336719 4 N s
101 -2.308871 4 N s 283 -2.234742 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074387D+00
MO Center= -1.4D-01, 8.1D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.172693 2 C s 68 -8.890119 3 C s
70 5.396868 3 C py 40 5.175845 2 C px
101 4.747660 4 N s 262 -4.656765 11 O s
97 4.616958 4 N s 99 -4.399033 4 N py
14 -4.332347 1 C s 233 -4.188898 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108741D+00
MO Center= -6.6D-01, -2.6D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.338036 12 H s 198 3.031109 8 N s
215 2.993794 9 H s 196 2.948479 8 N py
6 -2.864641 1 C s 10 -2.789198 1 C s
165 2.738980 7 O s 303 2.530533 14 H s
293 2.430241 13 H s 68 2.167536 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131373D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.597910 13 H s 303 -1.349904 14 H s
13 -1.013351 1 C pz 28 1.004075 1 C dyz
80 0.740162 3 C dyz 243 -0.727033 10 C dxz
22 -0.722520 1 C dyz 9 -0.573412 1 C pz
51 -0.552757 2 C dyz 38 0.470107 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170930D+00
MO Center= -1.3D+00, 3.9D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.423076 1 C dxz 293 1.391717 13 H s
303 -1.288579 14 H s 13 -1.050896 1 C pz
20 -0.892549 1 C dxz 28 0.865771 1 C dyz
80 -0.837020 3 C dyz 9 -0.696602 1 C pz
17 0.613054 1 C pz 49 0.590379 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194622D+00
MO Center= 2.6D-01, 1.6D-01, -1.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.672820 7 O s 68 5.022232 3 C s
97 -4.021902 4 N s 233 3.859232 10 C s
101 -2.890316 4 N s 64 -2.715010 3 C s
40 -2.690987 2 C px 14 2.597449 1 C s
99 2.515575 4 N py 82 -2.409886 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199101D+00
MO Center= -1.3D+00, 2.9D-01, 8.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.692518 1 C s 68 2.482685 3 C s
64 -2.337142 3 C s 10 2.008165 1 C s
165 -1.926390 7 O s 43 -1.895904 2 C s
85 -1.903722 3 C dyy 262 1.846244 11 O s
233 1.798849 10 C s 6 -1.682219 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229725D+00
MO Center= -3.2D-01, 2.7D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.008657 6 C dyz 78 -0.840551 3 C dxz
28 0.720496 1 C dyz 26 0.670604 1 C dxz
165 -0.662383 7 O s 245 -0.658293 10 C dyz
20 -0.620517 1 C dxz 146 0.559800 6 C dxz
57 -0.544134 2 C dyz 68 0.526406 3 C s
Vector 219 Occ=0.000000D+00 E= 3.237945D+00
MO Center= 1.1D+00, 2.8D-01, -6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.894857 7 O s 43 4.703102 2 C s
137 -3.982469 6 C px 68 -3.526697 3 C s
194 -3.282948 8 N s 39 2.758972 2 C s
140 -2.612268 6 C s 238 2.550802 10 C px
179 -2.290213 7 O dxx 182 -2.177886 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254916D+00
MO Center= -8.3D-01, -1.7D-01, 5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.102500 11 O s 43 -3.660681 2 C s
14 3.350279 1 C s 68 2.827168 3 C s
136 2.632875 6 C s 194 -2.511095 8 N s
235 2.507881 10 C py 196 -2.284584 8 N py
266 -2.094616 11 O s 41 -2.029598 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290486D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.469628 6 C dyz 154 -1.251723 6 C dyz
51 -0.599268 2 C dyz 146 -0.592306 6 C dxz
78 0.502846 3 C dxz 84 -0.496535 3 C dxz
245 0.407613 10 C dyz 100 0.398922 4 N pz
96 0.381763 4 N pz 57 0.375922 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311829D+00
MO Center= -3.4D-01, 4.1D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.945650 11 O s 68 -4.131772 3 C s
43 3.882867 2 C s 14 -3.360885 1 C s
101 3.020529 4 N s 40 2.500520 2 C px
233 -2.424134 10 C s 10 2.165528 1 C s
266 -2.013771 11 O s 70 1.849958 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324901D+00
MO Center= -4.5D-01, 7.8D-01, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.490620 2 C s 313 -3.518696 15 H s
136 -3.376010 6 C s 97 3.288818 4 N s
85 2.546994 3 C dyy 233 -2.518556 10 C s
53 -2.480694 2 C dxx 10 -2.198046 1 C s
165 2.186886 7 O s 35 -2.163025 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340845D+00
MO Center= -1.4D+00, -3.0D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.698214 11 O s 40 -7.026097 2 C px
39 -5.525509 2 C s 235 5.436490 10 C py
10 -5.319807 1 C s 165 -3.951181 7 O s
14 -2.785059 1 C s 293 2.449765 13 H s
303 2.370225 14 H s 194 -2.270447 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364177D+00
MO Center= 6.7D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.539074 6 C dxz 152 -1.042064 6 C dxz
78 0.869055 3 C dxz 9 -0.439377 1 C pz
49 0.438914 2 C dxz 84 -0.424377 3 C dxz
57 0.418165 2 C dyz 243 0.411636 10 C dxz
303 -0.394928 14 H s 51 -0.343219 2 C dyz
Vector 226 Occ=0.000000D+00 E= 3.375467D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.605537 10 C dyz 251 -1.059729 10 C dyz
84 0.776308 3 C dxz 78 -0.739555 3 C dxz
26 0.477901 1 C dxz 28 -0.400807 1 C dyz
46 -0.371820 2 C pz 80 0.372058 3 C dyz
146 0.371577 6 C dxz 39 -0.358455 2 C s
Vector 227 Occ=0.000000D+00 E= 3.404103D+00
MO Center= -3.7D-01, -2.6D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.673783 10 C dxz 243 1.564808 10 C dxz
80 0.912000 3 C dyz 42 -0.858474 2 C pz
154 0.645611 6 C dyz 86 -0.560619 3 C dyz
197 0.562808 8 N pz 68 -0.490533 3 C s
233 0.491389 10 C s 46 0.469761 2 C pz
Vector 228 Occ=0.000000D+00 E= 3.430721D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.669702 4 N px 39 3.760084 2 C s
69 3.549509 3 C px 97 -3.176097 4 N s
234 -2.394138 10 C px 138 -2.352723 6 C py
195 -2.290999 8 N px 313 -1.791738 15 H s
41 1.722058 2 C py 64 1.714614 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434444D+00
MO Center= 5.4D-02, -4.2D-01, -4.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.014776 10 C s 10 -6.245670 1 C s
40 -6.211406 2 C px 235 4.985404 10 C py
41 4.365970 2 C py 69 3.596923 3 C px
43 3.523581 2 C s 14 -3.332213 1 C s
39 -2.752900 2 C s 237 -2.598297 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474107D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.952163 3 C s 10 -7.703883 1 C s
40 -6.031242 2 C px 43 5.950670 2 C s
14 -4.976930 1 C s 41 -4.185276 2 C py
11 -3.857542 1 C px 70 -3.533572 3 C py
44 -3.246604 2 C px 237 -3.068235 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493825D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.648475 1 C dxz 9 -1.364204 1 C pz
42 -0.961136 2 C pz 22 0.928587 1 C dyz
20 -0.882833 1 C dxz 28 -0.698396 1 C dyz
303 -0.643396 14 H s 251 0.637373 10 C dyz
5 0.592403 1 C pz 245 -0.584764 10 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558276D+00
MO Center= -2.0D-01, 5.5D-02, 4.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.140296 2 C px 97 4.020519 4 N s
39 3.634770 2 C s 43 3.428025 2 C s
70 3.081338 3 C py 10 2.987355 1 C s
198 -2.930907 8 N s 138 -2.644478 6 C py
262 -2.411906 11 O s 151 2.363659 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559752D+00
MO Center= -1.8D+00, 3.4D-01, 1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.613138 13 H s 13 -2.365249 1 C pz
9 -2.296255 1 C pz 28 2.229147 1 C dyz
303 -2.104741 14 H s 55 -1.351728 2 C dxz
43 -1.258136 2 C s 39 -1.112752 2 C s
14 1.041628 1 C s 97 -0.912545 4 N s
Vector 234 Occ=0.000000D+00 E= 3.564486D+00
MO Center= 9.2D-02, 6.9D-01, 5.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.430633 6 C s 233 3.363554 10 C s
68 2.661739 3 C s 138 2.223995 6 C py
101 -1.988570 4 N s 151 -1.912440 6 C dxy
99 1.833537 4 N py 194 1.723276 8 N s
10 -1.642808 1 C s 165 -1.650865 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593139D+00
MO Center= -1.5D-01, 5.7D-02, 9.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.695624 10 C s 235 6.745487 10 C py
41 6.380186 2 C py 262 5.221178 11 O s
40 -4.730280 2 C px 10 -3.651187 1 C s
43 -3.568074 2 C s 136 3.560248 6 C s
196 -3.487430 8 N py 165 -3.290666 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615115D+00
MO Center= -1.2D+00, 2.2D-01, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.349501 14 H s 9 2.003267 1 C pz
293 -1.974723 13 H s 28 -1.567097 1 C dyz
55 -1.494606 2 C dxz 26 -1.468024 1 C dxz
49 1.364287 2 C dxz 13 1.305054 1 C pz
311 0.819786 14 H pz 5 -0.761055 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622300D+00
MO Center= -1.3D+00, 2.4D-02, 9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.791877 1 C s 43 -5.443645 2 C s
10 4.811959 1 C s 39 -3.749257 2 C s
194 3.678148 8 N s 11 2.816029 1 C px
40 2.824716 2 C px 262 -2.722942 11 O s
234 -2.682967 10 C px 237 2.606193 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635060D+00
MO Center= 2.5D-01, 8.3D-01, -8.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.513075 2 C dyz 28 -1.180309 1 C dyz
51 -1.077490 2 C dyz 123 -0.679042 5 H pz
84 0.665970 3 C dxz 96 -0.662837 4 N pz
293 -0.613820 13 H s 13 0.576658 1 C pz
303 0.567240 14 H s 92 0.533964 4 N pz
Vector 239 Occ=0.000000D+00 E= 3.675652D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.859770 2 C s 68 -5.798701 3 C s
233 5.803965 10 C s 39 5.200850 2 C s
136 -4.205812 6 C s 14 -4.039358 1 C s
41 3.799060 2 C py 195 3.194127 8 N px
70 3.152614 3 C py 194 3.019902 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697779D+00
MO Center= -1.2D-01, -3.2D-02, 7.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.847010 2 C dyz 28 -1.294055 1 C dyz
51 -1.152358 2 C dyz 84 0.868402 3 C dxz
293 -0.678124 13 H s 251 0.674657 10 C dyz
86 0.637632 3 C dyz 249 -0.627265 10 C dxz
193 -0.616232 8 N pz 303 0.612485 14 H s
Vector 241 Occ=0.000000D+00 E= 3.710758D+00
MO Center= 4.0D-04, 2.3D-01, 5.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.905009 6 C s 97 -5.587804 4 N s
99 4.666524 4 N py 101 -3.721792 4 N s
137 -3.638060 6 C px 262 -3.430434 11 O s
68 3.064943 3 C s 313 3.023048 15 H s
64 -2.529151 3 C s 118 -2.507301 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753282D+00
MO Center= 2.2D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.703075 6 C s 196 -3.944040 8 N py
97 -3.903841 4 N s 198 -3.503587 8 N s
137 -3.039699 6 C px 215 -2.970061 9 H s
194 -2.652414 8 N s 248 2.588180 10 C dxy
283 -1.982774 12 H s 165 1.878600 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770767D+00
MO Center= -1.1D+00, 5.5D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.481843 2 C s 165 4.682014 7 O s
40 4.299091 2 C px 14 -3.865298 1 C s
39 3.728444 2 C s 194 -3.256712 8 N s
313 -3.179632 15 H s 137 -3.157063 6 C px
98 2.828681 4 N px 70 2.675814 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801475D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.813963 2 C dxz 288 0.728476 12 H pz
307 0.554405 14 H py 26 0.549577 1 C dxz
297 -0.526077 13 H py 291 -0.509134 12 H pz
310 -0.476959 14 H py 194 0.474145 8 N s
300 0.458846 13 H py 249 -0.414152 10 C dxz
Vector 245 Occ=0.000000D+00 E= 3.810048D+00
MO Center= -4.8D-01, 4.3D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.616705 2 C s 68 -6.501415 3 C s
233 -4.146074 10 C s 195 -3.380917 8 N px
40 2.819542 2 C px 235 -2.689154 10 C py
194 2.615099 8 N s 70 2.437277 3 C py
97 2.141478 4 N s 98 -2.134573 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811777D+00
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.341790 2 C s 68 -2.561290 3 C s
55 -1.780051 2 C dxz 233 -1.420867 10 C s
195 -1.236988 8 N px 194 1.084799 8 N s
40 1.025762 2 C px 70 0.996614 3 C py
26 -0.971989 1 C dxz 235 -0.970218 10 C py
Vector 247 Occ=0.000000D+00 E= 3.841722D+00
MO Center= -8.6D-01, 5.2D-03, 6.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.830089 10 C s 198 -3.847962 8 N s
54 -3.736636 2 C dxy 194 -3.487027 8 N s
234 3.472984 10 C px 41 -3.350542 2 C py
40 -3.203790 2 C px 64 3.150316 3 C s
39 -2.880916 2 C s 195 2.851515 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908083D+00
MO Center= 2.1D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.913954 8 N s 97 7.372896 4 N s
40 7.114619 2 C px 233 -7.016642 10 C s
235 -6.734559 10 C py 39 6.401919 2 C s
262 -5.686387 11 O s 10 5.463686 1 C s
137 5.457929 6 C px 14 5.035206 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925761D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909014 15 H pz 321 -0.777808 15 H pz
80 -0.665462 3 C dyz 86 0.626349 3 C dyz
26 0.572241 1 C dxz 194 -0.502934 8 N s
9 -0.443484 1 C pz 296 0.443565 13 H px
306 -0.429500 14 H px 20 -0.406970 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942453D+00
MO Center= -7.3D-01, 2.2D-01, 6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.681779 6 C s 68 3.485607 3 C s
101 -2.736958 4 N s 165 -2.585821 7 O s
82 -2.407038 3 C dxx 56 2.390366 2 C dyy
234 2.339899 10 C px 153 -2.139609 6 C dyy
43 2.062622 2 C s 53 -1.964291 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967700D+00
MO Center= -4.6D-01, 1.4D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.428409 2 C s 233 -4.094792 10 C s
97 3.570070 4 N s 68 -3.535837 3 C s
198 3.317456 8 N s 136 -3.175101 6 C s
194 2.673765 8 N s 98 -2.315838 4 N px
140 -2.001375 6 C s 196 1.886203 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979340D+00
MO Center= -8.7D-01, 4.8D-01, 6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.655482 2 C dxz 96 0.626357 4 N pz
86 0.615804 3 C dyz 197 0.617027 8 N pz
318 0.597567 15 H pz 321 -0.581703 15 H pz
193 -0.522749 8 N pz 296 -0.479932 13 H px
92 -0.472831 4 N pz 100 -0.463221 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999973D+00
MO Center= -2.4D-01, 5.2D-01, 4.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.905722 2 C dyz 86 0.844953 3 C dyz
100 0.795107 4 N pz 28 -0.710594 1 C dyz
193 0.699564 8 N pz 55 0.688585 2 C dxz
96 -0.685484 4 N pz 123 0.589424 5 H pz
9 0.542023 1 C pz 189 -0.531368 8 N pz
Vector 254 Occ=0.000000D+00 E= 4.008116D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.723645 2 C s 14 -2.316163 1 C s
136 1.835478 6 C s 40 1.671696 2 C px
11 1.577749 1 C px 233 -1.563463 10 C s
53 -1.484427 2 C dxx 7 1.327982 1 C px
198 -1.215405 8 N s 119 -1.188542 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026898D+00
MO Center= -2.5D-01, 7.4D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.109093 10 C s 39 2.844796 2 C s
83 2.816405 3 C dxy 248 -2.698437 10 C dxy
53 2.646496 2 C dxx 56 -2.407953 2 C dyy
6 -2.158472 1 C s 313 2.051956 15 H s
101 1.857416 4 N s 165 1.846471 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066104D+00
MO Center= 6.7D-01, 1.9D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.171255 8 N pz 100 1.134238 4 N pz
193 -0.821005 8 N pz 96 -0.752371 4 N pz
139 -0.724970 6 C pz 152 0.669563 6 C dxz
220 0.666957 9 H pz 71 -0.614446 3 C pz
189 0.615001 8 N pz 123 0.593675 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097532D+00
MO Center= -2.1D-01, -8.5D-02, 2.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.020216 2 C s 14 3.806345 1 C s
68 -3.266685 3 C s 195 3.102261 8 N px
39 2.967261 2 C s 83 2.400269 3 C dxy
313 2.114683 15 H s 237 2.054898 10 C s
138 1.984292 6 C py 142 1.813219 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109852D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.003952 1 C pz 28 0.966234 1 C dyz
288 0.905759 12 H pz 291 -0.909365 12 H pz
9 -0.600457 1 C pz 22 -0.598115 1 C dyz
42 -0.582892 2 C pz 26 -0.526497 1 C dxz
20 0.522693 1 C dxz 100 -0.458613 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136613D+00
MO Center= -2.4D-01, 1.2D-01, 1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.614265 15 H s 233 3.475901 10 C s
85 -2.920542 3 C dyy 64 -2.378821 3 C s
119 1.996154 5 H s 200 -1.836106 8 N py
196 -1.724340 8 N py 103 -1.673624 4 N py
216 -1.665027 9 H s 101 -1.651841 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174238D+00
MO Center= -1.9D+00, 3.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.860653 2 C py 39 3.233644 2 C s
68 -3.060031 3 C s 70 2.977456 3 C py
54 2.345990 2 C dxy 56 -1.787764 2 C dyy
229 1.658781 10 C s 313 -1.579655 15 H s
69 1.526985 3 C px 262 -1.489261 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182266D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.189461 1 C s 68 -2.252700 3 C s
43 -2.083663 2 C s 10 1.966583 1 C s
41 1.842780 2 C py 194 1.631294 8 N s
97 1.621209 4 N s 82 -1.588972 3 C dxx
12 -1.508243 1 C py 140 -1.496186 6 C s
Vector 262 Occ=0.000000D+00 E= 4.226016D+00
MO Center= -3.1D-02, 4.1D-02, 2.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.607993 2 C s 233 -6.411000 10 C s
194 6.081264 8 N s 68 -5.501466 3 C s
97 5.121276 4 N s 40 3.414074 2 C px
70 2.879180 3 C py 136 -2.866371 6 C s
150 -2.835006 6 C dxx 195 -2.462570 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269859D+00
MO Center= -1.4D-01, 1.7D+00, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.586553 2 C s 69 5.411212 3 C px
41 5.027053 2 C py 68 -4.195732 3 C s
97 -3.038561 4 N s 98 3.000549 4 N px
70 2.475651 3 C py 10 -2.175273 1 C s
102 2.061163 4 N px 233 1.948050 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356108D+00
MO Center= -2.0D+00, -5.8D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.956067 3 C s 233 -4.539657 10 C s
14 4.134999 1 C s 43 -3.335875 2 C s
10 3.120440 1 C s 97 -2.810977 4 N s
54 2.775993 2 C dxy 41 -2.597756 2 C py
237 2.138104 10 C s 83 2.090167 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373633D+00
MO Center= 2.8D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.905988 2 C s 14 -4.626096 1 C s
39 -3.959761 2 C s 35 3.107421 2 C s
68 2.806692 3 C s 136 -2.730540 6 C s
196 2.658627 8 N py 194 2.638550 8 N s
137 2.499221 6 C px 150 -2.354602 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428885D+00
MO Center= -1.9D-01, 1.0D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.536638 10 C dxy 53 4.153019 2 C dxx
83 3.719668 3 C dxy 56 -3.695303 2 C dyy
140 3.521377 6 C s 10 3.297986 1 C s
98 3.101487 4 N px 6 -2.768124 1 C s
39 2.601004 2 C s 14 -2.557660 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639553D+00
MO Center= -7.2D-01, 4.0D-01, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.616753 3 C s 97 -4.897761 4 N s
40 -4.110609 2 C px 313 -3.553080 15 H s
10 -3.338444 1 C s 83 -3.224419 3 C dxy
262 3.159925 11 O s 39 -3.046040 2 C s
235 2.853776 10 C py 194 -2.418704 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766379D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.479698 3 C s 53 -3.915707 2 C dxx
10 -3.710584 1 C s 313 -3.709446 15 H s
97 -3.300472 4 N s 85 3.141905 3 C dyy
6 3.053224 1 C s 83 -3.065328 3 C dxy
194 -2.743268 8 N s 7 2.213301 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933209D+00
MO Center= 9.4D-01, 4.6D-01, -5.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.313417 4 N dxz 204 1.137432 8 N dxz
113 -1.053094 4 N dxz 210 -0.878248 8 N dxz
109 -0.778548 4 N dyz 115 0.608748 4 N dyz
206 0.600468 8 N dyz 212 -0.467566 8 N dyz
84 -0.372623 3 C dxz 139 0.301304 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962655D+00
MO Center= 1.1D+00, 1.9D-01, -6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.865003 6 C s 97 -3.811478 4 N s
194 -2.595498 8 N s 43 -1.845884 2 C s
39 -1.660467 2 C s 132 -1.640260 6 C s
192 1.421812 8 N py 165 -1.321696 7 O s
95 -1.281147 4 N py 112 -1.222367 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985534D+00
MO Center= 7.9D-01, -6.8D-01, -5.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.536614 8 N dyz 212 -1.226301 8 N dyz
109 0.616462 4 N dyz 204 -0.618454 8 N dxz
251 0.585315 10 C dyz 265 0.535621 11 O pz
261 -0.525738 11 O pz 210 0.495784 8 N dxz
257 0.434292 11 O pz 164 -0.424994 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994369D+00
MO Center= 1.1D+00, 8.5D-01, -5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.492687 4 N dyz 115 -1.280018 4 N dyz
164 0.763342 7 O pz 168 -0.696287 7 O pz
152 0.655190 6 C dxz 160 -0.629689 7 O pz
107 0.610246 4 N dxz 86 0.515083 3 C dyz
113 -0.503029 4 N dxz 172 0.342706 7 O pz
Vector 273 Occ=0.000000D+00 E= 5.045943D+00
MO Center= -1.0D+00, 1.3D+00, 8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.699968 8 N s 40 2.686520 2 C px
233 -2.292574 10 C s 66 2.183540 3 C py
97 2.131136 4 N s 37 1.679124 2 C py
64 -1.612210 3 C s 137 1.564833 6 C px
198 1.567600 8 N s 136 -1.451099 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056756D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236317 1 C pz 22 -1.037863 1 C dyz
20 -0.823299 1 C dxz 303 0.794841 14 H s
293 -0.774338 13 H s 204 -0.686671 8 N dxz
298 0.630855 13 H pz 308 0.613597 14 H pz
210 0.610514 8 N dxz 113 -0.586502 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073915D+00
MO Center= 3.6D-01, -5.7D-01, -3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.979727 11 O pz 107 0.849575 4 N dxz
113 -0.819878 4 N dxz 257 -0.783387 11 O pz
164 -0.771761 7 O pz 210 0.716987 8 N dxz
204 -0.708502 8 N dxz 240 -0.683765 10 C pz
265 -0.676069 11 O pz 160 0.618089 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089035D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.030923 4 N s 194 -2.498085 8 N s
138 -2.338084 6 C py 163 -1.240583 7 O py
198 -1.188581 8 N s 167 1.168017 7 O py
43 1.134144 2 C s 103 -1.053535 4 N py
64 -0.988310 3 C s 199 -0.989190 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094578D+00
MO Center= 5.0D-01, -4.4D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.165384 8 N dxz 210 -1.149017 8 N dxz
154 -0.724546 6 C dyz 115 -0.693304 4 N dyz
261 0.696106 11 O pz 109 0.680954 4 N dyz
113 0.626443 4 N dxz 164 -0.621717 7 O pz
249 -0.612050 10 C dxz 107 -0.594719 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123747D+00
MO Center= 7.5D-01, -3.3D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.089759 8 N dyz 206 1.039355 8 N dyz
152 -0.790949 6 C dxz 261 0.788243 11 O pz
164 0.774685 7 O pz 113 0.744685 4 N dxz
107 -0.738884 4 N dxz 115 0.735088 4 N dyz
109 -0.654944 4 N dyz 55 -0.631498 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164236D+00
MO Center= -1.5D+00, -2.8D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.890472 8 N s 43 3.217311 2 C s
233 -2.892516 10 C s 14 -2.411268 1 C s
54 2.266305 2 C dxy 44 -2.009631 2 C px
237 -1.782475 10 C s 39 -1.527813 2 C s
234 -1.451379 10 C px 8 1.355929 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217757D+00
MO Center= -1.2D+00, -4.1D-01, 7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.921261 8 N s 56 2.162079 2 C dyy
248 1.634899 10 C dxy 53 -1.502248 2 C dxx
234 -1.503347 10 C px 209 1.294856 8 N dxy
39 -1.180609 2 C s 41 1.167274 2 C py
82 -1.159149 3 C dxx 54 -1.138887 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351990D+00
MO Center= 4.1D-01, 5.1D-01, -1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.999740 4 N s 68 2.820994 3 C s
14 2.308484 1 C s 54 2.215072 2 C dxy
112 2.032097 4 N dxy 209 1.884307 8 N dxy
140 -1.709038 6 C s 43 -1.612674 2 C s
230 -1.421368 10 C px 138 1.380321 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385144D+00
MO Center= 6.1D-01, 3.5D-01, -3.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.927792 1 C s 68 -2.777861 3 C s
112 2.641710 4 N dxy 40 2.424950 2 C px
136 -2.299397 6 C s 39 2.118531 2 C s
83 1.993943 3 C dxy 194 1.778567 8 N s
43 -1.660820 2 C s 140 -1.659477 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448128D+00
MO Center= 6.3D-01, 5.1D-01, -3.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.131358 4 N s 14 -3.460282 1 C s
233 -3.416916 10 C s 43 2.938969 2 C s
40 2.114051 2 C px 85 -1.903384 3 C dyy
65 1.849160 3 C px 94 1.658484 4 N px
140 1.600978 6 C s 313 1.547038 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506815D+00
MO Center= 8.8D-01, 4.1D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.869493 3 C s 111 2.130196 4 N dxx
140 -2.022210 6 C s 82 -1.936689 3 C dxx
64 -1.808751 3 C s 112 -1.565132 4 N dxy
209 -1.567092 8 N dxy 14 1.549482 1 C s
119 -1.512759 5 H s 39 -1.467854 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548176D+00
MO Center= 9.9D-01, -2.3D-01, -6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.424501 4 N s 194 3.292483 8 N s
233 3.122721 10 C s 153 -2.739497 6 C dyy
14 2.584261 1 C s 43 -2.497713 2 C s
229 -2.185739 10 C s 64 -2.158064 3 C s
132 -2.029185 6 C s 208 1.991923 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608016D+00
MO Center= 6.0D-01, -1.2D-01, -3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.031923 4 N s 198 3.816131 8 N s
101 -3.011410 4 N s 215 2.405565 9 H s
194 -2.252515 8 N s 234 -2.132653 10 C px
118 -2.102385 5 H s 54 1.972725 2 C dxy
41 1.852698 2 C py 85 -1.843269 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758446D+00
MO Center= 8.0D-01, -1.6D-02, -5.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515302 6 C dxy 41 3.185548 2 C py
68 -3.026811 3 C s 138 -2.861015 6 C py
234 -2.585977 10 C px 101 2.527114 4 N s
195 -2.311175 8 N px 233 2.204105 10 C s
209 -2.145589 8 N dxy 248 -2.081380 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911677D+00
MO Center= 1.1D+00, 2.6D-01, -6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.775509 4 N s 151 1.790855 6 C dxy
83 1.646072 3 C dxy 119 -1.429762 5 H s
216 1.420569 9 H s 138 -1.392717 6 C py
209 1.349083 8 N dxy 194 -1.336853 8 N s
112 1.324598 4 N dxy 118 -1.244430 5 H s
Vector 289 Occ=0.000000D+00 E= 6.036066D+00
MO Center= 9.1D-01, 2.0D-01, -5.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.045391 8 N dxy 83 2.944141 3 C dxy
248 -2.745833 10 C dxy 112 2.711967 4 N dxy
150 -1.990653 6 C dxx 53 1.875791 2 C dxx
153 1.816918 6 C dyy 313 1.770735 15 H s
56 -1.644397 2 C dyy 165 1.637096 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387947D+00
MO Center= 1.4D-01, -1.2D+00, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.210153 8 N s 248 -2.834770 10 C dxy
39 2.760324 2 C s 40 2.551610 2 C px
150 -2.538231 6 C dxx 97 2.464251 4 N s
250 -2.432438 10 C dyy 231 2.036938 10 C py
260 1.905353 11 O py 68 -1.875315 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454317D+00
MO Center= 1.5D+00, -3.1D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.821403 6 C px 150 2.534767 6 C dxx
97 -2.345204 4 N s 162 2.116319 7 O px
231 1.700169 10 C py 179 -1.590916 7 O dxx
132 1.490122 6 C s 43 1.397080 2 C s
166 1.226726 7 O px 260 1.198775 11 O py
Vector 292 Occ=0.000000D+00 E= 6.819988D+00
MO Center= 1.0D+00, -8.4D-01, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.419144 7 O dyz 272 -1.232820 11 O dxz
183 -0.749682 7 O dyz 278 0.648849 11 O dxz
274 0.539730 11 O dyz 154 0.398077 6 C dyz
249 -0.337773 10 C dxz 280 -0.284656 11 O dyz
197 0.205988 8 N pz 57 0.204228 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838235D+00
MO Center= 8.3D-01, -9.5D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.351961 7 O dyz 272 1.256795 11 O dxz
183 -0.733673 7 O dyz 278 -0.681807 11 O dxz
274 -0.642720 11 O dyz 154 0.468187 6 C dyz
249 0.435383 10 C dxz 57 -0.353895 2 C dyz
280 0.344489 11 O dyz 210 0.339187 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899908D+00
MO Center= 1.4D+00, -6.1D-01, -9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.675185 2 C s 68 -1.037255 3 C s
10 -0.997994 1 C s 150 -0.958005 6 C dxx
165 0.836761 7 O s 176 0.795557 7 O dyy
153 0.777939 6 C dyy 235 -0.739522 10 C py
178 -0.730985 7 O dzz 140 -0.717582 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935714D+00
MO Center= 4.5D-01, -1.2D+00, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.766183 10 C dxy 10 -1.349225 1 C s
43 1.306270 2 C s 209 1.288070 8 N dxy
14 -1.218393 1 C s 56 1.175861 2 C dyy
150 1.089893 6 C dxx 233 1.077496 10 C s
165 -0.984799 7 O s 153 -0.968515 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048856D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.621296 7 O dxz 181 -1.176476 7 O dxz
274 1.039591 11 O dyz 280 -0.753733 11 O dyz
152 -0.700694 6 C dxz 272 0.558755 11 O dxz
251 -0.462494 10 C dyz 168 0.405908 7 O pz
278 -0.400731 11 O dxz 265 -0.294878 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067282D+00
MO Center= 3.1D-01, -1.3D+00, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.496547 11 O dyz 175 -1.170074 7 O dxz
280 -1.105116 11 O dyz 181 0.867612 7 O dxz
251 -0.741900 10 C dyz 272 0.657963 11 O dxz
152 0.608502 6 C dxz 278 -0.489679 11 O dxz
55 0.454407 2 C dxz 265 -0.432763 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319852D+00
MO Center= 1.3D+00, -6.5D-01, -9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.152199 7 O s 151 1.990699 6 C dxy
262 1.797139 11 O s 194 1.612636 8 N s
250 -1.601933 10 C dyy 14 -1.413167 1 C s
174 -1.379126 7 O dxy 180 1.363868 7 O dxy
68 -1.183752 3 C s 271 -1.136992 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329902D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.930881 11 O s 165 2.544595 7 O s
151 -2.331330 6 C dxy 97 1.719658 4 N s
250 -1.614630 10 C dyy 174 1.400773 7 O dxy
180 -1.396172 7 O dxy 166 -1.308284 7 O px
150 -1.280814 6 C dxx 153 -1.282046 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340567D+00
MO Center= -4.8D-01, -1.8D+00, 1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.847554 11 O s 247 -2.068737 10 C dxx
39 1.911032 2 C s 248 -1.679254 10 C dxy
264 1.581669 11 O py 10 -1.550129 1 C s
43 -1.207046 2 C s 235 1.143698 10 C py
97 1.118788 4 N s 151 1.059996 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378320D+00
MO Center= 1.1D+00, -7.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.962126 7 O s 262 -5.724424 11 O s
39 4.786493 2 C s 235 -3.627963 10 C py
137 -2.797266 6 C px 166 -2.635154 7 O px
150 -2.511688 6 C dxx 250 2.247622 10 C dyy
68 -2.088864 3 C s 264 -2.078672 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653136D+00
MO Center= -8.4D-01, 7.6D-01, 6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.073828 3 C s 35 4.997171 2 C s
14 4.654129 1 C s 43 -4.510704 2 C s
64 4.264577 3 C s 39 3.834544 2 C s
237 2.361492 10 C s 52 -2.248052 2 C dzz
47 -2.233061 2 C dxx 50 -2.222225 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824487D+00
MO Center= 8.7D-01, -4.6D-02, -5.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.078122 6 C s 132 4.520137 6 C s
233 -3.609600 10 C s 229 -3.268397 10 C s
68 2.659620 3 C s 150 -2.622882 6 C dxx
144 -2.515514 6 C dxx 149 -2.492910 6 C dzz
147 -2.463707 6 C dyy 155 -2.312522 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826465D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.308465 1 C s 6 6.329509 1 C s
43 -5.009594 2 C s 14 4.955104 1 C s
21 -3.095650 1 C dyy 23 -3.103248 1 C dzz
18 -3.057356 1 C dxx 27 -2.583588 1 C dyy
29 -2.489431 1 C dzz 24 -2.416805 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851185D+00
MO Center= 1.9D-01, -2.0D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.256869 6 C s 233 6.177688 10 C s
229 4.043969 10 C s 43 -3.505442 2 C s
132 3.194190 6 C s 14 2.982780 1 C s
198 -2.513564 8 N s 68 -2.239265 3 C s
244 -2.184753 10 C dyy 241 -2.144002 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970157D+00
MO Center= -9.3D-01, 3.9D-01, 6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.777301 2 C s 68 -6.499960 3 C s
233 -5.811547 10 C s 35 3.804656 2 C s
10 -3.206286 1 C s 64 -3.125574 3 C s
43 -2.580853 2 C s 52 -2.149642 2 C dzz
47 -2.108542 2 C dxx 50 -2.117382 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.287006D+01
MO Center= 8.8D-01, 1.3D+00, -4.0D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.558603 4 N s 93 5.928897 4 N s
110 -3.202960 4 N dzz 111 -3.151068 4 N dxx
105 -3.133504 4 N dxx 108 -3.141034 4 N dyy
114 -3.111086 4 N dyy 116 -2.886578 4 N dzz
194 2.775449 8 N s 233 -2.417198 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289752D+01
MO Center= 9.0D-01, -7.7D-01, -6.5D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.807799 8 N s 190 5.926764 8 N s
207 -3.202771 8 N dzz 202 -3.143979 8 N dxx
211 -3.151000 8 N dyy 205 -3.131491 8 N dyy
208 -3.137596 8 N dxx 213 -2.907315 8 N dzz
68 -2.071334 3 C s 101 1.896350 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784569D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.620649 7 O s 161 7.289693 7 O s
173 -3.230396 7 O dxx 176 -3.215609 7 O dyy
178 -3.227796 7 O dzz 182 -2.816200 7 O dyy
184 -2.781639 7 O dzz 179 -2.677505 7 O dxx
43 2.587502 2 C s 137 -2.268240 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789395D+01
MO Center= -7.9D-01, -2.0D+00, 3.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.205497 11 O s 258 7.177136 11 O s
273 -3.237503 11 O dyy 270 -3.221063 11 O dxx
275 -3.225001 11 O dzz 235 2.901444 10 C py
276 -2.867321 11 O dxx 281 -2.867429 11 O dzz
279 -2.754590 11 O dyy 39 -2.645312 2 C s
Vector 311 Occ=0.000000D+00 E= 3.547004D+01
MO Center= -9.2D-01, 5.5D-01, 6.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.853370 2 C s 14 6.766300 1 C s
68 5.391013 3 C s 39 4.932090 2 C s
35 4.687548 2 C s 136 3.853226 6 C s
64 3.552958 3 C s 237 3.494107 10 C s
233 3.414952 10 C s 31 -3.361176 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563634D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.728471 1 C s 6 5.417268 1 C s
39 -4.954378 2 C s 2 -4.238845 1 C s
136 -3.996979 6 C s 14 2.997951 1 C s
27 -2.834490 1 C dyy 29 -2.639947 1 C dzz
21 -2.602213 1 C dyy 23 -2.614905 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598662D+01
MO Center= -4.7D-01, 1.7D-01, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.078509 10 C s 68 -4.777775 3 C s
229 3.775965 10 C s 43 -3.649949 2 C s
14 3.603695 1 C s 64 -3.518137 3 C s
136 3.169928 6 C s 225 -3.123924 10 C s
60 3.011054 3 C s 198 -2.625634 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600270D+01
MO Center= 6.9D-01, -4.4D-02, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.459886 6 C s 233 -4.276960 10 C s
132 3.995618 6 C s 43 -3.908210 2 C s
128 -3.684370 6 C s 150 -2.981659 6 C dxx
153 -2.906944 6 C dyy 155 -2.748004 6 C dzz
229 -2.554622 10 C s 225 2.371633 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638749D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.626308 2 C s 233 -6.603311 10 C s
68 -5.645420 3 C s 136 -4.988035 6 C s
35 3.701713 2 C s 31 -2.858006 2 C s
43 -2.730800 2 C s 64 -2.612922 3 C s
132 -2.538289 6 C s 14 2.261506 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151952D+01
MO Center= 8.9D-01, 5.2D-01, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.166363 4 N s 194 6.995414 8 N s
89 -3.538455 4 N s 93 3.271618 4 N s
136 -3.195972 6 C s 68 -3.132001 3 C s
111 -2.981293 4 N dxx 114 -2.916275 4 N dyy
186 -2.836481 8 N s 233 -2.841655 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198314D+01
MO Center= 8.9D-01, 2.0D-02, -5.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.170516 8 N s 97 -5.233744 4 N s
186 -3.569751 8 N s 190 3.572904 8 N s
93 -3.173046 4 N s 89 2.864647 4 N s
101 2.834140 4 N s 208 -2.840703 8 N dxx
211 -2.793824 8 N dyy 198 -2.750669 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758801D+01
MO Center= 2.7D+00, 1.7D-01, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790067 7 O s 161 5.005189 7 O s
157 -4.262500 7 O s 43 2.919139 2 C s
156 2.650208 7 O s 182 -2.602503 7 O dyy
184 -2.570537 7 O dzz 137 -2.524746 6 C px
179 -2.504211 7 O dxx 194 -2.384244 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781148D+01
MO Center= -8.2D-01, -2.0D+00, 3.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.475838 11 O s 258 4.915444 11 O s
254 -4.280050 11 O s 235 3.247092 10 C py
39 -3.058514 2 C s 276 -2.680278 11 O dxx
281 -2.674627 11 O dzz 253 2.654195 11 O s
279 -2.594326 11 O dyy 40 -2.349157 2 C px
center of mass
--------------
x = 0.12112746 y = -0.05601312 z = -0.00601632
moments of inertia (a.u.)
------------------
600.700478779772 -150.645578765540 79.758629575549
-150.645578765540 1252.828872405219 3.279402412984
79.758629575549 3.279402412984 1832.087861187586
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.713371 -0.690476 -0.690476 0.667582
1 0 1 0 1.601301 0.908613 0.908613 -0.215925
1 0 0 1 0.059455 -0.027165 -0.027165 0.113785
2 2 0 0 -45.790778 -363.726823 -363.726823 681.662867
2 1 1 0 -4.231609 -36.397058 -36.397058 68.562507
2 1 0 1 0.372200 22.078739 22.078739 -43.785278
2 0 2 0 -36.775908 -179.866223 -179.866223 322.956537
2 0 1 1 0.294037 0.609905 0.609905 -0.925773
2 0 0 2 -39.161912 -23.748798 -23.748798 8.335684
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.117996 0.433340 0.344754 0.000046 -0.000049 0.000024
2 C -2.295212 0.507731 0.159946 0.000066 0.000105 -0.000015
3 C -0.936033 2.657010 0.092511 -0.000162 -0.000084 -0.000150
4 N 1.661164 2.681396 -0.073544 0.000128 0.000149 0.000200
5 H 2.622980 4.319575 -0.131171 -0.000104 -0.000140 -0.000091
6 C 3.128067 0.518707 -0.197129 0.000073 0.000047 -0.000090
7 O 5.415357 0.561161 -0.349655 -0.000038 -0.000010 0.000075
8 N 1.708584 -1.670960 -0.126168 -0.000034 0.000094 0.000149
9 H 2.693704 -3.302973 -0.220211 0.000065 -0.000098 -0.000154
10 C -0.929397 -1.896533 0.043161 -0.000081 -0.000028 0.000077
11 O -1.911321 -3.975114 0.081892 -0.000035 -0.000028 -0.000008
12 H -5.901848 2.332833 0.457205 0.000018 0.000005 0.000042
13 H -5.714969 -0.626440 2.007823 0.000023 -0.000010 -0.000033
14 H -5.936596 -0.521759 -1.287603 0.000013 0.000052 -0.000003
15 H -1.812793 4.499886 0.168373 0.000022 -0.000005 -0.000023
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.18 |
----------------------------------------
| WALL | 0.21 | 188.76 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -454.29491411 -1.5D-06 0.00017 0.00004 0.00158 0.00575 10013.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49747 -0.00010
2 Stretch 1 12 1.08902 -0.00000
3 Stretch 1 13 1.09032 -0.00003
4 Stretch 1 14 1.09053 -0.00003
5 Stretch 2 3 1.34616 -0.00011
6 Stretch 2 10 1.46455 -0.00000
7 Stretch 3 4 1.37724 0.00003
8 Stretch 3 15 1.08070 -0.00001
9 Stretch 4 5 1.00572 -0.00017
10 Stretch 4 6 1.38441 -0.00000
11 Stretch 6 7 1.21328 -0.00004
12 Stretch 6 8 1.38141 0.00003
13 Stretch 8 9 1.00999 0.00012
14 Stretch 8 10 1.40392 0.00005
15 Stretch 10 11 1.21667 0.00004
16 Bend 1 2 3 123.84239 -0.00003
17 Bend 1 2 10 118.17699 -0.00003
18 Bend 2 1 12 111.05413 -0.00001
19 Bend 2 1 13 110.80878 -0.00001
20 Bend 2 1 14 110.89717 0.00000
21 Bend 2 3 4 122.87373 0.00002
22 Bend 2 3 15 122.14387 -0.00000
23 Bend 2 10 8 114.80531 -0.00003
24 Bend 2 10 11 125.02250 0.00000
25 Bend 3 2 10 117.98060 0.00005
26 Bend 3 4 5 120.99967 -0.00001
27 Bend 3 4 6 123.69758 0.00000
28 Bend 4 3 15 114.98233 -0.00002
29 Bend 4 6 7 123.17548 0.00002
30 Bend 4 6 8 112.78219 -0.00002
31 Bend 5 4 6 115.29986 0.00001
32 Bend 6 8 9 115.80060 0.00000
33 Bend 6 8 10 127.86005 -0.00002
34 Bend 7 6 8 124.04232 0.00001
35 Bend 8 10 11 120.17218 0.00003
36 Bend 9 8 10 116.33783 0.00002
37 Bend 12 1 13 108.68033 0.00001
38 Bend 12 1 14 108.64831 0.00001
39 Bend 13 1 14 106.61102 0.00001
40 Torsion 1 2 3 4 179.88407 -0.00002
41 Torsion 1 2 3 15 -0.01878 -0.00001
42 Torsion 1 2 10 8 -179.96132 0.00001
43 Torsion 1 2 10 11 0.07704 0.00002
44 Torsion 2 3 4 5 179.61478 -0.00001
45 Torsion 2 3 4 6 0.26178 0.00002
46 Torsion 2 10 8 6 -0.10348 0.00001
47 Torsion 2 10 8 9 -179.63271 0.00003
48 Torsion 3 2 1 12 -1.23697 -0.00002
49 Torsion 3 2 1 13 -122.13044 -0.00001
50 Torsion 3 2 1 14 119.67577 -0.00002
51 Torsion 3 2 10 8 0.09335 0.00001
52 Torsion 3 2 10 11 -179.86828 0.00002
53 Torsion 3 4 6 7 179.80421 -0.00000
54 Torsion 3 4 6 8 -0.23751 -0.00000
55 Torsion 4 3 2 10 -0.17396 -0.00002
56 Torsion 4 6 8 9 179.70036 -0.00004
57 Torsion 4 6 8 10 0.16897 -0.00001
58 Torsion 5 4 3 15 -0.47597 -0.00002
59 Torsion 5 4 6 7 0.41763 0.00003
60 Torsion 5 4 6 8 -179.62408 0.00003
61 Torsion 6 4 3 15 -179.82896 0.00001
62 Torsion 6 8 10 11 179.86018 0.00000
63 Torsion 7 6 8 9 -0.34178 -0.00004
64 Torsion 7 6 8 10 -179.87317 -0.00001
65 Torsion 9 8 10 11 0.33094 0.00003
66 Torsion 10 2 1 12 178.82116 -0.00002
67 Torsion 10 2 1 13 57.92769 -0.00002
68 Torsion 10 2 1 14 -60.26610 -0.00002
69 Torsion 10 2 3 15 179.92319 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52055E-06
Largest S eigenvalue : 8.02725E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 9984.2
Time prior to 1st pass: 9984.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949075788 -8.94D+02 4.75D-05 4.75D-05 10066.2
d= 0,ls=0.0,diis 2 -454.2949151879 -7.61D-06 5.16D-06 1.40D-06 10148.2
d= 0,ls=0.0,diis 3 -454.2949148994 2.89D-07 3.46D-06 4.94D-06 10230.1
Total DFT energy = -454.294914899384
One electron energy = -1488.521397659537
Coulomb energy = 655.097063950319
Exchange-Corr. energy = -60.487339586755
Nuclear repulsion energy = 439.616758396588
Numeric. integr. density = 65.999947994437
Total iterative time = 245.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911793D+01
MO Center= 2.9D+00, 3.0D-01, -1.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463298 7 O s
165 0.044182 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911548D+01
MO Center= -1.0D+00, -2.1D+00, 4.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463257 11 O s
262 0.047169 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439528D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457121 4 N s
97 0.058638 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438082D+01
MO Center= 9.0D-01, -8.8D-01, -6.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457104 8 N s
194 0.066733 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033510D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565323 6 C s 128 0.452880 6 C s
136 0.076047 6 C s 132 0.026754 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030185D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452866 10 C s
233 0.063029 10 C s 229 0.029124 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025849D+01
MO Center= -5.0D-01, 1.4D+00, 5.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565193 3 C s 60 0.452710 3 C s
68 0.056798 3 C s 64 0.032931 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020958D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565163 2 C s 31 0.452627 2 C s
39 0.057163 2 C s 43 -0.051845 2 C s
14 0.047225 1 C s 35 0.033904 2 C s
44 0.025210 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018605D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057042 1 C s 6 0.037572 1 C s
14 0.035317 1 C s 43 -0.035157 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091584D+00
MO Center= 1.6D+00, 9.4D-02, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.332034 7 O s 132 0.246834 6 C s
165 0.220192 7 O s 190 0.196049 8 N s
93 0.187060 4 N s 258 0.129133 11 O s
157 -0.114690 7 O s 136 0.111962 6 C s
128 -0.107371 6 C s 229 0.106007 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059684D+00
MO Center= -2.4D-01, -1.3D+00, 2.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409669 11 O s 262 0.298943 11 O s
229 0.212712 10 C s 161 -0.185095 7 O s
165 -0.146910 7 O s 254 -0.141934 11 O s
233 0.106819 10 C s 225 -0.096567 10 C s
253 -0.092161 11 O s 260 0.091832 11 O py
Vector 12 Occ=2.000000D+00 E=-9.924156D-01
MO Center= 1.0D+00, 7.3D-01, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366593 4 N s 161 -0.281006 7 O s
165 -0.195711 7 O s 64 0.162904 3 C s
97 0.149156 4 N s 89 -0.123368 4 N s
258 -0.122002 11 O s 133 -0.121314 6 C px
190 0.121496 8 N s 129 -0.097727 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403123D-01
MO Center= 7.3D-01, -3.7D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420264 8 N s 93 -0.226185 4 N s
194 0.195617 8 N s 258 -0.176254 11 O s
186 -0.143721 8 N s 97 -0.124826 4 N s
262 -0.116412 11 O s 134 -0.095311 6 C py
185 -0.094241 8 N s 230 0.086843 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306466D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335339 2 C s 64 0.227010 3 C s
6 0.195339 1 C s 14 0.139775 1 C s
93 -0.139516 4 N s 39 0.137229 2 C s
43 -0.129377 2 C s 31 -0.127753 2 C s
229 0.105410 10 C s 30 -0.086092 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276379D-01
MO Center= -1.0D+00, 6.1D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309581 1 C s 64 -0.263880 3 C s
132 0.162127 6 C s 94 0.140834 4 N px
10 0.119221 1 C s 2 -0.114252 1 C s
161 -0.101167 7 O s 68 -0.099467 3 C s
36 -0.094589 2 C px 90 0.095029 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914909D-01
MO Center= -3.3D-01, 1.5D-01, 2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209438 10 C s 6 0.202729 1 C s
35 -0.120693 2 C s 95 0.113923 4 N py
64 0.113156 3 C s 190 0.112886 8 N s
191 0.110786 8 N px 215 0.110321 9 H s
231 -0.099153 10 C py 132 -0.094346 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756941D-01
MO Center= 5.9D-01, 5.8D-04, -3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234422 6 C s 229 -0.213942 10 C s
191 0.168254 8 N px 258 0.146874 11 O s
192 0.142527 8 N py 95 -0.135045 4 N py
64 0.129178 3 C s 262 0.127088 11 O s
118 -0.122867 5 H s 187 0.111436 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842998D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218802 4 N px 35 0.198194 2 C s
65 -0.187985 3 C px 90 0.148215 4 N px
6 -0.137192 1 C s 61 -0.132183 3 C px
118 0.123789 5 H s 98 0.101325 4 N px
191 0.099668 8 N px 215 0.099152 9 H s
Vector 19 Occ=2.000000D+00 E=-5.778098D-01
MO Center= -3.3D-02, 1.4D-01, 5.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165639 6 C py 230 0.165008 10 C px
95 -0.163458 4 N py 37 0.159040 2 C py
191 -0.144150 8 N px 130 0.114198 6 C py
91 -0.112000 4 N py 226 0.112163 10 C px
64 0.110000 3 C s 33 0.109235 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337558D-01
MO Center= 4.0D-01, 3.4D-01, -2.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215535 8 N py 215 -0.176268 9 H s
66 0.149078 3 C py 188 0.147806 8 N py
313 0.136510 15 H s 214 -0.129354 9 H s
95 0.125002 4 N py 65 -0.110070 3 C px
312 0.109387 15 H s 118 0.108686 5 H s
Vector 21 Occ=2.000000D+00 E=-4.948550D-01
MO Center= 7.3D-01, 1.2D-01, -4.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198411 6 C pz 96 0.173693 4 N pz
193 0.173575 8 N pz 197 0.141942 8 N pz
100 0.140595 4 N pz 131 0.131760 6 C pz
232 0.126287 10 C pz 164 0.123755 7 O pz
92 0.114076 4 N pz 189 0.114018 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854938D-01
MO Center= -9.3D-02, 1.2D-01, 9.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179295 11 O s 262 -0.178926 11 O s
66 0.172107 3 C py 260 0.165755 11 O py
229 0.146712 10 C s 313 0.139563 15 H s
62 0.126035 3 C py 165 -0.124907 7 O s
132 0.120221 6 C s 95 -0.119041 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548200D-01
MO Center= 1.9D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299452 7 O px 165 0.291790 7 O s
161 0.227214 7 O s 158 0.215223 7 O px
133 -0.205678 6 C px 166 0.195036 7 O px
129 -0.140761 6 C px 14 0.137114 1 C s
132 -0.130604 6 C s 43 -0.116893 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414312D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243624 11 O s 260 0.233386 11 O py
231 -0.181187 10 C py 258 -0.173939 11 O s
256 0.167231 11 O py 264 0.150611 11 O py
259 0.146363 11 O px 8 0.130524 1 C py
227 -0.122992 10 C py 255 0.104181 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386205D-01
MO Center= -1.4D+00, -5.4D-02, 8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218434 1 C pz 5 0.156004 1 C pz
303 -0.150863 14 H s 293 0.148176 13 H s
13 0.137526 1 C pz 135 -0.129670 6 C pz
38 0.118226 2 C pz 164 -0.116482 7 O pz
302 -0.106591 14 H s 232 0.104460 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180054D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249247 1 C px 36 -0.239743 2 C px
3 0.171500 1 C px 32 -0.162616 2 C px
40 -0.139887 2 C px 11 0.138266 1 C px
35 0.108899 2 C s 94 -0.102326 4 N px
230 0.093305 10 C px 43 0.092484 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102408D-01
MO Center= -7.3D-01, -6.1D-01, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212216 11 O pz 232 0.200441 10 C pz
265 0.176627 11 O pz 96 -0.146875 4 N pz
257 0.144627 11 O pz 9 -0.143391 1 C pz
193 0.137971 8 N pz 228 0.134549 10 C pz
236 0.121682 10 C pz 100 -0.118612 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012054D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245171 1 C py 283 0.218112 12 H s
4 0.176265 1 C py 282 0.154728 12 H s
12 0.151308 1 C py 231 0.131357 10 C py
284 0.122035 12 H s 37 -0.107895 2 C py
293 -0.108354 13 H s 259 -0.105908 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718431D-01
MO Center= 4.5D-01, 6.7D-01, -2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209095 4 N pz 164 -0.201610 7 O pz
67 0.194470 3 C pz 100 0.180166 4 N pz
168 -0.169148 7 O pz 71 0.138717 3 C pz
92 0.137514 4 N pz 160 -0.137560 7 O pz
63 0.128993 3 C pz 135 -0.119024 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092247D-01
MO Center= 1.9D+00, -4.1D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361537 7 O py 167 0.324273 7 O py
159 0.251144 7 O py 151 0.150363 6 C dxy
259 -0.129721 11 O px 190 0.129037 8 N s
263 -0.115681 11 O px 260 0.104786 11 O py
255 -0.090549 11 O px 264 0.089466 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009339D-01
MO Center= 7.9D-01, -9.2D-01, -6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304408 8 N pz 197 0.281043 8 N pz
261 -0.239127 11 O pz 164 -0.215646 7 O pz
265 -0.209381 11 O pz 189 0.200987 8 N pz
168 -0.187633 7 O pz 257 -0.163323 11 O pz
160 -0.147489 7 O pz 201 0.075330 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.808914D-01
MO Center= -2.1D-01, -1.4D+00, 2.6D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327427 11 O px 263 0.305845 11 O px
255 0.228099 11 O px 163 0.182429 7 O py
167 0.171092 7 O py 260 -0.154392 11 O py
264 -0.143472 11 O py 191 0.127831 8 N px
159 0.126225 7 O py 256 -0.106785 11 O py
Vector 33 Occ=2.000000D+00 E=-2.559132D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243327 2 C pz 100 -0.228013 4 N pz
96 -0.226864 4 N pz 42 0.208194 2 C pz
71 0.163624 3 C pz 34 0.160392 2 C pz
67 0.160478 3 C pz 164 0.159568 7 O pz
92 -0.150682 4 N pz 168 0.146811 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.695653D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583585 2 C pz 75 -0.549655 3 C pz
71 -0.408248 3 C pz 236 0.281307 10 C pz
67 -0.264533 3 C pz 42 0.243584 2 C pz
104 0.222973 4 N pz 232 0.208193 10 C pz
17 -0.193995 1 C pz 265 -0.186655 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.469768D-02
MO Center= -9.4D-03, 2.9D+00, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.427699 1 C s 315 -2.393578 15 H s
237 1.647937 10 C s 74 1.519444 3 C py
43 -1.396108 2 C s 120 -1.056533 5 H s
44 0.987155 2 C px 72 0.612464 3 C s
239 0.605040 10 C py 73 -0.549424 3 C px
Vector 36 Occ=0.000000D+00 E=-5.690349D-03
MO Center= 8.9D-01, 2.0D-02, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626770 2 C pz 139 0.534843 6 C pz
135 0.333589 6 C pz 75 -0.325966 3 C pz
240 -0.318840 10 C pz 236 -0.303426 10 C pz
168 -0.251171 7 O pz 131 0.220145 6 C pz
172 -0.214409 7 O pz 42 0.210317 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.204999D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.720454 1 C s 43 -4.963121 2 C s
237 2.686044 10 C s 285 -1.595180 12 H s
305 -1.224462 14 H s 295 -1.213234 13 H s
120 1.162093 5 H s 72 -1.046745 3 C s
239 0.901514 10 C py 44 0.836284 2 C px
Vector 38 Occ=0.000000D+00 E= 4.484845D-03
MO Center= 5.9D-01, -7.3D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.846761 2 C s 217 -1.644722 9 H s
315 1.638357 15 H s 101 1.479007 4 N s
14 -1.357022 1 C s 140 -1.356894 6 C s
44 -1.334567 2 C px 237 -1.107511 10 C s
285 1.098008 12 H s 238 0.848816 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562036D-02
MO Center= -3.1D-01, 3.3D-01, -3.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.817421 1 C s 43 -3.693906 2 C s
315 3.258238 15 H s 217 1.984272 9 H s
120 -1.891799 5 H s 72 -1.688833 3 C s
74 -1.612810 3 C py 305 -1.585676 14 H s
295 -1.401827 13 H s 198 1.193217 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830392D-02
MO Center= -1.6D+00, 2.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.973764 13 H s 305 -1.923542 14 H s
75 1.128929 3 C pz 46 -0.984248 2 C pz
240 0.549486 10 C pz 143 0.545157 6 C pz
104 -0.428724 4 N pz 43 0.357956 2 C s
201 -0.334714 8 N pz 17 -0.309527 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.742239D-02
MO Center= -1.2D+00, 7.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.078929 1 C s 43 -10.029317 2 C s
237 4.989838 10 C s 44 3.238812 2 C px
315 3.134887 15 H s 285 -3.098763 12 H s
15 2.494352 1 C px 45 2.230875 2 C py
72 -2.058301 3 C s 101 -2.061852 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655484D-02
MO Center= -7.3D-01, 3.6D-01, 8.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.366118 1 C s 285 4.083373 12 H s
43 -3.897081 2 C s 237 3.141675 10 C s
315 -2.436545 15 H s 44 2.312310 2 C px
198 -1.851413 8 N s 15 1.774197 1 C px
295 -1.622941 13 H s 305 -1.481808 14 H s
Vector 43 Occ=0.000000D+00 E= 5.321363D-02
MO Center= -1.2D+00, 1.8D-01, 4.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.194529 14 H s 295 3.160584 13 H s
46 1.739529 2 C pz 17 -1.727815 1 C pz
75 -1.307385 3 C pz 240 -1.000434 10 C pz
143 -0.979470 6 C pz 201 0.580946 8 N pz
104 0.401377 4 N pz 71 0.170232 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.810283D-02
MO Center= -4.5D-01, 2.9D-01, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.537788 1 C pz 295 -1.327898 13 H s
75 1.279340 3 C pz 305 1.110938 14 H s
143 -0.952287 6 C pz 240 -0.832484 10 C pz
46 -0.820561 2 C pz 315 -0.457865 15 H s
294 -0.365395 13 H s 304 0.335243 14 H s
Vector 45 Occ=0.000000D+00 E= 7.218069D-02
MO Center= 5.1D-01, 2.9D-01, -2.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.761413 15 H s 43 5.368782 2 C s
285 4.137802 12 H s 72 3.151876 3 C s
74 3.113135 3 C py 101 -2.797932 4 N s
141 -2.749206 6 C px 14 -2.392284 1 C s
44 -1.641793 2 C px 198 -1.550907 8 N s
Vector 46 Occ=0.000000D+00 E= 7.380870D-02
MO Center= -6.2D-01, 7.7D-01, 4.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.071342 2 C s 14 -18.218206 1 C s
237 -8.582568 10 C s 44 -8.386480 2 C px
72 6.028137 3 C s 15 -4.899956 1 C px
73 3.170530 3 C px 45 -3.066613 2 C py
101 -3.079005 4 N s 140 2.893706 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233602D-02
MO Center= -1.1D+00, 9.4D-01, 8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.708684 1 C s 43 -15.577002 2 C s
237 8.934018 10 C s 44 7.710742 2 C px
315 -7.635482 15 H s 74 7.170720 3 C py
15 5.503446 1 C px 239 5.220597 10 C py
140 -5.084702 6 C s 45 2.139374 2 C py
Vector 48 Occ=0.000000D+00 E= 9.323195D-02
MO Center= -5.8D-01, 1.8D+00, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.937441 6 C s 315 -4.876951 15 H s
74 4.506787 3 C py 73 -3.026095 3 C px
120 -2.790594 5 H s 101 -2.389808 4 N s
72 2.255726 3 C s 238 -1.927722 10 C px
237 1.852232 10 C s 44 1.680595 2 C px
Vector 49 Occ=0.000000D+00 E= 9.830922D-02
MO Center= -7.8D-01, 2.8D-01, 3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.929366 1 C pz 46 -1.081699 2 C pz
294 -1.020969 13 H s 304 0.990719 14 H s
295 -0.940329 13 H s 305 0.786537 14 H s
236 -0.446234 10 C pz 139 -0.408554 6 C pz
13 0.382303 1 C pz 201 0.382711 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085284D-01
MO Center= 7.2D-02, -4.2D-01, -2.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.848953 8 N s 73 7.001012 3 C px
101 -7.024034 4 N s 43 5.537854 2 C s
14 -5.238900 1 C s 140 -5.228398 6 C s
237 -4.988691 10 C s 120 -4.131792 5 H s
45 4.079608 2 C py 217 3.177116 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127180D-01
MO Center= 7.5D-02, -5.2D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.878850 14 H s 295 -2.697477 13 H s
240 2.669713 10 C pz 143 -1.677382 6 C pz
17 1.659950 1 C pz 46 -1.540808 2 C pz
75 0.892176 3 C pz 14 -0.572482 1 C s
269 -0.450191 11 O pz 43 0.435564 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141691D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.059785 1 C s 43 -9.381351 2 C s
238 -6.301966 10 C px 285 -4.031721 12 H s
237 3.902005 10 C s 217 3.746000 9 H s
198 3.662472 8 N s 45 3.513855 2 C py
295 -2.633507 13 H s 305 -2.504629 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198493D-01
MO Center= 2.8D-01, 3.4D-01, 2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.176667 1 C s 140 -7.470536 6 C s
73 6.133905 3 C px 237 4.635903 10 C s
141 4.296642 6 C px 142 -4.242239 6 C py
74 3.411695 3 C py 72 2.845601 3 C s
315 -2.681135 15 H s 266 -2.166022 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223356D-01
MO Center= -1.1D+00, 5.8D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.575366 1 C pz 295 -4.236360 13 H s
305 4.172375 14 H s 46 -1.450049 2 C pz
43 -1.231346 2 C s 143 1.167984 6 C pz
75 -0.907420 3 C pz 304 0.843569 14 H s
294 -0.831084 13 H s 140 0.663482 6 C s
Vector 55 Occ=0.000000D+00 E= 1.266756D-01
MO Center= -3.3D-01, -4.0D-01, 4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.489139 2 C s 14 -13.803449 1 C s
238 9.514926 10 C px 45 -9.224904 2 C py
44 -7.660941 2 C px 142 5.403997 6 C py
72 4.615315 3 C s 15 -4.331969 1 C px
285 -3.828103 12 H s 237 -3.254543 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334957D-01
MO Center= 1.6D-01, -2.1D-01, -2.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.373404 1 C s 140 -7.640336 6 C s
315 4.398833 15 H s 141 4.351669 6 C px
73 4.329856 3 C px 237 4.105476 10 C s
120 -3.539318 5 H s 238 3.374852 10 C px
16 -3.209939 1 C py 305 -2.993449 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417841D-01
MO Center= 8.5D-02, 8.8D-01, 1.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.889938 2 C s 14 -11.124975 1 C s
315 -8.832269 15 H s 72 8.688417 3 C s
74 5.493848 3 C py 103 -5.353708 4 N py
217 -4.143753 9 H s 68 -3.923921 3 C s
142 -3.663484 6 C py 285 3.447506 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442142D-01
MO Center= -9.9D-01, -4.7D-02, 6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.750839 2 C pz 240 -3.564360 10 C pz
75 -3.225857 3 C pz 17 -2.490227 1 C pz
143 0.719784 6 C pz 44 0.616508 2 C px
42 -0.449715 2 C pz 295 0.387369 13 H s
305 -0.344683 14 H s 269 0.285151 11 O pz
Vector 59 Occ=0.000000D+00 E= 1.532990D-01
MO Center= -1.4D+00, 4.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.450387 2 C s 14 11.744555 1 C s
140 7.792602 6 C s 285 -6.688339 12 H s
16 4.797379 1 C py 73 4.638438 3 C px
72 -4.439245 3 C s 315 3.907407 15 H s
101 -3.097888 4 N s 237 2.865777 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616736D-01
MO Center= -9.2D-01, 7.9D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.986731 12 H s 43 6.903521 2 C s
315 6.590585 15 H s 74 -6.443452 3 C py
14 -5.688930 1 C s 140 -5.487104 6 C s
15 -4.883380 1 C px 142 -4.093251 6 C py
101 3.851611 4 N s 102 3.587022 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728700D-01
MO Center= -6.7D-01, -2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.897613 2 C s 14 -21.285531 1 C s
44 -11.429964 2 C px 237 -10.397951 10 C s
239 -6.742576 10 C py 15 -5.871459 1 C px
140 5.617694 6 C s 72 5.485604 3 C s
142 -5.425753 6 C py 74 -4.111303 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738262D-01
MO Center= -1.5D+00, 1.2D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.351798 14 H s 295 5.061348 13 H s
43 4.521511 2 C s 17 -4.121709 1 C pz
14 -3.689130 1 C s 44 -2.234927 2 C px
104 -2.024456 4 N pz 46 1.982136 2 C pz
237 -1.918512 10 C s 240 -1.884357 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810347D-01
MO Center= -5.0D-01, -1.3D-01, -8.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.331147 1 C s 43 -11.351332 2 C s
238 8.729778 10 C px 45 7.236366 2 C py
198 -6.962008 8 N s 15 6.289452 1 C px
16 -5.875517 1 C py 237 5.206369 10 C s
285 5.117815 12 H s 142 -3.684363 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963399D-01
MO Center= -5.1D-01, 4.0D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.663603 2 C s 14 39.105555 1 C s
44 21.659094 2 C px 237 20.231174 10 C s
15 8.765995 1 C px 45 7.113077 2 C py
238 -6.678278 10 C px 72 -6.561802 3 C s
239 6.443723 10 C py 101 -4.984110 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979909D-01
MO Center= 4.7D-01, 4.5D-01, -3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.552705 4 N s 140 -7.378850 6 C s
198 6.921811 8 N s 14 -6.215066 1 C s
136 -5.211817 6 C s 43 5.048848 2 C s
73 -4.727622 3 C px 74 4.446638 3 C py
315 -4.157382 15 H s 39 3.151651 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999430D-01
MO Center= -1.2D+00, 9.1D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.554891 1 C s 43 -4.571298 2 C s
44 2.492218 2 C px 237 2.418881 10 C s
294 -2.299788 13 H s 304 2.201213 14 H s
75 -2.024593 3 C pz 240 1.783882 10 C pz
104 1.637330 4 N pz 201 -1.571123 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055550D-01
MO Center= -1.4D+00, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.297034 1 C s 43 -67.258664 2 C s
237 31.655694 10 C s 44 29.046870 2 C px
15 14.771023 1 C px 72 -14.236318 3 C s
45 13.257737 2 C py 140 -11.554053 6 C s
239 5.294523 10 C py 199 5.138893 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117754D-01
MO Center= -1.7D-02, 2.7D-01, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.965078 6 C s 14 15.081356 1 C s
238 11.413435 10 C px 73 9.868887 3 C px
237 7.368477 10 C s 72 6.666866 3 C s
15 6.173443 1 C px 198 -6.087243 8 N s
74 5.944504 3 C py 102 5.656280 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126871D-01
MO Center= 8.7D-01, -1.3D-01, -6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.051782 8 N pz 46 2.615161 2 C pz
104 2.386499 4 N pz 240 -2.395039 10 C pz
143 -2.065065 6 C pz 75 -1.852768 3 C pz
295 1.550601 13 H s 14 -1.524937 1 C s
305 -1.411288 14 H s 17 -0.939906 1 C pz
Vector 70 Occ=0.000000D+00 E= 2.345315D-01
MO Center= 3.2D-02, 7.7D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.814638 1 C s 43 -20.364432 2 C s
140 -17.194975 6 C s 73 8.507937 3 C px
44 6.754314 2 C px 45 6.746560 2 C py
15 6.612124 1 C px 72 -6.221279 3 C s
198 6.100450 8 N s 315 5.936242 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409054D-01
MO Center= 1.0D-01, 9.9D-02, 4.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.064841 4 N s 74 5.855195 3 C py
315 -5.284184 15 H s 14 -5.094964 1 C s
73 -4.894026 3 C px 136 -3.985070 6 C s
45 -3.628103 2 C py 238 -2.390146 10 C px
198 2.180227 8 N s 233 -1.823412 10 C s
Vector 72 Occ=0.000000D+00 E= 2.438002D-01
MO Center= -4.9D-01, -1.3D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.628202 1 C s 43 -21.489193 2 C s
73 8.436808 3 C px 44 7.731569 2 C px
45 7.637584 2 C py 237 7.320823 10 C s
140 -6.572032 6 C s 200 -6.436206 8 N py
15 6.352981 1 C px 238 -5.975107 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610189D-01
MO Center= -7.7D-02, 3.7D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.933083 2 C s 14 -12.503313 1 C s
140 -8.706288 6 C s 238 6.763177 10 C px
198 -5.849837 8 N s 237 -5.668536 10 C s
74 -5.370581 3 C py 44 -4.596515 2 C px
285 4.282049 12 H s 72 3.843028 3 C s
Vector 74 Occ=0.000000D+00 E= 2.631030D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.264203 2 C pz 240 -2.003326 10 C pz
172 1.891167 7 O pz 143 -1.837838 6 C pz
17 -1.538494 1 C pz 295 1.277512 13 H s
269 1.238894 11 O pz 305 -1.218429 14 H s
201 1.049617 8 N pz 74 -0.523393 3 C py
Vector 75 Occ=0.000000D+00 E= 2.714991D-01
MO Center= 6.8D-01, -2.4D-01, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.675114 2 C s 14 -15.157285 1 C s
44 -12.198323 2 C px 198 9.820989 8 N s
237 -9.468891 10 C s 238 6.928097 10 C px
45 -6.441491 2 C py 101 -6.339700 4 N s
140 -5.609801 6 C s 73 5.112157 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865779D-01
MO Center= 8.6D-01, 7.0D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.234124 4 N s 198 -10.022010 8 N s
238 6.936029 10 C px 74 -6.191114 3 C py
72 -6.061668 3 C s 73 -5.345252 3 C px
315 5.209431 15 H s 43 -4.408418 2 C s
102 -3.629347 4 N px 103 3.635249 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982473D-01
MO Center= 5.0D-01, 8.5D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.951650 8 N s 74 -13.312952 3 C py
315 11.140589 15 H s 14 -9.611643 1 C s
103 8.756829 4 N py 237 -7.837996 10 C s
238 -6.006844 10 C px 45 4.800718 2 C py
119 -4.521645 5 H s 142 4.349245 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031535D-01
MO Center= -4.5D-01, -8.0D-01, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.360803 1 C s 238 8.956436 10 C px
198 -6.662636 8 N s 74 5.813605 3 C py
216 5.358180 9 H s 200 4.906228 8 N py
237 4.701483 10 C s 15 4.661432 1 C px
199 -4.447693 8 N px 239 4.441547 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043268D-01
MO Center= -2.1D-01, -1.3D+00, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.985350 3 C px 140 -9.887651 6 C s
14 9.360226 1 C s 101 -8.397328 4 N s
45 7.995851 2 C py 233 -6.097655 10 C s
239 -6.104809 10 C py 136 -5.724054 6 C s
200 5.473602 8 N py 141 5.318419 6 C px
Vector 80 Occ=0.000000D+00 E= 3.177861D-01
MO Center= 1.0D-01, -8.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.165256 2 C px 43 -4.853396 2 C s
101 -4.407638 4 N s 240 -4.194764 10 C pz
140 -3.846224 6 C s 14 3.662832 1 C s
10 -3.288539 1 C s 103 -2.962258 4 N py
119 2.723659 5 H s 15 2.707051 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187134D-01
MO Center= -2.0D-01, -9.6D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.909840 2 C px 43 -8.270448 2 C s
101 -6.683899 4 N s 140 -5.650264 6 C s
14 5.421099 1 C s 10 -5.172594 1 C s
103 -4.893552 4 N py 119 4.526164 5 H s
15 4.141810 1 C px 237 3.721540 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283966D-01
MO Center= 1.4D-01, 1.4D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.385481 1 C s 43 -16.802054 2 C s
237 9.336243 10 C s 142 7.847458 6 C py
199 6.507660 8 N px 72 -5.545809 3 C s
102 -5.239481 4 N px 39 -4.352113 2 C s
10 3.875288 1 C s 103 -3.849529 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412400D-01
MO Center= 1.2D+00, -8.8D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.525447 1 C s 140 -25.901701 6 C s
43 -22.485202 2 C s 44 19.547536 2 C px
237 18.437693 10 C s 141 11.131446 6 C px
15 6.630351 1 C px 45 5.579507 2 C py
39 -4.451945 2 C s 238 4.223654 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575111D-01
MO Center= 3.3D-01, -9.4D-02, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.868822 2 C s 14 -15.113299 1 C s
238 12.169100 10 C px 72 7.977731 3 C s
140 -6.663082 6 C s 102 5.807586 4 N px
44 -5.733723 2 C px 200 5.417642 8 N py
169 -5.337371 7 O s 74 5.229717 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645155D-01
MO Center= -5.0D-01, -4.7D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.900136 11 O s 74 7.747202 3 C py
200 -7.150637 8 N py 14 6.820697 1 C s
198 5.638253 8 N s 103 -5.545741 4 N py
45 -5.484086 2 C py 216 -5.370138 9 H s
237 5.013493 10 C s 142 4.922986 6 C py
Vector 86 Occ=0.000000D+00 E= 3.702277D-01
MO Center= 1.5D-01, -3.0D-01, -7.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.376703 2 C s 14 -14.889923 1 C s
103 -9.740143 4 N py 44 -9.355180 2 C px
200 -8.318256 8 N py 237 -7.855834 10 C s
45 -6.541527 2 C py 238 6.201698 10 C px
72 5.755167 3 C s 198 -5.350480 8 N s
Vector 87 Occ=0.000000D+00 E= 3.958986D-01
MO Center= 2.5D-01, -2.4D-01, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.184631 2 C s 74 -6.929628 3 C py
169 -5.993213 7 O s 73 5.657579 3 C px
315 5.544163 15 H s 44 -5.374629 2 C px
239 -5.055226 10 C py 266 -4.643901 11 O s
198 3.870005 8 N s 39 -3.701305 2 C s
Vector 88 Occ=0.000000D+00 E= 4.206357D-01
MO Center= 2.7D-01, -4.2D-01, 3.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.199530 2 C s 14 36.815560 1 C s
44 17.490295 2 C px 237 16.586699 10 C s
169 10.602106 7 O s 72 -9.576338 3 C s
15 8.053873 1 C px 140 -7.828273 6 C s
45 6.661069 2 C py 266 -5.891291 11 O s
Vector 89 Occ=0.000000D+00 E= 4.238001D-01
MO Center= -2.0D+00, 5.0D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.654730 2 C s 14 -5.095393 1 C s
17 -3.133252 1 C pz 44 -2.496126 2 C px
237 -2.307911 10 C s 305 -2.083259 14 H s
295 1.991456 13 H s 294 1.886117 13 H s
304 -1.876856 14 H s 72 1.503406 3 C s
Vector 90 Occ=0.000000D+00 E= 4.477926D-01
MO Center= -7.2D-01, 4.4D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.054782 2 C s 14 -9.420895 1 C s
68 -8.776042 3 C s 233 8.813079 10 C s
72 6.627287 3 C s 101 6.453051 4 N s
198 -5.598213 8 N s 39 5.392390 2 C s
44 -5.237177 2 C px 103 -4.854743 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539621D-01
MO Center= -1.1D+00, -2.0D-01, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.339211 1 C s 43 -47.291222 2 C s
237 23.388831 10 C s 44 20.400093 2 C px
140 -11.924002 6 C s 15 11.346110 1 C px
45 10.841228 2 C py 39 9.401597 2 C s
72 -7.892219 3 C s 68 -7.184721 3 C s
Vector 92 Occ=0.000000D+00 E= 4.618515D-01
MO Center= 6.3D-01, 2.2D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.315977 3 C s 199 7.665608 8 N px
233 7.249497 10 C s 10 -5.516289 1 C s
102 4.419752 4 N px 73 4.249347 3 C px
119 -3.932707 5 H s 266 3.920194 11 O s
40 -3.730964 2 C px 216 -3.556632 9 H s
Vector 93 Occ=0.000000D+00 E= 4.710933D-01
MO Center= -1.1D+00, 4.3D-01, 6.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.943290 1 C pz 295 -1.454108 13 H s
305 1.318935 14 H s 294 -0.978908 13 H s
304 0.905745 14 H s 68 -0.861180 3 C s
75 -0.780632 3 C pz 13 -0.690536 1 C pz
293 0.609732 13 H s 152 0.565051 6 C dxz
Vector 94 Occ=0.000000D+00 E= 4.877698D-01
MO Center= -2.0D+00, 8.6D-03, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.035995 1 C s 43 -12.409697 2 C s
136 -6.774711 6 C s 238 -6.786636 10 C px
266 -5.787417 11 O s 237 5.267831 10 C s
233 4.923978 10 C s 16 4.649364 1 C py
44 4.505628 2 C px 285 -4.377475 12 H s
Vector 95 Occ=0.000000D+00 E= 5.079344D-01
MO Center= -6.5D-01, 2.5D-01, 8.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.751591 2 C s 39 6.251294 2 C s
102 3.915389 4 N px 140 -3.899454 6 C s
238 3.870055 10 C px 73 3.742704 3 C px
69 3.575193 3 C px 101 -3.226795 4 N s
44 -3.198021 2 C px 41 2.989381 2 C py
Vector 96 Occ=0.000000D+00 E= 5.183301D-01
MO Center= -1.7D+00, 8.2D-02, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.310811 2 C pz 17 -2.370207 1 C pz
13 2.303494 1 C pz 305 -2.104478 14 H s
295 2.052226 13 H s 240 -1.647701 10 C pz
304 1.627492 14 H s 294 -1.341104 13 H s
75 -0.864701 3 C pz 42 -0.859518 2 C pz
Vector 97 Occ=0.000000D+00 E= 5.237677D-01
MO Center= -9.5D-01, 1.2D+00, 3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.771744 3 C pz 304 1.433064 14 H s
294 -1.325115 13 H s 43 1.275382 2 C s
75 -1.130920 3 C pz 14 -1.109230 1 C s
13 0.870566 1 C pz 67 -0.739501 3 C pz
143 0.740418 6 C pz 17 0.601658 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.301702D-01
MO Center= -4.7D-01, 1.1D-01, 2.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.070090 2 C s 14 -18.601929 1 C s
44 -11.709582 2 C px 136 -10.036469 6 C s
237 -9.024570 10 C s 45 -6.753068 2 C py
140 -6.534246 6 C s 200 6.555953 8 N py
101 6.446396 4 N s 198 6.463119 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362200D-01
MO Center= -5.4D-01, 8.8D-01, 6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.409340 10 C s 73 -9.084336 3 C px
101 8.550705 4 N s 140 7.864817 6 C s
68 -7.469410 3 C s 198 -7.312946 8 N s
136 6.209279 6 C s 314 -4.921514 15 H s
45 -4.740187 2 C py 103 4.652482 4 N py
Vector 100 Occ=0.000000D+00 E= 5.574016D-01
MO Center= -2.2D+00, 7.8D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.337958 2 C s 10 -19.191799 1 C s
14 -18.965091 1 C s 237 -10.069652 10 C s
44 -8.130006 2 C px 101 -6.116074 4 N s
72 6.044925 3 C s 6 5.983145 1 C s
68 5.051007 3 C s 239 -4.835469 10 C py
Vector 101 Occ=0.000000D+00 E= 5.660071D-01
MO Center= -2.2D-01, -1.2D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.061958 2 C s 14 -11.704846 1 C s
101 -10.054451 4 N s 44 -9.451663 2 C px
198 -8.673470 8 N s 238 7.810008 10 C px
68 6.373495 3 C s 72 6.290846 3 C s
233 5.849486 10 C s 200 5.602607 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734570D-01
MO Center= -7.9D-01, -3.8D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.087438 1 C pz 295 2.034110 13 H s
305 -1.938166 14 H s 304 1.437962 14 H s
236 1.368761 10 C pz 294 -1.228029 13 H s
46 -1.130483 2 C pz 139 -1.066631 6 C pz
17 -0.796580 1 C pz 28 -0.739539 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.838968D-01
MO Center= -4.8D-01, -6.3D-02, 2.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.455060 1 C pz 46 -1.621134 2 C pz
139 1.573234 6 C pz 304 1.489803 14 H s
294 -1.427281 13 H s 305 -1.308121 14 H s
295 1.265448 13 H s 75 0.942715 3 C pz
240 0.933824 10 C pz 303 0.877554 14 H s
Vector 104 Occ=0.000000D+00 E= 5.916729D-01
MO Center= -1.3D+00, -1.3D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.207149 10 C s 198 -7.997487 8 N s
39 -6.912925 2 C s 12 3.343280 1 C py
136 3.225845 6 C s 238 2.946606 10 C px
229 -2.835919 10 C s 194 -2.648927 8 N s
140 2.244445 6 C s 284 -2.118714 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002521D-01
MO Center= -7.8D-01, 1.7D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.105182 3 C s 74 10.611386 3 C py
101 -8.420372 4 N s 14 7.729738 1 C s
237 7.756761 10 C s 43 -7.222179 2 C s
140 7.257635 6 C s 314 -6.891682 15 H s
315 -6.385326 15 H s 136 5.540505 6 C s
Vector 106 Occ=0.000000D+00 E= 6.113926D-01
MO Center= 1.9D-01, 2.1D-01, -8.4D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.498646 10 C pz 139 1.211066 6 C pz
42 -0.783182 2 C pz 14 0.718062 1 C s
43 -0.669107 2 C s 104 -0.658017 4 N pz
154 0.656904 6 C dyz 136 0.613148 6 C s
201 -0.527894 8 N pz 84 -0.515549 3 C dxz
Vector 107 Occ=0.000000D+00 E= 6.141446D-01
MO Center= -4.9D-01, 1.1D-01, 3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.751118 6 C s 14 15.491539 1 C s
43 -15.489811 2 C s 39 -9.672905 2 C s
198 -8.177231 8 N s 237 7.875664 10 C s
10 7.218835 1 C s 45 6.296676 2 C py
101 -5.748865 4 N s 44 5.333414 2 C px
Vector 108 Occ=0.000000D+00 E= 6.236881D-01
MO Center= -8.1D-01, 3.3D-01, 4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.047021 2 C pz 42 1.861007 2 C pz
236 -1.194179 10 C pz 17 0.916590 1 C pz
240 0.806531 10 C pz 13 -0.793200 1 C pz
75 0.792896 3 C pz 43 0.773244 2 C s
14 -0.602640 1 C s 249 0.602911 10 C dxz
Vector 109 Occ=0.000000D+00 E= 6.323605D-01
MO Center= 8.4D-01, 4.8D-01, -2.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.576274 2 C s 14 -13.929592 1 C s
199 -8.463220 8 N px 136 -8.357306 6 C s
102 7.733299 4 N px 237 -7.355442 10 C s
142 -7.241939 6 C py 44 -7.138156 2 C px
72 6.934433 3 C s 198 -5.879613 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414649D-01
MO Center= 7.4D-01, 2.6D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.450101 6 C s 39 9.952075 2 C s
10 -9.835105 1 C s 14 -8.258148 1 C s
140 7.690432 6 C s 169 -5.749015 7 O s
132 -5.620921 6 C s 238 -4.102351 10 C px
200 -3.549760 8 N py 304 3.405638 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568443D-01
MO Center= 1.6D-01, 1.1D-01, -1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.254524 10 C s 43 12.675301 2 C s
68 9.022931 3 C s 101 -7.966879 4 N s
238 7.032234 10 C px 72 5.005409 3 C s
198 -4.508585 8 N s 229 -4.425444 10 C s
44 -4.391587 2 C px 199 4.139723 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692581D-01
MO Center= -5.9D-01, -2.7D-01, 4.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.384990 2 C s 10 9.322758 1 C s
266 -6.358939 11 O s 74 5.800034 3 C py
233 5.757577 10 C s 40 4.739455 2 C px
45 -3.989858 2 C py 68 3.933155 3 C s
234 -3.763612 10 C px 314 -3.643131 15 H s
Vector 113 Occ=0.000000D+00 E= 6.842236D-01
MO Center= -5.1D-01, -1.1D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.483857 10 C s 39 11.011143 2 C s
14 -7.019407 1 C s 200 6.683134 8 N py
44 6.542493 2 C px 103 6.245465 4 N py
119 -5.709454 5 H s 140 -5.083290 6 C s
40 4.873572 2 C px 216 4.877290 9 H s
Vector 114 Occ=0.000000D+00 E= 6.913863D-01
MO Center= 4.1D-01, 9.0D-01, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.554806 2 C pz 13 -1.310683 1 C pz
39 -1.313701 2 C s 233 1.211594 10 C s
304 -1.077770 14 H s 104 -1.046472 4 N pz
75 0.903355 3 C pz 44 -0.833554 2 C px
126 0.752035 5 H pz 68 0.723554 3 C s
Vector 115 Occ=0.000000D+00 E= 6.962867D-01
MO Center= -4.1D-01, 2.8D-01, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.385599 8 N py 216 7.844239 9 H s
68 7.294545 3 C s 238 6.708156 10 C px
103 6.619767 4 N py 119 -6.202449 5 H s
10 -5.703987 1 C s 44 -5.563503 2 C px
101 5.590836 4 N s 233 -5.189772 10 C s
Vector 116 Occ=0.000000D+00 E= 7.109270D-01
MO Center= 3.1D-01, -6.1D-01, -4.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.836061 2 C pz 201 1.718038 8 N pz
240 -1.549983 10 C pz 198 -1.272704 8 N s
139 -1.038728 6 C pz 17 -0.975436 1 C pz
13 0.956793 1 C pz 295 0.850929 13 H s
68 0.820584 3 C s 39 -0.802145 2 C s
Vector 117 Occ=0.000000D+00 E= 7.122213D-01
MO Center= 3.4D-01, -1.1D-01, -6.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.730048 8 N s 39 7.821628 2 C s
140 -6.465408 6 C s 68 -5.596296 3 C s
41 5.409603 2 C py 101 -5.435331 4 N s
97 -4.714374 4 N s 70 4.659354 3 C py
10 -3.936654 1 C s 138 3.810391 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351227D-01
MO Center= 7.7D-01, 2.7D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.712015 1 C s 43 -18.311072 2 C s
140 -13.663514 6 C s 237 12.868139 10 C s
44 11.243926 2 C px 198 -6.687172 8 N s
101 6.378699 4 N s 233 6.356255 10 C s
15 5.366221 1 C px 68 5.336912 3 C s
Vector 119 Occ=0.000000D+00 E= 7.512195D-01
MO Center= 8.4D-02, -6.3D-02, -7.9D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.080834 2 C s 68 -12.744847 3 C s
43 12.292798 2 C s 198 -7.478958 8 N s
40 7.396829 2 C px 103 -7.382998 4 N py
97 6.888129 4 N s 235 -6.708184 10 C py
72 5.888561 3 C s 74 5.760482 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710342D-01
MO Center= 3.8D-01, 8.4D-03, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.229180 2 C pz 201 1.143492 8 N pz
240 -1.080069 10 C pz 17 -1.066219 1 C pz
154 0.971663 6 C dyz 236 -0.806003 10 C pz
295 0.790600 13 H s 305 -0.788815 14 H s
251 0.672800 10 C dyz 71 -0.656406 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.778020D-01
MO Center= 3.4D-01, 1.2D+00, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.092977 4 N pz 100 -1.158210 4 N pz
42 1.101781 2 C pz 75 -1.068338 3 C pz
71 -1.026812 3 C pz 143 -0.898441 6 C pz
236 -0.754606 10 C pz 13 -0.739419 1 C pz
201 0.734946 8 N pz 96 0.680079 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918751D-01
MO Center= 4.6D-01, 6.4D-01, -1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.424319 8 N s 101 14.256644 4 N s
68 -9.867696 3 C s 103 -8.782016 4 N py
97 -8.134828 4 N s 233 5.935677 10 C s
45 -5.841901 2 C py 199 5.411921 8 N px
119 5.359186 5 H s 70 5.232177 3 C py
Vector 123 Occ=0.000000D+00 E= 8.106069D-01
MO Center= 1.3D-01, -3.1D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.024881 1 C s 43 -5.294447 2 C s
10 -3.110472 1 C s 39 2.746116 2 C s
44 2.730961 2 C px 101 -2.658036 4 N s
237 2.535040 10 C s 97 1.993779 4 N s
233 -1.901257 10 C s 40 -1.842861 2 C px
Vector 124 Occ=0.000000D+00 E= 8.121217D-01
MO Center= -2.0D-01, 4.5D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.880301 1 C s 43 -15.837822 2 C s
39 9.568473 2 C s 10 -9.373345 1 C s
44 8.157943 2 C px 237 8.044886 10 C s
101 -7.547167 4 N s 97 6.131421 4 N s
233 -5.950299 10 C s 136 -5.471829 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336560D-01
MO Center= -1.6D+00, 2.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.772578 2 C pz 84 0.741715 3 C dxz
249 0.743791 10 C dxz 233 -0.732103 10 C s
86 0.612543 3 C dyz 152 0.566597 6 C dxz
101 -0.559348 4 N s 310 -0.520702 14 H py
198 0.506018 8 N s 97 0.501044 4 N s
Vector 126 Occ=0.000000D+00 E= 8.406882D-01
MO Center= -2.4D-01, 1.2D-01, 1.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.364909 2 C s 233 -10.798345 10 C s
140 -6.283006 6 C s 14 6.250167 1 C s
10 -4.901167 1 C s 97 4.632865 4 N s
73 4.285794 3 C px 41 -3.865951 2 C py
169 -3.818780 7 O s 200 3.815009 8 N py
Vector 127 Occ=0.000000D+00 E= 8.585397D-01
MO Center= -2.8D-01, 6.0D-01, 1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.843384 1 C s 69 -6.952645 3 C px
39 -6.517182 2 C s 138 5.985513 6 C py
234 5.539823 10 C px 198 5.474609 8 N s
41 -5.019187 2 C py 98 -4.543248 4 N px
40 4.167023 2 C px 43 4.048496 2 C s
Vector 128 Occ=0.000000D+00 E= 8.930943D-01
MO Center= -6.9D-01, 2.5D-01, 1.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.913674 6 C dxz 194 -0.913362 8 N s
100 0.878501 4 N pz 10 0.762699 1 C s
249 -0.643303 10 C dxz 104 -0.638497 4 N pz
84 -0.612200 3 C dxz 14 -0.599902 1 C s
291 -0.533286 12 H pz 266 0.396897 11 O s
Vector 129 Occ=0.000000D+00 E= 9.024721D-01
MO Center= 1.0D-01, -1.1D-01, 9.0D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.842605 8 N s 10 8.535462 1 C s
97 7.835638 4 N s 266 6.009257 11 O s
262 5.598475 11 O s 235 5.546478 10 C py
233 -4.975374 10 C s 39 -4.573014 2 C s
138 -4.432992 6 C py 234 4.206313 10 C px
Vector 130 Occ=0.000000D+00 E= 9.174783D-01
MO Center= -4.0D-01, -9.4D-02, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.301926 8 N s 14 5.946076 1 C s
138 4.502949 6 C py 43 -4.195990 2 C s
237 4.026306 10 C s 97 -3.672167 4 N s
233 -3.617553 10 C s 40 3.503707 2 C px
234 -3.458800 10 C px 199 3.098616 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470559D-01
MO Center= 8.8D-02, -2.7D-01, -7.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.268889 1 C s 43 -12.963331 2 C s
194 12.331603 8 N s 39 -9.767212 2 C s
234 -8.783410 10 C px 136 -7.676658 6 C s
137 7.513304 6 C px 140 -6.914942 6 C s
44 6.876009 2 C px 10 6.669308 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674415D-01
MO Center= -1.2D+00, 5.2D-01, 9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.928854 2 C pz 71 -1.515237 3 C pz
86 1.303781 3 C dyz 100 1.099692 4 N pz
236 -0.821593 10 C pz 13 -0.808880 1 C pz
197 0.579956 8 N pz 293 0.569910 13 H s
303 -0.572168 14 H s 17 0.537314 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926351D-01
MO Center= -8.6D-02, 2.4D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.002841 8 N pz 71 1.311077 3 C pz
154 1.308733 6 C dyz 100 -1.101303 4 N pz
13 0.935418 1 C pz 68 0.933848 3 C s
28 -0.898011 1 C dyz 249 -0.898888 10 C dxz
321 -0.798338 15 H pz 303 0.750098 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990112D-01
MO Center= -5.9D-01, 7.0D-01, 4.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.914153 3 C s 97 -10.885845 4 N s
40 -9.389438 2 C px 39 -6.626069 2 C s
234 5.648149 10 C px 41 -5.204591 2 C py
43 5.023446 2 C s 70 -4.949349 3 C py
14 -4.167488 1 C s 169 -4.042577 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019313D+00
MO Center= -6.4D-01, 4.0D-01, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.295201 10 C s 10 -8.170969 1 C s
97 -6.836885 4 N s 40 -6.652137 2 C px
136 6.559868 6 C s 69 6.324750 3 C px
41 6.222399 2 C py 68 5.672294 3 C s
235 4.292553 10 C py 102 3.332128 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047072D+00
MO Center= -7.4D-01, 9.0D-02, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.106305 2 C px 10 2.921671 1 C s
233 -2.563372 10 C s 194 2.052918 8 N s
68 -2.001892 3 C s 235 -1.727034 10 C py
251 1.633498 10 C dyz 42 -1.502878 2 C pz
39 1.423489 2 C s 70 1.279485 3 C py
Vector 137 Occ=0.000000D+00 E= 1.048649D+00
MO Center= -1.1D+00, -1.1D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.740527 2 C px 10 9.099501 1 C s
233 -7.899499 10 C s 194 6.406812 8 N s
68 -5.864997 3 C s 235 -4.920804 10 C py
39 4.118023 2 C s 70 4.128619 3 C py
43 -3.664495 2 C s 169 3.488992 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066598D+00
MO Center= 2.7D-01, -2.2D-01, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.772315 1 C pz 100 -1.450436 4 N pz
42 -1.199080 2 C pz 197 -1.104200 8 N pz
168 1.016060 7 O pz 265 0.971827 11 O pz
71 0.858036 3 C pz 172 -0.844683 7 O pz
139 0.840201 6 C pz 152 -0.828068 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094611D+00
MO Center= 4.0D-01, 3.7D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.552839 3 C s 40 -6.471937 2 C px
266 6.026506 11 O s 10 -5.764842 1 C s
70 -5.659018 3 C py 39 -5.501740 2 C s
169 -5.223809 7 O s 238 5.083228 10 C px
140 -4.862038 6 C s 235 4.846866 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105564D+00
MO Center= 3.6D-01, -6.1D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.282042 6 C s 39 -5.981347 2 C s
235 4.213313 10 C py 266 3.422986 11 O s
169 -2.997919 7 O s 141 2.623962 6 C px
196 -2.368230 8 N py 140 -2.330549 6 C s
239 2.224569 10 C py 41 2.181805 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109900D+00
MO Center= -8.6D-01, 1.5D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.287772 1 C pz 293 -1.518877 13 H s
303 1.479300 14 H s 100 1.402037 4 N pz
28 -1.325739 1 C dyz 17 -1.067053 1 C pz
265 0.899408 11 O pz 240 0.869058 10 C pz
152 0.839551 6 C dxz 86 -0.801201 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116863D+00
MO Center= 6.3D-01, 2.5D-01, -4.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.567288 10 C s 39 -8.058253 2 C s
235 4.410835 10 C py 40 -4.232178 2 C px
41 4.023390 2 C py 43 -3.743463 2 C s
262 -3.295040 11 O s 10 -3.247474 1 C s
165 2.807678 7 O s 198 -2.660940 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123536D+00
MO Center= -2.1D-02, 6.2D-01, 5.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.170531 1 C pz 168 -1.097586 7 O pz
84 1.056210 3 C dxz 100 -1.028587 4 N pz
26 1.008204 1 C dxz 86 -0.930590 3 C dyz
42 -0.843455 2 C pz 68 0.792576 3 C s
46 0.786855 2 C pz 304 0.775686 14 H s
Vector 144 Occ=0.000000D+00 E= 1.135621D+00
MO Center= -3.7D-02, -2.1D-01, 2.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.470651 3 C s 43 6.436013 2 C s
41 -5.794222 2 C py 233 -5.574704 10 C s
39 -5.282681 2 C s 235 -5.161135 10 C py
70 -4.743126 3 C py 136 4.523123 6 C s
14 -4.140137 1 C s 99 4.013520 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140546D+00
MO Center= -2.0D-01, -1.0D+00, -1.0D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.366678 10 C s 136 9.170757 6 C s
194 -8.367318 8 N s 97 -8.081465 4 N s
266 -5.168690 11 O s 39 -4.838221 2 C s
137 -4.482467 6 C px 196 -3.665832 8 N py
41 3.514315 2 C py 43 3.478048 2 C s
Vector 146 Occ=0.000000D+00 E= 1.172390D+00
MO Center= 1.1D+00, 7.7D-02, -7.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.431545 7 O pz 240 -1.336373 10 C pz
197 1.299552 8 N pz 139 -1.196337 6 C pz
46 1.169041 2 C pz 13 0.989204 1 C pz
172 -0.976907 7 O pz 100 0.955819 4 N pz
143 0.922756 6 C pz 249 -0.782375 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180169D+00
MO Center= 1.1D+00, 3.9D-02, -9.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.205308 2 C s 43 5.457629 2 C s
41 5.079588 2 C py 233 -4.418513 10 C s
194 4.348043 8 N s 69 4.220464 3 C px
73 3.660896 3 C px 169 -3.615299 7 O s
142 -3.460124 6 C py 102 3.346308 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189961D+00
MO Center= -6.3D-01, 3.3D-01, 8.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.227630 1 C s 43 -19.560622 2 C s
136 -9.771112 6 C s 237 8.950527 10 C s
39 8.810857 2 C s 44 8.199260 2 C px
10 7.785858 1 C s 97 7.629391 4 N s
165 7.035992 7 O s 233 -6.787327 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190439D+00
MO Center= -1.0D+00, -1.1D+00, 5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.204720 1 C s 43 -3.185283 2 C s
13 2.515680 1 C pz 42 -1.616676 2 C pz
265 -1.581401 11 O pz 237 1.494479 10 C s
240 -1.498113 10 C pz 17 -1.469541 1 C pz
197 -1.434889 8 N pz 44 1.419578 2 C px
Vector 150 Occ=0.000000D+00 E= 1.216473D+00
MO Center= -1.9D-01, 3.2D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.466029 2 C s 14 20.868219 1 C s
136 11.192902 6 C s 237 10.437993 10 C s
44 9.479249 2 C px 97 -8.300457 4 N s
194 -7.214124 8 N s 233 6.781357 10 C s
10 5.896098 1 C s 262 -5.368083 11 O s
Vector 151 Occ=0.000000D+00 E= 1.230093D+00
MO Center= -1.1D+00, -3.5D-01, 7.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.516448 2 C s 233 14.354360 10 C s
14 -12.487150 1 C s 10 -9.073938 1 C s
44 -7.092527 2 C px 41 6.952237 2 C py
235 6.964480 10 C py 237 -6.580947 10 C s
40 -5.459020 2 C px 238 5.043080 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234129D+00
MO Center= -9.4D-01, 1.5D-01, 2.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.154372 2 C s 43 3.063041 2 C s
233 -2.766691 10 C s 14 -2.541484 1 C s
136 -1.746583 6 C s 57 1.624764 2 C dyz
44 -1.372611 2 C px 68 -1.368976 3 C s
86 1.331732 3 C dyz 237 -1.322789 10 C s
Vector 153 Occ=0.000000D+00 E= 1.239043D+00
MO Center= -3.9D-01, 7.9D-02, 6.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.200298 2 C s 39 19.513248 2 C s
14 -17.309848 1 C s 233 -15.720609 10 C s
136 -13.122924 6 C s 97 9.566305 4 N s
44 -8.983009 2 C px 237 -8.946776 10 C s
68 -6.923686 3 C s 70 6.673474 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256123D+00
MO Center= -7.0D-01, 2.0D-01, 4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.119207 10 C s 39 9.801260 2 C s
43 -7.126778 2 C s 68 -5.988809 3 C s
14 5.917828 1 C s 41 -5.211713 2 C py
235 -4.471545 10 C py 44 3.950818 2 C px
64 3.451062 3 C s 97 -3.349943 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276057D+00
MO Center= -6.7D-01, 7.1D-01, 6.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.558905 3 C s 39 -12.567524 2 C s
70 -10.660229 3 C py 194 -10.380702 8 N s
40 -9.929366 2 C px 41 -9.606901 2 C py
101 -9.170031 4 N s 97 -9.025323 4 N s
234 6.361125 10 C px 98 6.146584 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281378D+00
MO Center= -6.4D-01, -1.3D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.925188 2 C s 43 6.604714 2 C s
136 -6.561577 6 C s 262 -6.214977 11 O s
233 6.043079 10 C s 97 -5.980897 4 N s
69 5.893308 3 C px 98 5.867973 4 N px
140 -5.735155 6 C s 238 5.656783 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303146D+00
MO Center= -1.0D+00, -5.1D-02, 7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.168175 1 C pz 55 1.616880 2 C dxz
57 -1.306032 2 C dyz 304 1.157960 14 H s
294 -1.055812 13 H s 210 0.813444 8 N dxz
251 -0.814342 10 C dyz 86 0.732027 3 C dyz
28 0.713074 1 C dyz 291 -0.711405 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313674D+00
MO Center= -7.2D-01, -2.2D-01, 4.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.868879 2 C s 136 -10.305418 6 C s
233 9.411005 10 C s 194 7.325519 8 N s
68 -5.526232 3 C s 196 5.092822 8 N py
235 -4.931241 10 C py 262 -4.503644 11 O s
43 4.047617 2 C s 70 3.780359 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340928D+00
MO Center= -5.7D-01, 3.9D-01, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.546342 10 C s 43 10.961962 2 C s
68 -8.342818 3 C s 41 7.333949 2 C py
136 -5.924010 6 C s 165 5.456938 7 O s
14 -5.220630 1 C s 103 -4.666434 4 N py
44 -4.343243 2 C px 69 4.317176 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351947D+00
MO Center= 1.1D-01, 1.4D-01, -8.2D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.129226 2 C s 138 -5.516174 6 C py
69 4.883043 3 C px 41 4.753856 2 C py
99 -4.695436 4 N py 137 4.369488 6 C px
199 -4.350652 8 N px 98 4.215541 4 N px
233 -4.126618 10 C s 10 -3.825228 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373446D+00
MO Center= -2.6D-01, -4.8D-02, 1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.293528 1 C dyz 26 -1.235394 1 C dxz
212 -1.237287 8 N dyz 136 1.083212 6 C s
46 -1.025848 2 C pz 43 -0.963922 2 C s
17 0.953699 1 C pz 210 -0.872062 8 N dxz
262 0.853256 11 O s 291 -0.806199 12 H pz
Vector 162 Occ=0.000000D+00 E= 1.380020D+00
MO Center= -2.9D-01, 5.7D-01, 2.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.677621 6 C s 43 -9.124538 2 C s
262 7.828971 11 O s 233 6.838355 10 C s
235 6.681631 10 C py 68 -5.093913 3 C s
14 4.916240 1 C s 165 -4.562039 7 O s
40 -4.183172 2 C px 39 3.906653 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397435D+00
MO Center= 4.2D-01, 9.7D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.269634 3 C s 233 -9.071405 10 C s
119 -6.150029 5 H s 102 5.557732 4 N px
195 -5.370929 8 N px 234 -4.087444 10 C px
199 -3.724717 8 N px 64 -3.347923 3 C s
98 3.359524 4 N px 103 3.354216 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412601D+00
MO Center= -2.9D-01, -3.4D-01, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.749553 6 C s 39 7.454819 2 C s
68 -7.462683 3 C s 43 -6.128962 2 C s
137 -5.426192 6 C px 262 -5.148549 11 O s
235 -4.862250 10 C py 216 -4.684073 9 H s
165 3.994060 7 O s 69 -3.963779 3 C px
Vector 165 Occ=0.000000D+00 E= 1.426010D+00
MO Center= -1.9D+00, -7.9D-02, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.592977 1 C dyz 13 2.575057 1 C pz
293 -2.556358 13 H s 303 2.568023 14 H s
304 1.761535 14 H s 9 1.742778 1 C pz
294 -1.656947 13 H s 301 1.445443 13 H pz
311 1.399894 14 H pz 305 -1.048673 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446766D+00
MO Center= -5.5D-01, -7.5D-03, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.206769 2 C s 233 4.639200 10 C s
216 -4.603058 9 H s 14 -4.134319 1 C s
45 -3.805726 2 C py 198 3.673884 8 N s
195 3.474021 8 N px 68 3.445083 3 C s
136 -3.308717 6 C s 39 -3.212743 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455068D+00
MO Center= -3.0D-01, 2.4D-01, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.099500 2 C px 136 11.358483 6 C s
39 9.254128 2 C s 97 8.983492 4 N s
68 -7.590240 3 C s 235 -7.451902 10 C py
70 7.274967 3 C py 194 6.352090 8 N s
266 -6.087992 11 O s 233 5.925232 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468635D+00
MO Center= -7.4D-01, 8.2D-03, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.949898 3 C s 136 8.947564 6 C s
101 -8.033099 4 N s 39 -6.591184 2 C s
10 5.518869 1 C s 97 -5.189002 4 N s
233 4.940612 10 C s 195 -3.878484 8 N px
41 -3.828480 2 C py 64 -3.694110 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480723D+00
MO Center= -2.7D-01, 3.1D-01, 2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.996141 2 C dyz 26 1.879362 1 C dxz
28 -1.839517 1 C dyz 84 1.662386 3 C dxz
86 1.444563 3 C dyz 55 1.385773 2 C dxz
113 1.216369 4 N dxz 14 0.888234 1 C s
10 0.869763 1 C s 212 -0.820739 8 N dyz
Vector 170 Occ=0.000000D+00 E= 1.486437D+00
MO Center= -7.1D-01, 8.6D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.041900 1 C s 43 -7.830233 2 C s
10 7.377792 1 C s 136 -6.363150 6 C s
39 6.315726 2 C s 74 6.051651 3 C py
103 -5.760059 4 N py 68 -5.358473 3 C s
70 5.101372 3 C py 119 4.924557 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492518D+00
MO Center= -1.6D-01, 1.7D-02, 2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.163027 1 C dyz 303 -2.004503 14 H s
293 1.976185 13 H s 13 -1.568002 1 C pz
26 1.436407 1 C dxz 210 -1.277692 8 N dxz
57 -1.167668 2 C dyz 251 -1.088602 10 C dyz
295 -1.028413 13 H s 305 1.028320 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510996D+00
MO Center= -1.2D+00, 2.2D-01, 6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.711527 2 C s 233 -14.113117 10 C s
68 -13.966375 3 C s 10 -12.822538 1 C s
195 -5.822972 8 N px 40 5.213304 2 C px
198 4.868000 8 N s 6 4.413033 1 C s
29 4.150908 1 C dzz 70 4.038142 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519739D+00
MO Center= 2.0D-01, 3.0D-01, 2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.247116 1 C dxz 303 -1.622057 14 H s
198 -1.452226 8 N s 136 1.429146 6 C s
39 1.406540 2 C s 212 -1.356926 8 N dyz
293 1.356260 13 H s 115 1.306165 4 N dyz
84 -1.288983 3 C dxz 13 -1.211182 1 C pz
Vector 174 Occ=0.000000D+00 E= 1.522997D+00
MO Center= 1.2D-01, -3.5D-01, -7.8D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.731015 2 C s 68 -11.569175 3 C s
198 -11.533150 8 N s 97 8.816841 4 N s
101 7.727205 4 N s 194 -7.059427 8 N s
40 6.431292 2 C px 138 -5.931530 6 C py
70 5.376831 3 C py 14 4.946339 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533564D+00
MO Center= 6.3D-01, 3.6D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.754482 6 C s 137 -12.237944 6 C px
165 11.101899 7 O s 97 -9.835669 4 N s
101 -8.458062 4 N s 194 -8.370288 8 N s
68 7.465330 3 C s 195 6.662455 8 N px
99 6.456652 4 N py 132 -5.785491 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565709D+00
MO Center= -1.7D-01, 4.1D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.403796 4 N px 41 8.221565 2 C py
233 8.063888 10 C s 69 7.875718 3 C px
235 6.025013 10 C py 138 -5.472270 6 C py
14 -4.711070 1 C s 140 4.337476 6 C s
40 -3.921435 2 C px 99 -3.843288 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591710D+00
MO Center= -1.1D+00, 6.5D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.259926 8 N s 98 -6.102596 4 N px
234 -6.005487 10 C px 41 5.415181 2 C py
140 -4.449096 6 C s 40 4.422118 2 C px
195 -4.138376 8 N px 165 -4.000598 7 O s
64 -3.829492 3 C s 262 -3.814585 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619191D+00
MO Center= -7.8D-01, 3.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.579805 10 C s 10 -3.747771 1 C s
14 3.583909 1 C s 40 -3.561690 2 C px
235 3.344590 10 C py 39 -2.993291 2 C s
262 2.743545 11 O s 68 2.724880 3 C s
6 2.361716 1 C s 27 2.334384 1 C dyy
Vector 179 Occ=0.000000D+00 E= 1.619726D+00
MO Center= -7.9D-01, 3.0D-01, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.679496 10 C s 39 -5.362103 2 C s
40 -4.772480 2 C px 235 4.773442 10 C py
68 4.272392 3 C s 10 -3.991133 1 C s
262 3.929779 11 O s 14 3.722349 1 C s
229 -2.432489 10 C s 119 2.381934 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637598D+00
MO Center= -1.1D+00, -2.6D-01, 6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.871868 2 C s 233 -16.713727 10 C s
68 -15.926058 3 C s 235 -13.182790 10 C py
40 12.830531 2 C px 262 -11.798363 11 O s
194 10.848041 8 N s 198 8.141226 8 N s
234 -7.460394 10 C px 196 6.646332 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675967D+00
MO Center= -2.8D-01, 3.3D-01, 2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.377851 1 C s 43 -12.426202 2 C s
237 7.524359 10 C s 99 6.509249 4 N py
140 -6.078492 6 C s 137 -5.916080 6 C px
44 4.845557 2 C px 196 -4.064738 8 N py
136 4.033306 6 C s 6 3.724779 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739210D+00
MO Center= 1.1D+00, 3.6D-01, -7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.352716 6 C s 194 -7.227826 8 N s
137 -6.794143 6 C px 97 -6.504480 4 N s
68 6.070099 3 C s 99 5.581439 4 N py
140 4.944977 6 C s 196 -4.570325 8 N py
198 -4.212298 8 N s 14 -4.108790 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775569D+00
MO Center= 5.2D-01, -7.5D-01, -3.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.342950 10 C dxz 154 1.297560 6 C dyz
278 1.178187 11 O dxz 183 -1.109804 7 O dyz
57 1.080387 2 C dyz 251 0.857862 10 C dyz
197 0.846270 8 N pz 115 0.703445 4 N dyz
55 -0.606913 2 C dxz 100 -0.589752 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.782294D+00
MO Center= -3.9D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.377598 1 C s 233 -5.597459 10 C s
39 -5.028600 2 C s 195 -4.740539 8 N px
137 4.457123 6 C px 41 -4.117258 2 C py
196 3.621846 8 N py 136 -3.563909 6 C s
215 3.567149 9 H s 194 3.316705 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786677D+00
MO Center= 2.3D-01, -1.1D-01, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.554940 2 C s 233 -7.960700 10 C s
196 6.548985 8 N py 235 -5.828205 10 C py
98 4.870427 4 N px 215 4.269661 9 H s
64 4.245390 3 C s 85 3.694349 3 C dyy
216 3.654837 9 H s 10 -3.478705 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835180D+00
MO Center= 3.3D-01, -1.3D-01, -2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.672803 10 C px 41 -5.910011 2 C py
195 5.894472 8 N px 138 5.786501 6 C py
14 -5.637436 1 C s 43 5.635629 2 C s
196 4.740250 8 N py 233 -4.005631 10 C s
235 -3.899590 10 C py 69 -3.792100 3 C px
Vector 187 Occ=0.000000D+00 E= 1.850906D+00
MO Center= 3.9D-01, -3.4D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.290195 8 N s 97 -5.629545 4 N s
43 -4.079013 2 C s 14 3.451372 1 C s
233 -3.036481 10 C s 41 -2.477568 2 C py
216 -2.373222 9 H s 200 -2.211601 8 N py
190 -2.101810 8 N s 213 -2.063270 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928100D+00
MO Center= -6.8D-01, 7.1D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.740676 1 C s 194 6.729286 8 N s
97 -4.868456 4 N s 41 4.733771 2 C py
14 4.547580 1 C s 56 3.869901 2 C dyy
82 -3.743696 3 C dxx 69 3.606867 3 C px
43 -3.297404 2 C s 6 -3.115975 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985515D+00
MO Center= 7.8D-01, -2.5D-01, -5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.152999 6 C dyz 249 1.924339 10 C dxz
57 -1.741619 2 C dyz 210 1.683853 8 N dxz
113 -1.413752 4 N dxz 84 -1.330007 3 C dxz
183 -1.088900 7 O dyz 212 0.882548 8 N dyz
86 -0.703439 3 C dyz 278 -0.705263 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011113D+00
MO Center= 8.0D-01, 6.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.168969 4 N s 194 9.642330 8 N s
68 -7.779535 3 C s 233 -7.220009 10 C s
39 7.175839 2 C s 136 -5.411370 6 C s
14 4.835554 1 C s 137 4.706195 6 C px
101 -4.233815 4 N s 93 -3.996945 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039118D+00
MO Center= 3.1D-01, 4.0D-01, -1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.256502 8 N s 14 9.495330 1 C s
43 -8.869072 2 C s 97 -6.269044 4 N s
198 -4.879715 8 N s 237 4.576395 10 C s
85 3.281864 3 C dyy 44 3.265350 2 C px
41 -3.049256 2 C py 138 2.861356 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069461D+00
MO Center= 8.3D-02, -6.3D-02, -7.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.312084 8 N s 97 16.594838 4 N s
68 -14.081831 3 C s 136 -10.136230 6 C s
40 10.011671 2 C px 39 9.949844 2 C s
137 7.477990 6 C px 233 -6.744831 10 C s
70 6.503373 3 C py 235 -6.140310 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086853D+00
MO Center= 1.7D+00, -5.2D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.414910 6 C dxz 181 1.958189 7 O dxz
168 -1.185102 7 O pz 251 1.017173 10 C dyz
115 -0.799571 4 N dyz 280 0.718434 11 O dyz
278 0.550940 11 O dxz 55 -0.527267 2 C dxz
265 0.518195 11 O pz 26 -0.403973 1 C dxz
Vector 194 Occ=0.000000D+00 E= 2.125704D+00
MO Center= -2.4D-01, -1.1D+00, 7.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.604508 10 C dyz 280 1.778820 11 O dyz
55 -1.565711 2 C dxz 152 -1.378744 6 C dxz
26 -1.354345 1 C dxz 265 1.236772 11 O pz
212 -1.132506 8 N dyz 249 1.092957 10 C dxz
278 0.886717 11 O dxz 181 -0.873460 7 O dxz
Vector 195 Occ=0.000000D+00 E= 2.133463D+00
MO Center= 1.8D-01, 8.6D-01, 8.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.076281 4 N s 198 -6.660791 8 N s
97 -6.091464 4 N s 68 -6.013428 3 C s
233 6.012703 10 C s 83 -5.424547 3 C dxy
313 -4.599762 15 H s 118 3.728871 5 H s
112 -3.689791 4 N dxy 85 3.279180 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285863D+00
MO Center= 9.3D-01, 1.2D-01, -5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.724810 2 C s 118 5.436457 5 H s
136 -5.384498 6 C s 215 5.301391 9 H s
137 4.279960 6 C px 14 -4.114235 1 C s
194 4.078962 8 N s 211 -3.996132 8 N dyy
101 3.947441 4 N s 150 3.821448 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328137D+00
MO Center= -4.8D-02, -5.6D-01, -2.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.356470 9 H s 248 6.005554 10 C dxy
209 4.184281 8 N dxy 137 4.075040 6 C px
53 -3.698114 2 C dxx 165 -3.637392 7 O s
195 -3.566950 8 N px 56 3.216321 2 C dyy
198 2.762235 8 N s 196 2.620429 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355229D+00
MO Center= 6.2D-01, -1.3D-02, -3.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.773613 8 N s 233 -5.119891 10 C s
118 -4.754417 5 H s 190 -4.406930 8 N s
208 -3.880077 8 N dxx 313 3.696472 15 H s
211 -3.564085 8 N dyy 40 3.221824 2 C px
83 3.090032 3 C dxy 215 3.045494 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408205D+00
MO Center= 4.8D-01, 3.7D-01, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.045467 3 C s 118 3.846908 5 H s
111 -3.673929 4 N dxx 85 3.519932 3 C dyy
68 -3.368693 3 C s 39 3.118253 2 C s
93 -2.930032 4 N s 153 2.929854 6 C dyy
114 -2.863464 4 N dyy 53 -2.780951 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552284D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.333186 13 H s 303 -2.310545 14 H s
13 -1.487630 1 C pz 17 1.205783 1 C pz
292 -0.941165 13 H s 302 0.934534 14 H s
305 0.919810 14 H s 295 -0.914057 13 H s
9 -0.695228 1 C pz 67 0.613340 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598059D+00
MO Center= 5.2D-01, -5.7D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.954042 2 C s 165 5.745379 7 O s
43 -4.928903 2 C s 14 4.646610 1 C s
262 -3.853836 11 O s 68 -3.287473 3 C s
250 3.142153 10 C dyy 166 -2.998575 7 O px
194 2.968902 8 N s 151 2.918037 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614973D+00
MO Center= 2.9D-01, -7.7D-01, -2.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.430020 11 O s 264 3.751316 11 O py
235 3.590983 10 C py 151 -3.150489 6 C dxy
43 -2.579347 2 C s 248 -2.523333 10 C dxy
247 -2.464688 10 C dxx 229 -2.412278 10 C s
101 2.257124 4 N s 233 -2.200281 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638641D+00
MO Center= 7.0D-01, -4.4D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.298473 11 O s 165 -6.279402 7 O s
235 6.040214 10 C py 194 -4.156090 8 N s
137 3.889941 6 C px 40 -3.510246 2 C px
39 -3.340753 2 C s 264 3.353567 11 O py
43 -3.255014 2 C s 151 3.004911 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715574D+00
MO Center= 1.2D+00, -3.9D-01, -8.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.647047 7 O s 14 -7.672017 1 C s
43 6.153677 2 C s 262 5.061697 11 O s
166 -4.638498 7 O px 132 -4.546521 6 C s
137 -4.534459 6 C px 194 -4.153818 8 N s
237 -3.588390 10 C s 44 -3.540091 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733182D+00
MO Center= -2.5D-01, 1.0D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.221356 2 C pz 38 1.028614 2 C pz
26 -0.909860 1 C dxz 135 0.872834 6 C pz
232 0.813678 10 C pz 293 -0.810075 13 H s
34 -0.795113 2 C pz 303 0.796739 14 H s
240 -0.692526 10 C pz 131 -0.662950 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778934D+00
MO Center= -2.2D+00, 4.8D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.601776 11 O s 194 4.454633 8 N s
283 -4.303470 12 H s 39 -3.658353 2 C s
165 -3.452185 7 O s 97 3.325062 4 N s
12 2.817825 1 C py 137 2.797950 6 C px
233 -2.728499 10 C s 238 2.663482 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832507D+00
MO Center= 1.9D-01, 7.3D-01, -1.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283490 6 C pz 293 -1.232562 13 H s
303 1.193491 14 H s 67 1.171053 3 C pz
13 0.937406 1 C pz 131 0.843529 6 C pz
63 -0.827345 3 C pz 139 0.605700 6 C pz
181 -0.565422 7 O dxz 113 0.525129 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909703D+00
MO Center= -5.1D-01, -5.5D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593703 10 C pz 303 -1.320975 14 H s
293 1.274207 13 H s 13 -1.158567 1 C pz
228 -1.036764 10 C pz 236 -0.820825 10 C pz
135 -0.787611 6 C pz 42 0.682651 2 C pz
57 0.622375 2 C dyz 280 -0.592169 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948093D+00
MO Center= -4.3D-01, 5.2D-01, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.441963 2 C pz 86 0.956346 3 C dyz
34 -0.936309 2 C pz 67 -0.885491 3 C pz
135 -0.824200 6 C pz 63 0.590826 3 C pz
139 0.579310 6 C pz 251 -0.576483 10 C dyz
42 -0.528280 2 C pz 131 0.527837 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965615D+00
MO Center= -7.5D-01, 6.1D-01, 5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.532297 1 C s 43 -4.559280 2 C s
313 -3.810215 15 H s 140 -3.550709 6 C s
97 3.130549 4 N s 70 2.877669 3 C py
165 -2.867318 7 O s 198 -2.877951 8 N s
266 2.844865 11 O s 136 -2.796940 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033030D+00
MO Center= 3.0D-01, 4.9D-02, -1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.902091 8 N s 215 3.736354 9 H s
118 -3.521499 5 H s 196 3.115043 8 N py
68 -2.912527 3 C s 99 2.452446 4 N py
266 -2.453176 11 O s 97 2.337741 4 N s
101 -2.307174 4 N s 283 -2.237531 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074508D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.181246 2 C s 68 -8.895526 3 C s
70 5.399023 3 C py 40 5.176032 2 C px
101 4.755509 4 N s 262 -4.660339 11 O s
97 4.624483 4 N s 99 -4.405781 4 N py
14 -4.332115 1 C s 233 -4.194835 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108729D+00
MO Center= -6.6D-01, -2.6D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.338179 12 H s 198 3.029202 8 N s
215 2.992709 9 H s 196 2.944214 8 N py
6 -2.864244 1 C s 10 -2.787349 1 C s
165 2.737185 7 O s 303 2.523061 14 H s
293 2.433665 13 H s 68 2.185062 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131285D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.606780 13 H s 303 -1.338587 14 H s
13 -1.011798 1 C pz 28 1.004338 1 C dyz
80 0.740861 3 C dyz 243 -0.726836 10 C dxz
22 -0.722901 1 C dyz 9 -0.572949 1 C pz
51 -0.553248 2 C dyz 38 0.470983 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170895D+00
MO Center= -1.3D+00, 3.9D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.424289 1 C dxz 303 -1.347251 14 H s
293 1.335477 13 H s 13 -1.053842 1 C pz
20 -0.892860 1 C dxz 28 0.864430 1 C dyz
80 -0.837576 3 C dyz 9 -0.696301 1 C pz
17 0.614115 1 C pz 49 0.590848 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194590D+00
MO Center= 2.7D-01, 1.5D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.687254 7 O s 68 4.996124 3 C s
97 -4.019280 4 N s 233 3.847093 10 C s
101 -2.893497 4 N s 64 -2.700165 3 C s
40 -2.685381 2 C px 14 2.572476 1 C s
99 2.525048 4 N py 82 -2.405630 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199104D+00
MO Center= -1.3D+00, 2.9D-01, 9.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.716072 1 C s 68 2.534578 3 C s
64 -2.361700 3 C s 10 2.002624 1 C s
85 -1.918130 3 C dyy 43 -1.897149 2 C s
165 -1.880357 7 O s 233 1.835826 10 C s
262 1.841538 11 O s 6 -1.696846 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229732D+00
MO Center= -3.3D-01, 2.7D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.009493 6 C dyz 78 -0.843250 3 C dxz
28 0.723699 1 C dyz 26 0.673645 1 C dxz
245 -0.659159 10 C dyz 20 -0.622740 1 C dxz
146 0.562796 6 C dxz 57 -0.548891 2 C dyz
154 -0.514461 6 C dyz 293 0.493269 13 H s
Vector 219 Occ=0.000000D+00 E= 3.237924D+00
MO Center= 1.1D+00, 2.8D-01, -6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.917735 7 O s 43 4.723145 2 C s
137 -3.989854 6 C px 68 -3.543711 3 C s
194 -3.284171 8 N s 39 2.773621 2 C s
140 -2.618236 6 C s 238 2.557324 10 C px
179 -2.296537 7 O dxx 182 -2.183771 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254925D+00
MO Center= -8.3D-01, -1.7D-01, 5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.103866 11 O s 43 -3.646393 2 C s
14 3.341816 1 C s 68 2.810721 3 C s
136 2.631094 6 C s 194 -2.512073 8 N s
235 2.507515 10 C py 196 -2.289650 8 N py
266 -2.095255 11 O s 41 -2.028960 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290437D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.471706 6 C dyz 154 -1.254877 6 C dyz
51 -0.600495 2 C dyz 146 -0.593914 6 C dxz
78 0.502976 3 C dxz 84 -0.494949 3 C dxz
245 0.407330 10 C dyz 100 0.399236 4 N pz
96 0.381689 4 N pz 57 0.377510 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311890D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.933537 11 O s 68 -4.133909 3 C s
43 3.885468 2 C s 14 -3.363475 1 C s
101 3.020770 4 N s 40 2.500547 2 C px
233 -2.418986 10 C s 10 2.167287 1 C s
266 -2.013401 11 O s 70 1.847278 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324941D+00
MO Center= -4.5D-01, 7.8D-01, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.483662 2 C s 313 -3.517891 15 H s
136 -3.382519 6 C s 97 3.286283 4 N s
85 2.548878 3 C dyy 233 -2.515413 10 C s
53 -2.481581 2 C dxx 10 -2.200174 1 C s
165 2.186651 7 O s 35 -2.161144 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340868D+00
MO Center= -1.4D+00, -3.0D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.688690 11 O s 40 -7.022850 2 C px
39 -5.533358 2 C s 235 5.430608 10 C py
10 -5.310940 1 C s 165 -3.949598 7 O s
14 -2.786069 1 C s 293 2.450136 13 H s
303 2.369358 14 H s 194 -2.270978 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364191D+00
MO Center= 6.6D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.537954 6 C dxz 152 -1.038571 6 C dxz
78 0.869994 3 C dxz 262 -0.465454 11 O s
9 -0.438128 1 C pz 49 0.438560 2 C dxz
84 -0.424694 3 C dxz 57 0.417565 2 C dyz
303 -0.416566 14 H s 243 0.411893 10 C dxz
Vector 226 Occ=0.000000D+00 E= 3.375395D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.606115 10 C dyz 251 -1.058798 10 C dyz
84 0.775128 3 C dxz 78 -0.737728 3 C dxz
26 0.481005 1 C dxz 28 -0.402225 1 C dyz
46 -0.372703 2 C pz 146 0.373959 6 C dxz
80 0.370696 3 C dyz 20 -0.346228 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404028D+00
MO Center= -3.7D-01, -2.6D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.670878 10 C dxz 243 1.564072 10 C dxz
80 0.911912 3 C dyz 42 -0.852015 2 C pz
154 0.646439 6 C dyz 197 0.562075 8 N pz
86 -0.559125 3 C dyz 233 0.520650 10 C s
46 0.470087 2 C pz 55 0.465697 2 C dxz
Vector 228 Occ=0.000000D+00 E= 3.430722D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.666281 4 N px 39 3.772037 2 C s
69 3.536195 3 C px 97 -3.180817 4 N s
234 -2.388233 10 C px 138 -2.345856 6 C py
195 -2.283339 8 N px 313 -1.797624 15 H s
64 1.716034 3 C s 41 1.700586 2 C py
Vector 229 Occ=0.000000D+00 E= 3.434450D+00
MO Center= 5.4D-02, -4.2D-01, -4.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.005078 10 C s 10 -6.250418 1 C s
40 -6.207850 2 C px 235 4.981812 10 C py
41 4.368048 2 C py 69 3.606244 3 C px
43 3.529224 2 C s 14 -3.338864 1 C s
39 -2.738155 2 C s 237 -2.601584 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474157D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.960356 3 C s 10 -7.702136 1 C s
40 -6.032385 2 C px 43 5.952045 2 C s
14 -4.978143 1 C s 41 -4.192573 2 C py
11 -3.858480 1 C px 70 -3.536325 3 C py
44 -3.248008 2 C px 237 -3.066570 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493763D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.646473 1 C dxz 9 -1.365507 1 C pz
42 -0.964316 2 C pz 22 0.929908 1 C dyz
20 -0.883542 1 C dxz 28 -0.698492 1 C dyz
251 0.638348 10 C dyz 303 -0.606052 14 H s
5 0.592909 1 C pz 245 -0.585263 10 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558261D+00
MO Center= -2.7D-01, 5.7D-02, 6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.078241 2 C px 97 3.964755 4 N s
39 3.549531 2 C s 43 3.356521 2 C s
70 3.025781 3 C py 10 2.963832 1 C s
198 -2.869974 8 N s 138 -2.625642 6 C py
262 -2.372852 11 O s 151 2.347980 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559758D+00
MO Center= -1.7D+00, 3.3D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.658764 13 H s 13 -2.316268 1 C pz
9 -2.252605 1 C pz 28 2.195559 1 C dyz
303 -1.972240 14 H s 43 -1.409880 2 C s
39 -1.341582 2 C s 55 -1.317964 2 C dxz
97 -1.156321 4 N s 14 1.122645 1 C s
Vector 234 Occ=0.000000D+00 E= 3.564566D+00
MO Center= 9.1D-02, 6.9D-01, 5.6D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.429206 6 C s 233 3.348645 10 C s
68 2.647427 3 C s 138 2.206604 6 C py
101 -1.972327 4 N s 151 -1.894137 6 C dxy
99 1.815502 4 N py 194 1.711240 8 N s
165 -1.642279 7 O s 10 -1.624460 1 C s
Vector 235 Occ=0.000000D+00 E= 3.593249D+00
MO Center= -1.5D-01, 5.7D-02, 9.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.707461 10 C s 235 6.754101 10 C py
41 6.389182 2 C py 262 5.227057 11 O s
40 -4.731951 2 C px 10 -3.652433 1 C s
43 -3.571682 2 C s 136 3.566601 6 C s
196 -3.494470 8 N py 165 -3.294929 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615055D+00
MO Center= -1.2D+00, 2.2D-01, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.327478 14 H s 9 2.003809 1 C pz
293 -2.002327 13 H s 28 -1.572317 1 C dyz
55 -1.492385 2 C dxz 26 -1.470771 1 C dxz
49 1.365290 2 C dxz 13 1.303934 1 C pz
311 0.810818 14 H pz 5 -0.761269 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622244D+00
MO Center= -1.3D+00, 2.6D-02, 9.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.789424 1 C s 43 -5.439817 2 C s
10 4.811690 1 C s 39 -3.746100 2 C s
194 3.680592 8 N s 11 2.813810 1 C px
40 2.826532 2 C px 262 -2.726921 11 O s
234 -2.682373 10 C px 237 2.604295 10 C s
Vector 238 Occ=0.000000D+00 E= 3.634956D+00
MO Center= 2.5D-01, 8.3D-01, -8.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.513993 2 C dyz 28 -1.183025 1 C dyz
51 -1.077471 2 C dyz 123 -0.678856 5 H pz
293 -0.667406 13 H s 84 0.659328 3 C dxz
96 -0.662332 4 N pz 13 0.571982 1 C pz
92 0.533858 4 N pz 249 -0.521741 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675699D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.861781 2 C s 68 -5.795647 3 C s
233 5.806978 10 C s 39 5.193321 2 C s
136 -4.206260 6 C s 14 -4.040963 1 C s
41 3.801617 2 C py 195 3.194738 8 N px
70 3.149491 3 C py 194 3.020450 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697723D+00
MO Center= -1.1D-01, -3.3D-02, 7.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.846753 2 C dyz 28 -1.291231 1 C dyz
51 -1.152797 2 C dyz 84 0.865397 3 C dxz
251 0.675035 10 C dyz 293 -0.664553 13 H s
86 0.637056 3 C dyz 249 -0.626055 10 C dxz
303 0.626573 14 H s 193 -0.616043 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710763D+00
MO Center= 2.3D-03, 2.3D-01, 4.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.912142 6 C s 97 -5.587257 4 N s
99 4.668253 4 N py 101 -3.722691 4 N s
137 -3.638740 6 C px 262 -3.429959 11 O s
68 3.061767 3 C s 313 3.023549 15 H s
64 -2.531151 3 C s 118 -2.507333 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753374D+00
MO Center= 2.2D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.693451 6 C s 196 -3.940356 8 N py
97 -3.898805 4 N s 198 -3.501207 8 N s
137 -3.032277 6 C px 215 -2.970258 9 H s
194 -2.640466 8 N s 248 2.585120 10 C dxy
283 -1.982404 12 H s 165 1.872280 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770792D+00
MO Center= -1.1D+00, 5.5D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.479556 2 C s 165 4.687294 7 O s
40 4.302439 2 C px 14 -3.864934 1 C s
39 3.735553 2 C s 194 -3.259017 8 N s
313 -3.183113 15 H s 137 -3.163017 6 C px
98 2.827053 4 N px 70 2.676932 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801490D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.809380 2 C dxz 288 0.729121 12 H pz
307 0.555155 14 H py 26 0.547339 1 C dxz
297 -0.527119 13 H py 291 -0.509970 12 H pz
310 -0.476423 14 H py 300 0.459936 13 H py
194 0.431260 8 N s 249 -0.412700 10 C dxz
Vector 245 Occ=0.000000D+00 E= 3.810114D+00
MO Center= -4.8D-01, 4.3D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.613519 2 C s 68 -6.499916 3 C s
233 -4.119777 10 C s 195 -3.375514 8 N px
40 2.796811 2 C px 235 -2.676698 10 C py
194 2.607153 8 N s 70 2.432246 3 C py
97 2.134834 4 N s 98 -2.139540 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811706D+00
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.342218 2 C s 68 -2.570648 3 C s
55 -1.784024 2 C dxz 233 -1.476709 10 C s
195 -1.244666 8 N px 194 1.109833 8 N s
40 1.074837 2 C px 70 1.004359 3 C py
235 -1.001450 10 C py 97 0.982787 4 N s
Vector 247 Occ=0.000000D+00 E= 3.841681D+00
MO Center= -8.6D-01, 4.4D-03, 6.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.839640 10 C s 198 -3.853148 8 N s
54 -3.735014 2 C dxy 194 -3.501601 8 N s
234 3.477181 10 C px 41 -3.353610 2 C py
40 -3.210366 2 C px 64 3.151617 3 C s
39 -2.896415 2 C s 195 2.858573 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908003D+00
MO Center= 2.1D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.914908 8 N s 97 7.378822 4 N s
40 7.115883 2 C px 233 -7.013979 10 C s
235 -6.735631 10 C py 39 6.405023 2 C s
262 -5.684169 11 O s 10 5.465086 1 C s
137 5.462781 6 C px 14 5.036006 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925783D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.908614 15 H pz 321 -0.777313 15 H pz
80 -0.664964 3 C dyz 86 0.625331 3 C dyz
26 0.572460 1 C dxz 194 -0.462395 8 N s
9 -0.444540 1 C pz 296 0.446608 13 H px
306 -0.427930 14 H px 20 -0.407770 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942468D+00
MO Center= -7.3D-01, 2.2D-01, 5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.678702 6 C s 68 3.485010 3 C s
101 -2.735982 4 N s 165 -2.588528 7 O s
82 -2.406434 3 C dxx 56 2.387997 2 C dyy
234 2.338320 10 C px 153 -2.141440 6 C dyy
43 2.061358 2 C s 53 -1.964832 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967777D+00
MO Center= -4.7D-01, 1.4D-01, 3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.445005 2 C s 233 -4.119806 10 C s
97 3.575771 4 N s 68 -3.532731 3 C s
198 3.328801 8 N s 136 -3.175161 6 C s
194 2.682123 8 N s 98 -2.314505 4 N px
140 -2.003341 6 C s 196 1.893676 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979311D+00
MO Center= -8.6D-01, 4.8D-01, 5.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.641505 2 C dxz 96 0.629149 4 N pz
197 0.627186 8 N pz 86 0.619452 3 C dyz
318 0.598355 15 H pz 321 -0.582113 15 H pz
193 -0.527034 8 N pz 92 -0.474622 4 N pz
296 -0.471968 13 H px 100 -0.458033 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999922D+00
MO Center= -2.4D-01, 5.2D-01, 1.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.907789 2 C dyz 86 0.845113 3 C dyz
100 0.793581 4 N pz 28 -0.709539 1 C dyz
193 0.699624 8 N pz 55 0.692916 2 C dxz
96 -0.684752 4 N pz 123 0.589371 5 H pz
9 0.546796 1 C pz 189 -0.531521 8 N pz
Vector 254 Occ=0.000000D+00 E= 4.008022D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.724835 2 C s 14 -2.322432 1 C s
136 1.843405 6 C s 40 1.666403 2 C px
11 1.575753 1 C px 233 -1.569162 10 C s
53 -1.478850 2 C dxx 7 1.327598 1 C px
198 -1.218470 8 N s 119 -1.193537 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026916D+00
MO Center= -2.5D-01, 7.4D-01, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.106690 10 C s 39 2.837009 2 C s
83 2.813777 3 C dxy 248 -2.701034 10 C dxy
53 2.649933 2 C dxx 56 -2.409832 2 C dyy
6 -2.159557 1 C s 313 2.050355 15 H s
101 1.855612 4 N s 165 1.850985 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066045D+00
MO Center= 6.7D-01, 1.9D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.175608 8 N pz 100 1.137233 4 N pz
193 -0.820703 8 N pz 96 -0.752764 4 N pz
139 -0.730530 6 C pz 152 0.671958 6 C dxz
220 0.667303 9 H pz 189 0.614965 8 N pz
71 -0.611441 3 C pz 123 0.594213 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097555D+00
MO Center= -2.0D-01, -8.4D-02, 2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.018522 2 C s 14 3.805553 1 C s
68 -3.265260 3 C s 195 3.104370 8 N px
39 2.968676 2 C s 83 2.400412 3 C dxy
313 2.114592 15 H s 237 2.053902 10 C s
138 1.985146 6 C py 142 1.814142 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109803D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004598 1 C pz 28 0.967001 1 C dyz
288 0.905967 12 H pz 291 -0.909624 12 H pz
9 -0.600453 1 C pz 22 -0.598590 1 C dyz
42 -0.581750 2 C pz 26 -0.526783 1 C dxz
20 0.522795 1 C dxz 100 -0.458228 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136658D+00
MO Center= -2.4D-01, 1.2D-01, 1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.612683 15 H s 233 3.476624 10 C s
85 -2.919930 3 C dyy 64 -2.379119 3 C s
119 1.997086 5 H s 200 -1.836398 8 N py
196 -1.724450 8 N py 103 -1.674750 4 N py
216 -1.665060 9 H s 101 -1.653684 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174177D+00
MO Center= -1.9D+00, 3.6D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.866030 2 C py 39 3.237994 2 C s
68 -3.071474 3 C s 70 2.978789 3 C py
54 2.342020 2 C dxy 56 -1.785149 2 C dyy
229 1.657745 10 C s 313 -1.586716 15 H s
69 1.525992 3 C px 262 -1.490961 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182178D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.192824 1 C s 68 -2.243381 3 C s
43 -2.086516 2 C s 10 1.967492 1 C s
41 1.824596 2 C py 97 1.628237 4 N s
194 1.632798 8 N s 82 -1.595163 3 C dxx
12 -1.503347 1 C py 140 -1.496848 6 C s
Vector 262 Occ=0.000000D+00 E= 4.226006D+00
MO Center= -3.1D-02, 4.2D-02, 2.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.610734 2 C s 233 -6.411233 10 C s
194 6.078677 8 N s 68 -5.500386 3 C s
97 5.119530 4 N s 40 3.412352 2 C px
70 2.879802 3 C py 136 -2.864672 6 C s
150 -2.835312 6 C dxx 195 -2.462364 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269991D+00
MO Center= -1.4D-01, 1.7D+00, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.578966 2 C s 69 5.409327 3 C px
41 5.024465 2 C py 68 -4.191151 3 C s
97 -3.039186 4 N s 98 2.999567 4 N px
70 2.471085 3 C py 10 -2.177500 1 C s
102 2.061259 4 N px 233 1.952631 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356144D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.954645 3 C s 233 -4.541697 10 C s
14 4.145715 1 C s 43 -3.347981 2 C s
10 3.115595 1 C s 97 -2.816034 4 N s
54 2.776742 2 C dxy 41 -2.600224 2 C py
237 2.141521 10 C s 83 2.088349 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373695D+00
MO Center= 2.9D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.899949 2 C s 14 -4.617857 1 C s
39 -3.951728 2 C s 35 3.105412 2 C s
68 2.808703 3 C s 136 -2.732497 6 C s
196 2.658512 8 N py 194 2.642828 8 N s
137 2.499778 6 C px 150 -2.357499 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428998D+00
MO Center= -1.9D-01, 1.1D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.535624 10 C dxy 53 4.153261 2 C dxx
83 3.720443 3 C dxy 56 -3.696521 2 C dyy
140 3.521496 6 C s 10 3.299006 1 C s
98 3.104897 4 N px 6 -2.767991 1 C s
39 2.600871 2 C s 14 -2.554811 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639504D+00
MO Center= -7.2D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.613519 3 C s 97 -4.898140 4 N s
40 -4.108948 2 C px 313 -3.550815 15 H s
10 -3.334908 1 C s 83 -3.221980 3 C dxy
262 3.159951 11 O s 39 -3.046902 2 C s
235 2.854286 10 C py 194 -2.418067 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766285D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.489546 3 C s 53 -3.917352 2 C dxx
10 -3.713403 1 C s 313 -3.714908 15 H s
97 -3.306702 4 N s 85 3.144165 3 C dyy
83 -3.069947 3 C dxy 6 3.054009 1 C s
194 -2.745350 8 N s 7 2.213353 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933119D+00
MO Center= 9.4D-01, 4.6D-01, -5.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.313710 4 N dxz 204 1.137692 8 N dxz
113 -1.053431 4 N dxz 210 -0.878621 8 N dxz
109 -0.778002 4 N dyz 115 0.608200 4 N dyz
206 0.600959 8 N dyz 212 -0.467886 8 N dyz
84 -0.370261 3 C dxz 139 0.300705 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962782D+00
MO Center= 1.1D+00, 1.9D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.864982 6 C s 97 -3.812345 4 N s
194 -2.594139 8 N s 43 -1.844736 2 C s
39 -1.659803 2 C s 132 -1.640794 6 C s
192 1.421943 8 N py 165 -1.322196 7 O s
95 -1.281192 4 N py 112 -1.222861 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985518D+00
MO Center= 7.9D-01, -6.8D-01, -5.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.536741 8 N dyz 212 -1.225811 8 N dyz
204 -0.619946 8 N dxz 109 0.616601 4 N dyz
251 0.584603 10 C dyz 265 0.535160 11 O pz
261 -0.525283 11 O pz 210 0.497095 8 N dxz
257 0.433930 11 O pz 164 -0.424910 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994355D+00
MO Center= 1.1D+00, 8.5D-01, -5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.492581 4 N dyz 115 -1.280423 4 N dyz
164 0.762861 7 O pz 168 -0.695913 7 O pz
152 0.657460 6 C dxz 160 -0.629254 7 O pz
107 0.611218 4 N dxz 86 0.513058 3 C dyz
113 -0.504286 4 N dxz 172 0.342343 7 O pz
Vector 273 Occ=0.000000D+00 E= 5.045971D+00
MO Center= -1.0D+00, 1.3D+00, 8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.702720 8 N s 40 2.687945 2 C px
233 -2.293011 10 C s 66 2.182787 3 C py
97 2.137553 4 N s 37 1.678372 2 C py
64 -1.611704 3 C s 137 1.567086 6 C px
198 1.567682 8 N s 136 -1.454658 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056660D+00
MO Center= -1.9D+00, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237284 1 C pz 22 -1.038651 1 C dyz
20 -0.823716 1 C dxz 303 0.795954 14 H s
293 -0.774130 13 H s 204 -0.684440 8 N dxz
298 0.632145 13 H pz 308 0.613425 14 H pz
210 0.608508 8 N dxz 113 -0.585470 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073909D+00
MO Center= 3.6D-01, -5.7D-01, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.978730 11 O pz 107 0.850910 4 N dxz
113 -0.821509 4 N dxz 257 -0.782596 11 O pz
164 -0.769643 7 O pz 210 0.720478 8 N dxz
204 -0.711806 8 N dxz 240 -0.683095 10 C pz
265 -0.675434 11 O pz 160 0.616416 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089078D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.031149 4 N s 194 -2.496729 8 N s
138 -2.337825 6 C py 163 -1.239534 7 O py
198 -1.188527 8 N s 167 1.167216 7 O py
43 1.131969 2 C s 103 -1.053775 4 N py
64 -0.988832 3 C s 199 -0.989026 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094600D+00
MO Center= 5.1D-01, -4.4D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.164591 8 N dxz 210 -1.148900 8 N dxz
154 -0.724041 6 C dyz 261 0.697081 11 O pz
115 -0.692473 4 N dyz 109 0.680637 4 N dyz
113 0.626014 4 N dxz 164 -0.623005 7 O pz
249 -0.609938 10 C dxz 107 -0.594052 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123728D+00
MO Center= 7.5D-01, -3.3D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.089582 8 N dyz 206 1.039248 8 N dyz
152 -0.792208 6 C dxz 261 0.788002 11 O pz
164 0.775557 7 O pz 113 0.745440 4 N dxz
107 -0.739371 4 N dxz 115 0.735037 4 N dyz
109 -0.654531 4 N dyz 55 -0.628792 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164186D+00
MO Center= -1.5D+00, -2.8D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.894419 8 N s 43 3.218834 2 C s
233 -2.893599 10 C s 14 -2.412479 1 C s
54 2.265985 2 C dxy 44 -2.010838 2 C px
237 -1.783103 10 C s 39 -1.526490 2 C s
234 -1.452515 10 C px 8 1.355169 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217670D+00
MO Center= -1.2D+00, -4.1D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.917848 8 N s 56 2.161768 2 C dyy
248 1.633656 10 C dxy 53 -1.501557 2 C dxx
234 -1.501950 10 C px 209 1.294815 8 N dxy
39 -1.180177 2 C s 41 1.167760 2 C py
82 -1.160300 3 C dxx 54 -1.139438 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351971D+00
MO Center= 4.1D-01, 5.1D-01, -1.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.999526 4 N s 68 2.832057 3 C s
14 2.298877 1 C s 54 2.218613 2 C dxy
112 2.023314 4 N dxy 209 1.889191 8 N dxy
140 -1.704624 6 C s 43 -1.605766 2 C s
230 -1.424437 10 C px 138 1.379519 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385138D+00
MO Center= 6.1D-01, 3.5D-01, -3.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.937242 1 C s 68 -2.765472 3 C s
112 2.649033 4 N dxy 40 2.418526 2 C px
136 -2.303380 6 C s 39 2.112281 2 C s
83 1.999223 3 C dxy 194 1.778575 8 N s
43 -1.666476 2 C s 140 -1.666153 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448336D+00
MO Center= 6.3D-01, 5.1D-01, -3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.130172 4 N s 14 -3.458480 1 C s
233 -3.420056 10 C s 43 2.936702 2 C s
40 2.114685 2 C px 85 -1.901916 3 C dyy
65 1.848849 3 C px 94 1.658442 4 N px
140 1.600245 6 C s 235 -1.539946 10 C py
Vector 284 Occ=0.000000D+00 E= 5.506845D+00
MO Center= 8.8D-01, 4.1D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.870183 3 C s 111 2.131492 4 N dxx
140 -2.021164 6 C s 82 -1.938557 3 C dxx
64 -1.812318 3 C s 112 -1.567278 4 N dxy
209 -1.565159 8 N dxy 14 1.548027 1 C s
119 -1.512985 5 H s 39 -1.469543 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548227D+00
MO Center= 9.9D-01, -2.3D-01, -6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.425444 4 N s 194 3.289537 8 N s
233 3.122384 10 C s 153 -2.739714 6 C dyy
14 2.583291 1 C s 43 -2.498158 2 C s
229 -2.184783 10 C s 64 -2.156913 3 C s
132 -2.031022 6 C s 208 1.991414 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608107D+00
MO Center= 6.0D-01, -1.2D-01, -3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.033740 4 N s 198 3.815977 8 N s
101 -3.010417 4 N s 215 2.406290 9 H s
194 -2.253539 8 N s 234 -2.131923 10 C px
118 -2.103547 5 H s 54 1.972809 2 C dxy
41 1.852619 2 C py 85 -1.843666 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758525D+00
MO Center= 8.0D-01, -1.5D-02, -5.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515916 6 C dxy 41 3.184960 2 C py
68 -3.030322 3 C s 138 -2.860752 6 C py
234 -2.584565 10 C px 101 2.528762 4 N s
195 -2.309242 8 N px 233 2.203248 10 C s
209 -2.147264 8 N dxy 248 -2.082166 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911889D+00
MO Center= 1.1D+00, 2.6D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.775868 4 N s 151 1.792597 6 C dxy
83 1.642809 3 C dxy 119 -1.429509 5 H s
216 1.421584 9 H s 138 -1.393835 6 C py
209 1.351204 8 N dxy 194 -1.335882 8 N s
112 1.320940 4 N dxy 118 -1.243361 5 H s
Vector 289 Occ=0.000000D+00 E= 6.036207D+00
MO Center= 9.1D-01, 2.0D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.044004 8 N dxy 83 2.945467 3 C dxy
248 -2.743600 10 C dxy 112 2.713545 4 N dxy
150 -1.991845 6 C dxx 53 1.876003 2 C dxx
153 1.816904 6 C dyy 313 1.772494 15 H s
56 -1.644158 2 C dyy 165 1.637350 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387772D+00
MO Center= 1.3D-01, -1.2D+00, -2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.205213 8 N s 248 -2.836545 10 C dxy
39 2.765227 2 C s 40 2.553560 2 C px
150 -2.530458 6 C dxx 97 2.456016 4 N s
250 -2.436107 10 C dyy 231 2.042212 10 C py
260 1.909391 11 O py 68 -1.876773 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454420D+00
MO Center= 1.5D+00, -3.0D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.826629 6 C px 150 2.544505 6 C dxx
97 -2.354398 4 N s 162 2.121412 7 O px
231 1.692319 10 C py 179 -1.594692 7 O dxx
132 1.496723 6 C s 43 1.395325 2 C s
166 1.230828 7 O px 194 -1.186079 8 N s
Vector 292 Occ=0.000000D+00 E= 6.820036D+00
MO Center= 1.0D+00, -8.5D-01, -7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.418206 7 O dyz 272 -1.233302 11 O dxz
183 -0.749181 7 O dyz 278 0.649105 11 O dxz
274 0.540007 11 O dyz 154 0.397891 6 C dyz
249 -0.337873 10 C dxz 280 -0.284768 11 O dyz
197 0.205982 8 N pz 57 0.204427 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838273D+00
MO Center= 8.3D-01, -9.5D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.352964 7 O dyz 272 1.255771 11 O dxz
183 -0.734227 7 O dyz 278 -0.681193 11 O dxz
274 -0.642233 11 O dyz 154 0.468443 6 C dyz
249 0.434674 10 C dxz 57 -0.353606 2 C dyz
280 0.344215 11 O dyz 210 0.339030 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899946D+00
MO Center= 1.4D+00, -6.2D-01, -9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.675138 2 C s 68 -1.037065 3 C s
10 -0.998370 1 C s 150 -0.957597 6 C dxx
165 0.836265 7 O s 176 0.794904 7 O dyy
153 0.777035 6 C dyy 235 -0.739921 10 C py
178 -0.730430 7 O dzz 140 -0.717881 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935731D+00
MO Center= 4.6D-01, -1.2D+00, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.764654 10 C dxy 10 -1.346939 1 C s
43 1.305043 2 C s 209 1.287907 8 N dxy
14 -1.217811 1 C s 56 1.175843 2 C dyy
150 1.091212 6 C dxx 233 1.078778 10 C s
165 -0.986068 7 O s 153 -0.969479 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048910D+00
MO Center= 1.5D+00, -5.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.620266 7 O dxz 181 -1.175691 7 O dxz
274 1.041347 11 O dyz 280 -0.755011 11 O dyz
152 -0.700074 6 C dxz 272 0.558804 11 O dxz
251 -0.462954 10 C dyz 168 0.405713 7 O pz
278 -0.400767 11 O dxz 265 -0.295291 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067299D+00
MO Center= 3.2D-01, -1.3D+00, -3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.495230 11 O dyz 175 -1.171855 7 O dxz
280 -1.104033 11 O dyz 181 0.869111 7 O dxz
251 -0.741585 10 C dyz 272 0.656779 11 O dxz
152 0.607896 6 C dxz 278 -0.488774 11 O dxz
55 0.454832 2 C dxz 265 -0.432172 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319904D+00
MO Center= 1.3D+00, -6.6D-01, -9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.152741 7 O s 151 1.988172 6 C dxy
262 1.786139 11 O s 194 1.611586 8 N s
250 -1.601051 10 C dyy 14 -1.415305 1 C s
174 -1.377629 7 O dxy 180 1.362445 7 O dxy
68 -1.184093 3 C s 271 -1.138124 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329983D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.923437 11 O s 165 2.550038 7 O s
151 -2.332389 6 C dxy 97 1.719075 4 N s
250 -1.612732 10 C dyy 174 1.401067 7 O dxy
180 -1.396567 7 O dxy 166 -1.310486 7 O px
150 -1.282905 6 C dxx 153 -1.283682 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340576D+00
MO Center= -4.7D-01, -1.8D+00, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.846628 11 O s 247 -2.066386 10 C dxx
39 1.915724 2 C s 248 -1.677289 10 C dxy
264 1.581170 11 O py 10 -1.546753 1 C s
43 -1.202188 2 C s 235 1.141347 10 C py
97 1.120456 4 N s 151 1.064796 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378382D+00
MO Center= 1.1D+00, -7.6D-01, -8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.957487 7 O s 262 -5.730846 11 O s
39 4.784432 2 C s 235 -3.630348 10 C py
137 -2.796679 6 C px 166 -2.632651 7 O px
150 -2.509139 6 C dxx 250 2.250060 10 C dyy
68 -2.087603 3 C s 264 -2.082458 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653140D+00
MO Center= -8.4D-01, 7.6D-01, 6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.074813 3 C s 35 4.997194 2 C s
14 4.652039 1 C s 43 -4.507427 2 C s
64 4.264112 3 C s 39 3.834469 2 C s
237 2.359765 10 C s 52 -2.248027 2 C dzz
47 -2.233051 2 C dxx 50 -2.222243 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824464D+00
MO Center= 8.5D-01, -5.1D-02, -5.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.040225 6 C s 132 4.503007 6 C s
233 -3.636082 10 C s 229 -3.288319 10 C s
68 2.660652 3 C s 150 -2.611940 6 C dxx
144 -2.504886 6 C dxx 149 -2.482472 6 C dzz
147 -2.453250 6 C dyy 155 -2.301555 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826452D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.309750 1 C s 6 6.321842 1 C s
43 -4.990632 2 C s 14 4.952786 1 C s
21 -3.092784 1 C dyy 23 -3.100355 1 C dzz
18 -3.054653 1 C dxx 27 -2.581805 1 C dyy
29 -2.487704 1 C dzz 24 -2.415641 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851146D+00
MO Center= 1.9D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.277878 6 C s 233 6.166921 10 C s
229 4.033427 10 C s 43 -3.515623 2 C s
132 3.207666 6 C s 14 2.988459 1 C s
198 -2.512587 8 N s 68 -2.229361 3 C s
244 -2.179175 10 C dyy 241 -2.138605 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970081D+00
MO Center= -9.3D-01, 3.9D-01, 6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.776360 2 C s 68 -6.501507 3 C s
233 -5.808330 10 C s 35 3.805349 2 C s
10 -3.203567 1 C s 64 -3.126683 3 C s
43 -2.581504 2 C s 52 -2.149950 2 C dzz
47 -2.108867 2 C dxx 50 -2.117688 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.287006D+01
MO Center= 8.8D-01, 1.3D+00, -4.1D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.561478 4 N s 93 5.929099 4 N s
110 -3.203414 4 N dzz 111 -3.151844 4 N dxx
105 -3.133918 4 N dxx 108 -3.141438 4 N dyy
114 -3.111927 4 N dyy 116 -2.887228 4 N dzz
194 2.771152 8 N s 233 -2.417541 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289749D+01
MO Center= 9.0D-01, -7.7D-01, -6.8D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.809377 8 N s 190 5.927350 8 N s
207 -3.203228 8 N dzz 202 -3.144360 8 N dxx
211 -3.151532 8 N dyy 205 -3.131906 8 N dyy
208 -3.138278 8 N dxx 213 -2.907662 8 N dzz
68 -2.072853 3 C s 101 1.895766 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784578D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.620168 7 O s 161 7.288588 7 O s
173 -3.229931 7 O dxx 176 -3.215154 7 O dyy
178 -3.227339 7 O dzz 182 -2.815849 7 O dyy
184 -2.781303 7 O dzz 179 -2.677110 7 O dxx
43 2.586580 2 C s 137 -2.269000 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789392D+01
MO Center= -7.9D-01, -2.0D+00, 3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.203214 11 O s 258 7.176190 11 O s
273 -3.237032 11 O dyy 270 -3.220587 11 O dxx
275 -3.224524 11 O dzz 235 2.901076 10 C py
276 -2.866856 11 O dxx 281 -2.866915 11 O dzz
279 -2.754178 11 O dyy 39 -2.646708 2 C s
Vector 311 Occ=0.000000D+00 E= 3.547003D+01
MO Center= -9.2D-01, 5.5D-01, 6.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.850776 2 C s 14 6.765478 1 C s
68 5.392261 3 C s 39 4.931917 2 C s
35 4.687939 2 C s 136 3.853086 6 C s
64 3.553118 3 C s 237 3.492564 10 C s
233 3.414356 10 C s 31 -3.361378 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563600D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.729109 1 C s 6 5.417762 1 C s
39 -4.953907 2 C s 2 -4.239482 1 C s
136 -3.991940 6 C s 14 2.997961 1 C s
27 -2.834954 1 C dyy 29 -2.640417 1 C dzz
21 -2.602599 1 C dyy 23 -2.615291 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598656D+01
MO Center= -4.7D-01, 1.7D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.096316 10 C s 68 -4.773409 3 C s
229 3.786399 10 C s 43 -3.635100 2 C s
14 3.597056 1 C s 64 -3.516059 3 C s
136 3.140260 6 C s 225 -3.133593 10 C s
60 3.007736 3 C s 198 -2.626086 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600276D+01
MO Center= 7.0D-01, -4.0D-02, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.472687 6 C s 233 -4.255913 10 C s
132 3.999840 6 C s 43 -3.921077 2 C s
128 -3.688457 6 C s 150 -2.985416 6 C dxx
153 -2.910020 6 C dyy 155 -2.751400 6 C dzz
229 -2.540740 10 C s 149 -2.349153 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.638752D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.623290 2 C s 233 -6.598872 10 C s
68 -5.646851 3 C s 136 -4.990751 6 C s
35 3.701540 2 C s 31 -2.857581 2 C s
43 -2.728137 2 C s 64 -2.614060 3 C s
132 -2.539886 6 C s 14 2.260713 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151995D+01
MO Center= 8.9D-01, 5.2D-01, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.167034 4 N s 194 6.999554 8 N s
89 -3.537323 4 N s 93 3.269495 4 N s
136 -3.197982 6 C s 68 -3.134406 3 C s
111 -2.981003 4 N dxx 114 -2.915958 4 N dyy
186 -2.837956 8 N s 233 -2.842704 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198337D+01
MO Center= 8.9D-01, 2.0D-02, -5.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.167235 8 N s 97 -5.237604 4 N s
186 -3.568595 8 N s 190 3.571901 8 N s
93 -3.174226 4 N s 89 2.866123 4 N s
101 2.833861 4 N s 208 -2.839819 8 N dxx
211 -2.792862 8 N dyy 198 -2.750867 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758839D+01
MO Center= 2.7D+00, 1.7D-01, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.789243 7 O s 161 5.004220 7 O s
157 -4.261708 7 O s 43 2.918112 2 C s
156 2.649706 7 O s 182 -2.602077 7 O dyy
184 -2.570120 7 O dzz 137 -2.525611 6 C px
179 -2.503734 7 O dxx 194 -2.386094 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781096D+01
MO Center= -8.2D-01, -2.0D+00, 3.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.472929 11 O s 258 4.914517 11 O s
254 -4.279186 11 O s 235 3.246453 10 C py
39 -3.060052 2 C s 276 -2.679660 11 O dxx
281 -2.673968 11 O dzz 253 2.653678 11 O s
279 -2.593787 11 O dyy 40 -2.348356 2 C px
center of mass
--------------
x = 0.12115645 y = -0.05606208 z = -0.00624409
moments of inertia (a.u.)
------------------
600.788902195758 -150.626639561368 80.023637293084
-150.626639561368 1252.784048577924 3.361426440380
80.023637293084 3.361426440380 1832.062989488170
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.713120 -0.691211 -0.691211 0.669302
1 0 1 0 1.601458 0.910138 0.910138 -0.218817
1 0 0 1 0.059890 -0.020499 -0.020499 0.100887
2 2 0 0 -45.785123 -363.705481 -363.705481 681.625838
2 1 1 0 -4.230343 -36.390561 -36.390561 68.550779
2 1 0 1 0.379107 22.145934 22.145934 -43.912761
2 0 2 0 -36.776571 -179.879329 -179.879329 322.982088
2 0 1 1 0.304789 0.629004 0.629004 -0.953219
2 0 0 2 -39.162422 -23.757640 -23.757640 8.352858
Line search:
step= 1.00 grad=-1.9D-06 hess= 1.1D-06 energy= -454.294915 mode=accept
new step= 1.00 predicted energy= -454.294915
--------
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 -2.70842788 0.22936105 0.18213067
2 C 6.0000 -1.21453968 0.26866924 0.08462895
3 C 6.0000 -0.49516970 1.40601344 0.04996041
4 N 7.0000 0.87897439 1.41888622 -0.03954186
5 H 1.0000 1.38790826 2.28573595 -0.06812066
6 C 6.0000 1.65521830 0.27453012 -0.10515661
7 O 8.0000 2.86560167 0.29698534 -0.18492594
8 N 7.0000 0.90403839 -0.88418741 -0.06941524
9 H 1.0000 1.42553878 -1.74781781 -0.11664506
10 C 6.0000 -0.49178340 -1.00362727 0.02267581
11 O 8.0000 -1.01108827 -2.10381700 0.04528802
12 H 1.0000 -3.12321200 1.23467716 0.23940140
13 H 1.0000 -3.02481674 -0.32974691 1.06315289
14 H 1.0000 -3.14110743 -0.27764519 -0.68104897
15 H 1.0000 -0.95911377 2.38108580 0.09101528
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6167583966
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6693022092 -0.2188172509 0.1008871984
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52055E-06
Largest S eigenvalue : 8.02725E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 10235.6
Time prior to 1st pass: 10235.7
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949153506 -8.94D+02 1.62D-06 1.15D-07 10317.6
d= 0,ls=0.0,diis 2 -454.2949153032 4.75D-08 3.76D-06 6.34D-07 10399.2
Total DFT energy = -454.294915303177
One electron energy = -1488.521956439555
Coulomb energy = 655.097421132258
Exchange-Corr. energy = -60.487138392467
Nuclear repulsion energy = 439.616758396588
Numeric. integr. density = 65.999947996197
Total iterative time = 163.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911779D+01
MO Center= 2.9D+00, 3.0D-01, -1.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463298 7 O s
165 0.044184 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911525D+01
MO Center= -1.0D+00, -2.1D+00, 4.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047173 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439538D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457121 4 N s
97 0.058637 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438093D+01
MO Center= 9.0D-01, -8.8D-01, -6.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457104 8 N s
194 0.066731 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033516D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565323 6 C s 128 0.452880 6 C s
136 0.076046 6 C s 132 0.026753 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030190D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452866 10 C s
233 0.063028 10 C s 229 0.029123 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025857D+01
MO Center= -5.0D-01, 1.4D+00, 5.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565193 3 C s 60 0.452710 3 C s
68 0.056797 3 C s 64 0.032931 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020960D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565163 2 C s 31 0.452627 2 C s
39 0.057163 2 C s 43 -0.051845 2 C s
14 0.047225 1 C s 35 0.033904 2 C s
44 0.025210 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018605D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057042 1 C s 6 0.037572 1 C s
14 0.035318 1 C s 43 -0.035157 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091584D+00
MO Center= 1.6D+00, 9.5D-02, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331899 7 O s 132 0.246891 6 C s
165 0.220104 7 O s 190 0.196156 8 N s
93 0.187223 4 N s 258 0.128951 11 O s
157 -0.114647 7 O s 136 0.111982 6 C s
128 -0.107389 6 C s 229 0.105974 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059622D+00
MO Center= -2.4D-01, -1.3D+00, 2.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409588 11 O s 262 0.298885 11 O s
229 0.212793 10 C s 161 -0.185053 7 O s
165 -0.146881 7 O s 254 -0.141910 11 O s
233 0.106849 10 C s 225 -0.096594 10 C s
253 -0.092146 11 O s 260 0.091827 11 O py
Vector 12 Occ=2.000000D+00 E=-9.924428D-01
MO Center= 1.0D+00, 7.3D-01, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366602 4 N s 161 -0.281094 7 O s
165 -0.195768 7 O s 64 0.162918 3 C s
97 0.149158 4 N s 89 -0.123370 4 N s
258 -0.122028 11 O s 133 -0.121319 6 C px
190 0.121243 8 N s 129 -0.097734 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403556D-01
MO Center= 7.3D-01, -3.7D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420275 8 N s 93 -0.226067 4 N s
194 0.195610 8 N s 258 -0.176405 11 O s
186 -0.143722 8 N s 97 -0.124782 4 N s
262 -0.116519 11 O s 134 -0.095301 6 C py
185 -0.094241 8 N s 230 0.086860 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306723D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335331 2 C s 64 0.227068 3 C s
6 0.195280 1 C s 14 0.139769 1 C s
93 -0.139535 4 N s 39 0.137230 2 C s
43 -0.129367 2 C s 31 -0.127751 2 C s
229 0.105390 10 C s 30 -0.086090 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276635D-01
MO Center= -1.0D+00, 6.1D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309515 1 C s 64 -0.263883 3 C s
132 0.162158 6 C s 94 0.140872 4 N px
10 0.119187 1 C s 2 -0.114229 1 C s
161 -0.101174 7 O s 68 -0.099471 3 C s
90 0.095055 4 N px 36 -0.094552 2 C px
Vector 16 Occ=2.000000D+00 E=-6.915251D-01
MO Center= -3.4D-01, 1.5D-01, 2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209383 10 C s 6 0.202861 1 C s
35 -0.120651 2 C s 95 0.113950 4 N py
64 0.113010 3 C s 190 0.112894 8 N s
191 0.110788 8 N px 215 0.110325 9 H s
231 -0.099145 10 C py 132 -0.094334 6 C s
Vector 17 Occ=2.000000D+00 E=-6.757338D-01
MO Center= 5.9D-01, 5.5D-04, -3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234376 6 C s 229 -0.213957 10 C s
191 0.168292 8 N px 258 0.146886 11 O s
192 0.142513 8 N py 95 -0.135025 4 N py
64 0.129218 3 C s 262 0.127093 11 O s
118 -0.122859 5 H s 187 0.111462 8 N px
Vector 18 Occ=2.000000D+00 E=-5.843395D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218847 4 N px 35 0.198146 2 C s
65 -0.188047 3 C px 90 0.148244 4 N px
6 -0.137203 1 C s 61 -0.132229 3 C px
118 0.123739 5 H s 98 0.101346 4 N px
191 0.099615 8 N px 215 0.099136 9 H s
Vector 19 Occ=2.000000D+00 E=-5.778397D-01
MO Center= -3.3D-02, 1.4D-01, 5.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165630 6 C py 230 0.165014 10 C px
95 -0.163520 4 N py 37 0.159003 2 C py
191 -0.144184 8 N px 130 0.114191 6 C py
91 -0.112044 4 N py 226 0.112168 10 C px
64 0.110027 3 C s 33 0.109208 2 C py
Vector 20 Occ=2.000000D+00 E=-5.338049D-01
MO Center= 4.0D-01, 3.4D-01, -2.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215551 8 N py 215 -0.176267 9 H s
66 0.149074 3 C py 188 0.147817 8 N py
313 0.136503 15 H s 214 -0.129356 9 H s
95 0.124995 4 N py 65 -0.110079 3 C px
312 0.109385 15 H s 118 0.108677 5 H s
Vector 21 Occ=2.000000D+00 E=-4.948851D-01
MO Center= 7.3D-01, 1.2D-01, -4.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198426 6 C pz 96 0.173760 4 N pz
193 0.173606 8 N pz 197 0.141962 8 N pz
100 0.140643 4 N pz 131 0.131769 6 C pz
232 0.126249 10 C pz 164 0.123700 7 O pz
92 0.114120 4 N pz 189 0.114039 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854841D-01
MO Center= -9.4D-02, 1.2D-01, 9.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179133 11 O s 262 -0.178686 11 O s
66 0.172319 3 C py 260 0.165490 11 O py
229 0.146655 10 C s 313 0.139706 15 H s
62 0.126187 3 C py 165 -0.124747 7 O s
132 0.120143 6 C s 95 -0.119107 4 N py
Vector 23 Occ=2.000000D+00 E=-4.547871D-01
MO Center= 1.9D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299454 7 O px 165 0.291885 7 O s
161 0.227285 7 O s 158 0.215224 7 O px
133 -0.205663 6 C px 166 0.195039 7 O px
129 -0.140749 6 C px 14 0.137134 1 C s
132 -0.130742 6 C s 43 -0.116911 2 C s
Vector 24 Occ=2.000000D+00 E=-4.413811D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243786 11 O s 260 0.233500 11 O py
231 -0.181219 10 C py 258 -0.174113 11 O s
256 0.167311 11 O py 264 0.150713 11 O py
259 0.146333 11 O px 8 0.130575 1 C py
227 -0.123011 10 C py 255 0.104161 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386172D-01
MO Center= -1.4D+00, -5.4D-02, 8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218487 1 C pz 5 0.156041 1 C pz
303 -0.150891 14 H s 293 0.148212 13 H s
13 0.137562 1 C pz 135 -0.129626 6 C pz
38 0.118265 2 C pz 164 -0.116394 7 O pz
302 -0.106611 14 H s 232 0.104436 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180113D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249230 1 C px 36 -0.239718 2 C px
3 0.171489 1 C px 32 -0.162599 2 C px
40 -0.139864 2 C px 11 0.138255 1 C px
35 0.108918 2 C s 94 -0.102315 4 N px
230 0.093350 10 C px 43 0.092523 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102334D-01
MO Center= -7.3D-01, -6.1D-01, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212092 11 O pz 232 0.200479 10 C pz
265 0.176531 11 O pz 96 -0.147071 4 N pz
257 0.144541 11 O pz 9 -0.143255 1 C pz
193 0.138160 8 N pz 228 0.134572 10 C pz
236 0.121706 10 C pz 100 -0.118777 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012027D-01
MO Center= -2.3D+00, 2.0D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245137 1 C py 283 0.218084 12 H s
4 0.176241 1 C py 282 0.154705 12 H s
12 0.151280 1 C py 231 0.131450 10 C py
284 0.122024 12 H s 37 -0.107912 2 C py
293 -0.108338 13 H s 259 -0.105903 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718623D-01
MO Center= 4.5D-01, 6.7D-01, -2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.208953 4 N pz 164 -0.201593 7 O pz
67 0.194422 3 C pz 100 0.180044 4 N pz
168 -0.169136 7 O pz 71 0.138688 3 C pz
92 0.137421 4 N pz 160 -0.137548 7 O pz
63 0.128961 3 C pz 135 -0.119130 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.091797D-01
MO Center= 1.9D+00, -4.1D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361612 7 O py 167 0.324353 7 O py
159 0.251194 7 O py 151 0.150405 6 C dxy
190 0.129012 8 N s 259 -0.129588 11 O px
263 -0.115562 11 O px 260 0.104720 11 O py
255 -0.090455 11 O px 264 0.089413 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009192D-01
MO Center= 7.9D-01, -9.2D-01, -6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304345 8 N pz 197 0.280991 8 N pz
261 -0.239147 11 O pz 164 -0.215693 7 O pz
265 -0.209404 11 O pz 189 0.200946 8 N pz
168 -0.187678 7 O pz 257 -0.163335 11 O pz
160 -0.147520 7 O pz 201 0.075329 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.808220D-01
MO Center= -2.1D-01, -1.4D+00, 3.3D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327488 11 O px 263 0.305918 11 O px
255 0.228139 11 O px 163 0.182264 7 O py
167 0.170952 7 O py 260 -0.154432 11 O py
264 -0.143517 11 O py 191 0.127802 8 N px
159 0.126109 7 O py 256 -0.106812 11 O py
Vector 33 Occ=2.000000D+00 E=-2.559265D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243304 2 C pz 100 -0.228028 4 N pz
96 -0.226878 4 N pz 42 0.208176 2 C pz
71 0.163648 3 C pz 34 0.160376 2 C pz
67 0.160503 3 C pz 164 0.159566 7 O pz
92 -0.150691 4 N pz 168 0.146810 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.697481D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583637 2 C pz 75 -0.549629 3 C pz
71 -0.408263 3 C pz 236 0.281189 10 C pz
67 -0.264553 3 C pz 42 0.243688 2 C pz
104 0.222914 4 N pz 232 0.208119 10 C pz
17 -0.193972 1 C pz 265 -0.186651 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.470998D-02
MO Center= -9.1D-03, 2.9D+00, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.426630 1 C s 315 -2.393286 15 H s
237 1.647448 10 C s 74 1.519116 3 C py
43 -1.395484 2 C s 120 -1.056488 5 H s
44 0.987031 2 C px 72 0.612442 3 C s
239 0.604826 10 C py 73 -0.549436 3 C px
Vector 36 Occ=0.000000D+00 E=-5.697558D-03
MO Center= 8.9D-01, 2.0D-02, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626478 2 C pz 139 0.534858 6 C pz
135 0.333600 6 C pz 75 -0.325716 3 C pz
240 -0.318709 10 C pz 236 -0.303417 10 C pz
168 -0.251207 7 O pz 131 0.220152 6 C pz
172 -0.214433 7 O pz 42 0.210213 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.208230D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.719844 1 C s 43 -4.962562 2 C s
237 2.686006 10 C s 285 -1.595440 12 H s
305 -1.224200 14 H s 295 -1.212988 13 H s
120 1.162062 5 H s 72 -1.046343 3 C s
239 0.901468 10 C py 44 0.836308 2 C px
Vector 38 Occ=0.000000D+00 E= 4.480542D-03
MO Center= 5.9D-01, -7.3D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.845761 2 C s 217 -1.644311 9 H s
315 1.638397 15 H s 101 1.479209 4 N s
14 -1.355865 1 C s 140 -1.357287 6 C s
44 -1.334381 2 C px 237 -1.107128 10 C s
285 1.097575 12 H s 238 0.848447 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561671D-02
MO Center= -3.1D-01, 3.3D-01, -3.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.818637 1 C s 43 -3.695438 2 C s
315 3.258106 15 H s 217 1.984379 9 H s
120 -1.891534 5 H s 72 -1.689289 3 C s
74 -1.612571 3 C py 305 -1.585462 14 H s
295 -1.401764 13 H s 198 1.193159 8 N s
Vector 40 Occ=0.000000D+00 E= 2.829917D-02
MO Center= -1.6D+00, 2.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.972999 13 H s 305 -1.922794 14 H s
75 1.129320 3 C pz 46 -0.984603 2 C pz
240 0.549603 10 C pz 143 0.545228 6 C pz
104 -0.428739 4 N pz 43 0.358027 2 C s
201 -0.334742 8 N pz 17 -0.309108 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.741619D-02
MO Center= -1.2D+00, 7.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.079704 1 C s 43 -10.029239 2 C s
237 4.990309 10 C s 44 3.239069 2 C px
315 3.134164 15 H s 285 -3.097427 12 H s
15 2.494435 1 C px 45 2.231058 2 C py
72 -2.057689 3 C s 101 -2.062098 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655310D-02
MO Center= -7.3D-01, 3.6D-01, 8.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.361516 1 C s 285 4.085127 12 H s
43 -3.893048 2 C s 237 3.139300 10 C s
315 -2.437132 15 H s 44 2.310595 2 C px
198 -1.850359 8 N s 15 1.772932 1 C px
295 -1.623579 13 H s 305 -1.482725 14 H s
Vector 43 Occ=0.000000D+00 E= 5.320964D-02
MO Center= -1.2D+00, 1.8D-01, 4.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.194876 14 H s 295 3.160946 13 H s
46 1.739232 2 C pz 17 -1.727748 1 C pz
75 -1.307172 3 C pz 240 -1.000179 10 C pz
143 -0.979183 6 C pz 201 0.580796 8 N pz
104 0.401176 4 N pz 71 0.170216 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.809658D-02
MO Center= -4.5D-01, 2.9D-01, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.537662 1 C pz 295 -1.327619 13 H s
75 1.279338 3 C pz 305 1.111195 14 H s
143 -0.952488 6 C pz 240 -0.832362 10 C pz
46 -0.820591 2 C pz 315 -0.457211 15 H s
294 -0.365275 13 H s 304 0.335181 14 H s
Vector 45 Occ=0.000000D+00 E= 7.218122D-02
MO Center= 5.2D-01, 2.9D-01, -2.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.764278 15 H s 43 5.380724 2 C s
285 4.137494 12 H s 72 3.156785 3 C s
74 3.116331 3 C py 101 -2.801006 4 N s
141 -2.750590 6 C px 14 -2.401144 1 C s
44 -1.645976 2 C px 198 -1.551735 8 N s
Vector 46 Occ=0.000000D+00 E= 7.380691D-02
MO Center= -6.3D-01, 7.7D-01, 4.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.070591 2 C s 14 -18.220253 1 C s
237 -8.584944 10 C s 44 -8.386725 2 C px
72 6.025954 3 C s 15 -4.901521 1 C px
73 3.171386 3 C px 45 -3.065618 2 C py
101 -3.076575 4 N s 140 2.894254 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233150D-02
MO Center= -1.1D+00, 9.5D-01, 8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.702360 1 C s 43 -15.570582 2 C s
237 8.931652 10 C s 44 7.709088 2 C px
315 -7.635263 15 H s 74 7.171222 3 C py
15 5.501055 1 C px 239 5.220582 10 C py
140 -5.080486 6 C s 45 2.139184 2 C py
Vector 48 Occ=0.000000D+00 E= 9.322472D-02
MO Center= -5.8D-01, 1.8D+00, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.939490 6 C s 315 -4.872622 15 H s
74 4.502857 3 C py 73 -3.027234 3 C px
120 -2.789947 5 H s 101 -2.388236 4 N s
72 2.254996 3 C s 238 -1.926533 10 C px
237 1.847990 10 C s 44 1.677058 2 C px
Vector 49 Occ=0.000000D+00 E= 9.829110D-02
MO Center= -7.8D-01, 2.8D-01, 3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.928653 1 C pz 46 -1.081425 2 C pz
294 -1.020704 13 H s 304 0.990467 14 H s
295 -0.939858 13 H s 305 0.786031 14 H s
236 -0.446308 10 C pz 139 -0.408491 6 C pz
13 0.382208 1 C pz 201 0.382645 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085240D-01
MO Center= 7.3D-02, -4.2D-01, -2.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.849804 8 N s 73 7.000761 3 C px
101 -7.023739 4 N s 43 5.530268 2 C s
14 -5.231414 1 C s 140 -5.228438 6 C s
237 -4.985937 10 C s 120 -4.131711 5 H s
45 4.081781 2 C py 217 3.178111 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127177D-01
MO Center= 7.5D-02, -5.2D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.879119 14 H s 295 -2.697897 13 H s
240 2.669377 10 C pz 143 -1.677110 6 C pz
17 1.660125 1 C pz 46 -1.540198 2 C pz
75 0.891800 3 C pz 14 -0.571927 1 C s
269 -0.450291 11 O pz 43 0.434962 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141639D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.054946 1 C s 43 -9.377393 2 C s
238 -6.300742 10 C px 285 -4.032020 12 H s
237 3.901530 10 C s 217 3.745289 9 H s
198 3.659901 8 N s 45 3.511458 2 C py
295 -2.633233 13 H s 305 -2.503939 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198457D-01
MO Center= 2.8D-01, 3.4D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.180148 1 C s 140 -7.469221 6 C s
73 6.131323 3 C px 237 4.637891 10 C s
141 4.296210 6 C px 142 -4.240204 6 C py
74 3.412365 3 C py 72 2.843490 3 C s
315 -2.681109 15 H s 266 -2.165945 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223283D-01
MO Center= -1.1D+00, 5.8D-01, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.575351 1 C pz 295 -4.235369 13 H s
305 4.172243 14 H s 46 -1.450033 2 C pz
43 -1.228383 2 C s 143 1.168362 6 C pz
75 -0.907214 3 C pz 304 0.843904 14 H s
294 -0.831186 13 H s 140 0.664516 6 C s
Vector 55 Occ=0.000000D+00 E= 1.266791D-01
MO Center= -3.3D-01, -4.0D-01, 4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.494495 2 C s 14 -13.812864 1 C s
238 9.514862 10 C px 45 -9.225997 2 C py
44 -7.662728 2 C px 142 5.404234 6 C py
72 4.615782 3 C s 15 -4.332691 1 C px
285 -3.827398 12 H s 237 -3.258802 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334905D-01
MO Center= 1.6D-01, -2.1D-01, -2.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.372472 1 C s 140 -7.639774 6 C s
315 4.399540 15 H s 141 4.352445 6 C px
73 4.328424 3 C px 237 4.106159 10 C s
120 -3.540057 5 H s 238 3.376034 10 C px
16 -3.207894 1 C py 305 -2.992996 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417768D-01
MO Center= 8.5D-02, 8.8D-01, 1.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.888795 2 C s 14 -11.123201 1 C s
315 -8.834128 15 H s 72 8.688811 3 C s
74 5.495428 3 C py 103 -5.353722 4 N py
217 -4.143454 9 H s 68 -3.923686 3 C s
142 -3.663009 6 C py 285 3.450851 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442095D-01
MO Center= -9.9D-01, -4.7D-02, 6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.751027 2 C pz 240 -3.564692 10 C pz
75 -3.226017 3 C pz 17 -2.490228 1 C pz
143 0.719992 6 C pz 44 0.616369 2 C px
42 -0.449708 2 C pz 295 0.387537 13 H s
305 -0.344677 14 H s 269 0.285258 11 O pz
Vector 59 Occ=0.000000D+00 E= 1.532928D-01
MO Center= -1.4D+00, 4.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.451708 2 C s 14 11.745270 1 C s
140 7.793493 6 C s 285 -6.686362 12 H s
16 4.796819 1 C py 73 4.637881 3 C px
72 -4.438934 3 C s 315 3.903642 15 H s
101 -3.098696 4 N s 237 2.866589 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616666D-01
MO Center= -9.2D-01, 7.9D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.987574 12 H s 43 6.908039 2 C s
315 6.589322 15 H s 74 -6.441615 3 C py
14 -5.691010 1 C s 140 -5.485702 6 C s
15 -4.883545 1 C px 142 -4.093922 6 C py
101 3.850813 4 N s 102 3.586020 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728636D-01
MO Center= -6.7D-01, -2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.894833 2 C s 14 -21.279883 1 C s
44 -11.428237 2 C px 237 -10.395685 10 C s
239 -6.742977 10 C py 15 -5.870080 1 C px
140 5.616049 6 C s 72 5.486718 3 C s
142 -5.426462 6 C py 74 -4.110945 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738222D-01
MO Center= -1.5D+00, 1.2D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.351947 14 H s 295 5.062350 13 H s
43 4.514224 2 C s 17 -4.122603 1 C pz
14 -3.682350 1 C s 44 -2.231376 2 C px
104 -2.024958 4 N pz 46 1.982146 2 C pz
237 -1.915191 10 C s 240 -1.884820 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810279D-01
MO Center= -5.0D-01, -1.3D-01, -8.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.324470 1 C s 43 -11.349246 2 C s
238 8.726229 10 C px 45 7.234577 2 C py
198 -6.959654 8 N s 15 6.287335 1 C px
16 -5.874050 1 C py 237 5.204668 10 C s
285 5.116664 12 H s 142 -3.683200 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963216D-01
MO Center= -5.1D-01, 4.0D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.604401 2 C s 14 39.047857 1 C s
44 21.635262 2 C px 237 20.204211 10 C s
15 8.752398 1 C px 45 7.100122 2 C py
238 -6.678199 10 C px 72 -6.548571 3 C s
239 6.440284 10 C py 101 -4.990170 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979783D-01
MO Center= 4.7D-01, 4.5D-01, -3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.551407 4 N s 140 -7.376671 6 C s
198 6.922809 8 N s 14 -6.198837 1 C s
136 -5.209047 6 C s 43 5.025763 2 C s
73 -4.731069 3 C px 74 4.446844 3 C py
315 -4.156719 15 H s 39 3.151529 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999379D-01
MO Center= -1.2D+00, 9.0D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.520656 1 C s 43 -4.535227 2 C s
44 2.474644 2 C px 237 2.401624 10 C s
294 -2.299988 13 H s 304 2.201758 14 H s
75 -2.024766 3 C pz 240 1.783475 10 C pz
104 1.637461 4 N pz 201 -1.570630 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055488D-01
MO Center= -1.4D+00, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.340441 1 C s 43 -67.298549 2 C s
237 31.678496 10 C s 44 29.068440 2 C px
15 14.782036 1 C px 72 -14.239488 3 C s
45 13.266747 2 C py 140 -11.561732 6 C s
239 5.300037 10 C py 199 5.143268 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117612D-01
MO Center= -1.7D-02, 2.7D-01, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.958935 6 C s 14 15.050039 1 C s
238 11.417270 10 C px 73 9.866809 3 C px
237 7.353517 10 C s 72 6.672322 3 C s
15 6.167897 1 C px 198 -6.084541 8 N s
74 5.947049 3 C py 102 5.655074 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126753D-01
MO Center= 8.7D-01, -1.3D-01, -6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.052114 8 N pz 46 2.615676 2 C pz
104 2.386174 4 N pz 240 -2.395741 10 C pz
143 -2.065126 6 C pz 75 -1.852505 3 C pz
295 1.551268 13 H s 14 -1.524510 1 C s
305 -1.411916 14 H s 17 -0.940542 1 C pz
Vector 70 Occ=0.000000D+00 E= 2.345144D-01
MO Center= 3.2D-02, 7.7D-01, 1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.826244 1 C s 43 -20.373251 2 C s
140 -17.199703 6 C s 73 8.509138 3 C px
44 6.757403 2 C px 45 6.747933 2 C py
15 6.615503 1 C px 72 -6.222397 3 C s
198 6.100374 8 N s 315 5.934379 15 H s
Vector 71 Occ=0.000000D+00 E= 2.408873D-01
MO Center= 1.0D-01, 9.9D-02, 4.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.063092 4 N s 74 5.856177 3 C py
315 -5.285212 15 H s 14 -5.104734 1 C s
73 -4.895308 3 C px 136 -3.984305 6 C s
45 -3.631057 2 C py 238 -2.391260 10 C px
198 2.182125 8 N s 233 -1.822163 10 C s
Vector 72 Occ=0.000000D+00 E= 2.437934D-01
MO Center= -4.9D-01, -1.3D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.622821 1 C s 43 -21.483189 2 C s
73 8.437010 3 C px 44 7.730060 2 C px
45 7.637281 2 C py 237 7.318852 10 C s
140 -6.571251 6 C s 200 -6.435823 8 N py
15 6.351949 1 C px 238 -5.974790 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610094D-01
MO Center= -7.7D-02, 3.7D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.936148 2 C s 14 -12.503669 1 C s
140 -8.711172 6 C s 238 6.766533 10 C px
198 -5.850706 8 N s 237 -5.667392 10 C s
74 -5.372760 3 C py 44 -4.595624 2 C px
285 4.281986 12 H s 72 3.843958 3 C s
Vector 74 Occ=0.000000D+00 E= 2.631128D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.263278 2 C pz 240 -2.002254 10 C pz
172 1.891419 7 O pz 143 -1.837872 6 C pz
17 -1.538127 1 C pz 295 1.277507 13 H s
269 1.238721 11 O pz 305 -1.217757 14 H s
201 1.049363 8 N pz 74 -0.520411 3 C py
Vector 75 Occ=0.000000D+00 E= 2.714930D-01
MO Center= 6.8D-01, -2.4D-01, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.676786 2 C s 14 -15.162143 1 C s
44 -12.200264 2 C px 198 9.822842 8 N s
237 -9.471910 10 C s 238 6.925849 10 C px
45 -6.440751 2 C py 101 -6.342011 4 N s
140 -5.604865 6 C s 73 5.111126 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865628D-01
MO Center= 8.6D-01, 7.0D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.238151 4 N s 198 -10.025566 8 N s
238 6.932937 10 C px 74 -6.189477 3 C py
72 -6.062238 3 C s 73 -5.350676 3 C px
315 5.207606 15 H s 43 -4.404004 2 C s
102 -3.630925 4 N px 103 3.634216 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982349D-01
MO Center= 5.0D-01, 8.5D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.949007 8 N s 74 -13.315449 3 C py
315 11.142678 15 H s 14 -9.612759 1 C s
103 8.758611 4 N py 237 -7.840508 10 C s
238 -6.005167 10 C px 45 4.801334 2 C py
119 -4.523732 5 H s 142 4.345410 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031506D-01
MO Center= -4.5D-01, -7.9D-01, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.390700 1 C s 238 8.962436 10 C px
198 -6.648024 8 N s 74 5.805961 3 C py
216 5.366237 9 H s 200 4.927755 8 N py
237 4.699517 10 C s 15 4.671161 1 C px
199 -4.456133 8 N px 239 4.416157 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043324D-01
MO Center= -2.1D-01, -1.3D+00, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.971599 3 C px 140 -9.874269 6 C s
14 9.309464 1 C s 101 -8.378487 4 N s
45 8.001271 2 C py 233 -6.108564 10 C s
239 -6.121410 10 C py 136 -5.716388 6 C s
200 5.455401 8 N py 141 5.314736 6 C px
Vector 80 Occ=0.000000D+00 E= 3.177962D-01
MO Center= 9.5D-02, -8.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.247243 2 C px 43 -4.919812 2 C s
101 -4.464289 4 N s 240 -4.172251 10 C pz
140 -3.892388 6 C s 14 3.702319 1 C s
10 -3.334287 1 C s 103 -3.003527 4 N py
119 2.762204 5 H s 15 2.741266 1 C px
Vector 81 Occ=0.000000D+00 E= 3.187159D-01
MO Center= -2.0D-01, -1.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.850591 2 C px 43 -8.221798 2 C s
101 -6.644337 4 N s 140 -5.612809 6 C s
14 5.379998 1 C s 10 -5.145521 1 C s
103 -4.866532 4 N py 119 4.501852 5 H s
15 4.116395 1 C px 237 3.695599 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283965D-01
MO Center= 1.4D-01, 1.4D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.399401 1 C s 43 -16.812317 2 C s
237 9.342579 10 C s 142 7.847966 6 C py
199 6.509106 8 N px 72 -5.547334 3 C s
102 -5.238612 4 N px 39 -4.355571 2 C s
10 3.876998 1 C s 103 -3.847832 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412330D-01
MO Center= 1.2D+00, -8.8D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.524843 1 C s 140 -25.902374 6 C s
43 -22.485561 2 C s 44 19.549424 2 C px
237 18.437660 10 C s 141 11.133167 6 C px
15 6.631381 1 C px 45 5.578919 2 C py
39 -4.451558 2 C s 238 4.223337 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575123D-01
MO Center= 3.4D-01, -9.2D-02, -2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.850338 2 C s 14 -15.096177 1 C s
238 12.164999 10 C px 72 7.973968 3 C s
140 -6.662844 6 C s 102 5.807502 4 N px
44 -5.725117 2 C px 200 5.418819 8 N py
169 -5.338500 7 O s 74 5.232485 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645212D-01
MO Center= -5.0D-01, -4.7D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.900881 11 O s 74 7.746587 3 C py
200 -7.157695 8 N py 14 6.810057 1 C s
198 5.634350 8 N s 103 -5.552078 4 N py
45 -5.487020 2 C py 216 -5.373255 9 H s
237 5.006131 10 C s 142 4.920807 6 C py
Vector 86 Occ=0.000000D+00 E= 3.702184D-01
MO Center= 1.5D-01, -3.0D-01, -7.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.387384 2 C s 14 -14.899009 1 C s
103 -9.737350 4 N py 44 -9.358044 2 C px
200 -8.310850 8 N py 237 -7.858752 10 C s
45 -6.540809 2 C py 238 6.210262 10 C px
72 5.757432 3 C s 198 -5.355254 8 N s
Vector 87 Occ=0.000000D+00 E= 3.958972D-01
MO Center= 2.5D-01, -2.4D-01, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.189535 2 C s 74 -6.929452 3 C py
169 -5.994018 7 O s 73 5.658817 3 C px
315 5.544807 15 H s 44 -5.376294 2 C px
239 -5.055298 10 C py 266 -4.644230 11 O s
198 3.872525 8 N s 39 -3.701559 2 C s
Vector 88 Occ=0.000000D+00 E= 4.206377D-01
MO Center= 2.7D-01, -4.2D-01, 3.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.201188 2 C s 14 36.817114 1 C s
44 17.489981 2 C px 237 16.586954 10 C s
169 10.600388 7 O s 72 -9.577154 3 C s
15 8.054470 1 C px 140 -7.828392 6 C s
45 6.661012 2 C py 266 -5.888749 11 O s
Vector 89 Occ=0.000000D+00 E= 4.237902D-01
MO Center= -2.0D+00, 5.0D-01, 9.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.677395 2 C s 14 -5.117223 1 C s
17 -3.132363 1 C pz 44 -2.506306 2 C px
237 -2.317655 10 C s 305 -2.083060 14 H s
295 1.990958 13 H s 294 1.885840 13 H s
304 -1.876245 14 H s 72 1.509157 3 C s
Vector 90 Occ=0.000000D+00 E= 4.477878D-01
MO Center= -7.3D-01, 4.4D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.049886 2 C s 14 -9.417605 1 C s
68 -8.777513 3 C s 233 8.811440 10 C s
72 6.625145 3 C s 101 6.453071 4 N s
198 -5.597596 8 N s 39 5.391410 2 C s
44 -5.235141 2 C px 103 -4.853201 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539561D-01
MO Center= -1.1D+00, -2.0D-01, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.338960 1 C s 43 -47.293626 2 C s
237 23.389161 10 C s 44 20.401993 2 C px
140 -11.921116 6 C s 15 11.344532 1 C px
45 10.841737 2 C py 39 9.399327 2 C s
72 -7.893070 3 C s 68 -7.193023 3 C s
Vector 92 Occ=0.000000D+00 E= 4.618325D-01
MO Center= 6.3D-01, 2.2D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.308841 3 C s 199 7.671002 8 N px
233 7.249308 10 C s 10 -5.512457 1 C s
102 4.420490 4 N px 73 4.251647 3 C px
119 -3.930607 5 H s 266 3.924282 11 O s
40 -3.728545 2 C px 140 -3.539007 6 C s
Vector 93 Occ=0.000000D+00 E= 4.710764D-01
MO Center= -1.1D+00, 4.3D-01, 6.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.943569 1 C pz 295 -1.454243 13 H s
305 1.319154 14 H s 294 -0.979357 13 H s
304 0.906205 14 H s 68 -0.861149 3 C s
75 -0.780743 3 C pz 13 -0.690580 1 C pz
293 0.609870 13 H s 152 0.565064 6 C dxz
Vector 94 Occ=0.000000D+00 E= 4.877670D-01
MO Center= -2.0D+00, 8.7D-03, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.027327 1 C s 43 -12.398669 2 C s
136 -6.775583 6 C s 238 -6.785050 10 C px
266 -5.787510 11 O s 237 5.263063 10 C s
233 4.924139 10 C s 16 4.648770 1 C py
44 4.500642 2 C px 285 -4.376730 12 H s
Vector 95 Occ=0.000000D+00 E= 5.079161D-01
MO Center= -6.5D-01, 2.5D-01, 8.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.756377 2 C s 39 6.250429 2 C s
102 3.914566 4 N px 140 -3.901725 6 C s
238 3.872805 10 C px 73 3.742654 3 C px
69 3.574539 3 C px 101 -3.225888 4 N s
44 -3.199949 2 C px 41 2.988890 2 C py
Vector 96 Occ=0.000000D+00 E= 5.183203D-01
MO Center= -1.7D+00, 8.3D-02, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.310828 2 C pz 17 -2.371166 1 C pz
13 2.302202 1 C pz 305 -2.104022 14 H s
295 2.052169 13 H s 240 -1.647838 10 C pz
304 1.625215 14 H s 294 -1.339299 13 H s
42 -0.859034 2 C pz 75 -0.863121 3 C pz
Vector 97 Occ=0.000000D+00 E= 5.237420D-01
MO Center= -9.6D-01, 1.2D+00, 3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.771219 3 C pz 304 1.435187 14 H s
294 -1.327011 13 H s 43 1.271901 2 C s
75 -1.132220 3 C pz 14 -1.107098 1 C s
13 0.873273 1 C pz 67 -0.739281 3 C pz
143 0.740411 6 C pz 17 0.598893 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.301596D-01
MO Center= -4.7D-01, 1.2D-01, 2.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.061144 2 C s 14 -18.596489 1 C s
44 -11.705590 2 C px 136 -10.038172 6 C s
237 -9.021260 10 C s 45 -6.753494 2 C py
140 -6.533955 6 C s 200 6.554595 8 N py
101 6.453291 4 N s 198 6.463919 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362059D-01
MO Center= -5.4D-01, 8.8D-01, 6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.411447 10 C s 73 -9.084544 3 C px
101 8.550353 4 N s 140 7.866412 6 C s
68 -7.469430 3 C s 198 -7.314689 8 N s
136 6.210407 6 C s 314 -4.921126 15 H s
45 -4.738930 2 C py 103 4.652369 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573963D-01
MO Center= -2.2D+00, 7.8D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.354785 2 C s 10 -19.188769 1 C s
14 -18.975859 1 C s 237 -10.074343 10 C s
44 -8.138208 2 C px 101 -6.119503 4 N s
72 6.049217 3 C s 6 5.982143 1 C s
68 5.053081 3 C s 239 -4.837640 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659993D-01
MO Center= -2.2D-01, -1.2D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.056468 2 C s 14 -11.699203 1 C s
101 -10.050232 4 N s 44 -9.450053 2 C px
198 -8.672978 8 N s 238 7.809872 10 C px
68 6.369483 3 C s 72 6.288851 3 C s
233 5.852329 10 C s 200 5.603317 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734472D-01
MO Center= -7.8D-01, -3.8D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.085984 1 C pz 295 2.033433 13 H s
305 -1.937412 14 H s 304 1.437237 14 H s
236 1.368684 10 C pz 294 -1.227169 13 H s
46 -1.129350 2 C pz 139 -1.067689 6 C pz
17 -0.796358 1 C pz 28 -0.739035 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.838851D-01
MO Center= -4.8D-01, -6.3D-02, 2.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.456484 1 C pz 46 -1.621676 2 C pz
139 1.572683 6 C pz 304 1.490766 14 H s
294 -1.428246 13 H s 305 -1.309384 14 H s
295 1.266836 13 H s 75 0.942896 3 C pz
240 0.933854 10 C pz 303 0.877965 14 H s
Vector 104 Occ=0.000000D+00 E= 5.916626D-01
MO Center= -1.3D+00, -1.3D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.205260 10 C s 198 -7.996565 8 N s
39 -6.915288 2 C s 12 3.343960 1 C py
136 3.227596 6 C s 238 2.944245 10 C px
229 -2.835473 10 C s 194 -2.648989 8 N s
140 2.245324 6 C s 284 -2.119033 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002384D-01
MO Center= -7.8D-01, 1.7D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.105838 3 C s 74 10.613678 3 C py
101 -8.420221 4 N s 14 7.727407 1 C s
237 7.756083 10 C s 140 7.256155 6 C s
43 -7.217319 2 C s 314 -6.892561 15 H s
315 -6.386951 15 H s 136 5.537008 6 C s
Vector 106 Occ=0.000000D+00 E= 6.113704D-01
MO Center= 1.9D-01, 2.1D-01, -8.7D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.498293 10 C pz 139 1.210770 6 C pz
42 -0.782511 2 C pz 14 0.716244 1 C s
43 -0.667138 2 C s 104 -0.657883 4 N pz
154 0.657128 6 C dyz 136 0.611333 6 C s
201 -0.527763 8 N pz 84 -0.515679 3 C dxz
Vector 107 Occ=0.000000D+00 E= 6.141272D-01
MO Center= -4.9D-01, 1.1D-01, 3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.750643 6 C s 14 15.493058 1 C s
43 -15.490907 2 C s 39 -9.671505 2 C s
198 -8.176247 8 N s 237 7.877166 10 C s
10 7.220568 1 C s 45 6.296430 2 C py
101 -5.749905 4 N s 44 5.335107 2 C px
Vector 108 Occ=0.000000D+00 E= 6.236698D-01
MO Center= -8.1D-01, 3.3D-01, 4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.047159 2 C pz 42 1.861266 2 C pz
236 -1.194672 10 C pz 17 0.916745 1 C pz
240 0.806633 10 C pz 13 -0.793099 1 C pz
75 0.792803 3 C pz 43 0.773423 2 C s
14 -0.602872 1 C s 249 0.602731 10 C dxz
Vector 109 Occ=0.000000D+00 E= 6.323451D-01
MO Center= 8.4D-01, 4.8D-01, -2.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.579653 2 C s 14 -13.932249 1 C s
199 -8.462757 8 N px 136 -8.353445 6 C s
102 7.734249 4 N px 237 -7.356348 10 C s
142 -7.242164 6 C py 44 -7.139404 2 C px
72 6.935462 3 C s 198 -5.881754 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414609D-01
MO Center= 7.4D-01, 2.6D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.451289 6 C s 39 9.952287 2 C s
10 -9.836122 1 C s 14 -8.257210 1 C s
140 7.688869 6 C s 169 -5.749992 7 O s
132 -5.621210 6 C s 238 -4.100018 10 C px
200 -3.549232 8 N py 304 3.405284 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568333D-01
MO Center= 1.6D-01, 1.1D-01, -1.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.247617 10 C s 43 12.671980 2 C s
68 9.016936 3 C s 101 -7.966829 4 N s
238 7.032026 10 C px 72 5.003166 3 C s
198 -4.504840 8 N s 229 -4.422507 10 C s
44 -4.392026 2 C px 199 4.143303 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692531D-01
MO Center= -5.9D-01, -2.7D-01, 4.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.385413 2 C s 10 9.322256 1 C s
266 -6.361830 11 O s 74 5.801599 3 C py
233 5.774328 10 C s 40 4.739848 2 C px
45 -3.993011 2 C py 68 3.939046 3 C s
234 -3.763340 10 C px 314 -3.642557 15 H s
Vector 113 Occ=0.000000D+00 E= 6.842131D-01
MO Center= -5.1D-01, -1.1D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.486147 10 C s 39 11.014932 2 C s
14 -7.018272 1 C s 200 6.687307 8 N py
44 6.540080 2 C px 103 6.247037 4 N py
119 -5.711259 5 H s 140 -5.086109 6 C s
40 4.872831 2 C px 216 4.879869 9 H s
Vector 114 Occ=0.000000D+00 E= 6.913650D-01
MO Center= 4.1D-01, 9.0D-01, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.554680 2 C pz 13 -1.310611 1 C pz
39 -1.315976 2 C s 233 1.213816 10 C s
304 -1.078098 14 H s 104 -1.046405 4 N pz
75 0.903272 3 C pz 44 -0.833780 2 C px
126 0.752032 5 H pz 68 0.723523 3 C s
Vector 115 Occ=0.000000D+00 E= 6.962749D-01
MO Center= -4.1D-01, 2.8D-01, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.382919 8 N py 216 7.842815 9 H s
68 7.299190 3 C s 238 6.707680 10 C px
103 6.619306 4 N py 119 -6.201068 5 H s
10 -5.701429 1 C s 44 -5.566311 2 C px
101 5.591195 4 N s 198 -5.162866 8 N s
Vector 116 Occ=0.000000D+00 E= 7.109105D-01
MO Center= 3.1D-01, -6.1D-01, -4.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.836106 2 C pz 201 1.718095 8 N pz
240 -1.549983 10 C pz 198 -1.273363 8 N s
139 -1.038783 6 C pz 17 -0.975396 1 C pz
13 0.956929 1 C pz 295 0.851001 13 H s
68 0.820573 3 C s 39 -0.802763 2 C s
Vector 117 Occ=0.000000D+00 E= 7.122079D-01
MO Center= 3.4D-01, -1.1D-01, -6.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.727227 8 N s 39 7.821178 2 C s
140 -6.465717 6 C s 68 -5.594569 3 C s
41 5.407959 2 C py 101 -5.433353 4 N s
97 -4.713138 4 N s 70 4.658657 3 C py
10 -3.937791 1 C s 138 3.809427 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351011D-01
MO Center= 7.7D-01, 2.7D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.713632 1 C s 43 -18.312294 2 C s
140 -13.663323 6 C s 237 12.868951 10 C s
44 11.243863 2 C px 198 -6.687642 8 N s
101 6.378527 4 N s 233 6.357607 10 C s
15 5.366575 1 C px 68 5.339334 3 C s
Vector 119 Occ=0.000000D+00 E= 7.512096D-01
MO Center= 8.4D-02, -6.4D-02, -7.9D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.079466 2 C s 68 -12.742350 3 C s
43 12.290537 2 C s 198 -7.481016 8 N s
40 7.396135 2 C px 103 -7.381914 4 N py
97 6.889026 4 N s 235 -6.708578 10 C py
72 5.888158 3 C s 74 5.760424 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710131D-01
MO Center= 3.9D-01, 8.4D-03, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.228866 2 C pz 201 1.143244 8 N pz
240 -1.079987 10 C pz 17 -1.066762 1 C pz
154 0.971610 6 C dyz 236 -0.805443 10 C pz
295 0.791102 13 H s 305 -0.789263 14 H s
251 0.672575 10 C dyz 71 -0.655636 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.777689D-01
MO Center= 3.4D-01, 1.2D+00, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.092985 4 N pz 100 -1.158049 4 N pz
42 1.101981 2 C pz 75 -1.068489 3 C pz
71 -1.027189 3 C pz 143 -0.898688 6 C pz
236 -0.755229 10 C pz 13 -0.739424 1 C pz
201 0.735773 8 N pz 96 0.679890 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918500D-01
MO Center= 4.6D-01, 6.4D-01, -1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.424333 8 N s 101 14.258028 4 N s
68 -9.867928 3 C s 103 -8.782593 4 N py
97 -8.135390 4 N s 233 5.936001 10 C s
45 -5.842681 2 C py 199 5.411738 8 N px
119 5.359294 5 H s 70 5.232300 3 C py
Vector 123 Occ=0.000000D+00 E= 8.105799D-01
MO Center= 1.3D-01, -3.1D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.987571 1 C s 43 -5.263239 2 C s
10 -3.092236 1 C s 39 2.727194 2 C s
44 2.714784 2 C px 101 -2.643605 4 N s
237 2.519007 10 C s 97 1.981776 4 N s
233 -1.890258 10 C s 40 -1.832332 2 C px
Vector 124 Occ=0.000000D+00 E= 8.121049D-01
MO Center= -2.0D-01, 4.5D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.893683 1 C s 43 -15.850107 2 C s
39 9.573996 2 C s 10 -9.379480 1 C s
44 8.163513 2 C px 237 8.050586 10 C s
101 -7.550433 4 N s 97 6.133787 4 N s
233 -5.954196 10 C s 136 -5.475828 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336483D-01
MO Center= -1.6D+00, 2.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.772701 2 C pz 84 0.741909 3 C dxz
249 0.743962 10 C dxz 233 -0.731894 10 C s
86 0.612598 3 C dyz 152 0.566684 6 C dxz
101 -0.559107 4 N s 310 -0.520640 14 H py
198 0.505843 8 N s 97 0.500858 4 N s
Vector 126 Occ=0.000000D+00 E= 8.406710D-01
MO Center= -2.4D-01, 1.2D-01, 1.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.363607 2 C s 233 -10.799383 10 C s
140 -6.284188 6 C s 14 6.251152 1 C s
10 -4.900763 1 C s 97 4.634288 4 N s
73 4.286669 3 C px 41 -3.867029 2 C py
169 -3.819027 7 O s 200 3.816146 8 N py
Vector 127 Occ=0.000000D+00 E= 8.585281D-01
MO Center= -2.8D-01, 6.0D-01, 1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.845033 1 C s 69 -6.952275 3 C px
39 -6.519676 2 C s 138 5.985855 6 C py
234 5.539701 10 C px 198 5.474087 8 N s
41 -5.018220 2 C py 98 -4.543081 4 N px
40 4.167097 2 C px 43 4.047881 2 C s
Vector 128 Occ=0.000000D+00 E= 8.930814D-01
MO Center= -6.9D-01, 2.5D-01, 1.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.913606 6 C dxz 194 -0.913145 8 N s
100 0.878562 4 N pz 10 0.762786 1 C s
249 -0.643159 10 C dxz 104 -0.638453 4 N pz
84 -0.612120 3 C dxz 14 -0.599600 1 C s
291 -0.533334 12 H pz 266 0.397089 11 O s
Vector 129 Occ=0.000000D+00 E= 9.024594D-01
MO Center= 1.0D-01, -1.1D-01, 9.0D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.839142 8 N s 10 8.536096 1 C s
97 7.834447 4 N s 266 6.009140 11 O s
262 5.599701 11 O s 235 5.546807 10 C py
233 -4.977053 10 C s 39 -4.572888 2 C s
138 -4.432050 6 C py 234 4.205676 10 C px
Vector 130 Occ=0.000000D+00 E= 9.174690D-01
MO Center= -4.0D-01, -9.3D-02, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.304686 8 N s 14 5.946690 1 C s
138 4.504267 6 C py 43 -4.195897 2 C s
237 4.026055 10 C s 97 -3.675181 4 N s
233 -3.616058 10 C s 40 3.502373 2 C px
234 -3.460588 10 C px 199 3.097926 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470459D-01
MO Center= 8.8D-02, -2.7D-01, -7.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.267406 1 C s 43 -12.962409 2 C s
194 12.331316 8 N s 39 -9.768061 2 C s
234 -8.783306 10 C px 136 -7.677164 6 C s
137 7.513477 6 C px 140 -6.914728 6 C s
44 6.875474 2 C px 10 6.669511 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674219D-01
MO Center= -1.2D+00, 5.2D-01, 9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.929037 2 C pz 71 -1.515311 3 C pz
86 1.303863 3 C dyz 100 1.099631 4 N pz
236 -0.821684 10 C pz 13 -0.809081 1 C pz
197 0.579933 8 N pz 293 0.569964 13 H s
303 -0.572209 14 H s 17 0.537434 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926183D-01
MO Center= -8.6D-02, 2.4D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.002791 8 N pz 71 1.311109 3 C pz
154 1.308742 6 C dyz 100 -1.101293 4 N pz
13 0.935286 1 C pz 68 0.932972 3 C s
28 -0.897985 1 C dyz 249 -0.898886 10 C dxz
321 -0.798395 15 H pz 303 0.750043 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990015D-01
MO Center= -5.9D-01, 7.0D-01, 4.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.913569 3 C s 97 -10.885727 4 N s
40 -9.390046 2 C px 39 -6.625630 2 C s
234 5.648564 10 C px 41 -5.204080 2 C py
43 5.022335 2 C s 70 -4.949039 3 C py
14 -4.166840 1 C s 169 -4.042810 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019302D+00
MO Center= -6.4D-01, 4.0D-01, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.297295 10 C s 10 -8.171194 1 C s
97 -6.837540 4 N s 40 -6.652991 2 C px
136 6.560544 6 C s 69 6.325708 3 C px
41 6.223489 2 C py 68 5.673112 3 C s
235 4.292864 10 C py 102 3.332430 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047061D+00
MO Center= -7.4D-01, 9.0D-02, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.085228 2 C px 10 2.902012 1 C s
233 -2.545336 10 C s 194 2.038517 8 N s
68 -1.989478 3 C s 235 -1.716040 10 C py
251 1.634699 10 C dyz 42 -1.502166 2 C pz
39 1.414669 2 C s 70 1.270993 3 C py
Vector 137 Occ=0.000000D+00 E= 1.048648D+00
MO Center= -1.1D+00, -1.1D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.747408 2 C px 10 9.105853 1 C s
233 -7.902451 10 C s 194 6.409802 8 N s
68 -5.870491 3 C s 235 -4.923595 10 C py
39 4.121690 2 C s 70 4.132809 3 C py
43 -3.668069 2 C s 169 3.491299 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066608D+00
MO Center= 2.7D-01, -2.2D-01, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.772429 1 C pz 100 -1.450997 4 N pz
42 -1.199810 2 C pz 197 -1.104800 8 N pz
168 1.015728 7 O pz 265 0.971352 11 O pz
71 0.858466 3 C pz 139 0.840662 6 C pz
172 -0.844564 7 O pz 152 -0.828106 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094615D+00
MO Center= 4.0D-01, 3.7D-01, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.553600 3 C s 40 -6.471673 2 C px
266 6.023566 11 O s 10 -5.763824 1 C s
70 -5.660885 3 C py 39 -5.496956 2 C s
169 -5.219048 7 O s 238 5.081453 10 C px
140 -4.858107 6 C s 235 4.843515 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105581D+00
MO Center= 3.6D-01, -6.1D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.288536 6 C s 39 -5.997826 2 C s
235 4.224177 10 C py 266 3.428575 11 O s
169 -3.003719 7 O s 141 2.627328 6 C px
196 -2.372817 8 N py 140 -2.333672 6 C s
239 2.222613 10 C py 41 2.181591 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109901D+00
MO Center= -8.6D-01, 1.5D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.288499 1 C pz 293 -1.519447 13 H s
303 1.479415 14 H s 100 1.402103 4 N pz
28 -1.326036 1 C dyz 17 -1.067353 1 C pz
265 0.899193 11 O pz 240 0.868459 10 C pz
152 0.839186 6 C dxz 86 -0.801210 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116863D+00
MO Center= 6.3D-01, 2.5D-01, -4.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.564610 10 C s 39 -8.055559 2 C s
235 4.406573 10 C py 40 -4.230427 2 C px
41 4.021828 2 C py 43 -3.744926 2 C s
262 -3.296041 11 O s 10 -3.244683 1 C s
165 2.808979 7 O s 198 -2.659308 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123528D+00
MO Center= -2.2D-02, 6.2D-01, 5.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.170466 1 C pz 168 -1.097606 7 O pz
84 1.055942 3 C dxz 100 -1.027578 4 N pz
26 1.008122 1 C dxz 86 -0.930857 3 C dyz
42 -0.843234 2 C pz 68 0.792614 3 C s
46 0.786973 2 C pz 304 0.775675 14 H s
Vector 144 Occ=0.000000D+00 E= 1.135622D+00
MO Center= -4.0D-02, -2.1D-01, 2.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.473562 3 C s 43 6.426837 2 C s
41 -5.804624 2 C py 233 -5.601781 10 C s
39 -5.273320 2 C s 235 -5.168703 10 C py
70 -4.745380 3 C py 136 4.509684 6 C s
14 -4.133887 1 C s 99 4.013233 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140573D+00
MO Center= -2.0D-01, -1.0D+00, -2.1D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.360408 10 C s 136 9.176679 6 C s
194 -8.372227 8 N s 97 -8.086118 4 N s
266 -5.172980 11 O s 39 -4.847774 2 C s
137 -4.488216 6 C px 196 -3.660533 8 N py
41 3.503788 2 C py 43 3.490804 2 C s
Vector 146 Occ=0.000000D+00 E= 1.172401D+00
MO Center= 1.1D+00, 7.8D-02, -7.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.432173 7 O pz 240 -1.335076 10 C pz
197 1.300584 8 N pz 139 -1.196698 6 C pz
46 1.167560 2 C pz 13 0.986516 1 C pz
172 -0.977192 7 O pz 100 0.955697 4 N pz
143 0.922853 6 C pz 249 -0.782519 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180177D+00
MO Center= 1.1D+00, 3.9D-02, -9.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.206126 2 C s 43 5.451652 2 C s
41 5.080547 2 C py 233 -4.415600 10 C s
194 4.343796 8 N s 69 4.221077 3 C px
73 3.661966 3 C px 169 -3.616531 7 O s
142 -3.459468 6 C py 102 3.346975 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189960D+00
MO Center= -6.3D-01, 3.3D-01, 7.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.249360 1 C s 43 -19.582244 2 C s
136 -9.777813 6 C s 237 8.961068 10 C s
39 8.817163 2 C s 44 8.209212 2 C px
10 7.793503 1 C s 97 7.636221 4 N s
165 7.042371 7 O s 233 -6.793935 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190467D+00
MO Center= -1.0D+00, -1.1D+00, 5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.065104 1 C s 43 -3.049701 2 C s
13 2.520174 1 C pz 42 -1.614403 2 C pz
265 -1.583611 11 O pz 240 -1.501829 10 C pz
17 -1.470107 1 C pz 197 -1.435523 8 N pz
237 1.432597 10 C s 44 1.362922 2 C px
Vector 150 Occ=0.000000D+00 E= 1.216470D+00
MO Center= -1.9D-01, 3.2D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.462498 2 C s 14 20.863473 1 C s
136 11.194904 6 C s 237 10.435778 10 C s
44 9.477052 2 C px 97 -8.301026 4 N s
194 -7.215819 8 N s 233 6.793133 10 C s
10 5.890328 1 C s 262 -5.366911 11 O s
Vector 151 Occ=0.000000D+00 E= 1.230097D+00
MO Center= -1.1D+00, -3.5D-01, 7.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.546293 2 C s 233 14.330777 10 C s
14 -12.514005 1 C s 10 -9.082562 1 C s
44 -7.105219 2 C px 41 6.943903 2 C py
235 6.956083 10 C py 237 -6.594193 10 C s
40 -5.455527 2 C px 238 5.048004 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234124D+00
MO Center= -9.4D-01, 1.5D-01, 2.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.152019 2 C s 43 3.053473 2 C s
233 -2.768276 10 C s 14 -2.533793 1 C s
136 -1.743309 6 C s 57 1.624745 2 C dyz
44 -1.368426 2 C px 68 -1.366992 3 C s
86 1.331561 3 C dyz 237 -1.318763 10 C s
Vector 153 Occ=0.000000D+00 E= 1.239040D+00
MO Center= -3.9D-01, 7.9D-02, 6.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.185956 2 C s 39 19.514364 2 C s
14 -17.298265 1 C s 233 -15.730610 10 C s
136 -13.120793 6 C s 97 9.568749 4 N s
44 -8.976646 2 C px 237 -8.940580 10 C s
68 -6.920683 3 C s 70 6.672369 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256119D+00
MO Center= -7.0D-01, 2.0D-01, 4.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.128251 10 C s 39 9.816734 2 C s
43 -7.127652 2 C s 68 -6.008741 3 C s
14 5.918198 1 C s 41 -5.207439 2 C py
235 -4.474655 10 C py 44 3.951957 2 C px
64 3.452932 3 C s 97 -3.340970 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276043D+00
MO Center= -6.7D-01, 7.1D-01, 6.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.554789 3 C s 39 -12.558650 2 C s
70 -10.658310 3 C py 194 -10.382958 8 N s
40 -9.929994 2 C px 41 -9.608209 2 C py
101 -9.169984 4 N s 97 -9.030294 4 N s
234 6.364695 10 C px 98 6.149334 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281374D+00
MO Center= -6.4D-01, -1.3D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.930507 2 C s 43 6.605190 2 C s
136 -6.560337 6 C s 262 -6.214433 11 O s
233 6.045384 10 C s 97 -5.978247 4 N s
69 5.893303 3 C px 98 5.864689 4 N px
140 -5.735975 6 C s 238 5.658121 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303138D+00
MO Center= -1.0D+00, -5.1D-02, 7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.168081 1 C pz 55 1.616968 2 C dxz
57 -1.305975 2 C dyz 304 1.157877 14 H s
294 -1.055782 13 H s 210 0.813458 8 N dxz
251 -0.814410 10 C dyz 86 0.732146 3 C dyz
28 0.713117 1 C dyz 291 -0.711376 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313664D+00
MO Center= -7.2D-01, -2.2D-01, 4.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.869518 2 C s 136 -10.306825 6 C s
233 9.409067 10 C s 194 7.325593 8 N s
68 -5.525296 3 C s 196 5.093159 8 N py
235 -4.930800 10 C py 262 -4.503371 11 O s
43 4.048339 2 C s 70 3.780510 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340915D+00
MO Center= -5.7D-01, 3.9D-01, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.546857 10 C s 43 10.960525 2 C s
68 -8.345056 3 C s 41 7.334912 2 C py
136 -5.923623 6 C s 165 5.456285 7 O s
14 -5.219972 1 C s 103 -4.666552 4 N py
44 -4.342594 2 C px 69 4.317554 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351939D+00
MO Center= 1.1D-01, 1.4D-01, -8.2D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.127976 2 C s 138 -5.516254 6 C py
69 4.882903 3 C px 41 4.754041 2 C py
99 -4.695088 4 N py 137 4.369935 6 C px
199 -4.351315 8 N px 98 4.215229 4 N px
233 -4.127732 10 C s 10 -3.824967 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373433D+00
MO Center= -2.6D-01, -4.8D-02, 1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.293430 1 C dyz 26 -1.235418 1 C dxz
212 -1.237386 8 N dyz 136 1.083698 6 C s
46 -1.025833 2 C pz 43 -0.964288 2 C s
17 0.953610 1 C pz 210 -0.872043 8 N dxz
262 0.853404 11 O s 291 -0.806186 12 H pz
Vector 162 Occ=0.000000D+00 E= 1.380009D+00
MO Center= -2.9D-01, 5.7D-01, 2.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.681066 6 C s 43 -9.127991 2 C s
262 7.827874 11 O s 233 6.836253 10 C s
235 6.679518 10 C py 68 -5.095990 3 C s
14 4.917770 1 C s 165 -4.561345 7 O s
40 -4.182403 2 C px 39 3.909468 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397411D+00
MO Center= 4.2D-01, 9.7D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.268881 3 C s 233 -9.069844 10 C s
119 -6.150601 5 H s 102 5.557544 4 N px
195 -5.371152 8 N px 234 -4.087990 10 C px
199 -3.723918 8 N px 64 -3.348342 3 C s
98 3.358544 4 N px 103 3.354944 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412590D+00
MO Center= -2.9D-01, -3.4D-01, 2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.743846 6 C s 39 7.456030 2 C s
68 -7.465227 3 C s 43 -6.124334 2 C s
137 -5.426008 6 C px 262 -5.150190 11 O s
235 -4.863302 10 C py 216 -4.684985 9 H s
165 3.994999 7 O s 69 -3.964994 3 C px
Vector 165 Occ=0.000000D+00 E= 1.426002D+00
MO Center= -1.9D+00, -7.9D-02, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.592407 1 C dyz 13 2.574769 1 C pz
293 -2.555924 13 H s 303 2.567650 14 H s
304 1.761413 14 H s 9 1.742627 1 C pz
294 -1.656916 13 H s 301 1.445297 13 H pz
311 1.399775 14 H pz 305 -1.048499 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446751D+00
MO Center= -5.4D-01, -7.7D-03, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.204627 2 C s 233 4.642869 10 C s
216 -4.603965 9 H s 14 -4.133164 1 C s
45 -3.806495 2 C py 198 3.672866 8 N s
195 3.474093 8 N px 68 3.439326 3 C s
136 -3.305499 6 C s 39 -3.209365 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455058D+00
MO Center= -3.0D-01, 2.4D-01, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.097187 2 C px 136 11.363464 6 C s
39 9.251926 2 C s 97 8.978971 4 N s
68 -7.583304 3 C s 235 -7.452785 10 C py
70 7.272544 3 C py 194 6.351209 8 N s
266 -6.088184 11 O s 233 5.926294 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468628D+00
MO Center= -7.4D-01, 8.3D-03, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.952035 3 C s 136 8.943770 6 C s
101 -8.033289 4 N s 39 -6.594404 2 C s
10 5.515196 1 C s 97 -5.194020 4 N s
233 4.938728 10 C s 195 -3.877172 8 N px
41 -3.829860 2 C py 64 -3.692368 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480719D+00
MO Center= -2.7D-01, 3.1D-01, 2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.996836 2 C dyz 26 1.878486 1 C dxz
28 -1.840904 1 C dyz 84 1.662190 3 C dxz
86 1.444802 3 C dyz 55 1.385349 2 C dxz
113 1.215787 4 N dxz 14 0.889720 1 C s
10 0.870668 1 C s 212 -0.821288 8 N dyz
Vector 170 Occ=0.000000D+00 E= 1.486422D+00
MO Center= -7.1D-01, 8.6D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.041557 1 C s 43 -7.830593 2 C s
10 7.372647 1 C s 136 -6.362594 6 C s
39 6.318513 2 C s 74 6.050430 3 C py
103 -5.758880 4 N py 68 -5.359638 3 C s
70 5.100880 3 C py 119 4.923616 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492496D+00
MO Center= -1.6D-01, 1.7D-02, 2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.162502 1 C dyz 303 -2.004585 14 H s
293 1.976166 13 H s 13 -1.568040 1 C pz
26 1.437085 1 C dxz 210 -1.277702 8 N dxz
57 -1.166622 2 C dyz 251 -1.088426 10 C dyz
295 -1.028442 13 H s 305 1.028275 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510985D+00
MO Center= -1.2D+00, 2.2D-01, 6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.713934 2 C s 233 -14.112751 10 C s
68 -13.970101 3 C s 10 -12.824510 1 C s
195 -5.823245 8 N px 40 5.216192 2 C px
198 4.866554 8 N s 6 4.414718 1 C s
29 4.152209 1 C dzz 70 4.039043 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519714D+00
MO Center= 2.0D-01, 3.0D-01, 2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.247256 1 C dxz 303 -1.621643 14 H s
198 -1.441944 8 N s 136 1.426304 6 C s
39 1.396661 2 C s 212 -1.356939 8 N dyz
293 1.357493 13 H s 115 1.306274 4 N dyz
84 -1.289277 3 C dxz 13 -1.211592 1 C pz
Vector 174 Occ=0.000000D+00 E= 1.522998D+00
MO Center= 1.2D-01, -3.5D-01, -7.8D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.728270 2 C s 68 -11.563412 3 C s
198 -11.536374 8 N s 97 8.814530 4 N s
101 7.724394 4 N s 194 -7.062557 8 N s
40 6.430098 2 C px 138 -5.930595 6 C py
70 5.376198 3 C py 14 4.948538 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533550D+00
MO Center= 6.3D-01, 3.6D-01, -5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.752324 6 C s 137 -12.237096 6 C px
165 11.102010 7 O s 97 -9.835596 4 N s
101 -8.458572 4 N s 194 -8.367082 8 N s
68 7.464878 3 C s 195 6.662507 8 N px
99 6.457146 4 N py 132 -5.785205 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565686D+00
MO Center= -1.7D-01, 4.1D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.405550 4 N px 41 8.220469 2 C py
233 8.064172 10 C s 69 7.876299 3 C px
235 6.025818 10 C py 138 -5.473139 6 C py
14 -4.710596 1 C s 140 4.339419 6 C s
40 -3.922550 2 C px 99 -3.843364 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591694D+00
MO Center= -1.1D+00, 6.5D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.258952 8 N s 98 -6.100362 4 N px
234 -6.006491 10 C px 41 5.417048 2 C py
140 -4.448871 6 C s 40 4.419770 2 C px
195 -4.139136 8 N px 165 -4.000614 7 O s
64 -3.828563 3 C s 262 -3.813657 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619179D+00
MO Center= -7.7D-01, 3.6D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.530410 10 C s 10 -3.721374 1 C s
14 3.555439 1 C s 40 -3.527244 2 C px
235 3.309348 10 C py 39 -2.952239 2 C s
262 2.714727 11 O s 68 2.691997 3 C s
6 2.349934 1 C s 27 2.320447 1 C dyy
Vector 179 Occ=0.000000D+00 E= 1.619716D+00
MO Center= -7.9D-01, 3.0D-01, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.704689 10 C s 39 -5.375401 2 C s
40 -4.793184 2 C px 235 4.791907 10 C py
68 4.285158 3 C s 10 -4.017339 1 C s
262 3.945111 11 O s 14 3.742924 1 C s
229 -2.442445 10 C s 119 2.396500 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637599D+00
MO Center= -1.1D+00, -2.6D-01, 6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.871405 2 C s 233 -16.715693 10 C s
68 -15.926998 3 C s 235 -13.184981 10 C py
40 12.832429 2 C px 262 -11.800911 11 O s
194 10.848082 8 N s 198 8.142747 8 N s
234 -7.460016 10 C px 196 6.647581 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675953D+00
MO Center= -2.8D-01, 3.3D-01, 2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.377909 1 C s 43 -12.426186 2 C s
237 7.524297 10 C s 99 6.509497 4 N py
140 -6.077369 6 C s 137 -5.917872 6 C px
44 4.845081 2 C px 196 -4.065770 8 N py
136 4.034822 6 C s 6 3.726049 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739206D+00
MO Center= 1.1D+00, 3.6D-01, -7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.350223 6 C s 194 -7.225461 8 N s
137 -6.791913 6 C px 97 -6.502639 4 N s
68 6.068176 3 C s 99 5.579957 4 N py
140 4.945953 6 C s 196 -4.567468 8 N py
198 -4.210864 8 N s 14 -4.111906 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775601D+00
MO Center= 5.2D-01, -7.5D-01, -3.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.342725 10 C dxz 154 1.297612 6 C dyz
278 1.178216 11 O dxz 183 -1.109870 7 O dyz
57 1.080142 2 C dyz 251 0.857742 10 C dyz
197 0.846284 8 N pz 115 0.703336 4 N dyz
55 -0.606807 2 C dxz 100 -0.589684 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.782303D+00
MO Center= -3.8D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.362353 1 C s 233 -5.630659 10 C s
39 -4.983810 2 C s 195 -4.748103 8 N px
137 4.462990 6 C px 41 -4.123089 2 C py
196 3.649159 8 N py 136 -3.575527 6 C s
215 3.585635 9 H s 194 3.328792 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786662D+00
MO Center= 2.3D-01, -1.1D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.577524 2 C s 233 -7.937021 10 C s
196 6.534044 8 N py 235 -5.818265 10 C py
98 4.871550 4 N px 64 4.248687 3 C s
215 4.254972 9 H s 85 3.695569 3 C dyy
216 3.643799 9 H s 10 -3.505503 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835166D+00
MO Center= 3.3D-01, -1.3D-01, -2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.672417 10 C px 41 -5.909122 2 C py
195 5.893391 8 N px 138 5.786078 6 C py
14 -5.639848 1 C s 43 5.638523 2 C s
196 4.740975 8 N py 233 -4.005352 10 C s
235 -3.899942 10 C py 69 -3.792548 3 C px
Vector 187 Occ=0.000000D+00 E= 1.850887D+00
MO Center= 3.9D-01, -3.4D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.291901 8 N s 97 -5.627771 4 N s
43 -4.075254 2 C s 14 3.447933 1 C s
233 -3.039936 10 C s 41 -2.481777 2 C py
216 -2.372501 9 H s 200 -2.210453 8 N py
190 -2.102645 8 N s 213 -2.063706 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928079D+00
MO Center= -6.8D-01, 7.1D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.741203 1 C s 194 6.728079 8 N s
97 -4.869052 4 N s 41 4.733540 2 C py
14 4.547615 1 C s 56 3.870210 2 C dyy
82 -3.743673 3 C dxx 69 3.606794 3 C px
43 -3.297353 2 C s 6 -3.116206 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985520D+00
MO Center= 7.8D-01, -2.5D-01, -5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.152894 6 C dyz 249 1.924300 10 C dxz
57 -1.741613 2 C dyz 210 1.683756 8 N dxz
113 -1.413640 4 N dxz 84 -1.329946 3 C dxz
183 -1.088916 7 O dyz 212 0.882542 8 N dyz
86 -0.703369 3 C dyz 278 -0.705418 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011080D+00
MO Center= 8.0D-01, 6.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.171397 4 N s 194 9.643979 8 N s
68 -7.780779 3 C s 233 -7.221055 10 C s
39 7.176559 2 C s 136 -5.412535 6 C s
14 4.834714 1 C s 137 4.707158 6 C px
101 -4.233871 4 N s 93 -3.997386 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039086D+00
MO Center= 3.1D-01, 4.0D-01, -1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.253309 8 N s 14 9.496113 1 C s
43 -8.870215 2 C s 97 -6.270019 4 N s
198 -4.879461 8 N s 237 4.576689 10 C s
85 3.282465 3 C dyy 44 3.265637 2 C px
41 -3.049233 2 C py 138 2.860915 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069436D+00
MO Center= 8.3D-02, -6.3D-02, -7.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.314211 8 N s 97 16.591379 4 N s
68 -14.082144 3 C s 136 -10.135775 6 C s
40 10.011527 2 C px 39 9.949952 2 C s
137 7.478015 6 C px 233 -6.743885 10 C s
70 6.503576 3 C py 235 -6.140312 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086870D+00
MO Center= 1.7D+00, -5.2D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.415261 6 C dxz 181 1.958459 7 O dxz
168 -1.185245 7 O pz 251 1.016321 10 C dyz
115 -0.799610 4 N dyz 280 0.717892 11 O dyz
278 0.550663 11 O dxz 55 -0.526756 2 C dxz
265 0.517799 11 O pz 26 -0.403531 1 C dxz
Vector 194 Occ=0.000000D+00 E= 2.125732D+00
MO Center= -2.4D-01, -1.1D+00, 7.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.604696 10 C dyz 280 1.779073 11 O dyz
55 -1.565723 2 C dxz 152 -1.377943 6 C dxz
26 -1.354375 1 C dxz 265 1.236901 11 O pz
212 -1.132254 8 N dyz 249 1.092963 10 C dxz
278 0.886877 11 O dxz 181 -0.872877 7 O dxz
Vector 195 Occ=0.000000D+00 E= 2.133435D+00
MO Center= 1.8D-01, 8.6D-01, 9.0D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.075439 4 N s 198 -6.660600 8 N s
97 -6.092042 4 N s 68 -6.012267 3 C s
233 6.013120 10 C s 83 -5.424633 3 C dxy
313 -4.600046 15 H s 118 3.728227 5 H s
112 -3.689559 4 N dxy 85 3.279542 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285832D+00
MO Center= 9.3D-01, 1.2D-01, -5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.724347 2 C s 118 5.437034 5 H s
136 -5.384175 6 C s 215 5.301678 9 H s
137 4.280469 6 C px 14 -4.113591 1 C s
194 4.078139 8 N s 211 -3.996069 8 N dyy
101 3.947369 4 N s 150 3.821830 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328119D+00
MO Center= -4.8D-02, -5.6D-01, -2.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.356937 9 H s 248 6.005296 10 C dxy
209 4.184049 8 N dxy 137 4.074452 6 C px
53 -3.697688 2 C dxx 165 -3.636879 7 O s
195 -3.567544 8 N px 56 3.215698 2 C dyy
198 2.761210 8 N s 196 2.620955 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355213D+00
MO Center= 6.2D-01, -1.2D-02, -3.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.773752 8 N s 233 -5.118609 10 C s
118 -4.755525 5 H s 190 -4.406688 8 N s
208 -3.879451 8 N dxx 313 3.698399 15 H s
211 -3.564034 8 N dyy 40 3.222839 2 C px
83 3.091485 3 C dxy 215 3.044200 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408186D+00
MO Center= 4.8D-01, 3.7D-01, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.045208 3 C s 118 3.845781 5 H s
111 -3.674035 4 N dxx 85 3.519136 3 C dyy
68 -3.369387 3 C s 39 3.118850 2 C s
93 -2.929833 4 N s 153 2.930692 6 C dyy
114 -2.862913 4 N dyy 53 -2.780641 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552274D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.333101 13 H s 303 -2.310379 14 H s
13 -1.487531 1 C pz 17 1.205745 1 C pz
292 -0.941135 13 H s 302 0.934492 14 H s
305 0.919785 14 H s 295 -0.914023 13 H s
9 -0.695175 1 C pz 67 0.613461 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598086D+00
MO Center= 5.2D-01, -5.7D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.952611 2 C s 165 5.743248 7 O s
43 -4.928558 2 C s 14 4.646676 1 C s
262 -3.854571 11 O s 68 -3.286107 3 C s
250 3.142040 10 C dyy 166 -2.997456 7 O px
194 2.967461 8 N s 151 2.919656 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614999D+00
MO Center= 2.9D-01, -7.7D-01, -2.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.421407 11 O s 264 3.748040 11 O py
235 3.584987 10 C py 151 -3.152020 6 C dxy
43 -2.578873 2 C s 248 -2.522983 10 C dxy
247 -2.463406 10 C dxx 229 -2.409605 10 C s
101 2.256818 4 N s 233 -2.200879 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638661D+00
MO Center= 6.9D-01, -4.4D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.304475 11 O s 165 -6.277920 7 O s
235 6.043016 10 C py 194 -4.155029 8 N s
137 3.890392 6 C px 40 -3.510527 2 C px
39 -3.340186 2 C s 264 3.356470 11 O py
43 -3.255796 2 C s 151 3.002127 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715584D+00
MO Center= 1.2D+00, -3.9D-01, -8.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.647555 7 O s 14 -7.672079 1 C s
43 6.153563 2 C s 262 5.061312 11 O s
166 -4.638819 7 O px 132 -4.546669 6 C s
137 -4.534486 6 C px 194 -4.152816 8 N s
237 -3.588447 10 C s 44 -3.540054 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733150D+00
MO Center= -2.4D-01, 1.0D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.221364 2 C pz 38 1.028523 2 C pz
26 -0.909833 1 C dxz 135 0.872926 6 C pz
232 0.813678 10 C pz 293 -0.810093 13 H s
34 -0.795054 2 C pz 303 0.796766 14 H s
240 -0.692538 10 C pz 131 -0.663008 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778933D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.603134 11 O s 194 4.454282 8 N s
283 -4.303487 12 H s 39 -3.658727 2 C s
165 -3.451952 7 O s 97 3.325007 4 N s
12 2.817783 1 C py 137 2.798119 6 C px
233 -2.728684 10 C s 238 2.663338 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832467D+00
MO Center= 1.9D-01, 7.3D-01, -1.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283405 6 C pz 293 -1.232674 13 H s
303 1.193598 14 H s 67 1.171102 3 C pz
13 0.937467 1 C pz 131 0.843463 6 C pz
63 -0.827365 3 C pz 139 0.605643 6 C pz
181 -0.565445 7 O dxz 113 0.525139 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909683D+00
MO Center= -5.1D-01, -5.5D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593629 10 C pz 303 -1.320893 14 H s
293 1.274176 13 H s 13 -1.158510 1 C pz
228 -1.036703 10 C pz 236 -0.820763 10 C pz
135 -0.787758 6 C pz 42 0.682573 2 C pz
57 0.622387 2 C dyz 280 -0.592208 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948059D+00
MO Center= -4.3D-01, 5.2D-01, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.442053 2 C pz 86 0.956286 3 C dyz
34 -0.936385 2 C pz 67 -0.885293 3 C pz
135 -0.824106 6 C pz 63 0.590684 3 C pz
139 0.579286 6 C pz 251 -0.576435 10 C dyz
42 -0.528426 2 C pz 131 0.527773 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965605D+00
MO Center= -7.5D-01, 6.1D-01, 5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.532067 1 C s 43 -4.559003 2 C s
313 -3.810725 15 H s 140 -3.550786 6 C s
97 3.130929 4 N s 70 2.877732 3 C py
165 -2.867220 7 O s 198 -2.877586 8 N s
266 2.844417 11 O s 136 -2.796870 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033013D+00
MO Center= 3.0D-01, 4.9D-02, -1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.903191 8 N s 215 3.737145 9 H s
118 -3.521582 5 H s 196 3.115878 8 N py
68 -2.912286 3 C s 99 2.452596 4 N py
266 -2.453530 11 O s 97 2.337067 4 N s
101 -2.306746 4 N s 283 -2.237242 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074488D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.181168 2 C s 68 -8.895639 3 C s
70 5.399199 3 C py 40 5.176073 2 C px
101 4.755557 4 N s 262 -4.659608 11 O s
97 4.624567 4 N s 99 -4.405818 4 N py
14 -4.331580 1 C s 233 -4.194793 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108721D+00
MO Center= -6.6D-01, -2.6D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.338667 12 H s 198 3.028560 8 N s
215 2.992063 9 H s 196 2.943717 8 N py
6 -2.864710 1 C s 10 -2.787443 1 C s
165 2.735391 7 O s 303 2.523443 14 H s
293 2.433991 13 H s 68 2.185581 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131267D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.606497 13 H s 303 -1.338089 14 H s
13 -1.011509 1 C pz 28 1.003961 1 C dyz
80 0.741131 3 C dyz 243 -0.726956 10 C dxz
22 -0.722719 1 C dyz 9 -0.572778 1 C pz
51 -0.553290 2 C dyz 38 0.471074 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170875D+00
MO Center= -1.3D+00, 3.9D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.424190 1 C dxz 303 -1.347557 14 H s
293 1.335867 13 H s 13 -1.054160 1 C pz
20 -0.892778 1 C dxz 28 0.864612 1 C dyz
80 -0.837437 3 C dyz 9 -0.696434 1 C pz
17 0.614191 1 C pz 49 0.590810 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194582D+00
MO Center= 2.7D-01, 1.5D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.679871 7 O s 68 5.001455 3 C s
97 -4.019791 4 N s 233 3.848887 10 C s
101 -2.893504 4 N s 64 -2.703897 3 C s
40 -2.686281 2 C px 14 2.575736 1 C s
99 2.524107 4 N py 82 -2.407708 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199093D+00
MO Center= -1.3D+00, 2.9D-01, 9.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.713691 1 C s 68 2.529074 3 C s
64 -2.358511 3 C s 10 2.003944 1 C s
85 -1.916181 3 C dyy 43 -1.897040 2 C s
165 -1.884867 7 O s 262 1.842654 11 O s
233 1.831565 10 C s 6 -1.694361 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229703D+00
MO Center= -3.3D-01, 2.7D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.009587 6 C dyz 78 -0.843164 3 C dxz
28 0.724036 1 C dyz 26 0.673934 1 C dxz
245 -0.658940 10 C dyz 20 -0.622925 1 C dxz
146 0.562665 6 C dxz 57 -0.548906 2 C dyz
154 -0.514589 6 C dyz 293 0.493667 13 H s
Vector 219 Occ=0.000000D+00 E= 3.237939D+00
MO Center= 1.1D+00, 2.8D-01, -6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.920867 7 O s 43 4.721951 2 C s
137 -3.991157 6 C px 68 -3.538905 3 C s
194 -3.286456 8 N s 39 2.771534 2 C s
140 -2.618096 6 C s 238 2.556613 10 C px
179 -2.297574 7 O dxx 182 -2.184714 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254938D+00
MO Center= -8.3D-01, -1.7D-01, 5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.099118 11 O s 43 -3.651148 2 C s
14 3.345645 1 C s 68 2.815794 3 C s
136 2.631814 6 C s 194 -2.510485 8 N s
235 2.505498 10 C py 196 -2.288072 8 N py
266 -2.094981 11 O s 41 -2.029505 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290398D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.471616 6 C dyz 154 -1.254871 6 C dyz
51 -0.600509 2 C dyz 146 -0.593939 6 C dxz
78 0.503133 3 C dxz 84 -0.495061 3 C dxz
245 0.407306 10 C dyz 100 0.399255 4 N pz
96 0.381728 4 N pz 57 0.377550 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311872D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.934462 11 O s 68 -4.132521 3 C s
43 3.882704 2 C s 14 -3.360366 1 C s
101 3.020512 4 N s 40 2.504096 2 C px
233 -2.419397 10 C s 10 2.171402 1 C s
266 -2.014913 11 O s 70 1.847912 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324909D+00
MO Center= -4.5D-01, 7.8D-01, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.486394 2 C s 313 -3.517992 15 H s
136 -3.382463 6 C s 97 3.287510 4 N s
85 2.548089 3 C dyy 233 -2.517086 10 C s
53 -2.481081 2 C dxx 10 -2.196577 1 C s
165 2.190608 7 O s 35 -2.161673 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340880D+00
MO Center= -1.4D+00, -3.0D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.693118 11 O s 40 -7.020642 2 C px
39 -5.531132 2 C s 235 5.430557 10 C py
10 -5.309483 1 C s 165 -3.948848 7 O s
14 -2.785862 1 C s 293 2.449097 13 H s
303 2.368269 14 H s 194 -2.270497 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364155D+00
MO Center= 6.6D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.537840 6 C dxz 152 -1.038488 6 C dxz
78 0.870310 3 C dxz 262 -0.466582 11 O s
9 -0.437865 1 C pz 49 0.438391 2 C dxz
84 -0.425072 3 C dxz 57 0.417376 2 C dyz
303 -0.416658 14 H s 243 0.411767 10 C dxz
Vector 226 Occ=0.000000D+00 E= 3.375372D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.606159 10 C dyz 251 -1.058811 10 C dyz
84 0.774911 3 C dxz 78 -0.737257 3 C dxz
26 0.481067 1 C dxz 28 -0.402263 1 C dyz
146 0.374590 6 C dxz 46 -0.372645 2 C pz
80 0.370630 3 C dyz 20 -0.346207 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.403996D+00
MO Center= -3.7D-01, -2.6D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.670876 10 C dxz 243 1.564083 10 C dxz
80 0.911913 3 C dyz 42 -0.852106 2 C pz
154 0.646385 6 C dyz 197 0.562035 8 N pz
86 -0.559150 3 C dyz 233 0.520629 10 C s
46 0.470123 2 C pz 55 0.465645 2 C dxz
Vector 228 Occ=0.000000D+00 E= 3.430695D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.667888 4 N px 39 3.769973 2 C s
69 3.539947 3 C px 97 -3.179996 4 N s
234 -2.389979 10 C px 138 -2.348055 6 C py
195 -2.285676 8 N px 313 -1.796167 15 H s
64 1.715745 3 C s 41 1.706018 2 C py
Vector 229 Occ=0.000000D+00 E= 3.434424D+00
MO Center= 5.4D-02, -4.2D-01, -4.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.006229 10 C s 10 -6.250559 1 C s
40 -6.209333 2 C px 235 4.983569 10 C py
41 4.366248 2 C py 69 3.602718 3 C px
43 3.529035 2 C s 14 -3.338940 1 C s
39 -2.742390 2 C s 237 -2.601332 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474140D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.960217 3 C s 10 -7.701993 1 C s
40 -6.031906 2 C px 43 5.952172 2 C s
14 -4.978267 1 C s 41 -4.192594 2 C py
11 -3.858231 1 C px 70 -3.536181 3 C py
44 -3.247977 2 C px 237 -3.066713 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493755D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.646392 1 C dxz 9 -1.365339 1 C pz
42 -0.964321 2 C pz 22 0.929936 1 C dyz
20 -0.883571 1 C dxz 28 -0.698634 1 C dyz
251 0.638361 10 C dyz 303 -0.605787 14 H s
5 0.592850 1 C pz 245 -0.585252 10 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558239D+00
MO Center= -2.6D-01, 5.8D-02, 6.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.079179 2 C px 97 3.967239 4 N s
39 3.553278 2 C s 43 3.359987 2 C s
70 3.027770 3 C py 10 2.962528 1 C s
198 -2.872842 8 N s 138 -2.625633 6 C py
262 -2.373252 11 O s 151 2.348064 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559742D+00
MO Center= -1.7D+00, 3.3D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.655404 13 H s 13 -2.317611 1 C pz
9 -2.253717 1 C pz 28 2.196096 1 C dyz
303 -1.977558 14 H s 43 -1.402845 2 C s
39 -1.334173 2 C s 55 -1.319143 2 C dxz
97 -1.146845 4 N s 14 1.119036 1 C s
Vector 234 Occ=0.000000D+00 E= 3.564529D+00
MO Center= 9.1D-02, 6.9D-01, 5.6D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.428038 6 C s 233 3.348662 10 C s
68 2.649717 3 C s 138 2.210113 6 C py
101 -1.975210 4 N s 151 -1.897378 6 C dxy
99 1.818638 4 N py 194 1.713862 8 N s
165 -1.642923 7 O s 10 -1.626893 1 C s
Vector 235 Occ=0.000000D+00 E= 3.593226D+00
MO Center= -1.5D-01, 5.7D-02, 9.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.707728 10 C s 235 6.754893 10 C py
41 6.388793 2 C py 262 5.228205 11 O s
40 -4.733779 2 C px 10 -3.653932 1 C s
43 -3.572314 2 C s 136 3.567839 6 C s
196 -3.494507 8 N py 165 -3.295594 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615035D+00
MO Center= -1.2D+00, 2.2D-01, 7.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.327644 14 H s 9 2.004218 1 C pz
293 -2.002892 13 H s 28 -1.572418 1 C dyz
55 -1.492129 2 C dxz 26 -1.470844 1 C dxz
49 1.365202 2 C dxz 13 1.304263 1 C pz
311 0.810874 14 H pz 5 -0.761428 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622232D+00
MO Center= -1.3D+00, 2.6D-02, 9.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.789912 1 C s 43 -5.440304 2 C s
10 4.812441 1 C s 39 -3.745592 2 C s
194 3.680387 8 N s 11 2.814084 1 C px
40 2.827227 2 C px 262 -2.727125 11 O s
234 -2.682574 10 C px 237 2.604507 10 C s
Vector 238 Occ=0.000000D+00 E= 3.634922D+00
MO Center= 2.5D-01, 8.3D-01, -8.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.513898 2 C dyz 28 -1.183458 1 C dyz
51 -1.077346 2 C dyz 123 -0.678816 5 H pz
293 -0.668246 13 H s 84 0.659242 3 C dxz
96 -0.662362 4 N pz 13 0.572375 1 C pz
92 0.533881 4 N pz 249 -0.521605 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675674D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.861388 2 C s 68 -5.796151 3 C s
233 5.807695 10 C s 39 5.193533 2 C s
136 -4.205232 6 C s 14 -4.040729 1 C s
41 3.802085 2 C py 195 3.194501 8 N px
70 3.149783 3 C py 194 3.020108 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697687D+00
MO Center= -1.1D-01, -3.3D-02, 7.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.846977 2 C dyz 28 -1.291536 1 C dyz
51 -1.152940 2 C dyz 84 0.865482 3 C dxz
251 0.675063 10 C dyz 293 -0.664833 13 H s
86 0.637017 3 C dyz 249 -0.626154 10 C dxz
303 0.626818 14 H s 193 -0.616085 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710740D+00
MO Center= 2.3D-03, 2.3D-01, 4.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.912313 6 C s 97 -5.587657 4 N s
99 4.668358 4 N py 101 -3.722705 4 N s
137 -3.639018 6 C px 262 -3.430253 11 O s
68 3.062192 3 C s 313 3.023470 15 H s
64 -2.531024 3 C s 118 -2.507253 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753344D+00
MO Center= 2.2D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.693585 6 C s 196 -3.940402 8 N py
97 -3.897989 4 N s 198 -3.501020 8 N s
137 -3.032412 6 C px 215 -2.969868 9 H s
194 -2.641018 8 N s 248 2.585335 10 C dxy
283 -1.982908 12 H s 165 1.872531 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770773D+00
MO Center= -1.1D+00, 5.5D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.479340 2 C s 165 4.687459 7 O s
40 4.301760 2 C px 14 -3.864882 1 C s
39 3.733110 2 C s 194 -3.259653 8 N s
313 -3.183023 15 H s 137 -3.163304 6 C px
98 2.827313 4 N px 70 2.676352 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801484D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.812162 2 C dxz 288 0.728829 12 H pz
307 0.554694 14 H py 26 0.549030 1 C dxz
297 -0.526690 13 H py 291 -0.509587 12 H pz
310 -0.476328 14 H py 300 0.459858 13 H py
194 0.431403 8 N s 249 -0.413186 10 C dxz
Vector 245 Occ=0.000000D+00 E= 3.810086D+00
MO Center= -4.8D-01, 4.3D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.610076 2 C s 68 -6.496631 3 C s
233 -4.118154 10 C s 195 -3.373825 8 N px
40 2.796027 2 C px 235 -2.675842 10 C py
194 2.604892 8 N s 70 2.431325 3 C py
97 2.133049 4 N s 98 -2.138105 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811674D+00
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.352835 2 C s 68 -2.578638 3 C s
55 -1.782620 2 C dxz 233 -1.481620 10 C s
195 -1.248735 8 N px 194 1.113263 8 N s
40 1.078402 2 C px 70 1.007564 3 C py
235 -1.004660 10 C py 97 0.985529 4 N s
Vector 247 Occ=0.000000D+00 E= 3.841661D+00
MO Center= -8.6D-01, 4.3D-03, 6.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.839306 10 C s 198 -3.853259 8 N s
54 -3.735193 2 C dxy 194 -3.500714 8 N s
234 3.476989 10 C px 41 -3.353588 2 C py
40 -3.209329 2 C px 64 3.151761 3 C s
39 -2.895306 2 C s 195 2.858614 8 N px
Vector 248 Occ=0.000000D+00 E= 3.907983D+00
MO Center= 2.1D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.914825 8 N s 97 7.378696 4 N s
40 7.116279 2 C px 233 -7.014688 10 C s
235 -6.735897 10 C py 39 6.405362 2 C s
262 -5.684575 11 O s 10 5.465372 1 C s
137 5.462674 6 C px 14 5.036074 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925762D+00
MO Center= -1.6D+00, 1.3D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.908783 15 H pz 321 -0.777497 15 H pz
80 -0.665116 3 C dyz 86 0.625667 3 C dyz
26 0.572455 1 C dxz 194 -0.462168 8 N s
9 -0.444373 1 C pz 296 0.446446 13 H px
306 -0.427764 14 H px 20 -0.407664 1 C dxz
Vector 250 Occ=0.000000D+00 E= 3.942447D+00
MO Center= -7.3D-01, 2.2D-01, 5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.679227 6 C s 68 3.485373 3 C s
101 -2.736243 4 N s 165 -2.588161 7 O s
82 -2.406424 3 C dxx 56 2.388202 2 C dyy
234 2.338379 10 C px 153 -2.141648 6 C dyy
43 2.061251 2 C s 53 -1.964811 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967748D+00
MO Center= -4.7D-01, 1.4D-01, 3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.444115 2 C s 233 -4.119069 10 C s
97 3.575697 4 N s 68 -3.532130 3 C s
198 3.329031 8 N s 136 -3.175103 6 C s
194 2.681852 8 N s 98 -2.314542 4 N px
140 -2.003291 6 C s 196 1.894013 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979282D+00
MO Center= -8.5D-01, 4.8D-01, 5.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.640744 2 C dxz 96 0.629851 4 N pz
197 0.627657 8 N pz 86 0.618406 3 C dyz
318 0.597914 15 H pz 321 -0.581644 15 H pz
193 -0.527668 8 N pz 92 -0.475159 4 N pz
296 -0.471676 13 H px 100 -0.458870 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999887D+00
MO Center= -2.4D-01, 5.2D-01, 1.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.908063 2 C dyz 86 0.845630 3 C dyz
100 0.793098 4 N pz 28 -0.709803 1 C dyz
193 0.699061 8 N pz 55 0.693528 2 C dxz
96 -0.684072 4 N pz 123 0.589135 5 H pz
9 0.547223 1 C pz 189 -0.531073 8 N pz
Vector 254 Occ=0.000000D+00 E= 4.008005D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.726556 2 C s 14 -2.322599 1 C s
136 1.842675 6 C s 40 1.666285 2 C px
11 1.575604 1 C px 233 -1.570775 10 C s
53 -1.478338 2 C dxx 7 1.327600 1 C px
198 -1.217952 8 N s 119 -1.193565 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026892D+00
MO Center= -2.5D-01, 7.4D-01, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.106594 10 C s 39 2.836386 2 C s
83 2.813770 3 C dxy 248 -2.701305 10 C dxy
53 2.650453 2 C dxx 56 -2.409995 2 C dyy
6 -2.159819 1 C s 313 2.050161 15 H s
101 1.855709 4 N s 165 1.851198 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066004D+00
MO Center= 6.7D-01, 1.9D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.175749 8 N pz 100 1.137349 4 N pz
193 -0.820715 8 N pz 96 -0.752756 4 N pz
139 -0.730624 6 C pz 152 0.672089 6 C dxz
220 0.667432 9 H pz 189 0.614968 8 N pz
71 -0.611574 3 C pz 123 0.594300 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097541D+00
MO Center= -2.0D-01, -8.4D-02, 2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.018641 2 C s 14 3.805572 1 C s
68 -3.264969 3 C s 195 3.104244 8 N px
39 2.968434 2 C s 83 2.400652 3 C dxy
313 2.115037 15 H s 237 2.053949 10 C s
138 1.985025 6 C py 142 1.814163 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109799D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004605 1 C pz 28 0.967117 1 C dyz
288 0.906029 12 H pz 291 -0.909691 12 H pz
9 -0.600484 1 C pz 22 -0.598665 1 C dyz
42 -0.581600 2 C pz 26 -0.526880 1 C dxz
20 0.522883 1 C dxz 100 -0.457879 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136633D+00
MO Center= -2.4D-01, 1.2D-01, 1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.612920 15 H s 233 3.476245 10 C s
85 -2.920062 3 C dyy 64 -2.379197 3 C s
119 1.997040 5 H s 200 -1.836598 8 N py
196 -1.724770 8 N py 103 -1.674762 4 N py
216 -1.665145 9 H s 101 -1.653471 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174170D+00
MO Center= -1.9D+00, 3.6D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.864947 2 C py 39 3.239190 2 C s
68 -3.069782 3 C s 70 2.979124 3 C py
54 2.343115 2 C dxy 56 -1.786071 2 C dyy
229 1.658195 10 C s 313 -1.585690 15 H s
69 1.526555 3 C px 262 -1.490488 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182173D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.192606 1 C s 68 -2.245569 3 C s
43 -2.086291 2 C s 10 1.967115 1 C s
41 1.828143 2 C py 97 1.627190 4 N s
194 1.632840 8 N s 82 -1.594233 3 C dxx
12 -1.504409 1 C py 140 -1.496458 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225978D+00
MO Center= -3.1D-02, 4.2D-02, 2.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.610036 2 C s 233 -6.411224 10 C s
194 6.079170 8 N s 68 -5.500110 3 C s
97 5.120163 4 N s 40 3.412524 2 C px
70 2.879522 3 C py 136 -2.864871 6 C s
150 -2.835418 6 C dxx 195 -2.462556 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269963D+00
MO Center= -1.4D-01, 1.7D+00, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.579660 2 C s 69 5.409381 3 C px
41 5.024267 2 C py 68 -4.191190 3 C s
97 -3.039161 4 N s 98 2.999719 4 N px
70 2.471302 3 C py 10 -2.177343 1 C s
102 2.061229 4 N px 233 1.951872 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356140D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.955230 3 C s 233 -4.541592 10 C s
14 4.144976 1 C s 43 -3.347145 2 C s
10 3.115932 1 C s 97 -2.815720 4 N s
54 2.776626 2 C dxy 41 -2.600394 2 C py
237 2.141261 10 C s 83 2.088325 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373664D+00
MO Center= 2.8D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.900387 2 C s 14 -4.618361 1 C s
39 -3.952022 2 C s 35 3.105466 2 C s
68 2.808560 3 C s 136 -2.732361 6 C s
196 2.658546 8 N py 194 2.642531 8 N s
137 2.499825 6 C px 150 -2.357278 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428974D+00
MO Center= -1.9D-01, 1.1D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.535599 10 C dxy 53 4.153124 2 C dxx
83 3.720227 3 C dxy 56 -3.696471 2 C dyy
140 3.521519 6 C s 10 3.298865 1 C s
98 3.104854 4 N px 6 -2.767942 1 C s
39 2.600731 2 C s 14 -2.554955 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639476D+00
MO Center= -7.2D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.613880 3 C s 97 -4.898397 4 N s
40 -4.109227 2 C px 313 -3.551251 15 H s
10 -3.335441 1 C s 83 -3.222376 3 C dxy
262 3.160092 11 O s 39 -3.046974 2 C s
235 2.854471 10 C py 194 -2.418252 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766270D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.488745 3 C s 53 -3.917298 2 C dxx
10 -3.713168 1 C s 313 -3.714591 15 H s
97 -3.306315 4 N s 85 3.144054 3 C dyy
83 -3.069620 3 C dxy 6 3.053993 1 C s
194 -2.745347 8 N s 7 2.213321 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933049D+00
MO Center= 9.4D-01, 4.6D-01, -5.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.313693 4 N dxz 204 1.137659 8 N dxz
113 -1.053431 4 N dxz 210 -0.878606 8 N dxz
109 -0.778168 4 N dyz 115 0.608345 4 N dyz
206 0.601074 8 N dyz 212 -0.467988 8 N dyz
84 -0.370272 3 C dxz 139 0.300670 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962730D+00
MO Center= 1.1D+00, 1.9D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.865126 6 C s 97 -3.812690 4 N s
194 -2.594634 8 N s 43 -1.845021 2 C s
39 -1.659637 2 C s 132 -1.640746 6 C s
192 1.421959 8 N py 165 -1.322231 7 O s
95 -1.281223 4 N py 112 -1.222917 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985483D+00
MO Center= 7.9D-01, -6.7D-01, -5.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.536455 8 N dyz 212 -1.225193 8 N dyz
109 0.622756 4 N dyz 204 -0.619945 8 N dxz
251 0.584213 10 C dyz 265 0.533606 11 O pz
261 -0.523047 11 O pz 210 0.497145 8 N dxz
257 0.432113 11 O pz 164 -0.421570 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994337D+00
MO Center= 1.1D+00, 8.5D-01, -5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.490236 4 N dyz 115 -1.279061 4 N dyz
164 0.764139 7 O pz 168 -0.697287 7 O pz
152 0.659355 6 C dxz 160 -0.630337 7 O pz
107 0.610413 4 N dxz 86 0.512562 3 C dyz
113 -0.503682 4 N dxz 261 0.345955 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045940D+00
MO Center= -1.0D+00, 1.3D+00, 8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.702869 8 N s 40 2.687939 2 C px
233 -2.293271 10 C s 66 2.182914 3 C py
97 2.138129 4 N s 37 1.678453 2 C py
64 -1.611954 3 C s 137 1.567276 6 C px
198 1.567575 8 N s 136 -1.454751 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056656D+00
MO Center= -1.9D+00, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236825 1 C pz 22 -1.038333 1 C dyz
20 -0.823451 1 C dxz 303 0.795627 14 H s
293 -0.773823 13 H s 204 -0.685212 8 N dxz
298 0.631944 13 H pz 308 0.613225 14 H pz
210 0.609343 8 N dxz 113 -0.586562 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073960D+00
MO Center= 3.5D-01, -5.6D-01, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.975467 11 O pz 107 0.853040 4 N dxz
113 -0.823811 4 N dxz 257 -0.780012 11 O pz
164 -0.767831 7 O pz 210 0.724323 8 N dxz
204 -0.715637 8 N dxz 240 -0.681100 10 C pz
265 -0.673215 11 O pz 160 0.614971 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089099D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.030800 4 N s 194 -2.498000 8 N s
138 -2.337513 6 C py 163 -1.239390 7 O py
198 -1.188514 8 N s 167 1.167226 7 O py
43 1.131946 2 C s 103 -1.053517 4 N py
64 -0.988744 3 C s 199 -0.988942 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094600D+00
MO Center= 5.1D-01, -4.5D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.161547 8 N dxz 210 -1.145874 8 N dxz
154 -0.721831 6 C dyz 261 0.700735 11 O pz
115 -0.691625 4 N dyz 109 0.679819 4 N dyz
164 -0.626184 7 O pz 113 0.622362 4 N dxz
249 -0.608682 10 C dxz 107 -0.590337 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123744D+00
MO Center= 7.5D-01, -3.3D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.089051 8 N dyz 206 1.038679 8 N dyz
152 -0.791740 6 C dxz 261 0.789349 11 O pz
164 0.775462 7 O pz 113 0.744822 4 N dxz
107 -0.738681 4 N dxz 115 0.734463 4 N dyz
109 -0.653922 4 N dyz 55 -0.628551 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164192D+00
MO Center= -1.5D+00, -2.8D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.892694 8 N s 43 3.218528 2 C s
233 -2.893495 10 C s 14 -2.412326 1 C s
54 2.265807 2 C dxy 44 -2.010688 2 C px
237 -1.782761 10 C s 39 -1.525759 2 C s
234 -1.451465 10 C px 8 1.355470 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217689D+00
MO Center= -1.2D+00, -4.1D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.919302 8 N s 56 2.161682 2 C dyy
248 1.634440 10 C dxy 53 -1.501478 2 C dxx
234 -1.501786 10 C px 209 1.295374 8 N dxy
39 -1.180174 2 C s 41 1.167207 2 C py
82 -1.159869 3 C dxx 54 -1.138977 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351914D+00
MO Center= 4.1D-01, 5.1D-01, -1.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.999319 4 N s 68 2.831307 3 C s
14 2.299248 1 C s 54 2.218520 2 C dxy
112 2.024017 4 N dxy 209 1.888883 8 N dxy
140 -1.704928 6 C s 43 -1.605847 2 C s
230 -1.424190 10 C px 138 1.379642 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385083D+00
MO Center= 6.1D-01, 3.5D-01, -3.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.937255 1 C s 68 -2.765686 3 C s
112 2.648254 4 N dxy 40 2.418667 2 C px
136 -2.303445 6 C s 39 2.112490 2 C s
83 1.998788 3 C dxy 194 1.778097 8 N s
43 -1.666420 2 C s 140 -1.666198 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448280D+00
MO Center= 6.3D-01, 5.1D-01, -3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.130412 4 N s 14 -3.458135 1 C s
233 -3.419919 10 C s 43 2.936421 2 C s
40 2.114920 2 C px 85 -1.902068 3 C dyy
65 1.848981 3 C px 94 1.658598 4 N px
140 1.600149 6 C s 235 -1.540038 10 C py
Vector 284 Occ=0.000000D+00 E= 5.506832D+00
MO Center= 8.8D-01, 4.1D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.871144 3 C s 111 2.132253 4 N dxx
140 -2.020649 6 C s 82 -1.939404 3 C dxx
64 -1.812887 3 C s 112 -1.568057 4 N dxy
209 -1.563791 8 N dxy 14 1.548632 1 C s
119 -1.513124 5 H s 39 -1.470509 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548171D+00
MO Center= 9.9D-01, -2.3D-01, -6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.425981 4 N s 194 3.288514 8 N s
233 3.122169 10 C s 153 -2.739420 6 C dyy
14 2.582867 1 C s 43 -2.498059 2 C s
229 -2.184594 10 C s 64 -2.156489 3 C s
132 -2.031078 6 C s 208 1.991530 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608064D+00
MO Center= 6.0D-01, -1.2D-01, -3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.033030 4 N s 198 3.816549 8 N s
101 -3.010841 4 N s 215 2.406563 9 H s
194 -2.253643 8 N s 234 -2.131970 10 C px
118 -2.103375 5 H s 54 1.972486 2 C dxy
41 1.852304 2 C py 85 -1.843308 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758506D+00
MO Center= 8.0D-01, -1.5D-02, -5.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515640 6 C dxy 41 3.185437 2 C py
68 -3.030037 3 C s 138 -2.860834 6 C py
234 -2.585024 10 C px 101 2.528347 4 N s
195 -2.309558 8 N px 233 2.203424 10 C s
209 -2.147055 8 N dxy 248 -2.082229 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911839D+00
MO Center= 1.1D+00, 2.6D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.775813 4 N s 151 1.792903 6 C dxy
83 1.642916 3 C dxy 119 -1.429485 5 H s
216 1.421486 9 H s 138 -1.394107 6 C py
209 1.351029 8 N dxy 194 -1.336017 8 N s
112 1.320926 4 N dxy 118 -1.243262 5 H s
Vector 289 Occ=0.000000D+00 E= 6.036148D+00
MO Center= 9.1D-01, 2.0D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.044211 8 N dxy 83 2.945395 3 C dxy
248 -2.743884 10 C dxy 112 2.713520 4 N dxy
150 -1.991980 6 C dxx 53 1.876044 2 C dxx
153 1.816964 6 C dyy 313 1.772454 15 H s
56 -1.644178 2 C dyy 165 1.637415 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387857D+00
MO Center= 1.3D-01, -1.2D+00, -2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.205429 8 N s 248 -2.836082 10 C dxy
39 2.764926 2 C s 40 2.553421 2 C px
150 -2.531208 6 C dxx 97 2.456812 4 N s
250 -2.435587 10 C dyy 231 2.041596 10 C py
260 1.908984 11 O py 68 -1.876645 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454486D+00
MO Center= 1.5D+00, -3.0D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.826148 6 C px 150 2.543564 6 C dxx
97 -2.353471 4 N s 162 2.120966 7 O px
231 1.692982 10 C py 179 -1.594355 7 O dxx
132 1.496174 6 C s 43 1.395520 2 C s
166 1.230431 7 O px 260 1.192529 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820149D+00
MO Center= 1.0D+00, -8.4D-01, -7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.420317 7 O dyz 272 -1.231336 11 O dxz
183 -0.750321 7 O dyz 278 0.648031 11 O dxz
274 0.539013 11 O dyz 154 0.398615 6 C dyz
249 -0.337187 10 C dxz 280 -0.284233 11 O dyz
197 0.206003 8 N pz 57 0.203870 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838387D+00
MO Center= 8.3D-01, -9.6D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.350750 7 O dyz 272 1.257698 11 O dxz
183 -0.733051 7 O dyz 278 -0.682200 11 O dxz
274 -0.643065 11 O dyz 154 0.467810 6 C dyz
249 0.435185 10 C dxz 57 -0.353913 2 C dyz
280 0.344648 11 O dyz 210 0.339013 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.900050D+00
MO Center= 1.4D+00, -6.1D-01, -9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.675591 2 C s 68 -1.037452 3 C s
10 -0.997298 1 C s 150 -0.958367 6 C dxx
165 0.836966 7 O s 176 0.795411 7 O dyy
153 0.777769 6 C dyy 235 -0.740002 10 C py
178 -0.730843 7 O dzz 140 -0.717799 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935848D+00
MO Center= 4.6D-01, -1.2D+00, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.764953 10 C dxy 10 -1.347655 1 C s
43 1.305310 2 C s 209 1.287682 8 N dxy
14 -1.217759 1 C s 56 1.175890 2 C dyy
150 1.090418 6 C dxx 233 1.078240 10 C s
165 -0.985417 7 O s 153 -0.968801 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.049011D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.621963 7 O dxz 181 -1.176941 7 O dxz
274 1.039172 11 O dyz 280 -0.753397 11 O dyz
152 -0.700944 6 C dxz 272 0.557863 11 O dxz
251 -0.461870 10 C dyz 168 0.406161 7 O pz
278 -0.400060 11 O dxz 265 -0.294658 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067417D+00
MO Center= 3.1D-01, -1.3D+00, -3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.496745 11 O dyz 175 -1.169504 7 O dxz
280 -1.105116 11 O dyz 181 0.867397 7 O dxz
251 -0.742234 10 C dyz 272 0.657577 11 O dxz
152 0.606867 6 C dxz 278 -0.489342 11 O dxz
55 0.455137 2 C dxz 265 -0.432591 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.320003D+00
MO Center= 1.3D+00, -6.5D-01, -9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.151938 7 O s 151 1.992011 6 C dxy
262 1.783037 11 O s 194 1.611249 8 N s
250 -1.598212 10 C dyy 14 -1.414004 1 C s
174 -1.379942 7 O dxy 180 1.364742 7 O dxy
68 -1.184614 3 C s 271 -1.136273 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.330074D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.922637 11 O s 165 2.554825 7 O s
151 -2.330080 6 C dxy 97 1.719080 4 N s
250 -1.613981 10 C dyy 174 1.399434 7 O dxy
180 -1.394937 7 O dxy 166 -1.312681 7 O px
150 -1.285006 6 C dxx 153 -1.285379 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340700D+00
MO Center= -4.7D-01, -1.8D+00, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.844721 11 O s 247 -2.066085 10 C dxx
39 1.917115 2 C s 248 -1.677783 10 C dxy
264 1.580601 11 O py 10 -1.547337 1 C s
43 -1.202695 2 C s 235 1.140080 10 C py
97 1.120642 4 N s 151 1.062449 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378480D+00
MO Center= 1.1D+00, -7.6D-01, -8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.955610 7 O s 262 -5.733043 11 O s
39 4.783814 2 C s 235 -3.630807 10 C py
137 -2.796345 6 C px 166 -2.631700 7 O px
150 -2.508217 6 C dxx 250 2.251140 10 C dyy
68 -2.087092 3 C s 264 -2.083437 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653099D+00
MO Center= -8.4D-01, 7.6D-01, 6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.075410 3 C s 35 4.996868 2 C s
14 4.651630 1 C s 43 -4.507001 2 C s
64 4.264478 3 C s 39 3.834025 2 C s
237 2.359606 10 C s 52 -2.247859 2 C dzz
47 -2.232882 2 C dxx 50 -2.222073 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824430D+00
MO Center= 8.5D-01, -5.0D-02, -5.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.048072 6 C s 132 4.506224 6 C s
233 -3.632024 10 C s 229 -3.284988 10 C s
68 2.662442 3 C s 150 -2.614024 6 C dxx
144 -2.506965 6 C dxx 149 -2.484487 6 C dzz
147 -2.455280 6 C dyy 155 -2.303774 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826453D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.309182 1 C s 6 6.324031 1 C s
43 -4.995346 2 C s 14 4.952522 1 C s
21 -3.093661 1 C dyy 23 -3.101237 1 C dzz
18 -3.055483 1 C dxx 27 -2.582417 1 C dyy
29 -2.488341 1 C dzz 24 -2.416050 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851115D+00
MO Center= 1.9D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.276108 6 C s 233 6.167344 10 C s
229 4.034044 10 C s 43 -3.516088 2 C s
132 3.206502 6 C s 14 2.989215 1 C s
198 -2.512672 8 N s 68 -2.230216 3 C s
244 -2.179475 10 C dyy 241 -2.138892 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970048D+00
MO Center= -9.3D-01, 3.9D-01, 6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.776493 2 C s 68 -6.500887 3 C s
233 -5.808873 10 C s 35 3.805411 2 C s
10 -3.204101 1 C s 64 -3.126179 3 C s
43 -2.581212 2 C s 52 -2.149975 2 C dzz
47 -2.108888 2 C dxx 50 -2.117708 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286998D+01
MO Center= 8.8D-01, 1.3D+00, -4.1D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.561466 4 N s 93 5.929086 4 N s
110 -3.203407 4 N dzz 111 -3.151836 4 N dxx
105 -3.133912 4 N dxx 108 -3.141432 4 N dyy
114 -3.111919 4 N dyy 116 -2.887221 4 N dzz
194 2.771221 8 N s 233 -2.417546 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289740D+01
MO Center= 9.0D-01, -7.7D-01, -6.8D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.809345 8 N s 190 5.927341 8 N s
207 -3.203221 8 N dzz 202 -3.144353 8 N dxx
211 -3.151522 8 N dyy 205 -3.131899 8 N dyy
208 -3.138266 8 N dxx 213 -2.907653 8 N dzz
68 -2.072832 3 C s 101 1.895771 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784587D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.620813 7 O s 161 7.289090 7 O s
173 -3.230162 7 O dxx 176 -3.215382 7 O dyy
178 -3.227568 7 O dzz 182 -2.816062 7 O dyy
184 -2.781513 7 O dzz 179 -2.677307 7 O dxx
43 2.586587 2 C s 137 -2.269122 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789406D+01
MO Center= -7.9D-01, -2.0D+00, 3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.203692 11 O s 258 7.176724 11 O s
273 -3.237261 11 O dyy 270 -3.220816 11 O dxx
275 -3.224755 11 O dzz 235 2.901205 10 C py
276 -2.867050 11 O dxx 281 -2.867106 11 O dzz
279 -2.754368 11 O dyy 39 -2.646618 2 C s
Vector 311 Occ=0.000000D+00 E= 3.547000D+01
MO Center= -9.2D-01, 5.5D-01, 6.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.850512 2 C s 14 6.765228 1 C s
68 5.392490 3 C s 39 4.931853 2 C s
35 4.687848 2 C s 136 3.853106 6 C s
64 3.553281 3 C s 237 3.492457 10 C s
233 3.414292 10 C s 31 -3.361311 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563599D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.729029 1 C s 6 5.417685 1 C s
39 -4.953858 2 C s 2 -4.239429 1 C s
136 -3.992299 6 C s 14 2.997966 1 C s
27 -2.834918 1 C dyy 29 -2.640393 1 C dzz
21 -2.602567 1 C dyy 23 -2.615258 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598651D+01
MO Center= -4.7D-01, 1.7D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.094938 10 C s 68 -4.773552 3 C s
229 3.785569 10 C s 43 -3.636727 2 C s
14 3.598007 1 C s 64 -3.516062 3 C s
136 3.142945 6 C s 225 -3.132818 10 C s
60 3.007908 3 C s 198 -2.626119 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600272D+01
MO Center= 7.0D-01, -4.0D-02, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.471606 6 C s 233 -4.257737 10 C s
132 3.999444 6 C s 43 -3.920012 2 C s
128 -3.688086 6 C s 150 -2.985082 6 C dxx
153 -2.909757 6 C dyy 155 -2.751113 6 C dzz
229 -2.541948 10 C s 225 2.361276 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638748D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.623424 2 C s 233 -6.598997 10 C s
68 -5.646670 3 C s 136 -4.990605 6 C s
35 3.701611 2 C s 31 -2.857642 2 C s
43 -2.728239 2 C s 64 -2.613922 3 C s
132 -2.539838 6 C s 14 2.260783 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151986D+01
MO Center= 8.9D-01, 5.2D-01, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.167015 4 N s 194 6.999599 8 N s
89 -3.537310 4 N s 93 3.269480 4 N s
136 -3.197987 6 C s 68 -3.134413 3 C s
111 -2.980995 4 N dxx 114 -2.915950 4 N dyy
186 -2.837974 8 N s 233 -2.842705 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198327D+01
MO Center= 8.9D-01, 2.0D-02, -5.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.167208 8 N s 97 -5.237645 4 N s
186 -3.568583 8 N s 190 3.571890 8 N s
93 -3.174243 4 N s 89 2.866141 4 N s
101 2.833865 4 N s 208 -2.839809 8 N dxx
211 -2.792852 8 N dyy 198 -2.750870 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758851D+01
MO Center= 2.7D+00, 1.7D-01, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.789399 7 O s 161 5.004299 7 O s
157 -4.261781 7 O s 43 2.918108 2 C s
156 2.649753 7 O s 182 -2.602124 7 O dyy
184 -2.570166 7 O dzz 137 -2.525637 6 C px
179 -2.503778 7 O dxx 194 -2.385942 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781115D+01
MO Center= -8.2D-01, -2.0D+00, 3.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.473029 11 O s 258 4.914604 11 O s
254 -4.279258 11 O s 235 3.246480 10 C py
39 -3.060016 2 C s 276 -2.679700 11 O dxx
281 -2.674007 11 O dzz 253 2.653725 11 O s
279 -2.593825 11 O dyy 40 -2.348382 2 C px
center of mass
--------------
x = 0.12115645 y = -0.05606208 z = -0.00624409
moments of inertia (a.u.)
------------------
600.788902195758 -150.626639561368 80.023637293084
-150.626639561368 1252.784048577924 3.361426440380
80.023637293084 3.361426440380 1832.062989488170
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.713264 -0.691283 -0.691283 0.669302
1 0 1 0 1.599908 0.909363 0.909363 -0.218817
1 0 0 1 0.059888 -0.020500 -0.020500 0.100887
2 2 0 0 -45.776003 -363.700920 -363.700920 681.625838
2 1 1 0 -4.226476 -36.388628 -36.388628 68.550779
2 1 0 1 0.378651 22.145706 22.145706 -43.912761
2 0 2 0 -36.772094 -179.877091 -179.877091 322.982088
2 0 1 1 0.304643 0.628931 0.628931 -0.953219
2 0 0 2 -39.162741 -23.757800 -23.757800 8.352858
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118187 0.433430 0.344177 0.000005 -0.000036 0.000011
2 C -2.295147 0.507711 0.159926 0.000154 0.000137 -0.000049
3 C -0.935735 2.656980 0.094411 -0.000023 0.000000 -0.000005
4 N 1.661021 2.681306 -0.074723 0.000139 0.000099 0.000110
5 H 2.622766 4.319415 -0.128729 -0.000188 -0.000247 -0.000089
6 C 3.127909 0.518787 -0.198717 -0.000074 0.000087 -0.000033
7 O 5.415202 0.561221 -0.349459 -0.000114 -0.000026 0.000079
8 N 1.708385 -1.670872 -0.131176 -0.000006 0.000127 0.000026
9 H 2.693878 -3.302897 -0.220427 0.000050 -0.000065 -0.000096
10 C -0.929336 -1.896581 0.042851 0.000081 0.000301 0.000054
11 O -1.910680 -3.975638 0.085582 -0.000108 -0.000298 0.000033
12 H -5.902015 2.333202 0.452403 0.000021 0.000006 0.000028
13 H -5.716075 -0.623131 2.009068 0.000007 -0.000020 0.000000
14 H -5.935832 -0.524673 -1.286996 -0.000001 0.000039 -0.000039
15 H -1.812462 4.499600 0.171994 0.000057 -0.000105 -0.000030
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.48 |
----------------------------------------
| WALL | 0.21 | 190.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -454.29491530 -1.2D-06 0.00032 0.00007 0.00159 0.00501 10655.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49758 -0.00003
2 Stretch 1 12 1.08903 -0.00000
3 Stretch 1 13 1.09037 0.00001
4 Stretch 1 14 1.09057 0.00001
5 Stretch 2 3 1.34620 -0.00016
6 Stretch 2 10 1.46457 -0.00005
7 Stretch 3 4 1.37712 -0.00013
8 Stretch 3 15 1.08060 -0.00012
9 Stretch 4 5 1.00561 -0.00031
10 Stretch 4 6 1.38434 -0.00014
11 Stretch 6 7 1.21322 -0.00012
12 Stretch 6 8 1.38137 -0.00011
13 Stretch 8 9 1.00998 0.00009
14 Stretch 8 10 1.40395 -0.00006
15 Stretch 10 11 1.21680 0.00032
16 Bend 1 2 3 123.84209 -0.00001
17 Bend 1 2 10 118.17915 -0.00001
18 Bend 2 1 12 111.04672 -0.00002
19 Bend 2 1 13 110.82508 -0.00000
20 Bend 2 1 14 110.88164 -0.00000
21 Bend 2 3 4 122.87376 0.00001
22 Bend 2 3 15 122.13704 -0.00000
23 Bend 2 10 8 114.80356 -0.00005
24 Bend 2 10 11 125.03428 0.00004
25 Bend 3 2 10 117.97876 0.00002
26 Bend 3 4 5 120.99114 -0.00003
27 Bend 3 4 6 123.70200 0.00003
28 Bend 4 3 15 114.98920 -0.00001
29 Bend 4 6 7 123.17765 0.00000
30 Bend 4 6 8 112.78375 0.00002
31 Bend 5 4 6 115.30551 0.00000
32 Bend 6 8 9 115.80290 0.00001
33 Bend 6 8 10 127.85802 -0.00003
34 Bend 7 6 8 124.03860 -0.00003
35 Bend 8 10 11 120.16216 0.00001
36 Bend 9 8 10 116.33903 0.00002
37 Bend 12 1 13 108.68372 0.00001
38 Bend 12 1 14 108.64333 0.00000
39 Bend 13 1 14 106.61986 0.00001
40 Torsion 1 2 3 4 179.97826 -0.00000
41 Torsion 1 2 3 15 -0.00424 -0.00001
42 Torsion 1 2 10 8 179.91313 -0.00000
43 Torsion 1 2 10 11 -0.06630 -0.00000
44 Torsion 2 3 4 5 179.68682 -0.00002
45 Torsion 2 3 4 6 0.13119 0.00000
46 Torsion 2 10 8 6 0.11079 0.00001
47 Torsion 2 10 8 9 -179.80361 0.00002
48 Torsion 3 2 1 12 -1.07095 -0.00002
49 Torsion 3 2 1 13 -121.97474 -0.00001
50 Torsion 3 2 1 14 119.81996 -0.00002
51 Torsion 3 2 10 8 -0.06190 -0.00000
52 Torsion 3 2 10 11 179.95866 -0.00000
53 Torsion 3 4 6 7 179.93927 0.00001
54 Torsion 3 4 6 8 -0.08398 0.00000
55 Torsion 4 3 2 10 -0.04824 -0.00000
56 Torsion 4 6 8 9 179.87509 -0.00002
57 Torsion 4 6 8 10 -0.03970 -0.00001
58 Torsion 5 4 3 15 -0.32953 -0.00001
59 Torsion 5 4 6 7 0.36064 0.00003
60 Torsion 5 4 6 8 -179.66262 0.00003
61 Torsion 6 4 3 15 -179.88516 0.00001
62 Torsion 6 8 10 11 -179.90868 0.00001
63 Torsion 7 6 8 9 -0.14840 -0.00002
64 Torsion 7 6 8 10 179.93681 -0.00001
65 Torsion 9 8 10 11 0.17691 0.00002
66 Torsion 10 2 1 12 178.95560 -0.00002
67 Torsion 10 2 1 13 58.05181 -0.00001
68 Torsion 10 2 1 14 -60.15349 -0.00002
69 Torsion 10 2 3 15 179.96926 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52411E-06
Largest S eigenvalue : 8.03017E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 10622.9
Time prior to 1st pass: 10622.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949118217 -8.94D+02 3.73D-05 2.88D-05 10704.8
d= 0,ls=0.0,diis 2 -454.2949134189 -1.60D-06 2.42D-05 2.73D-05 10784.7
d= 0,ls=0.0,diis 3 -454.2949007773 1.26D-05 1.74D-05 1.62D-04 10866.6
d= 0,ls=0.0,diis 4 -454.2949159906 -1.52D-05 4.41D-07 1.68D-08 10948.5
d= 0,ls=0.0,diis 5 -454.2949159917 -1.12D-09 1.79D-07 9.42D-09 11030.5
Total DFT energy = -454.294915991741
One electron energy = -1488.461920544833
Coulomb energy = 655.067252938032
Exchange-Corr. energy = -60.486423230619
Nuclear repulsion energy = 439.586174845680
Numeric. integr. density = 65.999947885616
Total iterative time = 407.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911801D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044180 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911555D+01
MO Center= -1.0D+00, -2.1D+00, 4.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047174 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439527D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457122 4 N s
97 0.058625 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438078D+01
MO Center= 9.0D-01, -8.8D-01, -7.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457104 8 N s
194 0.066715 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033513D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076039 6 C s 132 0.026746 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030185D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452866 10 C s
233 0.063032 10 C s 229 0.029120 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025849D+01
MO Center= -5.0D-01, 1.4D+00, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452711 3 C s
68 0.056797 3 C s 64 0.032919 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020959D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452627 2 C s
39 0.057153 2 C s 43 -0.051838 2 C s
14 0.047206 1 C s 35 0.033896 2 C s
44 0.025199 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018606D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057048 1 C s 6 0.037563 1 C s
14 0.035295 1 C s 43 -0.035140 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091557D+00
MO Center= 1.6D+00, 9.4D-02, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.332331 7 O s 132 0.246772 6 C s
165 0.220383 7 O s 190 0.195805 8 N s
93 0.186778 4 N s 258 0.129327 11 O s
157 -0.114790 7 O s 136 0.111943 6 C s
128 -0.107352 6 C s 229 0.106003 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059757D+00
MO Center= -2.4D-01, -1.3D+00, 2.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409754 11 O s 262 0.298969 11 O s
229 0.212672 10 C s 161 -0.185094 7 O s
165 -0.146889 7 O s 254 -0.141963 11 O s
233 0.106760 10 C s 225 -0.096555 10 C s
253 -0.092180 11 O s 260 0.091859 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923629D-01
MO Center= 1.0D+00, 7.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366685 4 N s 161 -0.280741 7 O s
165 -0.195527 7 O s 64 0.162918 3 C s
97 0.149268 4 N s 89 -0.123398 4 N s
258 -0.121924 11 O s 133 -0.121284 6 C px
190 0.121855 8 N s 129 -0.097697 6 C px
Vector 13 Occ=2.000000D+00 E=-9.402216D-01
MO Center= 7.3D-01, -3.7D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420327 8 N s 93 -0.226294 4 N s
194 0.195681 8 N s 258 -0.176008 11 O s
186 -0.143739 8 N s 97 -0.124842 4 N s
262 -0.116230 11 O s 134 -0.095290 6 C py
185 -0.094252 8 N s 230 0.086810 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305835D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335353 2 C s 64 0.226957 3 C s
6 0.195404 1 C s 14 0.139717 1 C s
93 -0.139522 4 N s 39 0.137226 2 C s
43 -0.129339 2 C s 31 -0.127750 2 C s
229 0.105427 10 C s 30 -0.086089 2 C s
Vector 15 Occ=2.000000D+00 E=-7.275912D-01
MO Center= -1.0D+00, 6.1D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309664 1 C s 64 -0.263883 3 C s
132 0.162076 6 C s 94 0.140783 4 N px
10 0.119282 1 C s 2 -0.114282 1 C s
161 -0.101137 7 O s 68 -0.099477 3 C s
36 -0.094623 2 C px 90 0.094993 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914216D-01
MO Center= -3.3D-01, 1.5D-01, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209466 10 C s 6 0.202597 1 C s
35 -0.120801 2 C s 95 0.113880 4 N py
64 0.113302 3 C s 190 0.112873 8 N s
191 0.110723 8 N px 215 0.110301 9 H s
231 -0.099177 10 C py 132 -0.094439 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756036D-01
MO Center= 5.9D-01, 6.3D-04, -3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234493 6 C s 229 -0.213948 10 C s
191 0.168216 8 N px 258 0.146837 11 O s
192 0.142518 8 N py 95 -0.135049 4 N py
64 0.129169 3 C s 262 0.127078 11 O s
118 -0.122844 5 H s 187 0.111406 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842402D-01
MO Center= -1.1D-01, 6.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218782 4 N px 35 0.198178 2 C s
65 -0.187945 3 C px 90 0.148198 4 N px
6 -0.137136 1 C s 61 -0.132150 3 C px
118 0.123842 5 H s 98 0.101355 4 N px
191 0.099682 8 N px 215 0.099167 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777413D-01
MO Center= -3.3D-02, 1.4D-01, 5.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165628 6 C py 230 0.165023 10 C px
95 -0.163384 4 N py 37 0.159037 2 C py
191 -0.144180 8 N px 130 0.114185 6 C py
91 -0.111944 4 N py 226 0.112167 10 C px
64 0.109976 3 C s 33 0.109231 2 C py
Vector 20 Occ=2.000000D+00 E=-5.336850D-01
MO Center= 4.0D-01, 3.4D-01, -2.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215520 8 N py 215 -0.176268 9 H s
66 0.149115 3 C py 188 0.147794 8 N py
313 0.136546 15 H s 214 -0.129339 9 H s
95 0.125039 4 N py 65 -0.110012 3 C px
312 0.109392 15 H s 118 0.108693 5 H s
Vector 21 Occ=2.000000D+00 E=-4.947861D-01
MO Center= 7.3D-01, 1.2D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198401 6 C pz 96 0.173615 4 N pz
193 0.173525 8 N pz 197 0.141943 8 N pz
100 0.140559 4 N pz 131 0.131753 6 C pz
232 0.126313 10 C pz 164 0.123852 7 O pz
92 0.114026 4 N pz 189 0.113987 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854730D-01
MO Center= -9.1D-02, 1.1D-01, 9.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179412 11 O s 262 -0.179123 11 O s
66 0.171879 3 C py 260 0.165946 11 O py
229 0.146760 10 C s 313 0.139411 15 H s
62 0.125866 3 C py 165 -0.125141 7 O s
132 0.120323 6 C s 95 -0.118971 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548514D-01
MO Center= 1.9D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299442 7 O px 165 0.291713 7 O s
161 0.227164 7 O s 158 0.215218 7 O px
133 -0.205685 6 C px 166 0.195026 7 O px
129 -0.140771 6 C px 14 0.137002 1 C s
132 -0.130481 6 C s 43 -0.116844 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414591D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243551 11 O s 260 0.233283 11 O py
231 -0.181155 10 C py 258 -0.173835 11 O s
256 0.167163 11 O py 264 0.150511 11 O py
259 0.146394 11 O px 8 0.130477 1 C py
227 -0.122976 10 C py 255 0.104204 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386124D-01
MO Center= -1.4D+00, -5.4D-02, 8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218385 1 C pz 5 0.155968 1 C pz
303 -0.150334 14 H s 293 0.148631 13 H s
13 0.137494 1 C pz 135 -0.129730 6 C pz
38 0.118135 2 C pz 164 -0.116594 7 O pz
302 -0.106220 14 H s 292 0.105068 13 H s
Vector 26 Occ=2.000000D+00 E=-4.179927D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249345 1 C px 36 -0.239781 2 C px
3 0.171563 1 C px 32 -0.162639 2 C px
40 -0.139913 2 C px 11 0.138336 1 C px
35 0.108909 2 C s 94 -0.102286 4 N px
230 0.093252 10 C px 43 0.092421 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102414D-01
MO Center= -7.3D-01, -6.1D-01, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212343 11 O pz 232 0.200416 10 C pz
265 0.176725 11 O pz 96 -0.146620 4 N pz
257 0.144713 11 O pz 9 -0.143597 1 C pz
193 0.137777 8 N pz 228 0.134538 10 C pz
236 0.121651 10 C pz 100 -0.118411 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012075D-01
MO Center= -2.3D+00, 2.0D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245213 1 C py 283 0.218175 12 H s
4 0.176295 1 C py 282 0.154768 12 H s
12 0.151329 1 C py 231 0.131299 10 C py
284 0.122065 12 H s 37 -0.107867 2 C py
293 -0.107641 13 H s 259 -0.105980 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718308D-01
MO Center= 4.5D-01, 6.8D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209297 4 N pz 164 -0.201618 7 O pz
67 0.194498 3 C pz 100 0.180345 4 N pz
168 -0.169154 7 O pz 71 0.138731 3 C pz
92 0.137650 4 N pz 160 -0.137565 7 O pz
63 0.129009 3 C pz 135 -0.118929 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092726D-01
MO Center= 1.9D+00, -4.1D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361498 7 O py 167 0.324220 7 O py
159 0.251116 7 O py 151 0.150361 6 C dxy
190 0.129057 8 N s 259 -0.129603 11 O px
263 -0.115570 11 O px 260 0.104774 11 O py
255 -0.090467 11 O px 264 0.089446 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009438D-01
MO Center= 7.9D-01, -9.2D-01, -6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304540 8 N pz 197 0.281180 8 N pz
261 -0.238997 11 O pz 164 -0.215541 7 O pz
265 -0.209258 11 O pz 189 0.201078 8 N pz
168 -0.187545 7 O pz 257 -0.163233 11 O pz
160 -0.147416 7 O pz 201 0.075343 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809242D-01
MO Center= -2.1D-01, -1.4D+00, 7.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327403 11 O px 263 0.305812 11 O px
255 0.228080 11 O px 163 0.182412 7 O py
167 0.171070 7 O py 260 -0.154398 11 O py
264 -0.143470 11 O py 191 0.127868 8 N px
159 0.126212 7 O py 256 -0.106789 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558925D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243371 2 C pz 100 -0.228011 4 N pz
96 -0.226845 4 N pz 42 0.208269 2 C pz
71 0.163606 3 C pz 34 0.160420 2 C pz
67 0.160478 3 C pz 164 0.159478 7 O pz
92 -0.150672 4 N pz 168 0.146733 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.694560D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583312 2 C pz 75 -0.549598 3 C pz
71 -0.408253 3 C pz 236 0.281204 10 C pz
67 -0.264534 3 C pz 42 0.243700 2 C pz
104 0.222982 4 N pz 232 0.208149 10 C pz
17 -0.194102 1 C pz 265 -0.186635 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.469599D-02
MO Center= -8.5D-03, 2.9D+00, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.426062 1 C s 315 -2.392787 15 H s
237 1.647556 10 C s 74 1.518919 3 C py
43 -1.395202 2 C s 120 -1.056731 5 H s
44 0.986580 2 C px 72 0.612346 3 C s
239 0.604883 10 C py 73 -0.549076 3 C px
Vector 36 Occ=0.000000D+00 E=-5.694323D-03
MO Center= 8.9D-01, 2.0D-02, -5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626488 2 C pz 139 0.535054 6 C pz
135 0.333601 6 C pz 75 -0.325788 3 C pz
240 -0.319248 10 C pz 236 -0.303536 10 C pz
168 -0.251205 7 O pz 131 0.220157 6 C pz
172 -0.214475 7 O pz 42 0.210503 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.207343D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.718685 1 C s 43 -4.961570 2 C s
237 2.687198 10 C s 285 -1.595125 12 H s
305 -1.223204 14 H s 295 -1.213938 13 H s
120 1.161579 5 H s 72 -1.046395 3 C s
239 0.901953 10 C py 44 0.836489 2 C px
Vector 38 Occ=0.000000D+00 E= 4.485545D-03
MO Center= 5.9D-01, -7.3D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.844684 2 C s 217 -1.644824 9 H s
315 1.637880 15 H s 101 1.478298 4 N s
14 -1.354219 1 C s 140 -1.356222 6 C s
44 -1.334073 2 C px 237 -1.106735 10 C s
285 1.097464 12 H s 238 0.848688 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561889D-02
MO Center= -3.1D-01, 3.3D-01, -3.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.819254 1 C s 43 -3.695682 2 C s
315 3.259524 15 H s 217 1.983676 9 H s
120 -1.891705 5 H s 72 -1.689687 3 C s
74 -1.613419 3 C py 305 -1.584159 14 H s
295 -1.403163 13 H s 198 1.192118 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830957D-02
MO Center= -1.6D+00, 2.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.978935 13 H s 305 -1.919529 14 H s
75 1.129449 3 C pz 46 -0.984615 2 C pz
240 0.550328 10 C pz 143 0.545454 6 C pz
104 -0.428411 4 N pz 43 0.343677 2 C s
201 -0.334642 8 N pz 17 -0.309041 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.742644D-02
MO Center= -1.2D+00, 7.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.070500 1 C s 43 -10.023728 2 C s
237 4.989148 10 C s 44 3.235894 2 C px
315 3.135421 15 H s 285 -3.101821 12 H s
15 2.492285 1 C px 45 2.230212 2 C py
72 -2.059132 3 C s 101 -2.060872 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655519D-02
MO Center= -7.3D-01, 3.6D-01, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.368008 1 C s 285 4.081325 12 H s
43 -3.899187 2 C s 237 3.143774 10 C s
315 -2.434340 15 H s 44 2.312411 2 C px
198 -1.852025 8 N s 15 1.774718 1 C px
295 -1.607928 13 H s 305 -1.495138 14 H s
Vector 43 Occ=0.000000D+00 E= 5.321693D-02
MO Center= -1.2D+00, 1.8D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.188382 14 H s 295 3.166553 13 H s
46 1.738223 2 C pz 17 -1.727916 1 C pz
75 -1.306936 3 C pz 240 -0.999248 10 C pz
143 -0.979408 6 C pz 201 0.580840 8 N pz
104 0.401397 4 N pz 71 0.170262 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.811604D-02
MO Center= -4.5D-01, 2.9D-01, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.540437 1 C pz 295 -1.307378 13 H s
75 1.281270 3 C pz 305 1.132226 14 H s
143 -0.956303 6 C pz 240 -0.831119 10 C pz
46 -0.824672 2 C pz 294 -0.362139 13 H s
315 -0.353757 15 H s 304 0.339310 14 H s
Vector 45 Occ=0.000000D+00 E= 7.216305D-02
MO Center= 5.2D-01, 2.9D-01, -2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.767148 15 H s 43 5.365530 2 C s
285 4.143211 12 H s 72 3.154351 3 C s
74 3.116404 3 C py 101 -2.802223 4 N s
141 -2.751496 6 C px 14 -2.386053 1 C s
44 -1.639754 2 C px 198 -1.552606 8 N s
Vector 46 Occ=0.000000D+00 E= 7.380535D-02
MO Center= -6.2D-01, 7.7D-01, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.062447 2 C s 14 -18.206783 1 C s
237 -8.582518 10 C s 44 -8.381592 2 C px
72 6.027870 3 C s 15 -4.897457 1 C px
73 3.168855 3 C px 45 -3.067370 2 C py
101 -3.079330 4 N s 140 2.891770 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233499D-02
MO Center= -1.1D+00, 9.4D-01, 9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.698314 1 C s 43 -15.571662 2 C s
237 8.933234 10 C s 44 7.706835 2 C px
315 -7.632841 15 H s 74 7.168621 3 C py
15 5.501755 1 C px 239 5.220335 10 C py
140 -5.082257 6 C s 45 2.140285 2 C py
Vector 48 Occ=0.000000D+00 E= 9.323161D-02
MO Center= -5.8D-01, 1.8D+00, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.931313 6 C s 315 -4.875102 15 H s
74 4.504927 3 C py 73 -3.022740 3 C px
120 -2.790627 5 H s 101 -2.389735 4 N s
72 2.255534 3 C s 238 -1.927574 10 C px
237 1.852926 10 C s 44 1.682470 2 C px
Vector 49 Occ=0.000000D+00 E= 9.828832D-02
MO Center= -7.8D-01, 2.8D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.930834 1 C pz 46 -1.078543 2 C pz
294 -1.021588 13 H s 304 0.989542 14 H s
295 -0.940867 13 H s 305 0.784384 14 H s
236 -0.446410 10 C pz 139 -0.408229 6 C pz
13 0.382246 1 C pz 201 0.382330 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085249D-01
MO Center= 7.1D-02, -4.2D-01, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.845910 8 N s 73 7.002213 3 C px
101 -7.020785 4 N s 43 5.544184 2 C s
14 -5.244125 1 C s 140 -5.230829 6 C s
237 -4.991416 10 C s 120 -4.131663 5 H s
45 4.076490 2 C py 217 3.173626 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127158D-01
MO Center= 7.6D-02, -5.2D-01, -1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.856115 14 H s 295 -2.720324 13 H s
240 2.674147 10 C pz 143 -1.675223 6 C pz
17 1.662510 1 C pz 46 -1.541662 2 C pz
75 0.896429 3 C pz 14 -0.505920 1 C s
269 -0.450419 11 O pz 43 0.369386 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141674D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.057743 1 C s 43 -9.378429 2 C s
238 -6.303662 10 C px 285 -4.030764 12 H s
237 3.902632 10 C s 217 3.749108 9 H s
198 3.666751 8 N s 45 3.516895 2 C py
295 -2.606159 13 H s 305 -2.530866 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198502D-01
MO Center= 2.8D-01, 3.4D-01, 1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.186990 1 C s 140 -7.479461 6 C s
73 6.144451 3 C px 237 4.643091 10 C s
141 4.300631 6 C px 142 -4.245082 6 C py
74 3.414308 3 C py 72 2.848335 3 C s
315 -2.681328 15 H s 266 -2.169887 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223319D-01
MO Center= -1.1D+00, 5.8D-01, -8.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.582457 1 C pz 295 -4.270535 13 H s
305 4.151619 14 H s 46 -1.455942 2 C pz
43 -1.230466 2 C s 143 1.161538 6 C pz
75 -0.917290 3 C pz 294 -0.841741 13 H s
304 0.836295 14 H s 45 0.577775 2 C py
Vector 55 Occ=0.000000D+00 E= 1.266616D-01
MO Center= -3.3D-01, -4.0D-01, 4.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.487033 2 C s 14 -13.787847 1 C s
238 9.515106 10 C px 45 -9.225291 2 C py
44 -7.657045 2 C px 142 5.396922 6 C py
72 4.620029 3 C s 15 -4.330534 1 C px
285 -3.826040 12 H s 237 -3.252200 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334911D-01
MO Center= 1.5D-01, -2.0D-01, -2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.378013 1 C s 140 -7.629271 6 C s
315 4.403869 15 H s 73 4.324973 3 C px
141 4.345363 6 C px 237 4.106230 10 C s
120 -3.538500 5 H s 238 3.369677 10 C px
16 -3.210065 1 C py 305 -2.988280 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417781D-01
MO Center= 8.6D-02, 8.8D-01, 1.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.875048 2 C s 14 -11.109128 1 C s
315 -8.832376 15 H s 72 8.686708 3 C s
74 5.493963 3 C py 103 -5.351661 4 N py
217 -4.143214 9 H s 68 -3.923102 3 C s
142 -3.659528 6 C py 285 3.454184 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442171D-01
MO Center= -9.9D-01, -4.7D-02, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.747524 2 C pz 240 -3.563127 10 C pz
75 -3.223742 3 C pz 17 -2.488885 1 C pz
143 0.720963 6 C pz 44 0.642305 2 C px
42 -0.449581 2 C pz 295 0.385834 13 H s
305 -0.343671 14 H s 238 -0.284437 10 C px
Vector 59 Occ=0.000000D+00 E= 1.532966D-01
MO Center= -1.4D+00, 4.0D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.442928 2 C s 14 11.732113 1 C s
140 7.793211 6 C s 285 -6.685973 12 H s
16 4.796357 1 C py 73 4.633536 3 C px
72 -4.440050 3 C s 315 3.903101 15 H s
101 -3.094618 4 N s 237 2.863669 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616595D-01
MO Center= -9.2D-01, 7.9D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.986061 12 H s 43 6.912065 2 C s
315 6.589049 15 H s 74 -6.442178 3 C py
14 -5.690864 1 C s 140 -5.480239 6 C s
15 -4.883931 1 C px 142 -4.094960 6 C py
101 3.847557 4 N s 102 3.585568 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728522D-01
MO Center= -6.7D-01, -2.3D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.936078 2 C s 14 -21.305396 1 C s
44 -11.448623 2 C px 237 -10.417489 10 C s
239 -6.754241 10 C py 15 -5.879210 1 C px
140 5.619106 6 C s 72 5.496797 3 C s
142 -5.432351 6 C py 74 -4.117726 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738278D-01
MO Center= -1.5D+00, 1.2D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.350480 14 H s 295 5.084571 13 H s
17 -4.132833 1 C pz 43 4.151508 2 C s
14 -3.404399 1 C s 44 -2.046084 2 C px
104 -2.025064 4 N pz 46 1.972280 2 C pz
240 -1.876920 10 C pz 237 -1.768401 10 C s
Vector 63 Occ=0.000000D+00 E= 1.810155D-01
MO Center= -5.0D-01, -1.3D-01, 6.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.255826 1 C s 43 -11.275483 2 C s
238 8.735831 10 C px 45 7.227838 2 C py
198 -6.965141 8 N s 15 6.271268 1 C px
16 -5.878678 1 C py 237 5.172710 10 C s
285 5.122432 12 H s 142 -3.693003 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963195D-01
MO Center= -5.1D-01, 4.1D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.613945 2 C s 14 39.050794 1 C s
44 21.633828 2 C px 237 20.215603 10 C s
15 8.763135 1 C px 45 7.111161 2 C py
238 -6.666360 10 C px 72 -6.553812 3 C s
239 6.442860 10 C py 101 -4.971671 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979682D-01
MO Center= 4.7D-01, 4.5D-01, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.548928 4 N s 140 -7.339674 6 C s
198 6.919667 8 N s 14 -6.348568 1 C s
136 -5.206288 6 C s 43 5.173215 2 C s
73 -4.741908 3 C px 74 4.432896 3 C py
315 -4.151641 15 H s 39 3.146979 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999313D-01
MO Center= -1.2D+00, 9.0D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.712129 1 C s 43 -4.711360 2 C s
44 2.512497 2 C px 237 2.470707 10 C s
294 -2.307130 13 H s 304 2.200834 14 H s
75 -2.029833 3 C pz 240 1.784471 10 C pz
104 1.645105 4 N pz 201 -1.572657 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055477D-01
MO Center= -1.4D+00, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.278780 1 C s 43 -67.255962 2 C s
237 31.669456 10 C s 44 29.043585 2 C px
15 14.768357 1 C px 72 -14.241554 3 C s
45 13.258558 2 C py 140 -11.549266 6 C s
239 5.302019 10 C py 199 5.140716 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117459D-01
MO Center= -1.4D-02, 2.6D-01, 2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.945884 6 C s 14 15.038270 1 C s
238 11.399378 10 C px 73 9.852107 3 C px
237 7.344535 10 C s 72 6.655416 3 C s
15 6.163927 1 C px 198 -6.064167 8 N s
74 5.939706 3 C py 102 5.648085 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127013D-01
MO Center= 8.7D-01, -1.2D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.052715 8 N pz 46 2.612268 2 C pz
104 2.393497 4 N pz 240 -2.372704 10 C pz
143 -2.056154 6 C pz 14 -1.843146 1 C s
75 -1.840690 3 C pz 295 1.568187 13 H s
305 -1.385940 14 H s 140 1.270891 6 C s
Vector 70 Occ=0.000000D+00 E= 2.345182D-01
MO Center= 3.3D-02, 7.7D-01, 6.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.783226 1 C s 43 -20.354254 2 C s
140 -17.177978 6 C s 73 8.489778 3 C px
44 6.744208 2 C px 45 6.737454 2 C py
15 6.603676 1 C px 72 -6.229867 3 C s
198 6.111764 8 N s 315 5.935746 15 H s
Vector 71 Occ=0.000000D+00 E= 2.408173D-01
MO Center= 9.8D-02, 1.0D-01, 3.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.061626 4 N s 74 5.857571 3 C py
315 -5.285980 15 H s 14 -5.156545 1 C s
73 -4.898211 3 C px 136 -3.988318 6 C s
45 -3.642845 2 C py 238 -2.395428 10 C px
198 2.210111 8 N s 43 1.828809 2 C s
Vector 72 Occ=0.000000D+00 E= 2.437908D-01
MO Center= -4.9D-01, -1.3D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.625682 1 C s 43 -21.485375 2 C s
73 8.440182 3 C px 44 7.727866 2 C px
45 7.640095 2 C py 237 7.324897 10 C s
140 -6.578098 6 C s 200 -6.432220 8 N py
15 6.354480 1 C px 238 -5.968155 10 C px
Vector 73 Occ=0.000000D+00 E= 2.609885D-01
MO Center= -7.9D-02, 3.7D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.925957 2 C s 14 -12.498526 1 C s
140 -8.716155 6 C s 238 6.759213 10 C px
198 -5.850960 8 N s 237 -5.669609 10 C s
74 -5.381206 3 C py 44 -4.581663 2 C px
285 4.283164 12 H s 72 3.845291 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630981D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.268323 2 C pz 240 -2.005715 10 C pz
172 1.894252 7 O pz 143 -1.840627 6 C pz
17 -1.540817 1 C pz 295 1.269202 13 H s
269 1.240849 11 O pz 305 -1.229225 14 H s
201 1.053363 8 N pz 168 -0.496909 7 O pz
Vector 75 Occ=0.000000D+00 E= 2.714626D-01
MO Center= 6.8D-01, -2.3D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.689747 2 C s 14 -15.176056 1 C s
44 -12.215776 2 C px 198 9.811374 8 N s
237 -9.486108 10 C s 238 6.935812 10 C px
45 -6.450304 2 C py 101 -6.322105 4 N s
140 -5.592595 6 C s 73 5.100866 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865559D-01
MO Center= 8.6D-01, 7.0D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.234914 4 N s 198 -10.031684 8 N s
238 6.928621 10 C px 74 -6.186287 3 C py
72 -6.061657 3 C s 73 -5.355066 3 C px
315 5.201603 15 H s 43 -4.414712 2 C s
102 -3.624473 4 N px 103 3.635940 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982372D-01
MO Center= 5.0D-01, 8.5D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.926781 8 N s 74 -13.300188 3 C py
315 11.132841 15 H s 14 -9.564450 1 C s
103 8.755112 4 N py 237 -7.826539 10 C s
238 -5.976641 10 C px 45 4.799027 2 C py
119 -4.521564 5 H s 142 4.347965 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031400D-01
MO Center= -4.6D-01, -8.0D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.400274 1 C s 238 8.977838 10 C px
198 -6.715454 8 N s 74 5.851169 3 C py
216 5.370003 9 H s 200 4.914880 8 N py
237 4.728393 10 C s 15 4.675968 1 C px
199 -4.445755 8 N px 239 4.442785 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043209D-01
MO Center= -2.1D-01, -1.3D+00, 9.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.987155 3 C px 140 -9.888826 6 C s
14 9.366515 1 C s 101 -8.407524 4 N s
45 7.994702 2 C py 233 -6.099107 10 C s
239 -6.103928 10 C py 136 -5.727426 6 C s
200 5.474669 8 N py 141 5.318474 6 C px
Vector 80 Occ=0.000000D+00 E= 3.178308D-01
MO Center= 1.1D-01, -9.0D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.831245 2 C px 43 -4.532352 2 C s
240 -4.283119 10 C pz 101 -4.205300 4 N s
140 -3.661602 6 C s 14 3.440815 1 C s
10 -3.105064 1 C s 103 -2.791364 4 N py
46 2.720156 2 C pz 15 2.554018 1 C px
Vector 81 Occ=0.000000D+00 E= 3.186355D-01
MO Center= -2.1D-01, -4.3D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.106174 2 C px 43 -8.451295 2 C s
101 -6.812653 4 N s 140 -5.766594 6 C s
14 5.560434 1 C s 10 -5.280968 1 C s
103 -4.998292 4 N py 119 4.620064 5 H s
15 4.236688 1 C px 237 3.806087 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283741D-01
MO Center= 1.4D-01, 1.4D-01, 9.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.382431 1 C s 43 -16.801323 2 C s
237 9.338345 10 C s 142 7.842942 6 C py
199 6.505582 8 N px 72 -5.550157 3 C s
102 -5.236864 4 N px 39 -4.351858 2 C s
10 3.876325 1 C s 103 -3.843178 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412107D-01
MO Center= 1.2D+00, -8.8D-02, -7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.514475 1 C s 140 -25.890951 6 C s
43 -22.479842 2 C s 44 19.534927 2 C px
237 18.437267 10 C s 141 11.129321 6 C px
15 6.629345 1 C px 45 5.578886 2 C py
39 -4.452927 2 C s 238 4.220907 10 C px
Vector 84 Occ=0.000000D+00 E= 3.574860D-01
MO Center= 3.4D-01, -9.3D-02, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.861973 2 C s 14 -15.102248 1 C s
238 12.168950 10 C px 72 7.980842 3 C s
140 -6.667317 6 C s 102 5.808492 4 N px
44 -5.726060 2 C px 200 5.415840 8 N py
169 -5.338181 7 O s 74 5.235142 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645022D-01
MO Center= -5.0D-01, -4.7D-01, 1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.900827 11 O s 74 7.743567 3 C py
200 -7.142989 8 N py 14 6.823391 1 C s
198 5.647065 8 N s 103 -5.535146 4 N py
45 -5.478764 2 C py 216 -5.365946 9 H s
237 5.012799 10 C s 142 4.923249 6 C py
Vector 86 Occ=0.000000D+00 E= 3.701788D-01
MO Center= 1.6D-01, -3.0D-01, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.375083 2 C s 14 -14.881486 1 C s
103 -9.745032 4 N py 44 -9.358405 2 C px
200 -8.324388 8 N py 237 -7.857515 10 C s
45 -6.548417 2 C py 238 6.197492 10 C px
72 5.757184 3 C s 198 -5.345746 8 N s
Vector 87 Occ=0.000000D+00 E= 3.958711D-01
MO Center= 2.5D-01, -2.4D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.210512 2 C s 74 -6.931710 3 C py
169 -5.995340 7 O s 73 5.654282 3 C px
315 5.544146 15 H s 44 -5.388873 2 C px
239 -5.057756 10 C py 266 -4.642004 11 O s
198 3.874736 8 N s 39 -3.698956 2 C s
Vector 88 Occ=0.000000D+00 E= 4.206522D-01
MO Center= 2.9D-01, -4.3D-01, -5.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.400757 2 C s 14 36.977892 1 C s
44 17.576311 2 C px 237 16.669870 10 C s
169 10.653156 7 O s 72 -9.640045 3 C s
15 8.092212 1 C px 140 -7.847253 6 C s
45 6.699314 2 C py 266 -5.926176 11 O s
Vector 89 Occ=0.000000D+00 E= 4.237746D-01
MO Center= -2.0D+00, 5.1D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.618232 2 C s 14 -3.174349 1 C s
17 -3.170143 1 C pz 305 -2.084763 14 H s
295 2.002630 13 H s 304 -1.901744 14 H s
294 1.879505 13 H s 44 -1.558103 2 C px
237 -1.447903 10 C s 46 1.307728 2 C pz
Vector 90 Occ=0.000000D+00 E= 4.478162D-01
MO Center= -7.2D-01, 4.4D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.190612 2 C s 14 -9.571149 1 C s
233 8.833282 10 C s 68 -8.738101 3 C s
72 6.651680 3 C s 101 6.455511 4 N s
198 -5.576920 8 N s 39 5.365773 2 C s
44 -5.295872 2 C px 103 -4.836552 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539404D-01
MO Center= -1.1D+00, -2.0D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.294531 1 C s 43 -47.229052 2 C s
237 23.380970 10 C s 44 20.372977 2 C px
140 -11.926027 6 C s 15 11.343467 1 C px
45 10.838451 2 C py 39 9.420319 2 C s
72 -7.873143 3 C s 68 -7.200218 3 C s
Vector 92 Occ=0.000000D+00 E= 4.618569D-01
MO Center= 6.3D-01, 2.2D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.361324 3 C s 199 7.653288 8 N px
233 7.238776 10 C s 10 -5.525459 1 C s
102 4.417913 4 N px 73 4.248500 3 C px
119 -3.948351 5 H s 266 3.916546 11 O s
40 -3.741776 2 C px 216 -3.563327 9 H s
Vector 93 Occ=0.000000D+00 E= 4.710823D-01
MO Center= -1.1D+00, 4.3D-01, 6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.946796 1 C pz 295 -1.446777 13 H s
305 1.325179 14 H s 43 1.007343 2 C s
294 -0.965779 13 H s 304 0.923009 14 H s
14 -0.855824 1 C s 75 -0.793426 3 C pz
13 -0.685676 1 C pz 293 0.597854 13 H s
Vector 94 Occ=0.000000D+00 E= 4.877474D-01
MO Center= -2.0D+00, 8.8D-03, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.033169 1 C s 43 -12.399279 2 C s
136 -6.788527 6 C s 238 -6.781343 10 C px
266 -5.785287 11 O s 237 5.267153 10 C s
233 4.933181 10 C s 16 4.650360 1 C py
44 4.499028 2 C px 285 -4.376379 12 H s
Vector 95 Occ=0.000000D+00 E= 5.078878D-01
MO Center= -6.5D-01, 2.6D-01, 7.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.790870 2 C s 39 6.266380 2 C s
102 3.925823 4 N px 140 -3.915626 6 C s
238 3.886484 10 C px 73 3.761047 3 C px
69 3.580076 3 C px 44 -3.223975 2 C px
101 -3.228062 4 N s 41 2.995563 2 C py
Vector 96 Occ=0.000000D+00 E= 5.182799D-01
MO Center= -1.8D+00, 7.7D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.334297 2 C pz 17 -2.370011 1 C pz
13 2.309356 1 C pz 305 -2.099097 14 H s
295 2.073392 13 H s 240 -1.665312 10 C pz
304 1.576996 14 H s 294 -1.410690 13 H s
75 -0.876807 3 C pz 42 -0.865729 2 C pz
Vector 97 Occ=0.000000D+00 E= 5.237944D-01
MO Center= -9.5D-01, 1.2D+00, 4.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.773070 3 C pz 304 1.420098 14 H s
294 -1.323462 13 H s 75 -1.126948 3 C pz
43 0.929650 2 C s 13 0.859530 1 C pz
14 -0.833979 1 C s 67 -0.740814 3 C pz
143 0.741713 6 C pz 17 0.611571 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.301788D-01
MO Center= -4.7D-01, 1.1D-01, 1.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.051948 2 C s 14 -18.584876 1 C s
44 -11.702550 2 C px 136 -10.030200 6 C s
237 -9.022035 10 C s 45 -6.751019 2 C py
140 -6.528978 6 C s 200 6.553458 8 N py
101 6.451822 4 N s 198 6.456715 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362182D-01
MO Center= -5.4D-01, 8.8D-01, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.412706 10 C s 73 -9.080630 3 C px
101 8.552346 4 N s 140 7.862376 6 C s
68 -7.467817 3 C s 198 -7.308682 8 N s
136 6.208324 6 C s 314 -4.918799 15 H s
45 -4.735851 2 C py 103 4.651553 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573863D-01
MO Center= -2.2D+00, 7.8D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.355914 2 C s 10 -19.195914 1 C s
14 -18.976473 1 C s 237 -10.082669 10 C s
44 -8.137442 2 C px 101 -6.110478 4 N s
72 6.049968 3 C s 6 5.984397 1 C s
68 5.040521 3 C s 239 -4.840040 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659851D-01
MO Center= -2.2D-01, -1.2D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.076572 2 C s 14 -11.723842 1 C s
101 -10.035186 4 N s 44 -9.454391 2 C px
198 -8.661086 8 N s 238 7.809959 10 C px
68 6.358967 3 C s 72 6.291395 3 C s
233 5.843289 10 C s 200 5.598429 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734750D-01
MO Center= -7.8D-01, -3.8D-01, 4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.082169 1 C pz 295 2.041276 13 H s
305 -1.923857 14 H s 304 1.477219 14 H s
236 1.371468 10 C pz 294 -1.185856 13 H s
46 -1.140820 2 C pz 139 -1.070234 6 C pz
17 -0.792645 1 C pz 28 -0.738525 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.838862D-01
MO Center= -4.8D-01, -6.4D-02, 2.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.458412 1 C pz 46 -1.612432 2 C pz
139 1.575937 6 C pz 304 1.467367 14 H s
294 -1.451307 13 H s 305 -1.322393 14 H s
295 1.257378 13 H s 75 0.936843 3 C pz
240 0.925961 10 C pz 303 0.880364 14 H s
Vector 104 Occ=0.000000D+00 E= 5.916235D-01
MO Center= -1.3D+00, -1.3D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.203026 10 C s 198 -7.989685 8 N s
39 -6.905255 2 C s 12 3.346362 1 C py
136 3.210374 6 C s 238 2.949602 10 C px
229 -2.836027 10 C s 194 -2.641858 8 N s
140 2.250015 6 C s 284 -2.119764 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002325D-01
MO Center= -7.8D-01, 1.7D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.098131 3 C s 74 10.616165 3 C py
101 -8.407061 4 N s 237 7.744548 10 C s
14 7.700771 1 C s 140 7.245054 6 C s
43 -7.189551 2 C s 314 -6.895217 15 H s
315 -6.387608 15 H s 136 5.510633 6 C s
Vector 106 Occ=0.000000D+00 E= 6.114086D-01
MO Center= 1.9D-01, 2.1D-01, 3.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.491713 10 C pz 139 1.215379 6 C pz
43 -0.885608 2 C s 14 0.858336 1 C s
42 -0.789576 2 C pz 136 0.734718 6 C s
154 0.657410 6 C dyz 104 -0.641699 4 N pz
201 -0.544869 8 N pz 84 -0.515518 3 C dxz
Vector 107 Occ=0.000000D+00 E= 6.141157D-01
MO Center= -4.9D-01, 1.1D-01, 3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.753381 6 C s 14 15.496885 1 C s
43 -15.482828 2 C s 39 -9.685965 2 C s
198 -8.198201 8 N s 237 7.888881 10 C s
10 7.218982 1 C s 45 6.298850 2 C py
101 -5.767179 4 N s 44 5.334408 2 C px
Vector 108 Occ=0.000000D+00 E= 6.236975D-01
MO Center= -8.1D-01, 3.3D-01, 4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.057023 2 C pz 42 -1.858381 2 C pz
236 1.198038 10 C pz 17 -0.915478 1 C pz
240 -0.809283 10 C pz 13 0.795696 1 C pz
75 -0.794184 3 C pz 249 -0.602892 10 C dxz
154 -0.584587 6 C dyz 38 0.531312 2 C pz
Vector 109 Occ=0.000000D+00 E= 6.323452D-01
MO Center= 8.4D-01, 4.8D-01, -3.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.588904 2 C s 14 -13.935297 1 C s
199 -8.466297 8 N px 136 -8.358689 6 C s
102 7.742696 4 N px 237 -7.361879 10 C s
142 -7.243150 6 C py 44 -7.142022 2 C px
72 6.943051 3 C s 198 -5.876089 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414567D-01
MO Center= 7.4D-01, 2.6D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.458075 6 C s 39 9.949003 2 C s
10 -9.832286 1 C s 14 -8.241012 1 C s
140 7.680606 6 C s 169 -5.751281 7 O s
132 -5.622293 6 C s 238 -4.100399 10 C px
200 -3.549922 8 N py 304 3.400865 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568399D-01
MO Center= 1.6D-01, 1.1D-01, -9.7D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.236126 10 C s 43 12.658905 2 C s
68 9.013322 3 C s 101 -7.971412 4 N s
238 7.028377 10 C px 72 4.997961 3 C s
198 -4.500451 8 N s 229 -4.417968 10 C s
44 -4.388514 2 C px 199 4.148849 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692430D-01
MO Center= -5.9D-01, -2.7D-01, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.382797 2 C s 10 9.320057 1 C s
266 -6.368513 11 O s 74 5.807798 3 C py
233 5.803766 10 C s 40 4.740507 2 C px
45 -4.001030 2 C py 68 3.940707 3 C s
234 -3.763934 10 C px 314 -3.643039 15 H s
Vector 113 Occ=0.000000D+00 E= 6.842522D-01
MO Center= -5.1D-01, -1.1D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.518762 10 C s 39 11.047318 2 C s
14 -7.025582 1 C s 200 6.692025 8 N py
44 6.568364 2 C px 103 6.264989 4 N py
119 -5.721898 5 H s 140 -5.097716 6 C s
40 4.876679 2 C px 216 4.879198 9 H s
Vector 114 Occ=0.000000D+00 E= 6.913271D-01
MO Center= 4.2D-01, 9.1D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.546602 2 C pz 13 -1.322171 1 C pz
104 -1.053707 4 N pz 39 -1.048012 2 C s
233 1.025319 10 C s 304 -0.934105 14 H s
75 0.906699 3 C pz 126 0.753828 5 H pz
46 -0.713012 2 C pz 103 -0.637209 4 N py
Vector 115 Occ=0.000000D+00 E= 6.962632D-01
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.376987 8 N py 216 7.842380 9 H s
68 7.310107 3 C s 238 6.709444 10 C px
103 6.609337 4 N py 119 -6.189945 5 H s
10 -5.680977 1 C s 44 -5.576028 2 C px
101 5.588627 4 N s 198 -5.171694 8 N s
Vector 116 Occ=0.000000D+00 E= 7.109139D-01
MO Center= 3.1D-01, -6.0D-01, -5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -1.898449 8 N s 46 1.828015 2 C pz
201 1.712240 8 N pz 240 -1.546172 10 C pz
39 -1.140990 2 C s 68 1.124957 3 C s
139 -1.034505 6 C pz 140 1.006727 6 C s
17 -0.966028 1 C pz 13 0.950602 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.122267D-01
MO Center= 3.4D-01, -1.2D-01, -1.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.639633 8 N s 39 7.785366 2 C s
140 -6.423163 6 C s 68 -5.544867 3 C s
41 5.366170 2 C py 101 -5.381152 4 N s
97 -4.697693 4 N s 70 4.626842 3 C py
10 -3.937187 1 C s 138 3.794220 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350851D-01
MO Center= 7.6D-01, 2.7D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.701768 1 C s 43 -18.312950 2 C s
140 -13.652316 6 C s 237 12.865732 10 C s
44 11.234555 2 C px 198 -6.666474 8 N s
101 6.370199 4 N s 233 6.353329 10 C s
15 5.364731 1 C px 68 5.355835 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511833D-01
MO Center= 8.5D-02, -6.4D-02, -1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.072146 2 C s 68 -12.734479 3 C s
43 12.286666 2 C s 198 -7.480514 8 N s
40 7.394333 2 C px 103 -7.383731 4 N py
97 6.882632 4 N s 235 -6.709806 10 C py
72 5.890054 3 C s 74 5.761278 3 C py
Vector 120 Occ=0.000000D+00 E= 7.709946D-01
MO Center= 3.9D-01, 8.0D-03, -2.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.227744 2 C pz 201 1.147362 8 N pz
240 -1.076273 10 C pz 17 -1.067214 1 C pz
154 0.971771 6 C dyz 236 -0.802897 10 C pz
305 -0.793967 14 H s 295 0.785620 13 H s
251 0.672848 10 C dyz 71 -0.657294 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.778127D-01
MO Center= 3.4D-01, 1.2D+00, -1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.095373 4 N pz 100 -1.156894 4 N pz
42 1.100381 2 C pz 75 -1.064734 3 C pz
71 -1.026185 3 C pz 143 -0.897792 6 C pz
236 -0.754918 10 C pz 13 -0.740175 1 C pz
201 0.732085 8 N pz 96 0.680137 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918827D-01
MO Center= 4.6D-01, 6.4D-01, -2.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.436486 8 N s 101 14.265636 4 N s
68 -9.864688 3 C s 103 -8.785170 4 N py
97 -8.131810 4 N s 233 5.934441 10 C s
45 -5.842266 2 C py 199 5.414135 8 N px
119 5.357880 5 H s 70 5.230542 3 C py
Vector 123 Occ=0.000000D+00 E= 8.106314D-01
MO Center= 1.3D-01, -3.1D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.804244 1 C s 43 -5.009060 2 C s
10 -2.978452 1 C s 39 2.751726 2 C s
44 2.583271 2 C px 101 -2.489830 4 N s
237 2.447950 10 C s 97 1.958756 4 N s
233 -1.870137 10 C s 40 -1.718721 2 C px
Vector 124 Occ=0.000000D+00 E= 8.120774D-01
MO Center= -2.0D-01, 4.5D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.943626 1 C s 43 -15.925421 2 C s
39 9.553168 2 C s 10 -9.411655 1 C s
44 8.204031 2 C px 237 8.075052 10 C s
101 -7.605034 4 N s 97 6.142826 4 N s
233 -5.947545 10 C s 136 -5.479695 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336584D-01
MO Center= -1.6D+00, 2.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.778262 2 C pz 84 0.741250 3 C dxz
249 0.744168 10 C dxz 233 -0.662634 10 C s
86 0.613166 3 C dyz 152 0.567662 6 C dxz
310 -0.520781 14 H py 300 0.501248 13 H py
291 -0.496050 12 H pz 101 -0.485851 4 N s
Vector 126 Occ=0.000000D+00 E= 8.406510D-01
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.363353 2 C s 233 -10.799791 10 C s
14 6.258441 1 C s 140 -6.285520 6 C s
10 -4.907313 1 C s 97 4.634161 4 N s
73 4.287510 3 C px 41 -3.869588 2 C py
169 -3.816271 7 O s 200 3.816730 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584714D-01
MO Center= -2.8D-01, 6.0D-01, 1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.850211 1 C s 69 -6.953053 3 C px
39 -6.522797 2 C s 138 5.985164 6 C py
234 5.541670 10 C px 198 5.481024 8 N s
41 -5.022603 2 C py 98 -4.543491 4 N px
40 4.169336 2 C px 43 4.061368 2 C s
Vector 128 Occ=0.000000D+00 E= 8.930466D-01
MO Center= -6.9D-01, 2.5D-01, 1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.913796 6 C dxz 194 -0.897929 8 N s
100 0.877930 4 N pz 10 0.778370 1 C s
104 -0.639117 4 N pz 249 -0.642145 10 C dxz
84 -0.611005 3 C dxz 14 -0.538198 1 C s
291 -0.533479 12 H pz 39 -0.439183 2 C s
Vector 129 Occ=0.000000D+00 E= 9.024400D-01
MO Center= 1.1D-01, -1.1D-01, 1.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.858961 8 N s 10 8.530282 1 C s
97 7.836034 4 N s 266 6.009912 11 O s
262 5.594788 11 O s 235 5.543477 10 C py
233 -4.973382 10 C s 39 -4.566179 2 C s
138 -4.435270 6 C py 234 4.210685 10 C px
Vector 130 Occ=0.000000D+00 E= 9.174395D-01
MO Center= -4.0D-01, -9.4D-02, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.287131 8 N s 14 5.946599 1 C s
138 4.493620 6 C py 43 -4.198020 2 C s
237 4.030695 10 C s 97 -3.660310 4 N s
233 -3.619227 10 C s 40 3.508199 2 C px
234 -3.452868 10 C px 199 3.102404 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470551D-01
MO Center= 8.8D-02, -2.7D-01, -7.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.259987 1 C s 43 -12.954645 2 C s
194 12.325517 8 N s 39 -9.760463 2 C s
234 -8.779881 10 C px 136 -7.674521 6 C s
137 7.513066 6 C px 140 -6.914096 6 C s
44 6.871395 2 C px 10 6.662894 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674199D-01
MO Center= -1.2D+00, 5.1D-01, 9.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.928646 2 C pz 71 -1.515391 3 C pz
86 1.303391 3 C dyz 100 1.096928 4 N pz
236 -0.824412 10 C pz 13 -0.808319 1 C pz
197 0.579937 8 N pz 303 -0.571921 14 H s
293 0.568754 13 H s 17 0.537501 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926198D-01
MO Center= -8.5D-02, 2.4D-01, 1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.000339 8 N pz 71 1.313027 3 C pz
154 1.308103 6 C dyz 100 -1.101178 4 N pz
13 0.934653 1 C pz 68 0.920990 3 C s
28 -0.898772 1 C dyz 249 -0.897523 10 C dxz
321 -0.798091 15 H pz 303 0.749238 14 H s
Vector 134 Occ=0.000000D+00 E= 9.989725D-01
MO Center= -5.9D-01, 7.0D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.914630 3 C s 97 -10.890420 4 N s
40 -9.389556 2 C px 39 -6.612224 2 C s
234 5.646696 10 C px 41 -5.200557 2 C py
43 5.028982 2 C s 70 -4.947847 3 C py
14 -4.175682 1 C s 169 -4.039070 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019280D+00
MO Center= -6.4D-01, 4.0D-01, 4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.296111 10 C s 10 -8.170196 1 C s
97 -6.835073 4 N s 40 -6.647682 2 C px
136 6.561063 6 C s 69 6.324630 3 C px
41 6.227601 2 C py 68 5.665235 3 C s
235 4.291916 10 C py 102 3.331453 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046957D+00
MO Center= -7.6D-01, 8.1D-02, 7.3D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.651448 2 C px 10 3.452105 1 C s
233 -3.037405 10 C s 194 2.409897 8 N s
68 -2.306796 3 C s 235 -1.989460 10 C py
39 1.636814 2 C s 251 1.596819 10 C dyz
42 -1.514904 2 C pz 70 1.515346 3 C py
Vector 137 Occ=0.000000D+00 E= 1.048696D+00
MO Center= -1.1D+00, -1.0D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.546473 2 C px 10 8.911259 1 C s
233 -7.726797 10 C s 194 6.277547 8 N s
68 -5.745341 3 C s 235 -4.820453 10 C py
39 4.030980 2 C s 70 4.043355 3 C py
43 -3.584078 2 C s 169 3.419952 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066560D+00
MO Center= 2.7D-01, -2.2D-01, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.772005 1 C pz 100 -1.449859 4 N pz
42 -1.199436 2 C pz 197 -1.104094 8 N pz
168 1.016596 7 O pz 265 0.971988 11 O pz
71 0.858189 3 C pz 172 -0.845244 7 O pz
139 0.838737 6 C pz 152 -0.826912 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094558D+00
MO Center= 4.0D-01, 3.7D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.545556 3 C s 40 -6.465866 2 C px
266 6.023058 11 O s 10 -5.763661 1 C s
70 -5.654656 3 C py 39 -5.481249 2 C s
169 -5.223427 7 O s 238 5.083132 10 C px
140 -4.856771 6 C s 235 4.839719 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105529D+00
MO Center= 3.6D-01, -6.2D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.282477 6 C s 39 -5.978021 2 C s
235 4.219121 10 C py 266 3.432152 11 O s
169 -3.005543 7 O s 141 2.626948 6 C px
196 -2.370707 8 N py 140 -2.333667 6 C s
239 2.225324 10 C py 41 2.177590 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109876D+00
MO Center= -8.6D-01, 1.5D-01, 3.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.290337 1 C pz 293 -1.512365 13 H s
303 1.488393 14 H s 100 1.401561 4 N pz
28 -1.327105 1 C dyz 17 -1.068226 1 C pz
265 0.899704 11 O pz 240 0.868031 10 C pz
152 0.841572 6 C dxz 86 -0.803103 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116822D+00
MO Center= 6.3D-01, 2.5D-01, -4.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.550464 10 C s 39 -8.076166 2 C s
235 4.398569 10 C py 40 -4.240790 2 C px
41 3.997105 2 C py 43 -3.728980 2 C s
262 -3.301031 11 O s 10 -3.248328 1 C s
165 2.810976 7 O s 198 -2.659668 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123534D+00
MO Center= -2.1D-02, 6.3D-01, 5.9D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.166016 1 C pz 168 -1.099288 7 O pz
84 1.058701 3 C dxz 100 -1.036278 4 N pz
26 1.013566 1 C dxz 86 -0.928783 3 C dyz
42 -0.847484 2 C pz 46 0.787716 2 C pz
304 0.774622 14 H s 294 -0.751019 13 H s
Vector 144 Occ=0.000000D+00 E= 1.135516D+00
MO Center= -4.1D-02, -2.1D-01, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.487793 3 C s 43 6.438121 2 C s
41 -5.819355 2 C py 233 -5.632311 10 C s
39 -5.276223 2 C s 235 -5.182275 10 C py
70 -4.757697 3 C py 136 4.500296 6 C s
14 -4.139859 1 C s 99 4.020448 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140514D+00
MO Center= -1.9D-01, -1.0D+00, 1.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.353507 10 C s 136 9.179201 6 C s
194 -8.368622 8 N s 97 -8.085335 4 N s
266 -5.175434 11 O s 39 -4.843765 2 C s
137 -4.489922 6 C px 196 -3.659797 8 N py
41 3.500322 2 C py 43 3.488364 2 C s
Vector 146 Occ=0.000000D+00 E= 1.172353D+00
MO Center= 1.1D+00, 7.8D-02, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.433078 7 O pz 240 -1.333766 10 C pz
197 1.301442 8 N pz 139 -1.196894 6 C pz
46 1.163384 2 C pz 13 0.988453 1 C pz
172 -0.977042 7 O pz 100 0.956723 4 N pz
143 0.924679 6 C pz 249 -0.782018 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180103D+00
MO Center= 1.1D+00, 3.8D-02, -9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.196269 2 C s 43 5.484936 2 C s
41 5.084587 2 C py 233 -4.400204 10 C s
194 4.329604 8 N s 69 4.224649 3 C px
73 3.658063 3 C px 169 -3.612382 7 O s
142 -3.462596 6 C py 102 3.344442 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189942D+00
MO Center= -6.3D-01, 3.1D-01, 8.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.073740 1 C s 43 -19.397925 2 C s
136 -9.735207 6 C s 237 8.881439 10 C s
39 8.773811 2 C s 44 8.126877 2 C px
10 7.744960 1 C s 97 7.578152 4 N s
165 6.999987 7 O s 233 -6.762301 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190410D+00
MO Center= -1.0D+00, -1.1D+00, 4.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.830353 1 C s 43 -3.819657 2 C s
13 2.492430 1 C pz 237 1.774241 10 C s
44 1.677704 2 C px 42 -1.622793 2 C pz
136 -1.628275 6 C s 265 -1.570401 11 O pz
97 1.553780 4 N s 240 -1.480558 10 C pz
Vector 150 Occ=0.000000D+00 E= 1.216427D+00
MO Center= -1.9D-01, 3.2D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.504428 2 C s 14 20.898397 1 C s
136 11.186690 6 C s 237 10.458843 10 C s
44 9.493709 2 C px 97 -8.291207 4 N s
194 -7.201052 8 N s 233 6.769553 10 C s
10 5.915825 1 C s 262 -5.369322 11 O s
Vector 151 Occ=0.000000D+00 E= 1.230050D+00
MO Center= -1.1D+00, -3.5D-01, 7.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.451753 2 C s 233 14.391038 10 C s
14 -12.432453 1 C s 10 -9.052349 1 C s
44 -7.062242 2 C px 41 6.960731 2 C py
235 6.974159 10 C py 237 -6.556764 10 C s
40 -5.460759 2 C px 238 5.029990 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234047D+00
MO Center= -9.4D-01, 1.5D-01, 1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.953278 2 C s 39 3.732167 2 C s
14 -3.254774 1 C s 233 -3.054882 10 C s
136 -2.204497 6 C s 44 -1.755531 2 C px
237 -1.690434 10 C s 57 1.614677 2 C dyz
97 1.581782 4 N s 68 -1.560385 3 C s
Vector 153 Occ=0.000000D+00 E= 1.239079D+00
MO Center= -4.0D-01, 8.1D-02, 7.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.074794 2 C s 39 19.393654 2 C s
14 -17.203637 1 C s 233 -15.617284 10 C s
136 -13.046641 6 C s 97 9.509777 4 N s
44 -8.924869 2 C px 237 -8.899336 10 C s
68 -6.887704 3 C s 70 6.636243 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256062D+00
MO Center= -7.0D-01, 2.0D-01, 4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.142283 10 C s 39 9.818919 2 C s
43 -7.116913 2 C s 68 -6.008233 3 C s
14 5.905567 1 C s 41 -5.215692 2 C py
235 -4.478491 10 C py 44 3.945481 2 C px
64 3.451243 3 C s 97 -3.330404 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276091D+00
MO Center= -6.7D-01, 7.1D-01, 6.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.553442 3 C s 39 -12.585263 2 C s
70 -10.663287 3 C py 194 -10.353275 8 N s
40 -9.924892 2 C px 41 -9.615752 2 C py
101 -9.164480 4 N s 97 -8.986899 4 N s
234 6.340493 10 C px 98 6.108772 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281396D+00
MO Center= -6.3D-01, -1.3D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.877711 2 C s 43 6.605005 2 C s
136 -6.555476 6 C s 262 -6.225280 11 O s
97 -6.031713 4 N s 233 6.035624 10 C s
69 5.910076 3 C px 98 5.897907 4 N px
140 -5.739437 6 C s 238 5.652251 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303063D+00
MO Center= -1.0D+00, -5.1D-02, 7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.168961 1 C pz 55 1.618301 2 C dxz
57 -1.306746 2 C dyz 304 1.155471 14 H s
294 -1.058575 13 H s 210 0.815477 8 N dxz
251 -0.816465 10 C dyz 86 0.733722 3 C dyz
28 0.713494 1 C dyz 291 -0.710227 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313675D+00
MO Center= -7.2D-01, -2.2D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.866819 2 C s 136 -10.311559 6 C s
233 9.412004 10 C s 194 7.320145 8 N s
68 -5.518622 3 C s 196 5.092212 8 N py
235 -4.930900 10 C py 262 -4.505784 11 O s
43 4.048157 2 C s 70 3.779115 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340917D+00
MO Center= -5.7D-01, 3.9D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.548999 10 C s 43 10.961489 2 C s
68 -8.363206 3 C s 41 7.345928 2 C py
136 -5.917013 6 C s 165 5.450292 7 O s
14 -5.224013 1 C s 103 -4.670070 4 N py
44 -4.342476 2 C px 69 4.321877 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351929D+00
MO Center= 1.1D-01, 1.4D-01, -7.9D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.129401 2 C s 138 -5.512246 6 C py
69 4.875134 3 C px 41 4.741185 2 C py
99 -4.695863 4 N py 137 4.379523 6 C px
199 -4.350376 8 N px 98 4.213766 4 N px
233 -4.149474 10 C s 10 -3.824968 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373338D+00
MO Center= -2.6D-01, -4.7D-02, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.290924 1 C dyz 136 1.293114 6 C s
26 -1.235744 1 C dxz 212 -1.235393 8 N dyz
43 -1.164038 2 C s 262 1.048530 11 O s
46 -1.028470 2 C pz 17 0.951555 1 C pz
235 0.955970 10 C py 210 -0.871064 8 N dxz
Vector 162 Occ=0.000000D+00 E= 1.379989D+00
MO Center= -2.9D-01, 5.7D-01, 2.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.666583 6 C s 43 -9.106123 2 C s
262 7.801027 11 O s 233 6.783002 10 C s
235 6.645687 10 C py 68 -5.074745 3 C s
14 4.900571 1 C s 165 -4.542399 7 O s
40 -4.159045 2 C px 39 3.941570 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397359D+00
MO Center= 4.2D-01, 9.6D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.279307 3 C s 233 -9.076990 10 C s
119 -6.147091 5 H s 102 5.557479 4 N px
195 -5.375636 8 N px 234 -4.093939 10 C px
199 -3.727788 8 N px 64 -3.344423 3 C s
98 3.360120 4 N px 103 3.351384 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412570D+00
MO Center= -2.9D-01, -3.4D-01, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.732340 6 C s 39 7.446546 2 C s
68 -7.463487 3 C s 43 -6.109925 2 C s
137 -5.429401 6 C px 262 -5.158009 11 O s
235 -4.866372 10 C py 216 -4.684059 9 H s
165 3.998894 7 O s 69 -3.968176 3 C px
Vector 165 Occ=0.000000D+00 E= 1.425944D+00
MO Center= -1.9D+00, -7.9D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.596418 1 C dyz 13 2.576616 1 C pz
293 -2.558187 13 H s 303 2.569962 14 H s
9 1.743954 1 C pz 304 1.745642 14 H s
294 -1.674582 13 H s 301 1.447697 13 H pz
311 1.400207 14 H pz 305 -1.047584 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446721D+00
MO Center= -5.5D-01, -5.6D-03, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.227480 2 C s 233 4.622216 10 C s
216 -4.591855 9 H s 14 -4.147133 1 C s
45 -3.802172 2 C py 198 3.679090 8 N s
195 3.485555 8 N px 68 3.468029 3 C s
136 -3.362749 6 C s 39 -3.253049 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455048D+00
MO Center= -2.9D-01, 2.4D-01, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.106730 2 C px 136 11.358266 6 C s
39 9.227458 2 C s 97 8.976192 4 N s
68 -7.546030 3 C s 235 -7.456344 10 C py
70 7.274869 3 C py 194 6.364841 8 N s
266 -6.095979 11 O s 233 5.944502 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468617D+00
MO Center= -7.4D-01, 8.3D-03, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.937032 3 C s 136 8.920760 6 C s
101 -8.026084 4 N s 39 -6.582462 2 C s
10 5.522697 1 C s 97 -5.197415 4 N s
233 4.931558 10 C s 195 -3.878079 8 N px
41 -3.823512 2 C py 64 -3.689511 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480687D+00
MO Center= -2.6D-01, 3.1D-01, 2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.997727 2 C dyz 26 1.879592 1 C dxz
28 -1.842904 1 C dyz 84 1.662872 3 C dxz
86 1.445347 3 C dyz 55 1.387468 2 C dxz
113 1.217000 4 N dxz 212 -0.820992 8 N dyz
14 0.762094 1 C s 10 0.751808 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486384D+00
MO Center= -7.2D-01, 8.6D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.045803 1 C s 43 -7.843007 2 C s
10 7.374321 1 C s 39 6.342801 2 C s
136 -6.365228 6 C s 74 6.055377 3 C py
103 -5.766473 4 N py 68 -5.395038 3 C s
70 5.113082 3 C py 119 4.925783 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492470D+00
MO Center= -1.6D-01, 1.7D-02, 1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.166322 1 C dyz 293 1.999518 13 H s
303 -1.983685 14 H s 13 -1.569601 1 C pz
26 1.434337 1 C dxz 210 -1.278209 8 N dxz
57 -1.170686 2 C dyz 251 -1.088819 10 C dyz
295 -1.034813 13 H s 305 1.023560 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510943D+00
MO Center= -1.2D+00, 2.2D-01, 6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.713559 2 C s 233 -14.088608 10 C s
68 -13.985315 3 C s 10 -12.825089 1 C s
195 -5.811393 8 N px 40 5.219476 2 C px
198 4.844698 8 N s 6 4.417554 1 C s
29 4.157471 1 C dzz 70 4.043487 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519758D+00
MO Center= 2.0D-01, 3.1D-01, 2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.248684 1 C dxz 303 -1.540485 14 H s
293 1.459507 13 H s 212 -1.363387 8 N dyz
84 -1.319497 3 C dxz 115 1.311628 4 N dyz
13 -1.217986 1 C pz 152 -1.193467 6 C dxz
136 1.033313 6 C s 294 1.035750 13 H s
Vector 174 Occ=0.000000D+00 E= 1.522950D+00
MO Center= 1.2D-01, -3.5D-01, -8.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.786612 2 C s 198 -11.635822 8 N s
68 -11.516958 3 C s 97 8.769519 4 N s
101 7.681310 4 N s 194 -7.162444 8 N s
40 6.433911 2 C px 138 -5.925132 6 C py
70 5.374717 3 C py 14 4.934532 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533546D+00
MO Center= 6.3D-01, 3.6D-01, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.762831 6 C s 137 -12.226578 6 C px
165 11.099069 7 O s 97 -9.861366 4 N s
101 -8.492088 4 N s 194 -8.337811 8 N s
68 7.541453 3 C s 195 6.671356 8 N px
99 6.472507 4 N py 132 -5.792859 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565649D+00
MO Center= -1.7D-01, 4.1D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.408409 4 N px 41 8.217383 2 C py
233 8.066933 10 C s 69 7.876790 3 C px
235 6.023628 10 C py 138 -5.470316 6 C py
14 -4.707619 1 C s 140 4.343218 6 C s
40 -3.921653 2 C px 99 -3.833875 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591697D+00
MO Center= -1.1D+00, 6.5D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.253508 8 N s 98 -6.092651 4 N px
234 -6.004676 10 C px 41 5.418873 2 C py
140 -4.444786 6 C s 40 4.413102 2 C px
195 -4.137459 8 N px 165 -4.002623 7 O s
64 -3.827939 3 C s 262 -3.809974 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619091D+00
MO Center= -8.4D-01, 3.2D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.273343 10 C s 10 -4.049218 1 C s
40 -4.052812 2 C px 14 3.838054 1 C s
235 3.847536 10 C py 39 -3.664713 2 C s
68 3.220214 3 C s 262 3.147635 11 O s
27 2.467587 1 C dyy 6 2.443946 1 C s
Vector 179 Occ=0.000000D+00 E= 1.619734D+00
MO Center= -7.2D-01, 3.3D-01, -2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.119255 10 C s 39 -4.848154 2 C s
40 -4.344194 2 C px 235 4.352066 10 C py
68 3.866637 3 C s 10 -3.676542 1 C s
262 3.599058 11 O s 14 3.443453 1 C s
229 -2.239738 10 C s 119 2.183322 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637558D+00
MO Center= -1.1D+00, -2.6D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.884179 2 C s 233 -16.720514 10 C s
68 -15.933772 3 C s 235 -13.190155 10 C py
40 12.835459 2 C px 262 -11.805614 11 O s
194 10.850669 8 N s 198 8.147021 8 N s
234 -7.463514 10 C px 196 6.647163 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675886D+00
MO Center= -2.8D-01, 3.3D-01, 2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.374031 1 C s 43 -12.425711 2 C s
237 7.528268 10 C s 99 6.515430 4 N py
140 -6.072875 6 C s 137 -5.924913 6 C px
44 4.841737 2 C px 196 -4.068609 8 N py
136 4.041097 6 C s 6 3.725708 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739096D+00
MO Center= 1.1D+00, 3.6D-01, -7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.352184 6 C s 194 -7.236412 8 N s
137 -6.790459 6 C px 97 -6.502049 4 N s
68 6.083375 3 C s 99 5.580053 4 N py
140 4.947819 6 C s 196 -4.573171 8 N py
198 -4.213492 8 N s 14 -4.118865 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775526D+00
MO Center= 5.2D-01, -7.5D-01, -4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.345073 10 C dxz 154 1.298506 6 C dyz
278 1.176655 11 O dxz 183 -1.111216 7 O dyz
57 1.084183 2 C dyz 251 0.858226 10 C dyz
197 0.842826 8 N pz 115 0.703416 4 N dyz
55 -0.605233 2 C dxz 100 -0.593835 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.782237D+00
MO Center= -3.9D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.371654 1 C s 233 -5.628598 10 C s
39 -4.992104 2 C s 195 -4.746638 8 N px
137 4.473503 6 C px 41 -4.120969 2 C py
196 3.650518 8 N py 136 -3.585117 6 C s
215 3.584476 9 H s 194 3.337113 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786575D+00
MO Center= 2.3D-01, -1.1D-01, -1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.577231 2 C s 233 -7.944890 10 C s
196 6.533922 8 N py 235 -5.820398 10 C py
98 4.874909 4 N px 64 4.248695 3 C s
215 4.255730 9 H s 85 3.695248 3 C dyy
216 3.646061 9 H s 10 -3.504519 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835124D+00
MO Center= 3.4D-01, -1.3D-01, -2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.672695 10 C px 41 -5.904224 2 C py
195 5.895094 8 N px 138 5.784420 6 C py
14 -5.649330 1 C s 43 5.648829 2 C s
196 4.737282 8 N py 233 -3.996455 10 C s
235 -3.897198 10 C py 69 -3.793635 3 C px
Vector 187 Occ=0.000000D+00 E= 1.850764D+00
MO Center= 3.9D-01, -3.4D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.282967 8 N s 97 -5.622075 4 N s
43 -4.069071 2 C s 14 3.440711 1 C s
233 -3.042020 10 C s 41 -2.488384 2 C py
216 -2.373850 9 H s 200 -2.209972 8 N py
190 -2.099959 8 N s 213 -2.061935 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928022D+00
MO Center= -6.8D-01, 7.1D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.738448 1 C s 194 6.721782 8 N s
97 -4.868317 4 N s 41 4.731895 2 C py
14 4.549091 1 C s 56 3.868432 2 C dyy
82 -3.742453 3 C dxx 69 3.608092 3 C px
43 -3.300181 2 C s 6 -3.115097 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985445D+00
MO Center= 7.8D-01, -2.5D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.151931 6 C dyz 249 1.923758 10 C dxz
57 -1.741475 2 C dyz 210 1.683669 8 N dxz
113 -1.412387 4 N dxz 84 -1.330139 3 C dxz
183 -1.088763 7 O dyz 212 0.882194 8 N dyz
86 -0.703396 3 C dyz 278 -0.705832 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.010997D+00
MO Center= 8.0D-01, 6.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.133072 4 N s 194 9.619680 8 N s
68 -7.758575 3 C s 233 -7.207966 10 C s
39 7.161482 2 C s 136 -5.393984 6 C s
14 4.842930 1 C s 137 4.695269 6 C px
101 -4.234961 4 N s 93 -3.991055 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039003D+00
MO Center= 3.1D-01, 4.1D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.190299 8 N s 14 9.494549 1 C s
43 -8.874244 2 C s 97 -6.324415 4 N s
198 -4.881518 8 N s 237 4.580548 10 C s
85 3.290326 3 C dyy 44 3.264217 2 C px
41 -3.055926 2 C py 138 2.858497 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069363D+00
MO Center= 8.5D-02, -6.5D-02, -9.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.341401 8 N s 97 16.612006 4 N s
68 -14.085475 3 C s 136 -10.137725 6 C s
40 10.013971 2 C px 39 9.957567 2 C s
137 7.482276 6 C px 233 -6.753305 10 C s
70 6.501298 3 C py 235 -6.141988 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086807D+00
MO Center= 1.7D+00, -5.2D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.408188 6 C dxz 181 1.956759 7 O dxz
168 -1.182941 7 O pz 251 1.017539 10 C dyz
115 -0.804161 4 N dyz 194 -0.800114 8 N s
280 0.718038 11 O dyz 278 0.552561 11 O dxz
265 0.519299 11 O pz 55 -0.512944 2 C dxz
Vector 194 Occ=0.000000D+00 E= 2.125718D+00
MO Center= -2.4D-01, -1.1D+00, 6.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.603797 10 C dyz 280 1.778799 11 O dyz
55 -1.566995 2 C dxz 152 -1.376379 6 C dxz
26 -1.353693 1 C dxz 265 1.236656 11 O pz
212 -1.132360 8 N dyz 249 1.095157 10 C dxz
278 0.885801 11 O dxz 181 -0.874425 7 O dxz
Vector 195 Occ=0.000000D+00 E= 2.133403D+00
MO Center= 1.8D-01, 8.6D-01, 6.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.079858 4 N s 198 -6.666208 8 N s
97 -6.102451 4 N s 68 -6.011704 3 C s
233 6.013511 10 C s 83 -5.420727 3 C dxy
313 -4.597360 15 H s 118 3.726675 5 H s
112 -3.688416 4 N dxy 85 3.277563 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285761D+00
MO Center= 9.3D-01, 1.2D-01, -6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.722863 2 C s 118 5.430682 5 H s
136 -5.380448 6 C s 215 5.285626 9 H s
137 4.272874 6 C px 14 -4.115272 1 C s
194 4.076850 8 N s 211 -3.991222 8 N dyy
101 3.948600 4 N s 150 3.817447 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328096D+00
MO Center= -4.6D-02, -5.6D-01, -2.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.371146 9 H s 248 5.998918 10 C dxy
209 4.184689 8 N dxy 137 4.085149 6 C px
53 -3.693970 2 C dxx 165 -3.640730 7 O s
195 -3.571547 8 N px 56 3.208238 2 C dyy
198 2.764795 8 N s 196 2.632676 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355183D+00
MO Center= 6.2D-01, -1.1D-02, -4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.768294 8 N s 233 -5.111880 10 C s
118 -4.755354 5 H s 190 -4.402786 8 N s
208 -3.875994 8 N dxx 313 3.700436 15 H s
211 -3.561638 8 N dyy 40 3.221217 2 C px
83 3.094039 3 C dxy 215 3.038088 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408087D+00
MO Center= 4.8D-01, 3.7D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.041683 3 C s 118 3.840499 5 H s
111 -3.672306 4 N dxx 85 3.512569 3 C dyy
68 -3.370724 3 C s 39 3.118694 2 C s
93 -2.927055 4 N s 153 2.928961 6 C dyy
114 -2.860964 4 N dyy 53 -2.773985 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552262D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.330526 13 H s 303 -2.314508 14 H s
13 -1.488848 1 C pz 17 1.206024 1 C pz
292 -0.940619 13 H s 302 0.935708 14 H s
295 -0.914942 13 H s 305 0.919285 14 H s
9 -0.695541 1 C pz 67 0.613324 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597985D+00
MO Center= 5.2D-01, -5.7D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.946453 2 C s 165 5.737320 7 O s
43 -4.931732 2 C s 14 4.647558 1 C s
262 -3.844948 11 O s 68 -3.280996 3 C s
250 3.140498 10 C dyy 166 -2.994581 7 O px
194 2.960973 8 N s 151 2.921167 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614921D+00
MO Center= 3.0D-01, -7.7D-01, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.409013 11 O s 264 3.743354 11 O py
235 3.577199 10 C py 151 -3.155998 6 C dxy
43 -2.580868 2 C s 248 -2.523129 10 C dxy
247 -2.459581 10 C dxx 229 -2.405717 10 C s
101 2.256127 4 N s 233 -2.199093 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638568D+00
MO Center= 6.9D-01, -4.5D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.322905 11 O s 165 -6.274822 7 O s
235 6.051029 10 C py 194 -4.154651 8 N s
137 3.890797 6 C px 40 -3.510035 2 C px
264 3.364271 11 O py 39 -3.341020 2 C s
43 -3.250471 2 C s 151 2.994207 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715467D+00
MO Center= 1.2D+00, -3.9D-01, -8.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.647141 7 O s 14 -7.666634 1 C s
43 6.149978 2 C s 262 5.058699 11 O s
166 -4.638956 7 O px 132 -4.543834 6 C s
137 -4.535093 6 C px 194 -4.151973 8 N s
237 -3.587259 10 C s 44 -3.539494 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733103D+00
MO Center= -2.4D-01, 1.0D-01, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.222031 2 C pz 38 1.028069 2 C pz
26 -0.910026 1 C dxz 135 0.874006 6 C pz
232 0.813580 10 C pz 293 -0.804785 13 H s
303 0.800404 14 H s 34 -0.794930 2 C pz
240 -0.689898 10 C pz 131 -0.662672 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778891D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.602842 11 O s 194 4.454129 8 N s
283 -4.303520 12 H s 39 -3.657488 2 C s
165 -3.451178 7 O s 97 3.323858 4 N s
12 2.818341 1 C py 137 2.797406 6 C px
233 -2.729295 10 C s 238 2.664203 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832471D+00
MO Center= 1.9D-01, 7.3D-01, -1.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283522 6 C pz 293 -1.233183 13 H s
303 1.193075 14 H s 67 1.170749 3 C pz
13 0.937709 1 C pz 131 0.843615 6 C pz
63 -0.827204 3 C pz 139 0.604341 6 C pz
181 -0.565783 7 O dxz 113 0.524407 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909666D+00
MO Center= -5.1D-01, -5.5D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593656 10 C pz 303 -1.320623 14 H s
293 1.274693 13 H s 13 -1.158886 1 C pz
228 -1.036732 10 C pz 236 -0.821277 10 C pz
135 -0.787580 6 C pz 42 0.683395 2 C pz
57 0.622278 2 C dyz 280 -0.592244 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948038D+00
MO Center= -4.3D-01, 5.2D-01, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.442420 2 C pz 86 0.954480 3 C dyz
34 -0.936705 2 C pz 67 -0.886067 3 C pz
135 -0.823635 6 C pz 63 0.591077 3 C pz
139 0.578402 6 C pz 251 -0.575747 10 C dyz
42 -0.528764 2 C pz 131 0.527468 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965492D+00
MO Center= -7.5D-01, 6.1D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.531851 1 C s 43 -4.559594 2 C s
313 -3.810793 15 H s 140 -3.549956 6 C s
97 3.131041 4 N s 70 2.876159 3 C py
165 -2.866028 7 O s 198 -2.877231 8 N s
266 2.844939 11 O s 136 -2.794670 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032846D+00
MO Center= 3.1D-01, 5.0D-02, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.902200 8 N s 215 3.736345 9 H s
118 -3.526626 5 H s 196 3.114115 8 N py
68 -2.895544 3 C s 99 2.458303 4 N py
266 -2.453201 11 O s 97 2.330832 4 N s
101 -2.314919 4 N s 283 -2.234225 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074457D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.174549 2 C s 68 -8.900466 3 C s
70 5.398835 3 C py 40 5.179095 2 C px
101 4.750907 4 N s 262 -4.659111 11 O s
97 4.624671 4 N s 99 -4.401998 4 N py
14 -4.332568 1 C s 233 -4.187389 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108638D+00
MO Center= -6.6D-01, -2.6D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.339389 12 H s 198 3.031483 8 N s
215 2.993701 9 H s 196 2.945949 8 N py
6 -2.863535 1 C s 10 -2.790484 1 C s
165 2.739117 7 O s 303 2.518273 14 H s
293 2.439241 13 H s 68 2.176035 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131290D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.606129 13 H s 303 -1.341063 14 H s
13 -1.012349 1 C pz 28 1.005873 1 C dyz
80 0.740146 3 C dyz 22 -0.723647 1 C dyz
243 -0.726520 10 C dxz 9 -0.573512 1 C pz
51 -0.553480 2 C dyz 38 0.470831 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170972D+00
MO Center= -1.3D+00, 3.9D-01, 8.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.425213 1 C dxz 303 -1.382286 14 H s
293 1.299329 13 H s 13 -1.054381 1 C pz
20 -0.893145 1 C dxz 28 0.862805 1 C dyz
80 -0.838467 3 C dyz 9 -0.695604 1 C pz
17 0.614314 1 C pz 49 0.591229 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194458D+00
MO Center= 2.8D-01, 1.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.693618 7 O s 68 4.985476 3 C s
97 -4.017033 4 N s 233 3.835866 10 C s
101 -2.898674 4 N s 40 -2.685613 2 C px
64 -2.687271 3 C s 14 2.559441 1 C s
99 2.535029 4 N py 82 -2.401969 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199067D+00
MO Center= -1.4D+00, 2.9D-01, 9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.724665 1 C s 68 2.567708 3 C s
64 -2.380709 3 C s 10 1.992111 1 C s
85 -1.929460 3 C dyy 43 -1.890043 2 C s
233 1.860673 10 C s 165 -1.844022 7 O s
262 1.823166 11 O s 6 -1.708670 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229765D+00
MO Center= -3.3D-01, 2.7D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.009944 6 C dyz 78 -0.844886 3 C dxz
28 0.724595 1 C dyz 26 0.674765 1 C dxz
245 -0.658969 10 C dyz 20 -0.623263 1 C dxz
146 0.564335 6 C dxz 57 -0.550568 2 C dyz
154 -0.514910 6 C dyz 293 0.490889 13 H s
Vector 219 Occ=0.000000D+00 E= 3.237792D+00
MO Center= 1.1D+00, 2.9D-01, -6.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.930671 7 O s 43 4.714554 2 C s
137 -3.995832 6 C px 68 -3.531111 3 C s
194 -3.294995 8 N s 39 2.773375 2 C s
140 -2.617784 6 C s 238 2.554373 10 C px
179 -2.300971 7 O dxx 182 -2.187501 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254822D+00
MO Center= -8.3D-01, -1.7D-01, 5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.110778 11 O s 43 -3.665206 2 C s
14 3.350159 1 C s 68 2.829205 3 C s
136 2.630519 6 C s 194 -2.499413 8 N s
235 2.509501 10 C py 196 -2.281476 8 N py
266 -2.098289 11 O s 41 -2.029940 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290472D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.472569 6 C dyz 154 -1.256631 6 C dyz
51 -0.601259 2 C dyz 146 -0.595681 6 C dxz
78 0.503231 3 C dxz 84 -0.493846 3 C dxz
245 0.407619 10 C dyz 100 0.399240 4 N pz
96 0.381299 4 N pz 57 0.378407 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311792D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.946281 11 O s 68 -4.133865 3 C s
43 3.881838 2 C s 14 -3.362251 1 C s
101 3.022077 4 N s 40 2.495764 2 C px
233 -2.418239 10 C s 10 2.162513 1 C s
266 -2.015355 11 O s 70 1.845844 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324835D+00
MO Center= -4.5D-01, 7.8D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.489803 2 C s 313 -3.520616 15 H s
136 -3.377020 6 C s 97 3.282394 4 N s
85 2.548783 3 C dyy 233 -2.517205 10 C s
53 -2.481261 2 C dxx 10 -2.197755 1 C s
165 2.188887 7 O s 35 -2.161525 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340857D+00
MO Center= -1.4D+00, -3.0D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.679321 11 O s 40 -7.021974 2 C px
39 -5.534119 2 C s 235 5.426771 10 C py
10 -5.307704 1 C s 165 -3.948907 7 O s
14 -2.780764 1 C s 293 2.449875 13 H s
303 2.371214 14 H s 194 -2.269709 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364161D+00
MO Center= 6.6D-01, 4.7D-01, -3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.537742 6 C dxz 152 -1.036982 6 C dxz
78 0.869662 3 C dxz 262 -0.549431 11 O s
9 -0.437808 1 C pz 49 0.438477 2 C dxz
303 -0.426698 14 H s 84 -0.424053 3 C dxz
57 0.417419 2 C dyz 243 0.413486 10 C dxz
Vector 226 Occ=0.000000D+00 E= 3.375363D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.606700 10 C dyz 251 -1.057612 10 C dyz
84 0.774409 3 C dxz 78 -0.737841 3 C dxz
26 0.482929 1 C dxz 28 -0.403206 1 C dyz
46 -0.373618 2 C pz 146 0.372396 6 C dxz
80 0.370124 3 C dyz 20 -0.347153 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404042D+00
MO Center= -3.7D-01, -2.6D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.668668 10 C dxz 243 1.563411 10 C dxz
80 0.912139 3 C dyz 42 -0.848397 2 C pz
154 0.646947 6 C dyz 86 -0.558619 3 C dyz
197 0.561310 8 N pz 233 0.516555 10 C s
46 0.469937 2 C pz 55 0.466681 2 C dxz
Vector 228 Occ=0.000000D+00 E= 3.430556D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.664967 4 N px 39 3.763507 2 C s
69 3.538260 3 C px 97 -3.181867 4 N s
234 -2.389596 10 C px 138 -2.347000 6 C py
195 -2.284238 8 N px 313 -1.792557 15 H s
41 1.705895 2 C py 64 1.713756 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434240D+00
MO Center= 5.5D-02, -4.2D-01, -5.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.999784 10 C s 10 -6.239903 1 C s
40 -6.194598 2 C px 235 4.977806 10 C py
41 4.368397 2 C py 69 3.600885 3 C px
43 3.523628 2 C s 14 -3.332893 1 C s
39 -2.728309 2 C s 237 -2.598418 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474108D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.963387 3 C s 10 -7.708978 1 C s
40 -6.039779 2 C px 43 5.954413 2 C s
14 -4.979216 1 C s 41 -4.189244 2 C py
11 -3.860546 1 C px 70 -3.538118 3 C py
44 -3.248921 2 C px 237 -3.069919 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493719D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.644923 1 C dxz 9 -1.366352 1 C pz
42 -0.966924 2 C pz 22 0.930691 1 C dyz
20 -0.883794 1 C dxz 28 -0.698591 1 C dyz
251 0.638503 10 C dyz 5 0.593235 1 C pz
245 -0.585483 10 C dyz 303 -0.584005 14 H s
Vector 232 Occ=0.000000D+00 E= 3.558193D+00
MO Center= -2.8D-01, 7.1D-02, 6.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.050144 2 C px 97 3.931339 4 N s
39 3.542997 2 C s 43 3.362514 2 C s
70 2.999967 3 C py 10 2.919060 1 C s
198 -2.847302 8 N s 138 -2.557988 6 C py
262 -2.354705 11 O s 151 2.294658 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559751D+00
MO Center= -1.7D+00, 3.3D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.664776 13 H s 13 -2.303914 1 C pz
9 -2.241368 1 C pz 28 2.186980 1 C dyz
303 -1.943754 14 H s 43 -1.405615 2 C s
39 -1.389967 2 C s 55 -1.310367 2 C dxz
97 -1.205192 4 N s 40 -1.146985 2 C px
Vector 234 Occ=0.000000D+00 E= 3.564460D+00
MO Center= 8.5D-02, 6.8D-01, 5.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.418315 6 C s 233 3.377453 10 C s
68 2.680018 3 C s 138 2.263216 6 C py
101 -2.014755 4 N s 151 -1.943999 6 C dxy
99 1.863097 4 N py 194 1.739351 8 N s
10 -1.692569 1 C s 165 -1.662306 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593255D+00
MO Center= -1.4D-01, 5.8D-02, 9.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.708775 10 C s 235 6.759063 10 C py
41 6.388687 2 C py 262 5.232974 11 O s
40 -4.737125 2 C px 10 -3.659106 1 C s
43 -3.562691 2 C s 136 3.576716 6 C s
196 -3.501412 8 N py 165 -3.296540 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615008D+00
MO Center= -1.2D+00, 2.2D-01, 7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.299036 14 H s 293 -2.036676 13 H s
9 2.004399 1 C pz 28 -1.576618 1 C dyz
55 -1.489174 2 C dxz 26 -1.474015 1 C dxz
49 1.366103 2 C dxz 13 1.302295 1 C pz
311 0.800081 14 H pz 5 -0.761438 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622153D+00
MO Center= -1.3D+00, 2.6D-02, 9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.790770 1 C s 43 -5.442776 2 C s
10 4.806966 1 C s 39 -3.749879 2 C s
194 3.677741 8 N s 11 2.810227 1 C px
40 2.818772 2 C px 262 -2.718826 11 O s
234 -2.685863 10 C px 237 2.605528 10 C s
Vector 238 Occ=0.000000D+00 E= 3.634947D+00
MO Center= 2.5D-01, 8.3D-01, -7.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.514880 2 C dyz 28 -1.185482 1 C dyz
51 -1.077672 2 C dyz 293 -0.701512 13 H s
123 -0.678470 5 H pz 96 -0.661896 4 N pz
84 0.655048 3 C dxz 13 0.569994 1 C pz
92 0.533601 4 N pz 249 -0.523198 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675618D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.856541 2 C s 68 -5.799602 3 C s
233 5.812689 10 C s 39 5.193727 2 C s
136 -4.202212 6 C s 14 -4.035587 1 C s
41 3.805292 2 C py 195 3.190412 8 N px
70 3.150424 3 C py 194 3.018475 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697633D+00
MO Center= -1.1D-01, -3.3D-02, 7.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.845156 2 C dyz 28 -1.288346 1 C dyz
51 -1.152432 2 C dyz 84 0.861791 3 C dxz
251 0.675297 10 C dyz 293 -0.652415 13 H s
86 0.636445 3 C dyz 303 0.638574 14 H s
249 -0.624615 10 C dxz 193 -0.615902 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710646D+00
MO Center= 2.6D-03, 2.3D-01, 4.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.911452 6 C s 97 -5.588718 4 N s
99 4.667700 4 N py 101 -3.720372 4 N s
137 -3.638741 6 C px 262 -3.434529 11 O s
68 3.062046 3 C s 313 3.019661 15 H s
64 -2.526899 3 C s 118 -2.505164 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753294D+00
MO Center= 2.2D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.692432 6 C s 196 -3.942022 8 N py
97 -3.893524 4 N s 198 -3.501954 8 N s
137 -3.036167 6 C px 215 -2.968785 9 H s
194 -2.646046 8 N s 248 2.585405 10 C dxy
283 -1.982605 12 H s 165 1.879087 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770706D+00
MO Center= -1.1D+00, 5.5D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.486211 2 C s 165 4.688648 7 O s
40 4.297659 2 C px 14 -3.868141 1 C s
39 3.720733 2 C s 194 -3.260428 8 N s
313 -3.179995 15 H s 137 -3.162243 6 C px
98 2.827876 4 N px 70 2.670991 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801476D+00
MO Center= -2.5D+00, 2.8D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.812256 2 C dxz 288 0.729032 12 H pz
307 0.554967 14 H py 26 0.547999 1 C dxz
297 -0.527104 13 H py 291 -0.509850 12 H pz
310 -0.475763 14 H py 300 0.460520 13 H py
249 -0.414024 10 C dxz 49 -0.410230 2 C dxz
Vector 245 Occ=0.000000D+00 E= 3.809997D+00
MO Center= -4.8D-01, 4.4D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.776703 2 C s 68 -6.620746 3 C s
233 -4.185038 10 C s 195 -3.436029 8 N px
40 2.843653 2 C px 235 -2.719889 10 C py
194 2.656915 8 N s 70 2.482987 3 C py
97 2.177621 4 N s 98 -2.172696 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811541D+00
MO Center= -4.1D-01, 2.7D-01, 3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.891730 2 C s 68 -2.237623 3 C s
55 -1.800015 2 C dxz 233 -1.306141 10 C s
195 -1.081112 8 N px 26 -1.000987 1 C dxz
194 0.989797 8 N s 40 0.960424 2 C px
49 0.900058 2 C dxz 70 0.882120 3 C py
Vector 247 Occ=0.000000D+00 E= 3.841607D+00
MO Center= -8.6D-01, 4.8D-03, 6.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.829931 10 C s 198 -3.848871 8 N s
54 -3.736041 2 C dxy 194 -3.489503 8 N s
234 3.471396 10 C px 41 -3.350654 2 C py
40 -3.203009 2 C px 64 3.148588 3 C s
39 -2.877350 2 C s 195 2.850048 8 N px
Vector 248 Occ=0.000000D+00 E= 3.907966D+00
MO Center= 2.1D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.913682 8 N s 97 7.379512 4 N s
40 7.118695 2 C px 233 -7.016830 10 C s
235 -6.735907 10 C py 39 6.408533 2 C s
262 -5.685894 11 O s 10 5.466569 1 C s
137 5.463801 6 C px 14 5.035630 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925714D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.908992 15 H pz 321 -0.777587 15 H pz
80 -0.664799 3 C dyz 86 0.624907 3 C dyz
26 0.572619 1 C dxz 296 0.447957 13 H px
9 -0.444670 1 C pz 306 -0.426368 14 H px
20 -0.407905 1 C dxz 194 -0.398881 8 N s
Vector 250 Occ=0.000000D+00 E= 3.942367D+00
MO Center= -7.3D-01, 2.2D-01, 5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.671419 6 C s 68 3.478495 3 C s
101 -2.733937 4 N s 165 -2.588382 7 O s
82 -2.405765 3 C dxx 56 2.384430 2 C dyy
234 2.335527 10 C px 153 -2.141557 6 C dyy
43 2.059243 2 C s 53 -1.960389 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967653D+00
MO Center= -4.6D-01, 1.4D-01, 4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.436172 2 C s 233 -4.112283 10 C s
97 3.568897 4 N s 68 -3.525394 3 C s
198 3.328273 8 N s 136 -3.166090 6 C s
194 2.678362 8 N s 98 -2.312481 4 N px
140 -1.999949 6 C s 196 1.891656 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979271D+00
MO Center= -8.5D-01, 4.8D-01, 5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.630967 2 C dxz 96 0.629359 4 N pz
197 0.629721 8 N pz 86 0.621101 3 C dyz
318 0.598058 15 H pz 321 -0.581627 15 H pz
193 -0.526678 8 N pz 92 -0.474582 4 N pz
296 -0.466888 13 H px 100 -0.453771 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999836D+00
MO Center= -2.4D-01, 5.2D-01, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.907992 2 C dyz 86 0.843413 3 C dyz
100 0.792859 4 N pz 28 -0.708514 1 C dyz
193 0.698878 8 N pz 55 0.694745 2 C dxz
96 -0.684367 4 N pz 123 0.589137 5 H pz
9 0.549583 1 C pz 189 -0.531049 8 N pz
Vector 254 Occ=0.000000D+00 E= 4.007870D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.728556 2 C s 14 -2.324976 1 C s
136 1.847957 6 C s 40 1.660830 2 C px
11 1.573575 1 C px 233 -1.575123 10 C s
53 -1.475439 2 C dxx 7 1.327259 1 C px
198 -1.222048 8 N s 119 -1.195462 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026822D+00
MO Center= -2.5D-01, 7.4D-01, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.101586 10 C s 39 2.829011 2 C s
83 2.810884 3 C dxy 248 -2.701782 10 C dxy
53 2.654257 2 C dxx 56 -2.412157 2 C dyy
6 -2.162513 1 C s 313 2.045409 15 H s
101 1.855770 4 N s 165 1.853323 7 O s
Vector 256 Occ=0.000000D+00 E= 4.065974D+00
MO Center= 6.7D-01, 1.9D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.178931 8 N pz 100 1.138150 4 N pz
193 -0.821317 8 N pz 96 -0.752376 4 N pz
139 -0.734656 6 C pz 152 0.672908 6 C dxz
220 0.667885 9 H pz 189 0.615542 8 N pz
71 -0.608399 3 C pz 123 0.594091 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097515D+00
MO Center= -2.0D-01, -8.3D-02, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.018360 2 C s 14 3.804170 1 C s
68 -3.261219 3 C s 195 3.102050 8 N px
39 2.966559 2 C s 83 2.401002 3 C dxy
313 2.119357 15 H s 237 2.054523 10 C s
138 1.984308 6 C py 142 1.813920 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109763D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.005061 1 C pz 28 0.967594 1 C dyz
288 0.906161 12 H pz 291 -0.909820 12 H pz
9 -0.600409 1 C pz 22 -0.598951 1 C dyz
42 -0.580448 2 C pz 26 -0.527104 1 C dxz
20 0.523132 1 C dxz 100 -0.457041 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136480D+00
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.609865 15 H s 233 3.467020 10 C s
85 -2.919549 3 C dyy 64 -2.377962 3 C s
119 1.996767 5 H s 200 -1.835882 8 N py
196 -1.723213 8 N py 103 -1.676288 4 N py
216 -1.662258 9 H s 101 -1.651355 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174136D+00
MO Center= -1.9D+00, 3.6D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.864698 2 C py 39 3.237251 2 C s
68 -3.069441 3 C s 70 2.978088 3 C py
54 2.342537 2 C dxy 56 -1.785489 2 C dyy
229 1.657786 10 C s 313 -1.584373 15 H s
69 1.525106 3 C px 262 -1.490774 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182109D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.193766 1 C s 68 -2.239875 3 C s
43 -2.088711 2 C s 10 1.965463 1 C s
41 1.827532 2 C py 97 1.622344 4 N s
194 1.625633 8 N s 82 -1.594800 3 C dxx
12 -1.504864 1 C py 140 -1.496952 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225812D+00
MO Center= -3.2D-02, 4.1D-02, 2.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.604179 2 C s 233 -6.411593 10 C s
194 6.077544 8 N s 68 -5.498555 3 C s
97 5.120853 4 N s 40 3.411122 2 C px
70 2.876681 3 C py 136 -2.867051 6 C s
150 -2.834645 6 C dxx 195 -2.462253 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269787D+00
MO Center= -1.4D-01, 1.7D+00, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.582466 2 C s 69 5.409806 3 C px
41 5.024072 2 C py 68 -4.190346 3 C s
97 -3.037980 4 N s 98 2.999676 4 N px
70 2.474296 3 C py 10 -2.175144 1 C s
102 2.061562 4 N px 233 1.946653 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356142D+00
MO Center= -2.0D+00, -6.0D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.963939 3 C s 233 -4.538641 10 C s
14 4.135557 1 C s 43 -3.335754 2 C s
10 3.117309 1 C s 97 -2.811512 4 N s
54 2.775878 2 C dxy 41 -2.604092 2 C py
237 2.140174 10 C s 83 2.085318 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373472D+00
MO Center= 2.8D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.906370 2 C s 14 -4.627600 1 C s
39 -3.948081 2 C s 35 3.104431 2 C s
68 2.798447 3 C s 136 -2.734806 6 C s
196 2.661944 8 N py 194 2.643298 8 N s
137 2.499606 6 C px 150 -2.357327 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428914D+00
MO Center= -1.9D-01, 1.1D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.533311 10 C dxy 53 4.148626 2 C dxx
83 3.717374 3 C dxy 56 -3.698092 2 C dyy
140 3.519838 6 C s 10 3.297114 1 C s
98 3.105456 4 N px 6 -2.764603 1 C s
39 2.606234 2 C s 14 -2.544843 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639286D+00
MO Center= -7.2D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.611850 3 C s 97 -4.895688 4 N s
40 -4.106677 2 C px 313 -3.548916 15 H s
10 -3.334499 1 C s 83 -3.220779 3 C dxy
262 3.160419 11 O s 39 -3.044896 2 C s
235 2.854074 10 C py 194 -2.418559 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766139D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.488832 3 C s 53 -3.917128 2 C dxx
10 -3.712352 1 C s 313 -3.712895 15 H s
97 -3.305223 4 N s 85 3.142138 3 C dyy
6 3.053676 1 C s 83 -3.068872 3 C dxy
194 -2.746067 8 N s 7 2.213197 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933143D+00
MO Center= 9.4D-01, 4.6D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.314001 4 N dxz 204 1.137928 8 N dxz
113 -1.053743 4 N dxz 210 -0.878831 8 N dxz
109 -0.777795 4 N dyz 115 0.607669 4 N dyz
206 0.600286 8 N dyz 212 -0.467169 8 N dyz
84 -0.368451 3 C dxz 139 0.300240 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962330D+00
MO Center= 1.1D+00, 1.9D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.864799 6 C s 97 -3.810967 4 N s
194 -2.594484 8 N s 43 -1.847788 2 C s
39 -1.659539 2 C s 132 -1.639331 6 C s
192 1.421707 8 N py 165 -1.321672 7 O s
95 -1.280645 4 N py 112 -1.222419 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985484D+00
MO Center= 7.9D-01, -6.7D-01, -6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.536484 8 N dyz 212 -1.224618 8 N dyz
109 0.620209 4 N dyz 204 -0.619981 8 N dxz
251 0.583494 10 C dyz 265 0.534385 11 O pz
261 -0.524370 11 O pz 210 0.497142 8 N dxz
257 0.433170 11 O pz 164 -0.423134 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994266D+00
MO Center= 1.1D+00, 8.5D-01, -5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.490981 4 N dyz 115 -1.279399 4 N dyz
164 0.763778 7 O pz 168 -0.696578 7 O pz
152 0.659961 6 C dxz 160 -0.629968 7 O pz
107 0.611067 4 N dxz 86 0.510899 3 C dyz
113 -0.504448 4 N dxz 261 0.345298 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045706D+00
MO Center= -1.0D+00, 1.3D+00, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.699678 8 N s 40 2.686449 2 C px
233 -2.293313 10 C s 66 2.182705 3 C py
97 2.137819 4 N s 37 1.678379 2 C py
64 -1.612165 3 C s 137 1.567347 6 C px
198 1.567470 8 N s 136 -1.453295 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056606D+00
MO Center= -1.9D+00, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237301 1 C pz 22 -1.039217 1 C dyz
20 -0.824030 1 C dxz 303 0.796218 14 H s
293 -0.774134 13 H s 204 -0.684334 8 N dxz
298 0.632681 13 H pz 308 0.613391 14 H pz
210 0.608298 8 N dxz 113 -0.585208 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073880D+00
MO Center= 3.6D-01, -5.7D-01, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.978783 11 O pz 107 0.851058 4 N dxz
113 -0.821615 4 N dxz 257 -0.782629 11 O pz
164 -0.769875 7 O pz 210 0.720787 8 N dxz
204 -0.712131 8 N dxz 240 -0.683468 10 C pz
265 -0.675600 11 O pz 160 0.616601 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088946D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.031070 4 N s 194 -2.497995 8 N s
138 -2.338482 6 C py 163 -1.240047 7 O py
198 -1.188784 8 N s 167 1.167887 7 O py
43 1.128489 2 C s 103 -1.054303 4 N py
64 -0.988144 3 C s 199 -0.988515 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094521D+00
MO Center= 5.1D-01, -4.4D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.164261 8 N dxz 210 -1.148758 8 N dxz
154 -0.723816 6 C dyz 261 0.696564 11 O pz
115 -0.692057 4 N dyz 109 0.680813 4 N dyz
113 0.624960 4 N dxz 164 -0.623426 7 O pz
249 -0.609516 10 C dxz 107 -0.593184 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123689D+00
MO Center= 7.5D-01, -3.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.089670 8 N dyz 206 1.039728 8 N dyz
152 -0.792952 6 C dxz 261 0.788391 11 O pz
164 0.775122 7 O pz 113 0.745316 4 N dxz
107 -0.739251 4 N dxz 115 0.734883 4 N dyz
109 -0.654359 4 N dyz 55 -0.627289 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164075D+00
MO Center= -1.5D+00, -2.8D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.891785 8 N s 43 3.216574 2 C s
233 -2.892884 10 C s 14 -2.408981 1 C s
54 2.263689 2 C dxy 44 -2.009158 2 C px
237 -1.782130 10 C s 39 -1.525064 2 C s
234 -1.451793 10 C px 8 1.354705 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217629D+00
MO Center= -1.2D+00, -4.1D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.918276 8 N s 56 2.161390 2 C dyy
248 1.632792 10 C dxy 53 -1.502071 2 C dxx
234 -1.502521 10 C px 209 1.292305 8 N dxy
39 -1.178203 2 C s 41 1.167946 2 C py
82 -1.159755 3 C dxx 54 -1.139825 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351844D+00
MO Center= 4.0D-01, 5.0D-01, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.998694 4 N s 68 2.844519 3 C s
14 2.274609 1 C s 54 2.225268 2 C dxy
112 2.006252 4 N dxy 209 1.897389 8 N dxy
140 -1.692618 6 C s 43 -1.589944 2 C s
230 -1.427748 10 C px 39 -1.372413 2 C s
Vector 282 Occ=0.000000D+00 E= 5.385020D+00
MO Center= 6.2D-01, 3.7D-01, -3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.948846 1 C s 68 -2.750569 3 C s
112 2.660062 4 N dxy 40 2.413243 2 C px
136 -2.309211 6 C s 39 2.107475 2 C s
83 2.006295 3 C dxy 194 1.773112 8 N s
43 -1.675372 2 C s 140 -1.673541 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448076D+00
MO Center= 6.3D-01, 5.1D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.134830 4 N s 14 -3.456099 1 C s
233 -3.415552 10 C s 43 2.936370 2 C s
40 2.111949 2 C px 85 -1.901513 3 C dyy
65 1.846684 3 C px 94 1.656174 4 N px
140 1.597327 6 C s 313 1.547368 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506717D+00
MO Center= 8.8D-01, 4.1D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.872207 3 C s 111 2.133075 4 N dxx
140 -2.023878 6 C s 82 -1.937600 3 C dxx
64 -1.806940 3 C s 112 -1.566824 4 N dxy
209 -1.566260 8 N dxy 14 1.557085 1 C s
119 -1.513233 5 H s 39 -1.468964 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548131D+00
MO Center= 9.9D-01, -2.3D-01, -6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.429223 4 N s 194 3.289625 8 N s
233 3.120379 10 C s 153 -2.736670 6 C dyy
14 2.582042 1 C s 43 -2.496194 2 C s
229 -2.183562 10 C s 64 -2.158243 3 C s
132 -2.027883 6 C s 208 1.990694 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.607853D+00
MO Center= 6.0D-01, -1.2D-01, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.030427 4 N s 198 3.818419 8 N s
101 -3.012692 4 N s 215 2.407031 9 H s
194 -2.254736 8 N s 234 -2.129633 10 C px
118 -2.101293 5 H s 54 1.969449 2 C dxy
41 1.849207 2 C py 85 -1.841721 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758219D+00
MO Center= 8.0D-01, -1.6D-02, -5.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515545 6 C dxy 41 3.184938 2 C py
68 -3.028077 3 C s 138 -2.861397 6 C py
234 -2.585563 10 C px 101 2.525907 4 N s
195 -2.311096 8 N px 233 2.202515 10 C s
209 -2.145744 8 N dxy 248 -2.081925 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911444D+00
MO Center= 1.1D+00, 2.6D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.776750 4 N s 151 1.788114 6 C dxy
83 1.647579 3 C dxy 119 -1.430099 5 H s
216 1.420733 9 H s 138 -1.390723 6 C py
209 1.348896 8 N dxy 194 -1.337348 8 N s
112 1.327160 4 N dxy 118 -1.245321 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035947D+00
MO Center= 9.1D-01, 2.0D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.044221 8 N dxy 83 2.943256 3 C dxy
248 -2.744219 10 C dxy 112 2.711694 4 N dxy
150 -1.990556 6 C dxx 53 1.875051 2 C dxx
153 1.815928 6 C dyy 313 1.770509 15 H s
56 -1.644250 2 C dyy 165 1.637493 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387978D+00
MO Center= 1.3D-01, -1.2D+00, -2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.205670 8 N s 248 -2.835968 10 C dxy
39 2.763563 2 C s 40 2.552806 2 C px
150 -2.533370 6 C dxx 97 2.459601 4 N s
250 -2.435835 10 C dyy 231 2.041583 10 C py
260 1.908782 11 O py 68 -1.876547 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454337D+00
MO Center= 1.5D+00, -3.0D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.825258 6 C px 150 2.541990 6 C dxx
97 -2.351472 4 N s 162 2.120264 7 O px
231 1.694604 10 C py 179 -1.593875 7 O dxx
132 1.496392 6 C s 43 1.394529 2 C s
166 1.230125 7 O px 260 1.193720 11 O py
Vector 292 Occ=0.000000D+00 E= 6.819971D+00
MO Center= 1.0D+00, -8.4D-01, -7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.419247 7 O dyz 272 -1.232038 11 O dxz
183 -0.749726 7 O dyz 278 0.648451 11 O dxz
274 0.539561 11 O dyz 154 0.398117 6 C dyz
249 -0.337367 10 C dxz 280 -0.284525 11 O dyz
197 0.205873 8 N pz 57 0.204092 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838212D+00
MO Center= 8.3D-01, -9.5D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.351784 7 O dyz 272 1.256608 11 O dxz
183 -0.733592 7 O dyz 278 -0.681631 11 O dxz
274 -0.642711 11 O dyz 154 0.467841 6 C dyz
249 0.434650 10 C dxz 57 -0.353603 2 C dyz
280 0.344493 11 O dyz 210 0.338877 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899881D+00
MO Center= 1.4D+00, -6.1D-01, -9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.674055 2 C s 68 -1.036498 3 C s
10 -0.997489 1 C s 150 -0.957716 6 C dxx
165 0.836352 7 O s 176 0.795027 7 O dyy
153 0.776889 6 C dyy 235 -0.739766 10 C py
178 -0.730447 7 O dzz 140 -0.717746 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935678D+00
MO Center= 4.6D-01, -1.2D+00, -4.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.764517 10 C dxy 10 -1.346685 1 C s
43 1.304733 2 C s 209 1.287652 8 N dxy
14 -1.216929 1 C s 56 1.175488 2 C dyy
150 1.091362 6 C dxx 233 1.077183 10 C s
165 -0.986380 7 O s 153 -0.968506 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048839D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.621014 7 O dxz 181 -1.176236 7 O dxz
274 1.040271 11 O dyz 280 -0.754276 11 O dyz
152 -0.700051 6 C dxz 272 0.557954 11 O dxz
251 -0.462092 10 C dyz 168 0.406020 7 O pz
278 -0.400169 11 O dxz 265 -0.295040 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067270D+00
MO Center= 3.2D-01, -1.3D+00, -3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.495847 11 O dyz 175 -1.170489 7 O dxz
280 -1.104558 11 O dyz 181 0.868254 7 O dxz
251 -0.742122 10 C dyz 272 0.656994 11 O dxz
152 0.606476 6 C dxz 278 -0.488968 11 O dxz
55 0.455302 2 C dxz 265 -0.432452 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319834D+00
MO Center= 1.3D+00, -6.6D-01, -9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.162098 7 O s 151 1.983725 6 C dxy
262 1.800808 11 O s 194 1.613024 8 N s
250 -1.604878 10 C dyy 14 -1.415830 1 C s
174 -1.375195 7 O dxy 180 1.359995 7 O dxy
68 -1.184676 3 C s 271 -1.138903 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329878D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.926022 11 O s 165 2.544591 7 O s
151 -2.335024 6 C dxy 97 1.719701 4 N s
250 -1.608612 10 C dyy 174 1.403567 7 O dxy
180 -1.398971 7 O dxy 166 -1.308047 7 O px
150 -1.280799 6 C dxx 153 -1.281793 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340505D+00
MO Center= -4.7D-01, -1.8D+00, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.840353 11 O s 247 -2.064321 10 C dxx
39 1.910990 2 C s 248 -1.679237 10 C dxy
264 1.578583 11 O py 10 -1.548316 1 C s
43 -1.207058 2 C s 235 1.141909 10 C py
97 1.115593 4 N s 151 1.064485 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378225D+00
MO Center= 1.1D+00, -7.6D-01, -8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.958105 7 O s 262 -5.728094 11 O s
39 4.782889 2 C s 235 -3.628434 10 C py
137 -2.795604 6 C px 166 -2.632985 7 O px
150 -2.509220 6 C dxx 250 2.249197 10 C dyy
68 -2.085474 3 C s 264 -2.080724 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653209D+00
MO Center= -8.4D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.075941 3 C s 35 4.996909 2 C s
14 4.648010 1 C s 43 -4.504514 2 C s
64 4.264892 3 C s 39 3.835141 2 C s
237 2.358985 10 C s 52 -2.247923 2 C dzz
47 -2.232955 2 C dxx 50 -2.222181 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824527D+00
MO Center= 8.5D-01, -5.2D-02, -5.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.038999 6 C s 132 4.503453 6 C s
233 -3.632780 10 C s 229 -3.287340 10 C s
68 2.653872 3 C s 150 -2.612139 6 C dxx
144 -2.505041 6 C dxx 149 -2.482600 6 C dzz
147 -2.453320 6 C dyy 155 -2.301416 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826456D+00
MO Center= -2.5D+00, 2.4D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.311022 1 C s 6 6.319443 1 C s
43 -4.983937 2 C s 14 4.951619 1 C s
21 -3.091953 1 C dyy 23 -3.099518 1 C dzz
18 -3.053898 1 C dxx 27 -2.581296 1 C dyy
29 -2.487227 1 C dzz 24 -2.415425 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851229D+00
MO Center= 1.9D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.269617 6 C s 233 6.167547 10 C s
229 4.036086 10 C s 43 -3.514931 2 C s
132 3.202033 6 C s 14 2.988705 1 C s
198 -2.511909 8 N s 68 -2.234440 3 C s
244 -2.180575 10 C dyy 241 -2.139890 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970023D+00
MO Center= -9.3D-01, 3.9D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.772668 2 C s 68 -6.499377 3 C s
233 -5.812007 10 C s 35 3.804033 2 C s
10 -3.201525 1 C s 64 -3.125977 3 C s
43 -2.580100 2 C s 52 -2.149301 2 C dzz
47 -2.108195 2 C dxx 50 -2.116931 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.287005D+01
MO Center= 8.8D-01, 1.3D+00, -4.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.558413 4 N s 93 5.927477 4 N s
110 -3.202324 4 N dzz 111 -3.150557 4 N dxx
105 -3.132865 4 N dxx 108 -3.140427 4 N dyy
114 -3.110595 4 N dyy 116 -2.886088 4 N dzz
194 2.782789 8 N s 233 -2.417896 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289751D+01
MO Center= 9.0D-01, -7.6D-01, -6.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.803028 8 N s 190 5.926245 8 N s
207 -3.202162 8 N dzz 202 -3.143335 8 N dxx
211 -3.150068 8 N dyy 205 -3.130830 8 N dyy
208 -3.136654 8 N dxx 213 -2.906212 8 N dzz
68 -2.069793 3 C s 101 1.897591 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784571D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.621761 7 O s 161 7.289956 7 O s
173 -3.230544 7 O dxx 176 -3.215763 7 O dyy
178 -3.227952 7 O dzz 182 -2.816384 7 O dyy
184 -2.781836 7 O dzz 179 -2.677584 7 O dxx
43 2.585504 2 C s 137 -2.269177 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789389D+01
MO Center= -7.9D-01, -2.0D+00, 3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.205084 11 O s 258 7.177590 11 O s
273 -3.237646 11 O dyy 270 -3.221204 11 O dxx
275 -3.225145 11 O dzz 235 2.901394 10 C py
276 -2.867393 11 O dxx 281 -2.867457 11 O dzz
279 -2.754633 11 O dyy 39 -2.645394 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546941D+01
MO Center= -9.2D-01, 5.5D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.850041 2 C s 14 6.763023 1 C s
68 5.394153 3 C s 39 4.930105 2 C s
35 4.686887 2 C s 136 3.855269 6 C s
64 3.553017 3 C s 237 3.493484 10 C s
233 3.414803 10 C s 31 -3.360739 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563557D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.729697 1 C s 6 5.416731 1 C s
39 -4.955198 2 C s 2 -4.239444 1 C s
136 -3.989737 6 C s 14 2.993747 1 C s
27 -2.835304 1 C dyy 29 -2.640797 1 C dzz
21 -2.602574 1 C dyy 23 -2.615265 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598635D+01
MO Center= -4.7D-01, 1.7D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.088220 10 C s 68 -4.774699 3 C s
229 3.781055 10 C s 43 -3.642459 2 C s
14 3.599900 1 C s 64 -3.515976 3 C s
136 3.158392 6 C s 225 -3.128787 10 C s
60 3.008867 3 C s 198 -2.625619 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600252D+01
MO Center= 7.0D-01, -4.2D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.468605 6 C s 233 -4.265906 10 C s
132 3.998551 6 C s 43 -3.909191 2 C s
128 -3.687514 6 C s 150 -2.984012 6 C dxx
153 -2.909728 6 C dyy 155 -2.750823 6 C dzz
229 -2.547890 10 C s 225 2.366020 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638672D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.622561 2 C s 233 -6.599017 10 C s
68 -5.644447 3 C s 136 -4.984289 6 C s
35 3.701466 2 C s 31 -2.858465 2 C s
43 -2.733432 2 C s 64 -2.612618 3 C s
132 -2.536907 6 C s 14 2.264228 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151929D+01
MO Center= 8.9D-01, 5.2D-01, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.165996 4 N s 194 6.996525 8 N s
89 -3.537651 4 N s 93 3.270679 4 N s
136 -3.196401 6 C s 68 -3.133399 3 C s
111 -2.980686 4 N dxx 114 -2.915839 4 N dyy
186 -2.837443 8 N s 233 -2.841143 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198254D+01
MO Center= 8.9D-01, 2.0D-02, -5.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.166050 8 N s 97 -5.235530 4 N s
186 -3.568915 8 N s 190 3.572505 8 N s
93 -3.174026 4 N s 89 2.865612 4 N s
101 2.834785 4 N s 208 -2.839787 8 N dxx
211 -2.792899 8 N dyy 198 -2.751815 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758820D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790836 7 O s 161 5.005079 7 O s
157 -4.262475 7 O s 43 2.916845 2 C s
156 2.650187 7 O s 182 -2.602551 7 O dyy
184 -2.570603 7 O dzz 137 -2.525766 6 C px
179 -2.504146 7 O dxx 194 -2.384789 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781112D+01
MO Center= -8.2D-01, -2.0D+00, 3.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.474919 11 O s 258 4.915465 11 O s
254 -4.279981 11 O s 235 3.246882 10 C py
39 -3.058637 2 C s 276 -2.680158 11 O dxx
281 -2.674479 11 O dzz 253 2.654164 11 O s
279 -2.594196 11 O dyy 40 -2.348103 2 C px
center of mass
--------------
x = 0.12122812 y = -0.05609550 z = -0.00667684
moments of inertia (a.u.)
------------------
600.898234972075 -150.659773763199 80.394190418982
-150.659773763199 1253.008219789947 3.422039678911
80.394190418982 3.422039678911 1832.301233130174
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.712700 -0.693107 -0.693107 0.673515
1 0 1 0 1.601416 0.911071 0.911071 -0.220726
1 0 0 1 0.061705 -0.007024 -0.007024 0.075752
2 2 0 0 -45.782214 -363.752945 -363.752945 681.723676
2 1 1 0 -4.229401 -36.398177 -36.398177 68.566953
2 1 0 1 0.390373 22.241465 22.241465 -44.092556
2 0 2 0 -36.776591 -179.896862 -179.896862 323.017134
2 0 1 1 0.312572 0.642414 0.642414 -0.972255
2 0 0 2 -39.165262 -23.770698 -23.770698 8.376134
Line search:
step= 1.00 grad=-1.4D-06 hess= 7.1D-07 energy= -454.294916 mode=accept
new step= 1.00 predicted energy= -454.294916
--------
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 -2.70863027 0.22935771 0.18179633
2 C 6.0000 -1.21462163 0.26858753 0.08475066
3 C 6.0000 -0.49509122 1.40602220 0.05098372
4 N 7.0000 0.87902184 1.41899022 -0.04010607
5 H 1.0000 1.38812089 2.28601103 -0.06701999
6 C 6.0000 1.65549031 0.27454095 -0.10612461
7 O 8.0000 2.86581223 0.29706532 -0.18601064
8 N 7.0000 0.90405409 -0.88429722 -0.07089066
9 H 1.0000 1.42563477 -1.74802300 -0.11582328
10 C 6.0000 -0.49185784 -1.00378934 0.02254499
11 O 8.0000 -1.01102857 -2.10387378 0.04642666
12 H 1.0000 -3.12349066 1.23476627 0.23723459
13 H 1.0000 -3.02556627 -0.32844628 1.06346324
14 H 1.0000 -3.14073946 -0.27893227 -0.68092030
15 H 1.0000 -0.95908730 2.38112339 0.09309444
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.5861748457
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6735150963 -0.2207261515 0.0757521321
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52411E-06
Largest S eigenvalue : 8.03017E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 11036.0
Time prior to 1st pass: 11036.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949159920 -8.94D+02 1.46D-07 2.90D-09 11117.9
d= 0,ls=0.0,diis 2 -454.2949159921 -9.72D-11 2.92D-07 6.32D-09 11199.8
Total DFT energy = -454.294915992084
One electron energy = -1488.462234195277
Coulomb energy = 655.067593603890
Exchange-Corr. energy = -60.486450246377
Nuclear repulsion energy = 439.586174845680
Numeric. integr. density = 65.999947886005
Total iterative time = 163.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911799D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463298 7 O s
165 0.044181 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911556D+01
MO Center= -1.0D+00, -2.1D+00, 4.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047174 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439528D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457122 4 N s
97 0.058625 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438078D+01
MO Center= 9.0D-01, -8.8D-01, -7.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457104 8 N s
194 0.066715 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033513D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076039 6 C s 132 0.026746 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030184D+01
MO Center= -4.9D-01, -1.0D+00, 2.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565296 10 C s 225 0.452866 10 C s
233 0.063032 10 C s 229 0.029120 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025850D+01
MO Center= -5.0D-01, 1.4D+00, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452711 3 C s
68 0.056797 3 C s 64 0.032919 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020958D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452627 2 C s
39 0.057153 2 C s 43 -0.051838 2 C s
14 0.047206 1 C s 35 0.033896 2 C s
44 0.025200 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018606D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057048 1 C s 6 0.037563 1 C s
14 0.035295 1 C s 43 -0.035140 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091555D+00
MO Center= 1.6D+00, 9.4D-02, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.332308 7 O s 132 0.246771 6 C s
165 0.220366 7 O s 190 0.195812 8 N s
93 0.186793 4 N s 258 0.129346 11 O s
157 -0.114782 7 O s 136 0.111942 6 C s
128 -0.107351 6 C s 229 0.106013 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059758D+00
MO Center= -2.4D-01, -1.3D+00, 2.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409754 11 O s 262 0.298971 11 O s
229 0.212664 10 C s 161 -0.185100 7 O s
165 -0.146894 7 O s 254 -0.141963 11 O s
233 0.106757 10 C s 225 -0.096551 10 C s
253 -0.092180 11 O s 260 0.091858 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923646D-01
MO Center= 1.0D+00, 7.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366689 4 N s 161 -0.280754 7 O s
165 -0.195536 7 O s 64 0.162920 3 C s
97 0.149272 4 N s 89 -0.123399 4 N s
258 -0.121907 11 O s 133 -0.121285 6 C px
190 0.121830 8 N s 129 -0.097698 6 C px
Vector 13 Occ=2.000000D+00 E=-9.402225D-01
MO Center= 7.3D-01, -3.7D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420334 8 N s 93 -0.226278 4 N s
194 0.195684 8 N s 258 -0.176011 11 O s
186 -0.143741 8 N s 97 -0.124835 4 N s
262 -0.116232 11 O s 134 -0.095289 6 C py
185 -0.094253 8 N s 230 0.086810 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305835D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335350 2 C s 64 0.226964 3 C s
6 0.195402 1 C s 14 0.139716 1 C s
93 -0.139521 4 N s 39 0.137226 2 C s
43 -0.129338 2 C s 31 -0.127750 2 C s
229 0.105426 10 C s 30 -0.086089 2 C s
Vector 15 Occ=2.000000D+00 E=-7.275924D-01
MO Center= -1.0D+00, 6.1D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309658 1 C s 64 -0.263885 3 C s
132 0.162076 6 C s 94 0.140789 4 N px
10 0.119280 1 C s 2 -0.114280 1 C s
161 -0.101137 7 O s 68 -0.099479 3 C s
36 -0.094619 2 C px 90 0.094997 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914221D-01
MO Center= -3.3D-01, 1.5D-01, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209455 10 C s 6 0.202611 1 C s
35 -0.120803 2 C s 95 0.113889 4 N py
64 0.113281 3 C s 190 0.112876 8 N s
191 0.110716 8 N px 215 0.110301 9 H s
231 -0.099173 10 C py 132 -0.094445 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756046D-01
MO Center= 5.9D-01, 6.2D-04, -3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234488 6 C s 229 -0.213961 10 C s
191 0.168220 8 N px 258 0.146842 11 O s
192 0.142512 8 N py 95 -0.135048 4 N py
64 0.129175 3 C s 262 0.127083 11 O s
118 -0.122844 5 H s 187 0.111408 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842423D-01
MO Center= -1.1D-01, 6.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218789 4 N px 35 0.198170 2 C s
65 -0.187955 3 C px 90 0.148203 4 N px
6 -0.137134 1 C s 61 -0.132157 3 C px
118 0.123838 5 H s 98 0.101358 4 N px
191 0.099673 8 N px 215 0.099161 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777419D-01
MO Center= -3.3D-02, 1.4D-01, 5.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165628 6 C py 230 0.165025 10 C px
95 -0.163389 4 N py 37 0.159030 2 C py
191 -0.144185 8 N px 130 0.114185 6 C py
91 -0.111948 4 N py 226 0.112169 10 C px
64 0.109977 3 C s 33 0.109226 2 C py
Vector 20 Occ=2.000000D+00 E=-5.336864D-01
MO Center= 4.0D-01, 3.4D-01, -2.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215523 8 N py 215 -0.176272 9 H s
66 0.149117 3 C py 188 0.147796 8 N py
313 0.136545 15 H s 214 -0.129341 9 H s
95 0.125032 4 N py 65 -0.110008 3 C px
312 0.109392 15 H s 118 0.108686 5 H s
Vector 21 Occ=2.000000D+00 E=-4.947867D-01
MO Center= 7.3D-01, 1.2D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198400 6 C pz 96 0.173624 4 N pz
193 0.173522 8 N pz 197 0.141941 8 N pz
100 0.140566 4 N pz 131 0.131753 6 C pz
232 0.126310 10 C pz 164 0.123846 7 O pz
92 0.114032 4 N pz 189 0.113985 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854745D-01
MO Center= -9.1D-02, 1.1D-01, 9.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179418 11 O s 262 -0.179129 11 O s
66 0.171883 3 C py 260 0.165957 11 O py
229 0.146760 10 C s 313 0.139415 15 H s
62 0.125869 3 C py 165 -0.125117 7 O s
132 0.120312 6 C s 95 -0.118974 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548465D-01
MO Center= 1.9D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299444 7 O px 165 0.291724 7 O s
161 0.227172 7 O s 158 0.215220 7 O px
133 -0.205685 6 C px 166 0.195028 7 O px
129 -0.140770 6 C px 14 0.137004 1 C s
132 -0.130496 6 C s 43 -0.116846 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414610D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243544 11 O s 260 0.233282 11 O py
231 -0.181157 10 C py 258 -0.173830 11 O s
256 0.167163 11 O py 264 0.150511 11 O py
259 0.146394 11 O px 8 0.130471 1 C py
227 -0.122978 10 C py 255 0.104204 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386118D-01
MO Center= -1.4D+00, -5.4D-02, 8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218383 1 C pz 5 0.155967 1 C pz
303 -0.150332 14 H s 293 0.148631 13 H s
13 0.137493 1 C pz 135 -0.129729 6 C pz
38 0.118134 2 C pz 164 -0.116587 7 O pz
302 -0.106219 14 H s 292 0.105069 13 H s
Vector 26 Occ=2.000000D+00 E=-4.179920D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249343 1 C px 36 -0.239779 2 C px
3 0.171562 1 C px 32 -0.162638 2 C px
40 -0.139912 2 C px 11 0.138336 1 C px
35 0.108909 2 C s 94 -0.102285 4 N px
230 0.093250 10 C px 43 0.092424 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102424D-01
MO Center= -7.3D-01, -6.1D-01, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212344 11 O pz 232 0.200412 10 C pz
265 0.176726 11 O pz 96 -0.146627 4 N pz
257 0.144714 11 O pz 9 -0.143598 1 C pz
193 0.137780 8 N pz 228 0.134535 10 C pz
236 0.121648 10 C pz 100 -0.118417 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012074D-01
MO Center= -2.3D+00, 2.0D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245214 1 C py 283 0.218178 12 H s
4 0.176297 1 C py 282 0.154771 12 H s
12 0.151330 1 C py 231 0.131296 10 C py
284 0.122066 12 H s 37 -0.107865 2 C py
293 -0.107641 13 H s 259 -0.105980 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718312D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209288 4 N pz 164 -0.201617 7 O pz
67 0.194494 3 C pz 100 0.180336 4 N pz
168 -0.169154 7 O pz 71 0.138727 3 C pz
92 0.137643 4 N pz 160 -0.137565 7 O pz
63 0.129006 3 C pz 135 -0.118941 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092684D-01
MO Center= 1.9D+00, -4.1D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361476 7 O py 167 0.324201 7 O py
159 0.251100 7 O py 151 0.150355 6 C dxy
190 0.129065 8 N s 259 -0.129643 11 O px
263 -0.115607 11 O px 260 0.104791 11 O py
255 -0.090495 11 O px 264 0.089462 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009427D-01
MO Center= 7.9D-01, -9.2D-01, -6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304538 8 N pz 197 0.281179 8 N pz
261 -0.239000 11 O pz 164 -0.215539 7 O pz
265 -0.209261 11 O pz 189 0.201076 8 N pz
168 -0.187543 7 O pz 257 -0.163235 11 O pz
160 -0.147415 7 O pz 201 0.075343 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809253D-01
MO Center= -2.1D-01, -1.4D+00, 6.8D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327387 11 O px 263 0.305797 11 O px
255 0.228069 11 O px 163 0.182455 7 O py
167 0.171109 7 O py 260 -0.154386 11 O py
264 -0.143459 11 O py 191 0.127870 8 N px
159 0.126242 7 O py 256 -0.106780 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558932D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243369 2 C pz 100 -0.228009 4 N pz
96 -0.226844 4 N pz 42 0.208267 2 C pz
71 0.163609 3 C pz 34 0.160419 2 C pz
67 0.160482 3 C pz 164 0.159488 7 O pz
92 -0.150671 4 N pz 168 0.146742 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.694672D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583305 2 C pz 75 -0.549592 3 C pz
71 -0.408252 3 C pz 236 0.281206 10 C pz
67 -0.264534 3 C pz 42 0.243701 2 C pz
104 0.222980 4 N pz 232 0.208151 10 C pz
17 -0.194098 1 C pz 265 -0.186635 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.469676D-02
MO Center= -8.4D-03, 2.9D+00, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.425997 1 C s 315 -2.392764 15 H s
237 1.647529 10 C s 74 1.518895 3 C py
43 -1.395172 2 C s 120 -1.056736 5 H s
44 0.986582 2 C px 72 0.612344 3 C s
239 0.604873 10 C py 73 -0.549076 3 C px
Vector 36 Occ=0.000000D+00 E=-5.693782D-03
MO Center= 8.9D-01, 2.0D-02, -5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626512 2 C pz 139 0.535054 6 C pz
135 0.333601 6 C pz 75 -0.325806 3 C pz
240 -0.319258 10 C pz 236 -0.303533 10 C pz
168 -0.251207 7 O pz 131 0.220157 6 C pz
172 -0.214479 7 O pz 42 0.210504 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.207586D-03
MO Center= -2.5D+00, 1.2D+00, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.718654 1 C s 43 -4.961512 2 C s
237 2.687197 10 C s 285 -1.595124 12 H s
305 -1.223205 14 H s 295 -1.213934 13 H s
120 1.161566 5 H s 72 -1.046360 3 C s
239 0.901958 10 C py 44 0.836476 2 C px
Vector 38 Occ=0.000000D+00 E= 4.485656D-03
MO Center= 5.9D-01, -7.3D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.844630 2 C s 217 -1.644803 9 H s
315 1.637892 15 H s 101 1.478314 4 N s
14 -1.354167 1 C s 140 -1.356249 6 C s
44 -1.334051 2 C px 237 -1.106716 10 C s
285 1.097478 12 H s 238 0.848681 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561883D-02
MO Center= -3.1D-01, 3.3D-01, -3.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.819434 1 C s 43 -3.695844 2 C s
315 3.259551 15 H s 217 1.983683 9 H s
120 -1.891715 5 H s 72 -1.689724 3 C s
74 -1.613425 3 C py 305 -1.584165 14 H s
295 -1.403145 13 H s 198 1.192091 8 N s
Vector 40 Occ=0.000000D+00 E= 2.830943D-02
MO Center= -1.6D+00, 2.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.978927 13 H s 305 -1.919508 14 H s
75 1.129462 3 C pz 46 -0.984624 2 C pz
240 0.550328 10 C pz 143 0.545450 6 C pz
104 -0.428408 4 N pz 43 0.343720 2 C s
201 -0.334644 8 N pz 17 -0.309034 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.742637D-02
MO Center= -1.2D+00, 7.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.070558 1 C s 43 -10.023769 2 C s
237 4.989196 10 C s 44 3.235946 2 C px
315 3.135369 15 H s 285 -3.101801 12 H s
15 2.492297 1 C px 45 2.230222 2 C py
72 -2.059109 3 C s 101 -2.060859 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655513D-02
MO Center= -7.3D-01, 3.6D-01, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.367732 1 C s 285 4.081390 12 H s
43 -3.898923 2 C s 237 3.143642 10 C s
315 -2.434403 15 H s 44 2.312313 2 C px
198 -1.852021 8 N s 15 1.774654 1 C px
295 -1.607942 13 H s 305 -1.495144 14 H s
Vector 43 Occ=0.000000D+00 E= 5.321678D-02
MO Center= -1.2D+00, 1.8D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.188403 14 H s 295 3.166576 13 H s
46 1.738226 2 C pz 17 -1.727931 1 C pz
75 -1.306949 3 C pz 240 -0.999234 10 C pz
143 -0.979382 6 C pz 201 0.580832 8 N pz
104 0.401384 4 N pz 71 0.170266 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.811602D-02
MO Center= -4.5D-01, 2.9D-01, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.540408 1 C pz 295 -1.307339 13 H s
75 1.281250 3 C pz 305 1.132172 14 H s
143 -0.956328 6 C pz 240 -0.831137 10 C pz
46 -0.824651 2 C pz 294 -0.362136 13 H s
315 -0.353760 15 H s 304 0.339306 14 H s
Vector 45 Occ=0.000000D+00 E= 7.216320D-02
MO Center= 5.2D-01, 2.9D-01, -2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.767210 15 H s 43 5.364088 2 C s
285 4.143191 12 H s 72 3.154024 3 C s
74 3.116468 3 C py 101 -2.802090 4 N s
141 -2.751346 6 C px 14 -2.384701 1 C s
44 -1.639139 2 C px 198 -1.552503 8 N s
Vector 46 Occ=0.000000D+00 E= 7.380513D-02
MO Center= -6.2D-01, 7.7D-01, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.062679 2 C s 14 -18.206793 1 C s
237 -8.582454 10 C s 44 -8.381636 2 C px
72 6.028057 3 C s 15 -4.897393 1 C px
73 3.168878 3 C px 45 -3.067425 2 C py
101 -3.079497 4 N s 140 2.891681 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233470D-02
MO Center= -1.1D+00, 9.4D-01, 9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.698419 1 C s 43 -15.571899 2 C s
237 8.933333 10 C s 44 7.706959 2 C px
315 -7.632840 15 H s 74 7.168657 3 C py
15 5.501752 1 C px 239 5.220359 10 C py
140 -5.082031 6 C s 45 2.140323 2 C py
Vector 48 Occ=0.000000D+00 E= 9.323120D-02
MO Center= -5.8D-01, 1.8D+00, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.931423 6 C s 315 -4.874778 15 H s
74 4.504630 3 C py 73 -3.022722 3 C px
120 -2.790626 5 H s 101 -2.389677 4 N s
72 2.255510 3 C s 238 -1.927562 10 C px
237 1.852667 10 C s 44 1.682284 2 C px
Vector 49 Occ=0.000000D+00 E= 9.828797D-02
MO Center= -7.8D-01, 2.8D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.930839 1 C pz 46 -1.078529 2 C pz
294 -1.021589 13 H s 304 0.989544 14 H s
295 -0.940880 13 H s 305 0.784393 14 H s
236 -0.446413 10 C pz 139 -0.408226 6 C pz
13 0.382246 1 C pz 201 0.382334 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085248D-01
MO Center= 7.1D-02, -4.2D-01, -2.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.845898 8 N s 73 7.002249 3 C px
101 -7.020679 4 N s 43 5.543971 2 C s
14 -5.244018 1 C s 140 -5.230931 6 C s
237 -4.991377 10 C s 120 -4.131662 5 H s
45 4.076548 2 C py 217 3.173532 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127159D-01
MO Center= 7.6D-02, -5.2D-01, -1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.856197 14 H s 295 -2.720375 13 H s
240 2.674157 10 C pz 143 -1.675205 6 C pz
17 1.662584 1 C pz 46 -1.541707 2 C pz
75 0.896432 3 C pz 14 -0.505982 1 C s
269 -0.450421 11 O pz 43 0.369408 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141673D-01
MO Center= -1.9D+00, 2.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.057221 1 C s 43 -9.378035 2 C s
238 -6.303665 10 C px 285 -4.030682 12 H s
237 3.902390 10 C s 217 3.749163 9 H s
198 3.666874 8 N s 45 3.516937 2 C py
295 -2.606092 13 H s 305 -2.530793 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198502D-01
MO Center= 2.8D-01, 3.4D-01, 1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.187735 1 C s 140 -7.479433 6 C s
73 6.144438 3 C px 237 4.643368 10 C s
141 4.300641 6 C px 142 -4.244964 6 C py
74 3.414309 3 C py 72 2.848189 3 C s
315 -2.681273 15 H s 266 -2.169913 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223319D-01
MO Center= -1.1D+00, 5.8D-01, -8.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.582413 1 C pz 295 -4.270504 13 H s
305 4.151558 14 H s 46 -1.455895 2 C pz
43 -1.230557 2 C s 143 1.161588 6 C pz
75 -0.917306 3 C pz 294 -0.841734 13 H s
304 0.836282 14 H s 45 0.577828 2 C py
Vector 55 Occ=0.000000D+00 E= 1.266615D-01
MO Center= -3.3D-01, -4.0D-01, 4.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.487430 2 C s 14 -13.788411 1 C s
238 9.514997 10 C px 45 -9.225292 2 C py
44 -7.657123 2 C px 142 5.396829 6 C py
72 4.620164 3 C s 15 -4.330593 1 C px
285 -3.826023 12 H s 237 -3.252434 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334911D-01
MO Center= 1.5D-01, -2.0D-01, -2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.378015 1 C s 140 -7.629126 6 C s
315 4.404232 15 H s 73 4.324713 3 C px
141 4.345332 6 C px 237 4.106248 10 C s
120 -3.538622 5 H s 238 3.369923 10 C px
16 -3.209958 1 C py 305 -2.988231 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417776D-01
MO Center= 8.6D-02, 8.8D-01, 1.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.874570 2 C s 14 -11.108477 1 C s
315 -8.832392 15 H s 72 8.686642 3 C s
74 5.493999 3 C py 103 -5.351665 4 N py
217 -4.143281 9 H s 68 -3.923077 3 C s
142 -3.659435 6 C py 285 3.454523 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442171D-01
MO Center= -9.9D-01, -4.7D-02, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.747533 2 C pz 240 -3.563131 10 C pz
75 -3.223725 3 C pz 17 -2.488928 1 C pz
143 0.720953 6 C pz 44 0.642341 2 C px
42 -0.449584 2 C pz 295 0.385866 13 H s
305 -0.343714 14 H s 238 -0.284436 10 C px
Vector 59 Occ=0.000000D+00 E= 1.532967D-01
MO Center= -1.4D+00, 4.0D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.443012 2 C s 14 11.732074 1 C s
140 7.793337 6 C s 285 -6.685947 12 H s
16 4.796364 1 C py 73 4.633453 3 C px
72 -4.440083 3 C s 315 3.902992 15 H s
101 -3.094627 4 N s 237 2.863662 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616592D-01
MO Center= -9.2D-01, 7.9D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -6.986085 12 H s 43 6.913011 2 C s
315 6.588913 15 H s 74 -6.442108 3 C py
14 -5.691602 1 C s 140 -5.480037 6 C s
15 -4.884130 1 C px 142 -4.095164 6 C py
101 3.847562 4 N s 102 3.585576 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728521D-01
MO Center= -6.7D-01, -2.3D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.935542 2 C s 14 -21.304799 1 C s
44 -11.448508 2 C px 237 -10.417295 10 C s
239 -6.754206 10 C py 15 -5.878901 1 C px
140 5.619182 6 C s 72 5.496755 3 C s
142 -5.432451 6 C py 74 -4.117642 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738277D-01
MO Center= -1.5D+00, 1.2D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.350461 14 H s 295 5.084593 13 H s
17 -4.132850 1 C pz 43 4.151211 2 C s
14 -3.404146 1 C s 44 -2.045937 2 C px
104 -2.025111 4 N pz 46 1.972210 2 C pz
240 -1.876901 10 C pz 237 -1.768279 10 C s
Vector 63 Occ=0.000000D+00 E= 1.810155D-01
MO Center= -5.0D-01, -1.3D-01, 6.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.256483 1 C s 43 -11.276408 2 C s
238 8.735612 10 C px 45 7.227839 2 C py
198 -6.964958 8 N s 15 6.271422 1 C px
16 -5.878533 1 C py 237 5.173107 10 C s
285 5.122261 12 H s 142 -3.692773 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963188D-01
MO Center= -5.1D-01, 4.1D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.609605 2 C s 14 39.046443 1 C s
44 21.632030 2 C px 237 20.213519 10 C s
15 8.761952 1 C px 45 7.110313 2 C py
238 -6.666782 10 C px 72 -6.552851 3 C s
239 6.442534 10 C py 101 -4.972705 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979682D-01
MO Center= 4.7D-01, 4.5D-01, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.548654 4 N s 140 -7.339632 6 C s
198 6.919786 8 N s 14 -6.345090 1 C s
136 -5.205993 6 C s 43 5.168954 2 C s
73 -4.742214 3 C px 74 4.433196 3 C py
315 -4.151750 15 H s 39 3.146990 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999313D-01
MO Center= -1.2D+00, 9.0D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.710356 1 C s 43 -4.709616 2 C s
44 2.511740 2 C px 237 2.469877 10 C s
294 -2.307126 13 H s 304 2.200880 14 H s
75 -2.029860 3 C pz 240 1.784370 10 C pz
104 1.645133 4 N pz 201 -1.572561 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055473D-01
MO Center= -1.4D+00, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.281705 1 C s 43 -67.258940 2 C s
237 31.671016 10 C s 44 29.045143 2 C px
15 14.769027 1 C px 72 -14.241936 3 C s
45 13.259149 2 C py 140 -11.549467 6 C s
239 5.302447 10 C py 199 5.140969 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117453D-01
MO Center= -1.4D-02, 2.6D-01, 2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.945939 6 C s 14 15.037938 1 C s
238 11.399479 10 C px 73 9.852068 3 C px
237 7.344384 10 C s 72 6.655532 3 C s
15 6.163956 1 C px 198 -6.064003 8 N s
74 5.939999 3 C py 102 5.648126 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127011D-01
MO Center= 8.7D-01, -1.2D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.052762 8 N pz 46 2.612277 2 C pz
104 2.393421 4 N pz 240 -2.372801 10 C pz
143 -2.056190 6 C pz 14 -1.842050 1 C s
75 -1.840675 3 C pz 295 1.568161 13 H s
305 -1.386058 14 H s 140 1.269897 6 C s
Vector 70 Occ=0.000000D+00 E= 2.345176D-01
MO Center= 3.3D-02, 7.7D-01, 6.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.783875 1 C s 43 -20.354723 2 C s
140 -17.178515 6 C s 73 8.489843 3 C px
44 6.744462 2 C px 45 6.737493 2 C py
15 6.603914 1 C px 72 -6.229896 3 C s
198 6.111741 8 N s 315 5.935574 15 H s
Vector 71 Occ=0.000000D+00 E= 2.408178D-01
MO Center= 9.8D-02, 1.0D-01, 3.5D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.061792 4 N s 74 5.857310 3 C py
315 -5.285847 15 H s 14 -5.159287 1 C s
73 -4.899391 3 C px 136 -3.988012 6 C s
45 -3.643718 2 C py 238 -2.395005 10 C px
198 2.209444 8 N s 43 1.830979 2 C s
Vector 72 Occ=0.000000D+00 E= 2.437905D-01
MO Center= -4.9D-01, -1.3D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.625094 1 C s 43 -21.485354 2 C s
73 8.439393 3 C px 44 7.727996 2 C px
45 7.639662 2 C py 237 7.324950 10 C s
140 -6.577525 6 C s 200 -6.432360 8 N py
15 6.354365 1 C px 238 -5.968469 10 C px
Vector 73 Occ=0.000000D+00 E= 2.609887D-01
MO Center= -7.9D-02, 3.7D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.925615 2 C s 14 -12.498067 1 C s
140 -8.716261 6 C s 238 6.759088 10 C px
198 -5.851072 8 N s 237 -5.669340 10 C s
74 -5.381132 3 C py 44 -4.581380 2 C px
285 4.283174 12 H s 72 3.845377 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630989D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.268384 2 C pz 240 -2.005796 10 C pz
172 1.894225 7 O pz 143 -1.840577 6 C pz
17 -1.540836 1 C pz 295 1.269233 13 H s
269 1.240895 11 O pz 305 -1.229238 14 H s
201 1.053384 8 N pz 168 -0.496908 7 O pz
Vector 75 Occ=0.000000D+00 E= 2.714624D-01
MO Center= 6.8D-01, -2.3D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.690056 2 C s 14 -15.176429 1 C s
44 -12.215933 2 C px 198 9.811148 8 N s
237 -9.486210 10 C s 238 6.935929 10 C px
45 -6.450520 2 C py 101 -6.321838 4 N s
140 -5.592454 6 C s 73 5.100658 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865553D-01
MO Center= 8.6D-01, 7.0D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.235181 4 N s 198 -10.031840 8 N s
238 6.928327 10 C px 74 -6.186453 3 C py
72 -6.061823 3 C s 73 -5.355593 3 C px
315 5.201703 15 H s 43 -4.414354 2 C s
102 -3.624578 4 N px 103 3.636129 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982369D-01
MO Center= 5.0D-01, 8.5D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.926714 8 N s 74 -13.300156 3 C py
315 11.132841 15 H s 14 -9.564439 1 C s
103 8.755224 4 N py 237 -7.826577 10 C s
238 -5.976537 10 C px 45 4.798944 2 C py
119 -4.521671 5 H s 142 4.347836 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031400D-01
MO Center= -4.6D-01, -8.0D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.398505 1 C s 238 8.977881 10 C px
198 -6.717001 8 N s 74 5.851777 3 C py
216 5.369738 9 H s 200 4.913768 8 N py
237 4.728562 10 C s 15 4.675470 1 C px
199 -4.445369 8 N px 239 4.444176 10 C py
Vector 79 Occ=0.000000D+00 E= 3.043207D-01
MO Center= -2.1D-01, -1.3D+00, 9.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.987593 3 C px 140 -9.889476 6 C s
14 9.369520 1 C s 101 -8.407570 4 N s
45 7.994179 2 C py 233 -6.098446 10 C s
239 -6.102978 10 C py 136 -5.727890 6 C s
200 5.475703 8 N py 141 5.318742 6 C px
Vector 80 Occ=0.000000D+00 E= 3.178307D-01
MO Center= 1.1D-01, -9.0D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.831319 2 C px 43 -4.532355 2 C s
240 -4.283022 10 C pz 101 -4.205506 4 N s
140 -3.661676 6 C s 14 3.440657 1 C s
10 -3.105302 1 C s 103 -2.791384 4 N py
46 2.720080 2 C pz 15 2.554091 1 C px
Vector 81 Occ=0.000000D+00 E= 3.186354D-01
MO Center= -2.1D-01, -4.3D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.105728 2 C px 43 -8.450970 2 C s
101 -6.812579 4 N s 140 -5.766422 6 C s
14 5.560066 1 C s 10 -5.280998 1 C s
103 -4.998059 4 N py 119 4.619919 5 H s
15 4.236582 1 C px 237 3.805699 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283742D-01
MO Center= 1.4D-01, 1.4D-01, 9.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.383069 1 C s 43 -16.801770 2 C s
237 9.338678 10 C s 142 7.842861 6 C py
199 6.505706 8 N px 72 -5.550175 3 C s
102 -5.236773 4 N px 39 -4.351942 2 C s
10 3.876288 1 C s 103 -3.843153 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412106D-01
MO Center= 1.2D+00, -8.8D-02, -7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.513878 1 C s 140 -25.891125 6 C s
43 -22.479284 2 C s 44 19.534931 2 C px
237 18.437052 10 C s 141 11.129498 6 C px
15 6.629343 1 C px 45 5.578901 2 C py
39 -4.452697 2 C s 238 4.221123 10 C px
Vector 84 Occ=0.000000D+00 E= 3.574863D-01
MO Center= 3.4D-01, -9.3D-02, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.862366 2 C s 14 -15.103081 1 C s
238 12.169096 10 C px 72 7.980738 3 C s
140 -6.667016 6 C s 102 5.808331 4 N px
44 -5.726341 2 C px 200 5.415966 8 N py
169 -5.337963 7 O s 74 5.234798 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645023D-01
MO Center= -5.0D-01, -4.7D-01, 1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.900801 11 O s 74 7.743760 3 C py
200 -7.142816 8 N py 14 6.823387 1 C s
198 5.647025 8 N s 103 -5.535116 4 N py
45 -5.478884 2 C py 216 -5.365870 9 H s
237 5.012983 10 C s 142 4.923421 6 C py
Vector 86 Occ=0.000000D+00 E= 3.701785D-01
MO Center= 1.6D-01, -3.0D-01, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.374770 2 C s 14 -14.881321 1 C s
103 -9.745043 4 N py 44 -9.358338 2 C px
200 -8.324484 8 N py 237 -7.857492 10 C s
45 -6.548362 2 C py 238 6.197341 10 C px
72 5.757088 3 C s 198 -5.345764 8 N s
Vector 87 Occ=0.000000D+00 E= 3.958709D-01
MO Center= 2.5D-01, -2.4D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.209754 2 C s 74 -6.931690 3 C py
169 -5.995067 7 O s 73 5.654353 3 C px
315 5.544192 15 H s 44 -5.388465 2 C px
239 -5.057628 10 C py 266 -4.642267 11 O s
198 3.874708 8 N s 39 -3.698952 2 C s
Vector 88 Occ=0.000000D+00 E= 4.206526D-01
MO Center= 2.9D-01, -4.3D-01, -5.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.400958 2 C s 14 36.977915 1 C s
44 17.576416 2 C px 237 16.669918 10 C s
169 10.653326 7 O s 72 -9.640097 3 C s
15 8.092238 1 C px 140 -7.847171 6 C s
45 6.699262 2 C py 266 -5.925985 11 O s
Vector 89 Occ=0.000000D+00 E= 4.237745D-01
MO Center= -2.0D+00, 5.1D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.618797 2 C s 14 -3.174874 1 C s
17 -3.170121 1 C pz 305 -2.084763 14 H s
295 2.002617 13 H s 304 -1.901730 14 H s
294 1.879490 13 H s 44 -1.558367 2 C px
237 -1.448146 10 C s 46 1.307754 2 C pz
Vector 90 Occ=0.000000D+00 E= 4.478160D-01
MO Center= -7.2D-01, 4.4D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.190043 2 C s 14 -9.570716 1 C s
233 8.833046 10 C s 68 -8.738509 3 C s
72 6.651535 3 C s 101 6.455558 4 N s
198 -5.577006 8 N s 39 5.365772 2 C s
44 -5.295600 2 C px 103 -4.836642 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539406D-01
MO Center= -1.1D+00, -2.0D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.294586 1 C s 43 -47.229239 2 C s
237 23.381013 10 C s 44 20.373084 2 C px
140 -11.925974 6 C s 15 11.343428 1 C px
45 10.838485 2 C py 39 9.420204 2 C s
72 -7.873239 3 C s 68 -7.200388 3 C s
Vector 92 Occ=0.000000D+00 E= 4.618564D-01
MO Center= 6.3D-01, 2.2D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.360854 3 C s 199 7.653462 8 N px
233 7.238923 10 C s 10 -5.525445 1 C s
102 4.417977 4 N px 73 4.248512 3 C px
119 -3.948285 5 H s 266 3.916643 11 O s
40 -3.741680 2 C px 216 -3.563311 9 H s
Vector 93 Occ=0.000000D+00 E= 4.710820D-01
MO Center= -1.1D+00, 4.3D-01, 6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.946794 1 C pz 295 -1.446772 13 H s
305 1.325174 14 H s 43 1.007440 2 C s
294 -0.965791 13 H s 304 0.923026 14 H s
14 -0.855919 1 C s 75 -0.793427 3 C pz
13 -0.685674 1 C pz 293 0.597858 13 H s
Vector 94 Occ=0.000000D+00 E= 4.877472D-01
MO Center= -2.0D+00, 8.8D-03, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.033300 1 C s 43 -12.399278 2 C s
136 -6.788558 6 C s 238 -6.781271 10 C px
266 -5.785202 11 O s 237 5.267178 10 C s
233 4.933162 10 C s 16 4.650342 1 C py
44 4.499025 2 C px 285 -4.376356 12 H s
Vector 95 Occ=0.000000D+00 E= 5.078875D-01
MO Center= -6.5D-01, 2.6D-01, 7.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.791218 2 C s 39 6.266233 2 C s
102 3.925773 4 N px 140 -3.915908 6 C s
238 3.886646 10 C px 73 3.761039 3 C px
69 3.580013 3 C px 44 -3.224098 2 C px
101 -3.227924 4 N s 41 2.995554 2 C py
Vector 96 Occ=0.000000D+00 E= 5.182801D-01
MO Center= -1.8D+00, 7.7D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.334279 2 C pz 17 -2.370061 1 C pz
13 2.309311 1 C pz 305 -2.099087 14 H s
295 2.073410 13 H s 240 -1.665311 10 C pz
304 1.576909 14 H s 294 -1.410601 13 H s
75 -0.876720 3 C pz 42 -0.865699 2 C pz
Vector 97 Occ=0.000000D+00 E= 5.237931D-01
MO Center= -9.5D-01, 1.2D+00, 4.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.773047 3 C pz 304 1.420205 14 H s
294 -1.323543 13 H s 75 -1.127011 3 C pz
43 0.929385 2 C s 13 0.859655 1 C pz
14 -0.833797 1 C s 67 -0.740804 3 C pz
143 0.741717 6 C pz 17 0.611443 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.301785D-01
MO Center= -4.7D-01, 1.1D-01, 1.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.051184 2 C s 14 -18.584665 1 C s
44 -11.702154 2 C px 136 -10.030021 6 C s
237 -9.021669 10 C s 45 -6.751244 2 C py
140 -6.528521 6 C s 200 6.553353 8 N py
101 6.452658 4 N s 198 6.456400 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362179D-01
MO Center= -5.4D-01, 8.8D-01, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.412893 10 C s 73 -9.080717 3 C px
101 8.552162 4 N s 140 7.862769 6 C s
68 -7.467656 3 C s 198 -7.308909 8 N s
136 6.208866 6 C s 314 -4.918749 15 H s
45 -4.735376 2 C py 103 4.651569 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573860D-01
MO Center= -2.2D+00, 7.8D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.356955 2 C s 10 -19.195714 1 C s
14 -18.977173 1 C s 237 -10.082928 10 C s
44 -8.137938 2 C px 101 -6.110696 4 N s
72 6.050230 3 C s 6 5.984328 1 C s
68 5.040575 3 C s 239 -4.840164 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659852D-01
MO Center= -2.2D-01, -1.2D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.075796 2 C s 14 -11.723128 1 C s
101 -10.034859 4 N s 44 -9.454102 2 C px
198 -8.661035 8 N s 238 7.809800 10 C px
68 6.358694 3 C s 72 6.291188 3 C s
233 5.843496 10 C s 200 5.598351 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734755D-01
MO Center= -7.8D-01, -3.8D-01, 4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.082119 1 C pz 295 2.041245 13 H s
305 -1.923825 14 H s 304 1.477181 14 H s
236 1.371460 10 C pz 294 -1.185837 13 H s
46 -1.140795 2 C pz 139 -1.070272 6 C pz
17 -0.792628 1 C pz 28 -0.738509 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.838863D-01
MO Center= -4.8D-01, -6.4D-02, 2.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.458453 1 C pz 46 -1.612454 2 C pz
139 1.575931 6 C pz 304 1.467402 14 H s
294 -1.451325 13 H s 305 -1.322431 14 H s
295 1.257412 13 H s 75 0.936847 3 C pz
240 0.925965 10 C pz 303 0.880379 14 H s
Vector 104 Occ=0.000000D+00 E= 5.916234D-01
MO Center= -1.3D+00, -1.3D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.203151 10 C s 198 -7.989647 8 N s
39 -6.905232 2 C s 12 3.346342 1 C py
136 3.210553 6 C s 238 2.949578 10 C px
229 -2.836069 10 C s 194 -2.641979 8 N s
140 2.249829 6 C s 284 -2.119690 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002316D-01
MO Center= -7.8D-01, 1.7D+00, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.098117 3 C s 74 10.616163 3 C py
101 -8.407090 4 N s 237 7.744612 10 C s
14 7.700814 1 C s 140 7.245144 6 C s
43 -7.189603 2 C s 314 -6.895209 15 H s
315 -6.387638 15 H s 136 5.510745 6 C s
Vector 106 Occ=0.000000D+00 E= 6.114082D-01
MO Center= 1.9D-01, 2.1D-01, 3.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.491696 10 C pz 139 1.215356 6 C pz
43 -0.885742 2 C s 14 0.858454 1 C s
42 -0.789523 2 C pz 136 0.734834 6 C s
154 0.657425 6 C dyz 104 -0.641691 4 N pz
201 -0.544860 8 N pz 84 -0.515527 3 C dxz
Vector 107 Occ=0.000000D+00 E= 6.141158D-01
MO Center= -4.9D-01, 1.1D-01, 3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.753278 6 C s 14 15.496846 1 C s
43 -15.482758 2 C s 39 -9.685836 2 C s
198 -8.198083 8 N s 237 7.888853 10 C s
10 7.218957 1 C s 45 6.298866 2 C py
101 -5.767162 4 N s 44 5.334426 2 C px
Vector 108 Occ=0.000000D+00 E= 6.236976D-01
MO Center= -8.1D-01, 3.3D-01, 4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.057022 2 C pz 42 -1.858392 2 C pz
236 1.198066 10 C pz 17 -0.915482 1 C pz
240 -0.809285 10 C pz 13 0.795685 1 C pz
75 -0.794170 3 C pz 249 -0.602881 10 C dxz
154 -0.584574 6 C dyz 38 0.531318 2 C pz
Vector 109 Occ=0.000000D+00 E= 6.323448D-01
MO Center= 8.4D-01, 4.8D-01, -3.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.588974 2 C s 14 -13.935348 1 C s
199 -8.466263 8 N px 136 -8.358499 6 C s
102 7.742738 4 N px 237 -7.361851 10 C s
142 -7.243146 6 C py 44 -7.141967 2 C px
72 6.943084 3 C s 198 -5.876212 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414574D-01
MO Center= 7.4D-01, 2.6D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.458110 6 C s 39 9.949142 2 C s
10 -9.832342 1 C s 14 -8.240992 1 C s
140 7.680341 6 C s 169 -5.751346 7 O s
132 -5.622298 6 C s 238 -4.100224 10 C px
200 -3.549835 8 N py 304 3.400838 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568391D-01
MO Center= 1.6D-01, 1.1D-01, -9.7D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.235854 10 C s 43 12.659058 2 C s
68 9.013341 3 C s 101 -7.971386 4 N s
238 7.028575 10 C px 72 4.997928 3 C s
198 -4.500318 8 N s 229 -4.417908 10 C s
44 -4.388658 2 C px 199 4.148908 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692428D-01
MO Center= -5.9D-01, -2.7D-01, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.382911 2 C s 10 9.320106 1 C s
266 -6.368667 11 O s 74 5.807837 3 C py
233 5.804237 10 C s 40 4.740472 2 C px
45 -4.001059 2 C py 68 3.940597 3 C s
234 -3.763973 10 C px 314 -3.642986 15 H s
Vector 113 Occ=0.000000D+00 E= 6.842522D-01
MO Center= -5.1D-01, -1.1D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.518844 10 C s 39 11.047174 2 C s
14 -7.025473 1 C s 200 6.692157 8 N py
44 6.568298 2 C px 103 6.265003 4 N py
119 -5.721872 5 H s 140 -5.097730 6 C s
40 4.876752 2 C px 216 4.879321 9 H s
Vector 114 Occ=0.000000D+00 E= 6.913261D-01
MO Center= 4.2D-01, 9.1D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.546596 2 C pz 13 -1.322154 1 C pz
104 -1.053715 4 N pz 39 -1.048067 2 C s
233 1.025378 10 C s 304 -0.934121 14 H s
75 0.906704 3 C pz 126 0.753829 5 H pz
46 -0.713005 2 C pz 103 -0.637243 4 N py
Vector 115 Occ=0.000000D+00 E= 6.962629D-01
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.376844 8 N py 216 7.842342 9 H s
68 7.310219 3 C s 238 6.709342 10 C px
103 6.609285 4 N py 119 -6.189815 5 H s
10 -5.680851 1 C s 44 -5.576138 2 C px
101 5.588669 4 N s 198 -5.171688 8 N s
Vector 116 Occ=0.000000D+00 E= 7.109144D-01
MO Center= 3.1D-01, -6.0D-01, -5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -1.898922 8 N s 46 1.828003 2 C pz
201 1.712227 8 N pz 240 -1.546155 10 C pz
39 -1.141327 2 C s 68 1.125212 3 C s
139 -1.034497 6 C pz 140 1.006986 6 C s
17 -0.966017 1 C pz 13 0.950608 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.122267D-01
MO Center= 3.4D-01, -1.2D-01, -1.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.639418 8 N s 39 7.785425 2 C s
140 -6.423209 6 C s 68 -5.545011 3 C s
41 5.366112 2 C py 101 -5.380963 4 N s
97 -4.697647 4 N s 70 4.626841 3 C py
10 -3.937122 1 C s 138 3.794167 6 C py
Vector 118 Occ=0.000000D+00 E= 7.350844D-01
MO Center= 7.6D-01, 2.7D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.701847 1 C s 43 -18.312929 2 C s
140 -13.652360 6 C s 237 12.865792 10 C s
44 11.234555 2 C px 198 -6.666541 8 N s
101 6.370200 4 N s 233 6.353388 10 C s
15 5.364749 1 C px 68 5.355860 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511830D-01
MO Center= 8.5D-02, -6.4D-02, -1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.072222 2 C s 68 -12.734408 3 C s
43 12.286640 2 C s 198 -7.480606 8 N s
40 7.394265 2 C px 103 -7.383651 4 N py
97 6.882737 4 N s 235 -6.709814 10 C py
72 5.890030 3 C s 74 5.761262 3 C py
Vector 120 Occ=0.000000D+00 E= 7.709943D-01
MO Center= 3.9D-01, 8.0D-03, -2.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.227701 2 C pz 201 1.147296 8 N pz
240 -1.076235 10 C pz 17 -1.067263 1 C pz
154 0.971770 6 C dyz 236 -0.802839 10 C pz
305 -0.794006 14 H s 295 0.785657 13 H s
251 0.672834 10 C dyz 71 -0.657214 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.778100D-01
MO Center= 3.4D-01, 1.2D+00, -1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.095374 4 N pz 100 -1.156882 4 N pz
42 1.100409 2 C pz 75 -1.064744 3 C pz
71 -1.026231 3 C pz 143 -0.897817 6 C pz
236 -0.754993 10 C pz 13 -0.740175 1 C pz
201 0.732172 8 N pz 96 0.680117 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918816D-01
MO Center= 4.6D-01, 6.4D-01, -2.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.436525 8 N s 101 14.265795 4 N s
68 -9.864622 3 C s 103 -8.785182 4 N py
97 -8.131918 4 N s 233 5.934691 10 C s
45 -5.842384 2 C py 199 5.414109 8 N px
119 5.357857 5 H s 70 5.230533 3 C py
Vector 123 Occ=0.000000D+00 E= 8.106316D-01
MO Center= 1.3D-01, -3.1D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.807933 1 C s 43 -5.012187 2 C s
10 -2.980198 1 C s 39 2.753554 2 C s
44 2.584855 2 C px 101 -2.491138 4 N s
237 2.449545 10 C s 97 1.959839 4 N s
233 -1.871254 10 C s 40 -1.719736 2 C px
Vector 124 Occ=0.000000D+00 E= 8.120767D-01
MO Center= -2.0D-01, 4.5D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.942646 1 C s 43 -15.924601 2 C s
39 9.552660 2 C s 10 -9.411012 1 C s
44 8.203547 2 C px 237 8.074662 10 C s
101 -7.604367 4 N s 97 6.142319 4 N s
233 -5.947303 10 C s 136 -5.479413 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336583D-01
MO Center= -1.6D+00, 2.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.778270 2 C pz 84 0.741254 3 C dxz
249 0.744170 10 C dxz 233 -0.662637 10 C s
86 0.613172 3 C dyz 152 0.567665 6 C dxz
310 -0.520779 14 H py 300 0.501246 13 H py
291 -0.496048 12 H pz 101 -0.485847 4 N s
Vector 126 Occ=0.000000D+00 E= 8.406508D-01
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.363233 2 C s 233 -10.799791 10 C s
14 6.258342 1 C s 140 -6.285529 6 C s
10 -4.907224 1 C s 97 4.634189 4 N s
73 4.287528 3 C px 41 -3.869643 2 C py
169 -3.816320 7 O s 200 3.816760 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584711D-01
MO Center= -2.8D-01, 6.0D-01, 1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.850380 1 C s 69 -6.953010 3 C px
39 -6.523037 2 C s 138 5.985194 6 C py
234 5.541652 10 C px 198 5.480995 8 N s
41 -5.022533 2 C py 98 -4.543466 4 N px
40 4.169382 2 C px 43 4.061527 2 C s
Vector 128 Occ=0.000000D+00 E= 8.930464D-01
MO Center= -6.9D-01, 2.5D-01, 1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.913797 6 C dxz 194 -0.897945 8 N s
100 0.877928 4 N pz 10 0.778370 1 C s
104 -0.639100 4 N pz 249 -0.642142 10 C dxz
84 -0.611005 3 C dxz 14 -0.538227 1 C s
291 -0.533480 12 H pz 39 -0.439160 2 C s
Vector 129 Occ=0.000000D+00 E= 9.024399D-01
MO Center= 1.1D-01, -1.1D-01, 1.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.858873 8 N s 10 8.530305 1 C s
97 7.835930 4 N s 266 6.009893 11 O s
262 5.594822 11 O s 235 5.543457 10 C py
233 -4.973418 10 C s 39 -4.566125 2 C s
138 -4.435246 6 C py 234 4.210668 10 C px
Vector 130 Occ=0.000000D+00 E= 9.174395D-01
MO Center= -4.0D-01, -9.4D-02, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.287274 8 N s 14 5.946677 1 C s
138 4.493661 6 C py 43 -4.198107 2 C s
237 4.030706 10 C s 97 -3.660465 4 N s
233 -3.619102 10 C s 40 3.508068 2 C px
234 -3.452955 10 C px 199 3.102379 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470550D-01
MO Center= 8.8D-02, -2.7D-01, -7.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.259955 1 C s 43 -12.954654 2 C s
194 12.325434 8 N s 39 -9.760474 2 C s
234 -8.779852 10 C px 136 -7.674479 6 C s
137 7.513068 6 C px 140 -6.914069 6 C s
44 6.871393 2 C px 10 6.662917 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674189D-01
MO Center= -1.2D+00, 5.1D-01, 9.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.928664 2 C pz 71 -1.515416 3 C pz
86 1.303392 3 C dyz 100 1.096943 4 N pz
236 -0.824407 10 C pz 13 -0.808342 1 C pz
197 0.579917 8 N pz 303 -0.571936 14 H s
293 0.568767 13 H s 17 0.537509 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926197D-01
MO Center= -8.5D-02, 2.4D-01, 1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.000337 8 N pz 71 1.313014 3 C pz
154 1.308103 6 C dyz 100 -1.101166 4 N pz
13 0.934649 1 C pz 68 0.921034 3 C s
28 -0.898763 1 C dyz 249 -0.897520 10 C dxz
321 -0.798097 15 H pz 303 0.749228 14 H s
Vector 134 Occ=0.000000D+00 E= 9.989722D-01
MO Center= -5.9D-01, 7.0D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.914536 3 C s 97 -10.890392 4 N s
40 -9.389502 2 C px 39 -6.612188 2 C s
234 5.646702 10 C px 41 -5.200568 2 C py
43 5.028934 2 C s 70 -4.947812 3 C py
14 -4.175642 1 C s 169 -4.039073 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019280D+00
MO Center= -6.4D-01, 4.0D-01, 4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.296101 10 C s 10 -8.170185 1 C s
97 -6.835181 4 N s 40 -6.647709 2 C px
136 6.561158 6 C s 69 6.324666 3 C px
41 6.227564 2 C py 68 5.665350 3 C s
235 4.291913 10 C py 102 3.331458 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046957D+00
MO Center= -7.6D-01, 8.1D-02, 7.3D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.651461 2 C px 10 3.452087 1 C s
233 -3.037431 10 C s 194 2.409925 8 N s
68 -2.306819 3 C s 235 -1.989454 10 C py
39 1.636827 2 C s 251 1.596814 10 C dyz
42 -1.514889 2 C pz 70 1.515356 3 C py
Vector 137 Occ=0.000000D+00 E= 1.048696D+00
MO Center= -1.1D+00, -1.0D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.546529 2 C px 10 8.911243 1 C s
233 -7.726873 10 C s 194 6.277625 8 N s
68 -5.745438 3 C s 235 -4.820442 10 C py
39 4.031021 2 C s 70 4.043399 3 C py
43 -3.583981 2 C s 169 3.419922 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066561D+00
MO Center= 2.7D-01, -2.2D-01, -1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.772023 1 C pz 100 -1.449868 4 N pz
42 -1.199446 2 C pz 197 -1.104113 8 N pz
168 1.016537 7 O pz 265 0.972017 11 O pz
71 0.858187 3 C pz 172 -0.845198 7 O pz
139 0.838753 6 C pz 152 -0.826895 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094558D+00
MO Center= 4.0D-01, 3.7D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.545629 3 C s 40 -6.465997 2 C px
266 6.023027 11 O s 10 -5.763758 1 C s
70 -5.654874 3 C py 39 -5.481157 2 C s
169 -5.223097 7 O s 238 5.083072 10 C px
140 -4.856560 6 C s 235 4.839572 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105530D+00
MO Center= 3.6D-01, -6.2D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.282020 6 C s 39 -5.978221 2 C s
235 4.219551 10 C py 266 3.432921 11 O s
169 -3.005735 7 O s 141 2.627003 6 C px
196 -2.370747 8 N py 140 -2.333925 6 C s
239 2.225448 10 C py 41 2.177357 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109876D+00
MO Center= -8.6D-01, 1.5D-01, 3.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.290260 1 C pz 293 -1.512368 13 H s
303 1.488389 14 H s 100 1.401632 4 N pz
28 -1.327127 1 C dyz 17 -1.068206 1 C pz
265 0.899716 11 O pz 240 0.868037 10 C pz
152 0.841570 6 C dxz 86 -0.803075 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116822D+00
MO Center= 6.3D-01, 2.5D-01, -4.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.550542 10 C s 39 -8.076072 2 C s
235 4.398305 10 C py 40 -4.240588 2 C px
41 3.997135 2 C py 43 -3.729161 2 C s
262 -3.301146 11 O s 10 -3.248057 1 C s
165 2.811170 7 O s 198 -2.659592 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123534D+00
MO Center= -2.1D-02, 6.3D-01, 5.9D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.166100 1 C pz 168 -1.099296 7 O pz
84 1.058657 3 C dxz 100 -1.036148 4 N pz
26 1.013539 1 C dxz 86 -0.928831 3 C dyz
42 -0.847490 2 C pz 46 0.787748 2 C pz
304 0.774618 14 H s 294 -0.751011 13 H s
Vector 144 Occ=0.000000D+00 E= 1.135516D+00
MO Center= -4.1D-02, -2.1D-01, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.487956 3 C s 43 6.437888 2 C s
41 -5.819627 2 C py 233 -5.633533 10 C s
39 -5.276094 2 C s 235 -5.182350 10 C py
70 -4.757828 3 C py 136 4.499781 6 C s
14 -4.139756 1 C s 99 4.020424 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140513D+00
MO Center= -1.9D-01, -1.0D+00, 1.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.352929 10 C s 136 9.180112 6 C s
194 -8.368933 8 N s 97 -8.085627 4 N s
266 -5.175419 11 O s 39 -4.844715 2 C s
137 -4.490205 6 C px 196 -3.659667 8 N py
41 3.499693 2 C py 43 3.489165 2 C s
Vector 146 Occ=0.000000D+00 E= 1.172355D+00
MO Center= 1.1D+00, 7.8D-02, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.433133 7 O pz 240 -1.333803 10 C pz
197 1.301371 8 N pz 139 -1.196854 6 C pz
46 1.163400 2 C pz 13 0.988503 1 C pz
172 -0.977091 7 O pz 100 0.956694 4 N pz
143 0.924715 6 C pz 249 -0.781989 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180104D+00
MO Center= 1.1D+00, 3.8D-02, -9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.195971 2 C s 43 5.484806 2 C s
41 5.084907 2 C py 233 -4.399629 10 C s
194 4.329354 8 N s 69 4.224684 3 C px
73 3.658125 3 C px 169 -3.612474 7 O s
142 -3.462608 6 C py 102 3.344471 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189942D+00
MO Center= -6.3D-01, 3.1D-01, 8.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.071655 1 C s 43 -19.395845 2 C s
136 -9.734220 6 C s 237 8.880505 10 C s
39 8.772939 2 C s 44 8.125995 2 C px
10 7.744195 1 C s 97 7.577235 4 N s
165 6.999298 7 O s 233 -6.761644 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190409D+00
MO Center= -1.0D+00, -1.1D+00, 4.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.840884 1 C s 43 -3.829928 2 C s
13 2.492063 1 C pz 237 1.778924 10 C s
44 1.681995 2 C px 136 -1.633380 6 C s
42 -1.622907 2 C pz 265 -1.570223 11 O pz
97 1.557842 4 N s 240 -1.480276 10 C pz
Vector 150 Occ=0.000000D+00 E= 1.216427D+00
MO Center= -1.9D-01, 3.2D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.504325 2 C s 14 20.898281 1 C s
136 11.186587 6 C s 237 10.458814 10 C s
44 9.493678 2 C px 97 -8.291078 4 N s
194 -7.200962 8 N s 233 6.769269 10 C s
10 5.915719 1 C s 262 -5.369404 11 O s
Vector 151 Occ=0.000000D+00 E= 1.230050D+00
MO Center= -1.1D+00, -3.5D-01, 7.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.451353 2 C s 233 14.391202 10 C s
14 -12.432195 1 C s 10 -9.052303 1 C s
44 -7.062077 2 C px 41 6.960715 2 C py
235 6.974227 10 C py 237 -6.556628 10 C s
40 -5.460787 2 C px 238 5.029919 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234047D+00
MO Center= -9.4D-01, 1.5D-01, 1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.953370 2 C s 39 3.732165 2 C s
14 -3.254861 1 C s 233 -3.054953 10 C s
136 -2.204567 6 C s 44 -1.755567 2 C px
237 -1.690476 10 C s 57 1.614683 2 C dyz
97 1.581833 4 N s 68 -1.560407 3 C s
Vector 153 Occ=0.000000D+00 E= 1.239079D+00
MO Center= -4.0D-01, 8.1D-02, 7.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.075217 2 C s 39 19.393521 2 C s
14 -17.204033 1 C s 233 -15.617203 10 C s
136 -13.046733 6 C s 97 9.509825 4 N s
44 -8.925053 2 C px 237 -8.899514 10 C s
68 -6.887646 3 C s 70 6.636195 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256062D+00
MO Center= -7.0D-01, 2.0D-01, 4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.142408 10 C s 39 9.819128 2 C s
43 -7.116718 2 C s 68 -6.008854 3 C s
14 5.905340 1 C s 41 -5.215574 2 C py
235 -4.478510 10 C py 44 3.945418 2 C px
64 3.451324 3 C s 97 -3.330119 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276091D+00
MO Center= -6.7D-01, 7.1D-01, 6.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.553507 3 C s 39 -12.585461 2 C s
70 -10.663343 3 C py 194 -10.353240 8 N s
40 -9.924986 2 C px 41 -9.615815 2 C py
101 -9.164504 4 N s 97 -8.986939 4 N s
234 6.340426 10 C px 98 6.108658 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281396D+00
MO Center= -6.3D-01, -1.3D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.877627 2 C s 43 6.604928 2 C s
136 -6.555365 6 C s 262 -6.225311 11 O s
97 -6.031985 4 N s 233 6.035571 10 C s
69 5.910227 3 C px 98 5.898068 4 N px
140 -5.739490 6 C s 238 5.652211 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303062D+00
MO Center= -1.0D+00, -5.1D-02, 7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.168962 1 C pz 55 1.618305 2 C dxz
57 -1.306729 2 C dyz 304 1.155470 14 H s
294 -1.058568 13 H s 210 0.815479 8 N dxz
251 -0.816465 10 C dyz 86 0.733724 3 C dyz
28 0.713496 1 C dyz 291 -0.710228 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313675D+00
MO Center= -7.2D-01, -2.2D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.866761 2 C s 136 -10.311647 6 C s
233 9.411924 10 C s 194 7.320133 8 N s
68 -5.518456 3 C s 196 5.092203 8 N py
235 -4.930886 10 C py 262 -4.505781 11 O s
43 4.048245 2 C s 70 3.779103 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340917D+00
MO Center= -5.7D-01, 3.9D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.548978 10 C s 43 10.961457 2 C s
68 -8.363455 3 C s 41 7.346022 2 C py
136 -5.917025 6 C s 165 5.450254 7 O s
14 -5.223992 1 C s 103 -4.670088 4 N py
44 -4.342441 2 C px 69 4.321883 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351929D+00
MO Center= 1.1D-01, 1.4D-01, -7.9D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.129213 2 C s 138 -5.512243 6 C py
69 4.875118 3 C px 41 4.741108 2 C py
99 -4.695817 4 N py 137 4.379515 6 C px
199 -4.350414 8 N px 98 4.213780 4 N px
233 -4.149711 10 C s 10 -3.824938 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373338D+00
MO Center= -2.6D-01, -4.7D-02, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.290923 1 C dyz 136 1.293309 6 C s
26 -1.235750 1 C dxz 212 -1.235394 8 N dyz
43 -1.164197 2 C s 262 1.048631 11 O s
46 -1.028471 2 C pz 17 0.951544 1 C pz
235 0.956057 10 C py 210 -0.871045 8 N dxz
Vector 162 Occ=0.000000D+00 E= 1.379988D+00
MO Center= -2.9D-01, 5.7D-01, 2.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.666725 6 C s 43 -9.106183 2 C s
262 7.800977 11 O s 233 6.782802 10 C s
235 6.645633 10 C py 68 -5.074394 3 C s
14 4.900585 1 C s 165 -4.542420 7 O s
40 -4.159072 2 C px 39 3.941670 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397358D+00
MO Center= 4.2D-01, 9.6D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.279525 3 C s 233 -9.077023 10 C s
119 -6.147072 5 H s 102 5.557468 4 N px
195 -5.375643 8 N px 234 -4.093961 10 C px
199 -3.727789 8 N px 64 -3.344431 3 C s
98 3.360101 4 N px 103 3.351370 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412571D+00
MO Center= -2.9D-01, -3.4D-01, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.732191 6 C s 39 7.446597 2 C s
68 -7.463469 3 C s 43 -6.109807 2 C s
137 -5.429398 6 C px 262 -5.158043 11 O s
235 -4.866421 10 C py 216 -4.683998 9 H s
165 3.998945 7 O s 69 -3.968165 3 C px
Vector 165 Occ=0.000000D+00 E= 1.425944D+00
MO Center= -1.9D+00, -7.9D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.596383 1 C dyz 13 2.576603 1 C pz
293 -2.558164 13 H s 303 2.569942 14 H s
9 1.743947 1 C pz 304 1.745644 14 H s
294 -1.674574 13 H s 301 1.447688 13 H pz
311 1.400201 14 H pz 305 -1.047576 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446721D+00
MO Center= -5.5D-01, -5.7D-03, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.227403 2 C s 233 4.622461 10 C s
216 -4.591921 9 H s 14 -4.147058 1 C s
45 -3.802171 2 C py 198 3.679042 8 N s
195 3.485601 8 N px 68 3.467948 3 C s
136 -3.362663 6 C s 39 -3.253121 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455048D+00
MO Center= -2.9D-01, 2.4D-01, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.106690 2 C px 136 11.358476 6 C s
39 9.227424 2 C s 97 8.975989 4 N s
68 -7.545677 3 C s 235 -7.456378 10 C py
70 7.274836 3 C py 194 6.364918 8 N s
266 -6.095994 11 O s 233 5.944539 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468617D+00
MO Center= -7.4D-01, 8.3D-03, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.937095 3 C s 136 8.920490 6 C s
101 -8.026128 4 N s 39 -6.582537 2 C s
10 5.522703 1 C s 97 -5.197677 4 N s
233 4.931393 10 C s 195 -3.877998 8 N px
41 -3.823533 2 C py 64 -3.689459 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480687D+00
MO Center= -2.6D-01, 3.1D-01, 2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.997700 2 C dyz 26 1.879581 1 C dxz
28 -1.842861 1 C dyz 84 1.662898 3 C dxz
86 1.445333 3 C dyz 55 1.387463 2 C dxz
113 1.217046 4 N dxz 212 -0.820954 8 N dyz
14 0.762175 1 C s 10 0.751838 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486383D+00
MO Center= -7.2D-01, 8.6D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.045865 1 C s 43 -7.843097 2 C s
10 7.374128 1 C s 39 6.342928 2 C s
136 -6.365344 6 C s 74 6.055351 3 C py
103 -5.766430 4 N py 68 -5.395239 3 C s
70 5.113061 3 C py 119 4.925705 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492469D+00
MO Center= -1.6D-01, 1.7D-02, 1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.166415 1 C dyz 293 1.999559 13 H s
303 -1.983720 14 H s 13 -1.569636 1 C pz
26 1.434280 1 C dxz 210 -1.278212 8 N dxz
57 -1.170764 2 C dyz 251 -1.088816 10 C dyz
295 -1.034838 13 H s 305 1.023586 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510943D+00
MO Center= -1.2D+00, 2.2D-01, 6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.713849 2 C s 233 -14.088450 10 C s
68 -13.985479 3 C s 10 -12.825042 1 C s
195 -5.811440 8 N px 40 5.219645 2 C px
198 4.844373 8 N s 6 4.417565 1 C s
29 4.157502 1 C dzz 70 4.043604 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519758D+00
MO Center= 2.0D-01, 3.1D-01, 2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.248701 1 C dxz 303 -1.540490 14 H s
293 1.459473 13 H s 212 -1.363412 8 N dyz
84 -1.319463 3 C dxz 115 1.311609 4 N dyz
13 -1.217974 1 C pz 152 -1.193477 6 C dxz
136 1.033358 6 C s 294 1.035776 13 H s
Vector 174 Occ=0.000000D+00 E= 1.522950D+00
MO Center= 1.2D-01, -3.5D-01, -8.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.786049 2 C s 198 -11.636028 8 N s
68 -11.516458 3 C s 97 8.769509 4 N s
101 7.681245 4 N s 194 -7.162565 8 N s
40 6.433721 2 C px 138 -5.925096 6 C py
70 5.374574 3 C py 14 4.934526 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533546D+00
MO Center= 6.3D-01, 3.6D-01, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.762704 6 C s 137 -12.226529 6 C px
165 11.099051 7 O s 97 -9.861292 4 N s
101 -8.492074 4 N s 194 -8.337706 8 N s
68 7.541438 3 C s 195 6.671347 8 N px
99 6.472547 4 N py 132 -5.792802 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565649D+00
MO Center= -1.7D-01, 4.1D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.408546 4 N px 41 8.217337 2 C py
233 8.067030 10 C s 69 7.876862 3 C px
235 6.023704 10 C py 138 -5.470366 6 C py
14 -4.707642 1 C s 140 4.343393 6 C s
40 -3.921777 2 C px 99 -3.833899 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591696D+00
MO Center= -1.1D+00, 6.5D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.253485 8 N s 98 -6.092514 4 N px
234 -6.004743 10 C px 41 5.418990 2 C py
140 -4.444784 6 C s 40 4.413004 2 C px
195 -4.137512 8 N px 165 -4.002646 7 O s
64 -3.827869 3 C s 262 -3.809930 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619091D+00
MO Center= -8.3D-01, 3.2D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.269336 10 C s 10 -4.046731 1 C s
40 -4.049989 2 C px 14 3.835798 1 C s
235 3.844681 10 C py 39 -3.661630 2 C s
68 3.217695 3 C s 262 3.145294 11 O s
27 2.466250 1 C dyy 6 2.442754 1 C s
Vector 179 Occ=0.000000D+00 E= 1.619733D+00
MO Center= -7.3D-01, 3.3D-01, -2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.122715 10 C s 39 -4.850591 2 C s
40 -4.346869 2 C px 235 4.354579 10 C py
68 3.868740 3 C s 10 -3.679201 1 C s
262 3.601124 11 O s 14 3.446026 1 C s
229 -2.241052 10 C s 119 2.184875 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637557D+00
MO Center= -1.1D+00, -2.6D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.884205 2 C s 233 -16.720531 10 C s
68 -15.933836 3 C s 235 -13.190141 10 C py
40 12.835435 2 C px 262 -11.805596 11 O s
194 10.850724 8 N s 198 8.147039 8 N s
234 -7.463529 10 C px 196 6.647203 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675886D+00
MO Center= -2.8D-01, 3.3D-01, 2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.373968 1 C s 43 -12.425652 2 C s
237 7.528216 10 C s 99 6.515419 4 N py
140 -6.072784 6 C s 137 -5.924935 6 C px
44 4.841662 2 C px 196 -4.068560 8 N py
136 4.041084 6 C s 6 3.725752 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739097D+00
MO Center= 1.1D+00, 3.6D-01, -7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.352035 6 C s 194 -7.236267 8 N s
137 -6.790375 6 C px 97 -6.501971 4 N s
68 6.083227 3 C s 99 5.579923 4 N py
140 4.947884 6 C s 196 -4.572960 8 N py
198 -4.213423 8 N s 14 -4.119018 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775526D+00
MO Center= 5.2D-01, -7.5D-01, -4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.345094 10 C dxz 154 1.298481 6 C dyz
278 1.176658 11 O dxz 183 -1.111215 7 O dyz
57 1.084207 2 C dyz 251 0.858234 10 C dyz
197 0.842826 8 N pz 115 0.703400 4 N dyz
55 -0.605229 2 C dxz 100 -0.593832 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.782237D+00
MO Center= -3.9D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.371376 1 C s 233 -5.629193 10 C s
39 -4.991308 2 C s 195 -4.746754 8 N px
137 4.473600 6 C px 41 -4.121066 2 C py
196 3.650994 8 N py 136 -3.585310 6 C s
215 3.584788 9 H s 194 3.337362 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786575D+00
MO Center= 2.3D-01, -1.1D-01, -1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.577570 2 C s 233 -7.944507 10 C s
196 6.533770 8 N py 235 -5.820246 10 C py
98 4.874844 4 N px 64 4.248710 3 C s
215 4.255549 9 H s 85 3.695241 3 C dyy
216 3.645886 9 H s 10 -3.504943 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835124D+00
MO Center= 3.4D-01, -1.3D-01, -2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.672673 10 C px 41 -5.904251 2 C py
195 5.895091 8 N px 138 5.784439 6 C py
14 -5.649338 1 C s 43 5.648813 2 C s
196 4.737322 8 N py 233 -3.996566 10 C s
235 -3.897225 10 C py 69 -3.793623 3 C px
Vector 187 Occ=0.000000D+00 E= 1.850764D+00
MO Center= 3.9D-01, -3.4D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.282822 8 N s 97 -5.622263 4 N s
43 -4.069083 2 C s 14 3.440717 1 C s
233 -3.041917 10 C s 41 -2.488342 2 C py
216 -2.373861 9 H s 200 -2.209990 8 N py
190 -2.099940 8 N s 213 -2.061922 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928021D+00
MO Center= -6.8D-01, 7.1D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.738469 1 C s 194 6.721650 8 N s
97 -4.868651 4 N s 41 4.731820 2 C py
14 4.549037 1 C s 56 3.868425 2 C dyy
82 -3.742412 3 C dxx 69 3.608112 3 C px
43 -3.300148 2 C s 6 -3.115120 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985445D+00
MO Center= 7.8D-01, -2.5D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.151937 6 C dyz 249 1.923753 10 C dxz
57 -1.741465 2 C dyz 210 1.683670 8 N dxz
113 -1.412380 4 N dxz 84 -1.330129 3 C dxz
183 -1.088776 7 O dyz 212 0.882193 8 N dyz
86 -0.703396 3 C dyz 278 -0.705821 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.010996D+00
MO Center= 8.0D-01, 6.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.133447 4 N s 194 9.619749 8 N s
68 -7.758771 3 C s 233 -7.208080 10 C s
39 7.161618 2 C s 136 -5.394137 6 C s
14 4.842720 1 C s 137 4.695391 6 C px
101 -4.235020 4 N s 93 -3.991119 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039002D+00
MO Center= 3.1D-01, 4.1D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.189759 8 N s 14 9.494729 1 C s
43 -8.874468 2 C s 97 -6.324352 4 N s
198 -4.881402 8 N s 237 4.580607 10 C s
85 3.290402 3 C dyy 44 3.264278 2 C px
41 -3.055969 2 C py 138 2.858405 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069362D+00
MO Center= 8.5D-02, -6.5D-02, -9.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.341772 8 N s 97 16.611469 4 N s
68 -14.085388 3 C s 136 -10.137654 6 C s
40 10.013903 2 C px 39 9.957527 2 C s
137 7.482243 6 C px 233 -6.753245 10 C s
70 6.501250 3 C py 235 -6.141964 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086809D+00
MO Center= 1.7D+00, -5.2D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.408129 6 C dxz 181 1.956727 7 O dxz
168 -1.182918 7 O pz 251 1.017641 10 C dyz
115 -0.804141 4 N dyz 194 -0.800013 8 N s
280 0.718107 11 O dyz 278 0.552592 11 O dxz
265 0.519347 11 O pz 55 -0.513012 2 C dxz
Vector 194 Occ=0.000000D+00 E= 2.125717D+00
MO Center= -2.4D-01, -1.1D+00, 6.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.603762 10 C dyz 280 1.778769 11 O dyz
55 -1.566975 2 C dxz 152 -1.376470 6 C dxz
26 -1.353679 1 C dxz 265 1.236637 11 O pz
212 -1.132378 8 N dyz 249 1.095152 10 C dxz
278 0.885781 11 O dxz 181 -0.874501 7 O dxz
Vector 195 Occ=0.000000D+00 E= 2.133402D+00
MO Center= 1.8D-01, 8.6D-01, 6.9D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.079781 4 N s 198 -6.666222 8 N s
97 -6.102405 4 N s 68 -6.011684 3 C s
233 6.013512 10 C s 83 -5.420733 3 C dxy
313 -4.597385 15 H s 118 3.726603 5 H s
112 -3.688388 4 N dxy 85 3.277593 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285760D+00
MO Center= 9.3D-01, 1.2D-01, -6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.722834 2 C s 118 5.430784 5 H s
136 -5.380401 6 C s 215 5.285564 9 H s
137 4.272881 6 C px 14 -4.115258 1 C s
194 4.076687 8 N s 211 -3.991172 8 N dyy
101 3.948595 4 N s 150 3.817461 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328096D+00
MO Center= -4.6D-02, -5.6D-01, -2.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.371140 9 H s 248 5.998928 10 C dxy
209 4.184692 8 N dxy 137 4.085154 6 C px
53 -3.693981 2 C dxx 165 -3.640733 7 O s
195 -3.571536 8 N px 56 3.208238 2 C dyy
198 2.764799 8 N s 196 2.632670 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355182D+00
MO Center= 6.2D-01, -1.1D-02, -4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.768388 8 N s 233 -5.111850 10 C s
118 -4.755305 5 H s 190 -4.402822 8 N s
208 -3.876005 8 N dxx 313 3.700476 15 H s
211 -3.561698 8 N dyy 40 3.221222 2 C px
83 3.094056 3 C dxy 215 3.038192 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408087D+00
MO Center= 4.8D-01, 3.7D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.041675 3 C s 118 3.840427 5 H s
111 -3.672310 4 N dxx 85 3.512536 3 C dyy
68 -3.370709 3 C s 39 3.118672 2 C s
93 -2.927033 4 N s 153 2.929008 6 C dyy
114 -2.860920 4 N dyy 53 -2.773977 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552262D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.330517 13 H s 303 -2.314504 14 H s
13 -1.488844 1 C pz 17 1.206022 1 C pz
292 -0.940617 13 H s 302 0.935707 14 H s
295 -0.914940 13 H s 305 0.919284 14 H s
9 -0.695539 1 C pz 67 0.613332 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.597986D+00
MO Center= 5.2D-01, -5.7D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.946433 2 C s 165 5.737089 7 O s
43 -4.931899 2 C s 14 4.647714 1 C s
262 -3.844847 11 O s 68 -3.281007 3 C s
250 3.140510 10 C dyy 166 -2.994480 7 O px
194 2.961097 8 N s 151 2.921166 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614921D+00
MO Center= 3.0D-01, -7.7D-01, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.409675 11 O s 264 3.743613 11 O py
235 3.577676 10 C py 151 -3.155840 6 C dxy
43 -2.581037 2 C s 248 -2.523185 10 C dxy
247 -2.459697 10 C dxx 229 -2.405907 10 C s
101 2.256121 4 N s 233 -2.199095 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638568D+00
MO Center= 6.9D-01, -4.5D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.322491 11 O s 165 -6.274964 7 O s
235 6.050828 10 C py 194 -4.154845 8 N s
137 3.890759 6 C px 40 -3.509991 2 C px
264 3.364044 11 O py 39 -3.341211 2 C s
43 -3.250173 2 C s 151 2.994409 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715468D+00
MO Center= 1.2D+00, -3.9D-01, -8.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.647242 7 O s 14 -7.666562 1 C s
43 6.149929 2 C s 262 5.058605 11 O s
166 -4.639014 7 O px 132 -4.543854 6 C s
137 -4.535139 6 C px 194 -4.151851 8 N s
237 -3.587239 10 C s 44 -3.539473 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733103D+00
MO Center= -2.4D-01, 1.0D-01, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.222030 2 C pz 38 1.028059 2 C pz
26 -0.910024 1 C dxz 135 0.874020 6 C pz
232 0.813571 10 C pz 293 -0.804793 13 H s
303 0.800412 14 H s 34 -0.794924 2 C pz
240 -0.689897 10 C pz 131 -0.662680 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778891D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.602767 11 O s 194 4.454154 8 N s
283 -4.303521 12 H s 39 -3.657510 2 C s
165 -3.451253 7 O s 97 3.323837 4 N s
12 2.818342 1 C py 137 2.797432 6 C px
233 -2.729266 10 C s 238 2.664213 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832469D+00
MO Center= 1.9D-01, 7.3D-01, -1.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283511 6 C pz 293 -1.233195 13 H s
303 1.193089 14 H s 67 1.170757 3 C pz
13 0.937717 1 C pz 131 0.843607 6 C pz
63 -0.827208 3 C pz 139 0.604334 6 C pz
181 -0.565783 7 O dxz 113 0.524407 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909668D+00
MO Center= -5.1D-01, -5.5D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593645 10 C pz 303 -1.320606 14 H s
293 1.274668 13 H s 13 -1.158868 1 C pz
228 -1.036725 10 C pz 236 -0.821265 10 C pz
135 -0.787607 6 C pz 42 0.683373 2 C pz
57 0.622282 2 C dyz 280 -0.592243 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948038D+00
MO Center= -4.3D-01, 5.2D-01, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.442431 2 C pz 86 0.954471 3 C dyz
34 -0.936715 2 C pz 67 -0.886037 3 C pz
135 -0.823613 6 C pz 63 0.591056 3 C pz
139 0.578395 6 C pz 251 -0.575735 10 C dyz
42 -0.528788 2 C pz 131 0.527454 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965491D+00
MO Center= -7.5D-01, 6.1D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.531843 1 C s 43 -4.559570 2 C s
313 -3.810821 15 H s 140 -3.549971 6 C s
97 3.131038 4 N s 70 2.876163 3 C py
165 -2.865974 7 O s 198 -2.877202 8 N s
266 2.844925 11 O s 136 -2.794663 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032845D+00
MO Center= 3.1D-01, 5.0D-02, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.902158 8 N s 215 3.736303 9 H s
118 -3.526701 5 H s 196 3.114042 8 N py
68 -2.895331 3 C s 99 2.458412 4 N py
266 -2.453214 11 O s 97 2.330687 4 N s
101 -2.315003 4 N s 283 -2.234223 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074456D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.174626 2 C s 68 -8.900570 3 C s
70 5.398878 3 C py 40 5.179164 2 C px
101 4.750883 4 N s 262 -4.659058 11 O s
97 4.624748 4 N s 99 -4.401962 4 N py
14 -4.332618 1 C s 233 -4.187418 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108638D+00
MO Center= -6.6D-01, -2.6D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.339380 12 H s 198 3.031490 8 N s
215 2.993726 9 H s 196 2.945982 8 N py
6 -2.863536 1 C s 10 -2.790439 1 C s
165 2.739011 7 O s 303 2.518263 14 H s
293 2.439233 13 H s 68 2.176120 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131290D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.606111 13 H s 303 -1.341047 14 H s
13 -1.012334 1 C pz 28 1.005860 1 C dyz
80 0.740158 3 C dyz 22 -0.723641 1 C dyz
243 -0.726518 10 C dxz 9 -0.573504 1 C pz
51 -0.553479 2 C dyz 38 0.470840 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170972D+00
MO Center= -1.3D+00, 3.9D-01, 8.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.425207 1 C dxz 303 -1.382299 14 H s
293 1.299337 13 H s 13 -1.054391 1 C pz
20 -0.893138 1 C dxz 28 0.862809 1 C dyz
80 -0.838468 3 C dyz 9 -0.695608 1 C pz
17 0.614316 1 C pz 49 0.591225 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194459D+00
MO Center= 2.8D-01, 1.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.692790 7 O s 68 4.986107 3 C s
97 -4.017087 4 N s 233 3.836136 10 C s
101 -2.898584 4 N s 40 -2.685736 2 C px
64 -2.687733 3 C s 14 2.559890 1 C s
99 2.534809 4 N py 82 -2.402189 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199067D+00
MO Center= -1.4D+00, 2.9D-01, 9.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.724270 1 C s 68 2.566883 3 C s
64 -2.380230 3 C s 10 1.992294 1 C s
85 -1.929168 3 C dyy 43 -1.890032 2 C s
233 1.860035 10 C s 165 -1.844828 7 O s
262 1.823378 11 O s 6 -1.708332 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229764D+00
MO Center= -3.3D-01, 2.7D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.009953 6 C dyz 78 -0.844890 3 C dxz
28 0.724607 1 C dyz 26 0.674778 1 C dxz
245 -0.658949 10 C dyz 20 -0.623272 1 C dxz
146 0.564324 6 C dxz 57 -0.550568 2 C dyz
154 -0.514918 6 C dyz 293 0.490905 13 H s
Vector 219 Occ=0.000000D+00 E= 3.237794D+00
MO Center= 1.1D+00, 2.9D-01, -6.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.930914 7 O s 43 4.714618 2 C s
137 -3.995887 6 C px 68 -3.530803 3 C s
194 -3.295015 8 N s 39 2.773220 2 C s
140 -2.617796 6 C s 238 2.554397 10 C px
179 -2.301039 7 O dxx 182 -2.187569 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254820D+00
MO Center= -8.3D-01, -1.7D-01, 5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.110859 11 O s 43 -3.665050 2 C s
14 3.350090 1 C s 68 2.829198 3 C s
136 2.630576 6 C s 194 -2.499559 8 N s
235 2.509601 10 C py 196 -2.281544 8 N py
266 -2.098249 11 O s 41 -2.029855 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290470D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.472562 6 C dyz 154 -1.256632 6 C dyz
51 -0.601257 2 C dyz 146 -0.595684 6 C dxz
78 0.503246 3 C dxz 84 -0.493859 3 C dxz
245 0.407611 10 C dyz 100 0.399241 4 N pz
96 0.381305 4 N pz 57 0.378404 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311791D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.946501 11 O s 68 -4.133944 3 C s
43 3.881984 2 C s 14 -3.362353 1 C s
101 3.022127 4 N s 40 2.495606 2 C px
233 -2.418223 10 C s 10 2.162272 1 C s
266 -2.015307 11 O s 70 1.845916 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324833D+00
MO Center= -4.5D-01, 7.8D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.489733 2 C s 313 -3.520631 15 H s
136 -3.376949 6 C s 97 3.282347 4 N s
85 2.548827 3 C dyy 233 -2.517056 10 C s
53 -2.481285 2 C dxx 10 -2.197934 1 C s
165 2.188886 7 O s 35 -2.161526 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340857D+00
MO Center= -1.4D+00, -3.0D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.679102 11 O s 40 -7.022048 2 C px
39 -5.534204 2 C s 235 5.426751 10 C py
10 -5.307736 1 C s 165 -3.949090 7 O s
14 -2.780729 1 C s 293 2.449912 13 H s
303 2.371250 14 H s 194 -2.269655 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364160D+00
MO Center= 6.6D-01, 4.7D-01, -3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.537733 6 C dxz 152 -1.036975 6 C dxz
78 0.869695 3 C dxz 262 -0.549439 11 O s
9 -0.437786 1 C pz 49 0.438457 2 C dxz
303 -0.426696 14 H s 84 -0.424096 3 C dxz
57 0.417393 2 C dyz 243 0.413462 10 C dxz
Vector 226 Occ=0.000000D+00 E= 3.375363D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.606700 10 C dyz 251 -1.057611 10 C dyz
84 0.774383 3 C dxz 78 -0.737784 3 C dxz
26 0.482948 1 C dxz 28 -0.403213 1 C dyz
46 -0.373605 2 C pz 146 0.372455 6 C dxz
80 0.370133 3 C dyz 20 -0.347154 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404043D+00
MO Center= -3.7D-01, -2.6D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.668665 10 C dxz 243 1.563413 10 C dxz
80 0.912134 3 C dyz 42 -0.848414 2 C pz
154 0.646934 6 C dyz 86 -0.558616 3 C dyz
197 0.561303 8 N pz 233 0.516561 10 C s
46 0.469948 2 C pz 55 0.466677 2 C dxz
Vector 228 Occ=0.000000D+00 E= 3.430556D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.664881 4 N px 39 3.763648 2 C s
69 3.538123 3 C px 97 -3.181844 4 N s
234 -2.389572 10 C px 138 -2.346945 6 C py
195 -2.284155 8 N px 313 -1.792599 15 H s
41 1.705800 2 C py 64 1.713751 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434240D+00
MO Center= 5.5D-02, -4.2D-01, -5.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.999692 10 C s 10 -6.239861 1 C s
40 -6.194502 2 C px 235 4.977729 10 C py
41 4.368481 2 C py 69 3.601022 3 C px
43 3.523584 2 C s 14 -3.332851 1 C s
39 -2.728111 2 C s 237 -2.598417 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474108D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.963373 3 C s 10 -7.708973 1 C s
40 -6.039739 2 C px 43 5.954495 2 C s
14 -4.979289 1 C s 41 -4.189240 2 C py
11 -3.860528 1 C px 70 -3.538077 3 C py
44 -3.248948 2 C px 237 -3.069956 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493719D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.644918 1 C dxz 9 -1.366342 1 C pz
42 -0.966921 2 C pz 22 0.930691 1 C dyz
20 -0.883795 1 C dxz 28 -0.698597 1 C dyz
251 0.638504 10 C dyz 5 0.593231 1 C pz
245 -0.585486 10 C dyz 303 -0.583993 14 H s
Vector 232 Occ=0.000000D+00 E= 3.558193D+00
MO Center= -2.8D-01, 7.1D-02, 6.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.050154 2 C px 97 3.931494 4 N s
39 3.543227 2 C s 43 3.362726 2 C s
70 3.000099 3 C py 10 2.918880 1 C s
198 -2.847517 8 N s 138 -2.557856 6 C py
262 -2.354645 11 O s 151 2.294541 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559751D+00
MO Center= -1.7D+00, 3.3D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.664510 13 H s 13 -2.304043 1 C pz
9 -2.241490 1 C pz 28 2.187052 1 C dyz
303 -1.944249 14 H s 43 -1.405065 2 C s
39 -1.389385 2 C s 55 -1.310433 2 C dxz
97 -1.204446 4 N s 40 -1.146196 2 C px
Vector 234 Occ=0.000000D+00 E= 3.564458D+00
MO Center= 8.5D-02, 6.8D-01, 5.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.418147 6 C s 233 3.377512 10 C s
68 2.680304 3 C s 138 2.263658 6 C py
101 -2.015124 4 N s 151 -1.944417 6 C dxy
99 1.863489 4 N py 194 1.739629 8 N s
10 -1.692976 1 C s 165 -1.662416 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593255D+00
MO Center= -1.4D-01, 5.8D-02, 9.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.708805 10 C s 235 6.759120 10 C py
41 6.388664 2 C py 262 5.233059 11 O s
40 -4.737296 2 C px 10 -3.659278 1 C s
43 -3.562689 2 C s 136 3.576799 6 C s
196 -3.501404 8 N py 165 -3.296586 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615008D+00
MO Center= -1.2D+00, 2.2D-01, 7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.298991 14 H s 293 -2.036649 13 H s
9 2.004370 1 C pz 28 -1.576554 1 C dyz
55 -1.489189 2 C dxz 26 -1.474017 1 C dxz
49 1.366114 2 C dxz 13 1.302261 1 C pz
311 0.800070 14 H pz 5 -0.761427 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622154D+00
MO Center= -1.3D+00, 2.6D-02, 9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.790766 1 C s 43 -5.442770 2 C s
10 4.806923 1 C s 39 -3.749845 2 C s
194 3.677719 8 N s 11 2.810212 1 C px
40 2.818733 2 C px 262 -2.718758 11 O s
234 -2.685884 10 C px 237 2.605513 10 C s
Vector 238 Occ=0.000000D+00 E= 3.634945D+00
MO Center= 2.5D-01, 8.3D-01, -7.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.514885 2 C dyz 28 -1.185541 1 C dyz
51 -1.077673 2 C dyz 293 -0.701640 13 H s
123 -0.678462 5 H pz 96 -0.661897 4 N pz
84 0.655063 3 C dxz 13 0.570040 1 C pz
92 0.533600 4 N pz 249 -0.523178 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675617D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.856539 2 C s 68 -5.799677 3 C s
233 5.812746 10 C s 39 5.193821 2 C s
136 -4.202180 6 C s 14 -4.035607 1 C s
41 3.805339 2 C py 195 3.190398 8 N px
70 3.150479 3 C py 194 3.018410 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697633D+00
MO Center= -1.1D-01, -3.3D-02, 7.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.845184 2 C dyz 28 -1.288368 1 C dyz
51 -1.152452 2 C dyz 84 0.861795 3 C dxz
251 0.675282 10 C dyz 293 -0.652416 13 H s
86 0.636457 3 C dyz 303 0.638576 14 H s
249 -0.624632 10 C dxz 193 -0.615892 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710646D+00
MO Center= 2.6D-03, 2.3D-01, 4.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.911444 6 C s 97 -5.588725 4 N s
99 4.667684 4 N py 101 -3.720366 4 N s
137 -3.638728 6 C px 262 -3.434568 11 O s
68 3.062014 3 C s 313 3.019661 15 H s
64 -2.526908 3 C s 118 -2.505143 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753293D+00
MO Center= 2.2D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.692476 6 C s 196 -3.942042 8 N py
97 -3.893489 4 N s 198 -3.501968 8 N s
137 -3.036203 6 C px 215 -2.968774 9 H s
194 -2.646136 8 N s 248 2.585411 10 C dxy
283 -1.982636 12 H s 165 1.879131 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770706D+00
MO Center= -1.1D+00, 5.5D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.486199 2 C s 165 4.688647 7 O s
40 4.297603 2 C px 14 -3.868161 1 C s
39 3.720452 2 C s 194 -3.260469 8 N s
313 -3.179991 15 H s 137 -3.162247 6 C px
98 2.827935 4 N px 70 2.670934 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801476D+00
MO Center= -2.5D+00, 2.8D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.812361 2 C dxz 288 0.729021 12 H pz
307 0.554950 14 H py 26 0.548064 1 C dxz
297 -0.527088 13 H py 291 -0.509836 12 H pz
310 -0.475761 14 H py 300 0.460517 13 H py
249 -0.414042 10 C dxz 49 -0.410286 2 C dxz
Vector 245 Occ=0.000000D+00 E= 3.809997D+00
MO Center= -4.8D-01, 4.4D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.776397 2 C s 68 -6.620419 3 C s
233 -4.184935 10 C s 195 -3.435873 8 N px
40 2.843628 2 C px 235 -2.719831 10 C py
194 2.656652 8 N s 70 2.482920 3 C py
97 2.177427 4 N s 98 -2.172526 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811540D+00
MO Center= -4.1D-01, 2.7D-01, 3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.892883 2 C s 68 -2.238469 3 C s
55 -1.799951 2 C dxz 233 -1.306698 10 C s
195 -1.081550 8 N px 26 -1.000912 1 C dxz
194 0.990112 8 N s 40 0.960822 2 C px
49 0.900022 2 C dxz 70 0.882460 3 C py
Vector 247 Occ=0.000000D+00 E= 3.841607D+00
MO Center= -8.6D-01, 4.8D-03, 6.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.829926 10 C s 198 -3.848872 8 N s
54 -3.736059 2 C dxy 194 -3.489495 8 N s
234 3.471385 10 C px 41 -3.350627 2 C py
40 -3.202953 2 C px 64 3.148592 3 C s
39 -2.877253 2 C s 195 2.850054 8 N px
Vector 248 Occ=0.000000D+00 E= 3.907967D+00
MO Center= 2.1D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.913642 8 N s 97 7.379455 4 N s
40 7.118670 2 C px 233 -7.016775 10 C s
235 -6.735876 10 C py 39 6.408494 2 C s
262 -5.685874 11 O s 10 5.466561 1 C s
137 5.463786 6 C px 14 5.035630 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925712D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909000 15 H pz 321 -0.777597 15 H pz
80 -0.664809 3 C dyz 86 0.624932 3 C dyz
26 0.572618 1 C dxz 296 0.447946 13 H px
9 -0.444658 1 C pz 306 -0.426358 14 H px
20 -0.407899 1 C dxz 194 -0.398926 8 N s
Vector 250 Occ=0.000000D+00 E= 3.942367D+00
MO Center= -7.3D-01, 2.2D-01, 5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.671400 6 C s 68 3.478485 3 C s
101 -2.733954 4 N s 165 -2.588351 7 O s
82 -2.405762 3 C dxx 56 2.384417 2 C dyy
234 2.335526 10 C px 153 -2.141555 6 C dyy
43 2.059262 2 C s 53 -1.960361 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967653D+00
MO Center= -4.6D-01, 1.4D-01, 4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.436206 2 C s 233 -4.112335 10 C s
97 3.568987 4 N s 68 -3.525469 3 C s
198 3.328316 8 N s 136 -3.166189 6 C s
194 2.678489 8 N s 98 -2.312506 4 N px
140 -1.999961 6 C s 196 1.891710 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979270D+00
MO Center= -8.5D-01, 4.8D-01, 5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.630914 2 C dxz 96 0.629408 4 N pz
197 0.629719 8 N pz 86 0.621040 3 C dyz
318 0.598044 15 H pz 321 -0.581609 15 H pz
193 -0.526697 8 N pz 92 -0.474619 4 N pz
296 -0.466871 13 H px 100 -0.453842 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999834D+00
MO Center= -2.4D-01, 5.2D-01, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.908005 2 C dyz 86 0.843447 3 C dyz
100 0.792875 4 N pz 28 -0.708523 1 C dyz
193 0.698824 8 N pz 55 0.694797 2 C dxz
96 -0.684352 4 N pz 123 0.589149 5 H pz
9 0.549609 1 C pz 189 -0.531007 8 N pz
Vector 254 Occ=0.000000D+00 E= 4.007871D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.728556 2 C s 14 -2.325005 1 C s
136 1.847959 6 C s 40 1.660817 2 C px
11 1.573595 1 C px 233 -1.575115 10 C s
53 -1.475484 2 C dxx 7 1.327281 1 C px
198 -1.222011 8 N s 119 -1.195454 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026822D+00
MO Center= -2.5D-01, 7.4D-01, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.101611 10 C s 39 2.829018 2 C s
83 2.810827 3 C dxy 248 -2.701770 10 C dxy
53 2.654243 2 C dxx 56 -2.412132 2 C dyy
6 -2.162521 1 C s 313 2.045390 15 H s
101 1.855766 4 N s 165 1.853322 7 O s
Vector 256 Occ=0.000000D+00 E= 4.065972D+00
MO Center= 6.7D-01, 1.9D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.178971 8 N pz 100 1.138117 4 N pz
193 -0.821356 8 N pz 96 -0.752335 4 N pz
139 -0.734659 6 C pz 152 0.672913 6 C dxz
220 0.667913 9 H pz 189 0.615572 8 N pz
71 -0.608388 3 C pz 123 0.594070 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097516D+00
MO Center= -2.0D-01, -8.3D-02, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.018361 2 C s 14 3.804146 1 C s
68 -3.261234 3 C s 195 3.102041 8 N px
39 2.966620 2 C s 83 2.401054 3 C dxy
313 2.119416 15 H s 237 2.054514 10 C s
138 1.984301 6 C py 142 1.813924 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109763D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.005063 1 C pz 28 0.967597 1 C dyz
288 0.906165 12 H pz 291 -0.909823 12 H pz
9 -0.600409 1 C pz 22 -0.598954 1 C dyz
42 -0.580441 2 C pz 26 -0.527109 1 C dxz
20 0.523137 1 C dxz 100 -0.457016 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136479D+00
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.609869 15 H s 233 3.466926 10 C s
85 -2.919570 3 C dyy 64 -2.377979 3 C s
119 1.996772 5 H s 200 -1.835876 8 N py
196 -1.723200 8 N py 103 -1.676302 4 N py
216 -1.662238 9 H s 101 -1.651345 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174136D+00
MO Center= -1.9D+00, 3.6D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.864657 2 C py 39 3.237262 2 C s
68 -3.069371 3 C s 70 2.978086 3 C py
54 2.342579 2 C dxy 56 -1.785530 2 C dyy
229 1.657805 10 C s 313 -1.584343 15 H s
69 1.525116 3 C px 262 -1.490746 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182109D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.193768 1 C s 68 -2.239924 3 C s
43 -2.088705 2 C s 10 1.965443 1 C s
41 1.827650 2 C py 97 1.622276 4 N s
194 1.625592 8 N s 82 -1.594777 3 C dxx
12 -1.504898 1 C py 140 -1.496955 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225811D+00
MO Center= -3.2D-02, 4.1D-02, 2.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.604174 2 C s 233 -6.411623 10 C s
194 6.077603 8 N s 68 -5.498572 3 C s
97 5.120906 4 N s 40 3.411163 2 C px
70 2.876683 3 C py 136 -2.867080 6 C s
150 -2.834658 6 C dxx 195 -2.462274 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269785D+00
MO Center= -1.4D-01, 1.7D+00, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.582493 2 C s 69 5.409818 3 C px
41 5.024070 2 C py 68 -4.190333 3 C s
97 -3.037983 4 N s 98 2.999691 4 N px
70 2.474317 3 C py 10 -2.175125 1 C s
102 2.061559 4 N px 233 1.946622 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356143D+00
MO Center= -2.0D+00, -6.0D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.964000 3 C s 233 -4.538632 10 C s
14 4.135452 1 C s 43 -3.335640 2 C s
10 3.117368 1 C s 97 -2.811473 4 N s
54 2.775859 2 C dxy 41 -2.604103 2 C py
237 2.140139 10 C s 83 2.085343 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373471D+00
MO Center= 2.8D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.906445 2 C s 14 -4.627705 1 C s
39 -3.948133 2 C s 35 3.104444 2 C s
68 2.798419 3 C s 136 -2.734803 6 C s
196 2.661962 8 N py 194 2.643264 8 N s
137 2.499609 6 C px 150 -2.357312 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.428914D+00
MO Center= -1.9D-01, 1.1D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.533321 10 C dxy 53 4.148613 2 C dxx
83 3.717349 3 C dxy 56 -3.698088 2 C dyy
140 3.519840 6 C s 10 3.297085 1 C s
98 3.105446 4 N px 6 -2.764598 1 C s
39 2.606216 2 C s 14 -2.544869 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639286D+00
MO Center= -7.2D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.611881 3 C s 97 -4.895712 4 N s
40 -4.106702 2 C px 313 -3.548959 15 H s
10 -3.334549 1 C s 83 -3.220811 3 C dxy
262 3.160422 11 O s 39 -3.044889 2 C s
235 2.854082 10 C py 194 -2.418591 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766138D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.488759 3 C s 53 -3.917118 2 C dxx
10 -3.712329 1 C s 313 -3.712864 15 H s
97 -3.305182 4 N s 85 3.142126 3 C dyy
6 3.053673 1 C s 83 -3.068838 3 C dxy
194 -2.746056 8 N s 7 2.213194 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933139D+00
MO Center= 9.4D-01, 4.6D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.314031 4 N dxz 204 1.137882 8 N dxz
113 -1.053776 4 N dxz 210 -0.878787 8 N dxz
109 -0.777837 4 N dyz 115 0.607709 4 N dyz
206 0.600279 8 N dyz 212 -0.467160 8 N dyz
84 -0.368468 3 C dxz 139 0.300236 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962328D+00
MO Center= 1.1D+00, 1.9D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.864803 6 C s 97 -3.811029 4 N s
194 -2.594481 8 N s 43 -1.847807 2 C s
39 -1.659544 2 C s 132 -1.639323 6 C s
192 1.421701 8 N py 165 -1.321677 7 O s
95 -1.280654 4 N py 112 -1.222434 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985484D+00
MO Center= 7.9D-01, -6.7D-01, -6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.536408 8 N dyz 212 -1.224512 8 N dyz
109 0.620774 4 N dyz 204 -0.619944 8 N dxz
251 0.583436 10 C dyz 265 0.534316 11 O pz
261 -0.524281 11 O pz 210 0.497110 8 N dxz
257 0.433096 11 O pz 164 -0.422826 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994263D+00
MO Center= 1.1D+00, 8.5D-01, -5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.490769 4 N dyz 115 -1.279273 4 N dyz
164 0.763856 7 O pz 168 -0.696675 7 O pz
152 0.660123 6 C dxz 160 -0.630036 7 O pz
107 0.611028 4 N dxz 86 0.510848 3 C dyz
113 -0.504423 4 N dxz 261 0.345537 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045705D+00
MO Center= -1.0D+00, 1.3D+00, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.699608 8 N s 40 2.686449 2 C px
233 -2.293314 10 C s 66 2.182712 3 C py
97 2.137859 4 N s 37 1.678384 2 C py
64 -1.612176 3 C s 137 1.567346 6 C px
198 1.567447 8 N s 136 -1.453290 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056606D+00
MO Center= -1.9D+00, -1.1D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237260 1 C pz 22 -1.039183 1 C dyz
20 -0.824006 1 C dxz 303 0.796200 14 H s
293 -0.774113 13 H s 204 -0.684416 8 N dxz
298 0.632662 13 H pz 308 0.613372 14 H pz
210 0.608381 8 N dxz 113 -0.585317 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073879D+00
MO Center= 3.6D-01, -5.7D-01, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.978718 11 O pz 107 0.850919 4 N dxz
113 -0.821486 4 N dxz 257 -0.782575 11 O pz
164 -0.769884 7 O pz 210 0.720834 8 N dxz
204 -0.712180 8 N dxz 240 -0.683422 10 C pz
265 -0.675532 11 O pz 160 0.616610 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.088950D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.031020 4 N s 194 -2.498076 8 N s
138 -2.338449 6 C py 163 -1.240032 7 O py
198 -1.188781 8 N s 167 1.167886 7 O py
43 1.128469 2 C s 103 -1.054275 4 N py
64 -0.988150 3 C s 199 -0.988509 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094520D+00
MO Center= 5.1D-01, -4.4D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.164197 8 N dxz 210 -1.148694 8 N dxz
154 -0.723812 6 C dyz 261 0.696686 11 O pz
115 -0.691910 4 N dyz 109 0.680667 4 N dyz
113 0.624999 4 N dxz 164 -0.623430 7 O pz
249 -0.609477 10 C dxz 107 -0.593218 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123688D+00
MO Center= 7.5D-01, -3.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.089643 8 N dyz 206 1.039704 8 N dyz
152 -0.792946 6 C dxz 261 0.788269 11 O pz
164 0.775266 7 O pz 113 0.745260 4 N dxz
107 -0.739193 4 N dxz 115 0.734900 4 N dyz
109 -0.654368 4 N dyz 55 -0.627289 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164075D+00
MO Center= -1.5D+00, -2.8D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.891859 8 N s 43 3.216601 2 C s
233 -2.892875 10 C s 14 -2.409014 1 C s
54 2.263673 2 C dxy 44 -2.009172 2 C px
237 -1.782152 10 C s 39 -1.525109 2 C s
234 -1.451842 10 C px 8 1.354682 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217628D+00
MO Center= -1.2D+00, -4.1D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.918149 8 N s 56 2.161377 2 C dyy
248 1.632760 10 C dxy 53 -1.502064 2 C dxx
234 -1.502508 10 C px 209 1.292289 8 N dxy
39 -1.178173 2 C s 41 1.167950 2 C py
82 -1.159765 3 C dxx 54 -1.139850 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351840D+00
MO Center= 4.0D-01, 5.0D-01, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.998681 4 N s 68 2.844238 3 C s
14 2.274960 1 C s 54 2.225159 2 C dxy
112 2.006536 4 N dxy 209 1.897184 8 N dxy
140 -1.692827 6 C s 43 -1.590143 2 C s
230 -1.427657 10 C px 39 -1.372177 2 C s
Vector 282 Occ=0.000000D+00 E= 5.385017D+00
MO Center= 6.2D-01, 3.7D-01, -3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.948483 1 C s 68 -2.750927 3 C s
112 2.659854 4 N dxy 40 2.413425 2 C px
136 -2.309110 6 C s 39 2.107654 2 C s
83 2.006174 3 C dxy 194 1.773130 8 N s
43 -1.675097 2 C s 140 -1.673310 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448073D+00
MO Center= 6.3D-01, 5.1D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.134925 4 N s 14 -3.456122 1 C s
233 -3.415440 10 C s 43 2.936359 2 C s
40 2.111918 2 C px 85 -1.901585 3 C dyy
65 1.846713 3 C px 94 1.656188 4 N px
140 1.597389 6 C s 313 1.547403 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506714D+00
MO Center= 8.8D-01, 4.1D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.872195 3 C s 111 2.133115 4 N dxx
140 -2.023832 6 C s 82 -1.937650 3 C dxx
64 -1.807010 3 C s 112 -1.566860 4 N dxy
209 -1.566214 8 N dxy 14 1.557164 1 C s
119 -1.513245 5 H s 39 -1.468974 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548129D+00
MO Center= 9.9D-01, -2.3D-01, -6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.429168 4 N s 194 3.289525 8 N s
233 3.120402 10 C s 153 -2.736641 6 C dyy
14 2.582053 1 C s 43 -2.496223 2 C s
229 -2.183558 10 C s 64 -2.158188 3 C s
132 -2.027867 6 C s 208 1.990728 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.607851D+00
MO Center= 6.0D-01, -1.2D-01, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.030301 4 N s 198 3.818441 8 N s
101 -3.012661 4 N s 215 2.407057 9 H s
194 -2.254833 8 N s 234 -2.129631 10 C px
118 -2.101247 5 H s 54 1.969445 2 C dxy
41 1.849199 2 C py 85 -1.841675 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758218D+00
MO Center= 8.0D-01, -1.6D-02, -5.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515534 6 C dxy 41 3.184953 2 C py
68 -3.028078 3 C s 138 -2.861397 6 C py
234 -2.585557 10 C px 101 2.525906 4 N s
195 -2.311076 8 N px 233 2.202571 10 C s
209 -2.145740 8 N dxy 248 -2.081926 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911442D+00
MO Center= 1.1D+00, 2.6D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.776774 4 N s 151 1.788157 6 C dxy
83 1.647659 3 C dxy 119 -1.430121 5 H s
216 1.420704 9 H s 138 -1.390770 6 C py
209 1.348782 8 N dxy 194 -1.337326 8 N s
112 1.327225 4 N dxy 118 -1.245339 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035945D+00
MO Center= 9.1D-01, 2.0D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.044271 8 N dxy 83 2.943209 3 C dxy
248 -2.744260 10 C dxy 112 2.711655 4 N dxy
150 -1.990562 6 C dxx 53 1.875037 2 C dxx
153 1.815936 6 C dyy 313 1.770477 15 H s
56 -1.644251 2 C dyy 165 1.637499 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387977D+00
MO Center= 1.3D-01, -1.2D+00, -2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.205583 8 N s 248 -2.836047 10 C dxy
39 2.763626 2 C s 40 2.552829 2 C px
150 -2.533175 6 C dxx 97 2.459416 4 N s
250 -2.435925 10 C dyy 231 2.041713 10 C py
260 1.908871 11 O py 68 -1.876575 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454341D+00
MO Center= 1.5D+00, -3.0D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.825346 6 C px 150 2.542170 6 C dxx
97 -2.351647 4 N s 162 2.120362 7 O px
231 1.694451 10 C py 179 -1.593943 7 O dxx
132 1.496514 6 C s 43 1.394489 2 C s
166 1.230189 7 O px 260 1.193577 11 O py
Vector 292 Occ=0.000000D+00 E= 6.819974D+00
MO Center= 1.0D+00, -8.5D-01, -7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.418659 7 O dyz 272 -1.232585 11 O dxz
183 -0.749407 7 O dyz 278 0.648748 11 O dxz
274 0.539838 11 O dyz 154 0.397912 6 C dyz
249 -0.337556 10 C dxz 280 -0.284672 11 O dyz
197 0.205866 8 N pz 57 0.204246 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838214D+00
MO Center= 8.3D-01, -9.5D-01, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.352401 7 O dyz 272 1.256071 11 O dxz
183 -0.733917 7 O dyz 278 -0.681348 11 O dxz
274 -0.642479 11 O dyz 154 0.468013 6 C dyz
249 0.434504 10 C dxz 57 -0.353515 2 C dyz
280 0.344371 11 O dyz 210 0.338877 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899885D+00
MO Center= 1.4D+00, -6.2D-01, -9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.673923 2 C s 68 -1.036387 3 C s
10 -0.997774 1 C s 150 -0.957484 6 C dxx
165 0.836147 7 O s 176 0.794890 7 O dyy
153 0.776678 6 C dyy 235 -0.739741 10 C py
178 -0.730336 7 O dzz 140 -0.717773 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935679D+00
MO Center= 4.6D-01, -1.2D+00, -4.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.764406 10 C dxy 10 -1.346477 1 C s
43 1.304659 2 C s 209 1.287682 8 N dxy
14 -1.216948 1 C s 56 1.175458 2 C dyy
150 1.091552 6 C dxx 233 1.077304 10 C s
165 -0.986539 7 O s 153 -0.968668 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048844D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.620553 7 O dxz 181 -1.175893 7 O dxz
274 1.040862 11 O dyz 280 -0.754713 11 O dyz
152 -0.699810 6 C dxz 272 0.558208 11 O dxz
251 -0.462385 10 C dyz 168 0.405896 7 O pz
278 -0.400360 11 O dxz 265 -0.295210 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067270D+00
MO Center= 3.2D-01, -1.3D+00, -3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.495436 11 O dyz 175 -1.171128 7 O dxz
280 -1.104261 11 O dyz 181 0.868717 7 O dxz
251 -0.741940 10 C dyz 272 0.656776 11 O dxz
152 0.606751 6 C dxz 278 -0.488812 11 O dxz
55 0.455216 2 C dxz 265 -0.432336 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319837D+00
MO Center= 1.3D+00, -6.6D-01, -9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.162454 7 O s 151 1.982587 6 C dxy
262 1.801809 11 O s 194 1.613143 8 N s
250 -1.605702 10 C dyy 14 -1.416204 1 C s
174 -1.374520 7 O dxy 180 1.359319 7 O dxy
68 -1.184541 3 C s 271 -1.139424 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329883D+00
MO Center= 1.7D+00, -3.8D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.926231 11 O s 165 2.543239 7 O s
151 -2.335677 6 C dxy 97 1.719708 4 N s
250 -1.608195 10 C dyy 174 1.404047 7 O dxy
180 -1.399443 7 O dxy 166 -1.307430 7 O px
150 -1.280223 6 C dxx 153 -1.281318 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340502D+00
MO Center= -4.7D-01, -1.8D+00, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.840748 11 O s 247 -2.064367 10 C dxx
39 1.910573 2 C s 248 -1.679114 10 C dxy
264 1.578687 11 O py 10 -1.548176 1 C s
43 -1.206953 2 C s 235 1.142238 10 C py
97 1.115474 4 N s 151 1.065150 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378228D+00
MO Center= 1.1D+00, -7.6D-01, -8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.958588 7 O s 262 -5.727481 11 O s
39 4.783050 2 C s 235 -3.628292 10 C py
137 -2.795682 6 C px 166 -2.633234 7 O px
150 -2.509478 6 C dxx 250 2.248921 10 C dyy
68 -2.085596 3 C s 264 -2.080452 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653208D+00
MO Center= -8.4D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.076025 3 C s 35 4.996864 2 C s
14 4.647956 1 C s 43 -4.504456 2 C s
64 4.264943 3 C s 39 3.835073 2 C s
237 2.358964 10 C s 52 -2.247899 2 C dzz
47 -2.232930 2 C dxx 50 -2.222156 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824526D+00
MO Center= 8.5D-01, -5.2D-02, -5.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.039812 6 C s 132 4.503802 6 C s
233 -3.632307 10 C s 229 -3.286975 10 C s
68 2.654007 3 C s 150 -2.612361 6 C dxx
144 -2.505262 6 C dxx 149 -2.482815 6 C dzz
147 -2.453536 6 C dyy 155 -2.301648 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826457D+00
MO Center= -2.5D+00, 2.4D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.311001 1 C s 6 6.319662 1 C s
43 -4.984393 2 C s 14 4.951633 1 C s
21 -3.092042 1 C dyy 23 -3.099608 1 C dzz
18 -3.053983 1 C dxx 27 -2.581358 1 C dyy
29 -2.487291 1 C dzz 24 -2.415469 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851229D+00
MO Center= 1.9D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.269362 6 C s 233 6.167652 10 C s
229 4.036203 10 C s 43 -3.514912 2 C s
132 3.201857 6 C s 14 2.988737 1 C s
198 -2.511926 8 N s 68 -2.234551 3 C s
244 -2.180637 10 C dyy 241 -2.139950 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970023D+00
MO Center= -9.3D-01, 3.9D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.772688 2 C s 68 -6.499295 3 C s
233 -5.812078 10 C s 35 3.804052 2 C s
10 -3.201548 1 C s 64 -3.125910 3 C s
43 -2.580104 2 C s 52 -2.149310 2 C dzz
47 -2.108204 2 C dxx 50 -2.116939 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.287004D+01
MO Center= 8.8D-01, 1.3D+00, -4.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.558487 4 N s 93 5.927619 4 N s
110 -3.202388 4 N dzz 111 -3.150603 4 N dxx
105 -3.132928 4 N dxx 108 -3.140487 4 N dyy
114 -3.110649 4 N dyy 116 -2.886134 4 N dzz
194 2.782031 8 N s 233 -2.417827 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289751D+01
MO Center= 9.0D-01, -7.6D-01, -6.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.803267 8 N s 190 5.926344 8 N s
207 -3.202225 8 N dzz 202 -3.143396 8 N dxx
211 -3.150137 8 N dyy 205 -3.130893 8 N dyy
208 -3.136729 8 N dxx 213 -2.906277 8 N dzz
68 -2.069980 3 C s 101 1.897497 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784572D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.621585 7 O s 161 7.289817 7 O s
173 -3.230481 7 O dxx 176 -3.215701 7 O dyy
178 -3.227888 7 O dzz 182 -2.816326 7 O dyy
184 -2.781779 7 O dzz 179 -2.677531 7 O dxx
43 2.585504 2 C s 137 -2.269144 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789389D+01
MO Center= -7.9D-01, -2.0D+00, 3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.204955 11 O s 258 7.177442 11 O s
273 -3.237582 11 O dyy 270 -3.221141 11 O dxx
275 -3.225081 11 O dzz 235 2.901360 10 C py
276 -2.867340 11 O dxx 281 -2.867405 11 O dzz
279 -2.754582 11 O dyy 39 -2.645421 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546941D+01
MO Center= -9.2D-01, 5.5D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.850020 2 C s 14 6.763004 1 C s
68 5.394198 3 C s 39 4.930074 2 C s
35 4.686871 2 C s 136 3.855258 6 C s
64 3.553043 3 C s 237 3.493477 10 C s
233 3.414789 10 C s 31 -3.360725 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563557D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.729692 1 C s 6 5.416721 1 C s
39 -4.955209 2 C s 2 -4.239438 1 C s
136 -3.989773 6 C s 14 2.993726 1 C s
27 -2.835302 1 C dyy 29 -2.640795 1 C dzz
21 -2.602570 1 C dyy 23 -2.615261 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598635D+01
MO Center= -4.7D-01, 1.7D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.087666 10 C s 68 -4.774797 3 C s
229 3.780729 10 C s 43 -3.643008 2 C s
14 3.600183 1 C s 64 -3.515999 3 C s
136 3.159460 6 C s 225 -3.128483 10 C s
60 3.008949 3 C s 198 -2.625617 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600252D+01
MO Center= 7.0D-01, -4.2D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.468213 6 C s 233 -4.266649 10 C s
132 3.998407 6 C s 43 -3.908722 2 C s
128 -3.687382 6 C s 150 -2.983895 6 C dxx
153 -2.909637 6 C dyy 155 -2.750722 6 C dzz
229 -2.548362 10 C s 225 2.366409 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638672D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.622581 2 C s 233 -6.599056 10 C s
68 -5.644415 3 C s 136 -4.984256 6 C s
35 3.701472 2 C s 31 -2.858472 2 C s
43 -2.733446 2 C s 64 -2.612593 3 C s
132 -2.536894 6 C s 14 2.264233 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151928D+01
MO Center= 8.9D-01, 5.2D-01, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.166070 4 N s 194 6.996410 8 N s
89 -3.537692 4 N s 93 3.270724 4 N s
136 -3.196393 6 C s 68 -3.133384 3 C s
111 -2.980716 4 N dxx 114 -2.915869 4 N dyy
186 -2.837393 8 N s 233 -2.841147 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198254D+01
MO Center= 8.9D-01, 2.0D-02, -5.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.166148 8 N s 97 -5.235416 4 N s
186 -3.568955 8 N s 190 3.572540 8 N s
93 -3.173981 4 N s 89 2.865563 4 N s
101 2.834780 4 N s 208 -2.839822 8 N dxx
211 -2.792933 8 N dyy 198 -2.751814 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758821D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790786 7 O s 161 5.005054 7 O s
157 -4.262453 7 O s 43 2.916845 2 C s
156 2.650173 7 O s 182 -2.602536 7 O dyy
184 -2.570588 7 O dzz 137 -2.525757 6 C px
179 -2.504132 7 O dxx 194 -2.384833 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781111D+01
MO Center= -8.2D-01, -2.0D+00, 3.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.474886 11 O s 258 4.915438 11 O s
254 -4.279959 11 O s 235 3.246873 10 C py
39 -3.058647 2 C s 276 -2.680146 11 O dxx
281 -2.674467 11 O dzz 253 2.654150 11 O s
279 -2.594184 11 O dyy 40 -2.348094 2 C px
center of mass
--------------
x = 0.12122812 y = -0.05609550 z = -0.00667684
moments of inertia (a.u.)
------------------
600.898234972075 -150.659773763199 80.394190418982
-150.659773763199 1253.008219789947 3.422039678911
80.394190418982 3.422039678911 1832.301233130174
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.712637 -0.693076 -0.693076 0.673515
1 0 1 0 1.601386 0.911056 0.911056 -0.220726
1 0 0 1 0.061699 -0.007027 -0.007027 0.075752
2 2 0 0 -45.781616 -363.752646 -363.752646 681.723676
2 1 1 0 -4.229491 -36.398222 -36.398222 68.566953
2 1 0 1 0.390312 22.241434 22.241434 -44.092556
2 0 2 0 -36.776920 -179.897027 -179.897027 323.017134
2 0 1 1 0.312564 0.642410 0.642410 -0.972255
2 0 0 2 -39.165253 -23.770694 -23.770694 8.376134
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118569 0.433423 0.343545 -0.000046 -0.000054 -0.000009
2 C -2.295302 0.507557 0.160156 0.000037 0.000057 -0.000049
3 C -0.935587 2.656997 0.096345 -0.000010 0.000083 0.000108
4 N 1.661110 2.681503 -0.075789 0.000026 0.000126 0.000038
5 H 2.623168 4.319934 -0.126649 -0.000083 -0.000080 -0.000084
6 C 3.128423 0.518807 -0.200546 0.000300 0.000106 -0.000023
7 O 5.415600 0.561372 -0.351509 -0.000137 -0.000020 0.000059
8 N 1.708414 -1.671079 -0.133964 -0.000001 -0.000001 -0.000055
9 H 2.694059 -3.303284 -0.218874 0.000070 -0.000103 -0.000034
10 C -0.929477 -1.896887 0.042604 -0.000156 -0.000051 0.000036
11 O -1.910567 -3.975745 0.087734 -0.000029 -0.000088 0.000055
12 H -5.902541 2.333370 0.448308 0.000012 0.000024 0.000018
13 H -5.717491 -0.620673 2.009654 0.000005 -0.000017 0.000001
14 H -5.935137 -0.527106 -1.286753 0.000003 0.000039 -0.000040
15 H -1.812412 4.499671 0.175923 0.000010 -0.000020 -0.000020
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.27 |
----------------------------------------
| WALL | 0.21 | 188.19 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -454.29491599 -6.9D-07 0.00015 0.00004 0.00134 0.00410 11457.7
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 1.49767 0.00002
2 Stretch 1 12 1.08905 0.00002
3 Stretch 1 13 1.09038 0.00001
4 Stretch 1 14 1.09058 0.00001
5 Stretch 2 3 1.34634 0.00007
6 Stretch 2 10 1.46465 0.00008
7 Stretch 3 4 1.37719 0.00003
8 Stretch 3 15 1.08069 -0.00002
9 Stretch 4 5 1.00580 -0.00011
10 Stretch 4 6 1.38457 0.00009
11 Stretch 6 7 1.21316 -0.00014
12 Stretch 6 8 1.38159 0.00015
13 Stretch 8 9 1.00999 0.00013
14 Stretch 8 10 1.40413 0.00015
15 Stretch 10 11 1.21667 0.00009
16 Bend 1 2 3 123.84055 -0.00002
17 Bend 1 2 10 118.18123 -0.00002
18 Bend 2 1 12 111.04634 -0.00002
19 Bend 2 1 13 110.83936 0.00000
20 Bend 2 1 14 110.86707 -0.00001
21 Bend 2 3 4 122.87826 0.00003
22 Bend 2 3 15 122.13084 -0.00002
23 Bend 2 10 8 114.80185 -0.00005
24 Bend 2 10 11 125.03474 0.00003
25 Bend 3 2 10 117.97822 0.00004
26 Bend 3 4 5 120.99210 -0.00002
27 Bend 3 4 6 123.70520 0.00002
28 Bend 4 3 15 114.99088 -0.00002
29 Bend 4 6 7 123.18070 0.00002
30 Bend 4 6 8 112.77259 -0.00002
31 Bend 5 4 6 115.30220 0.00000
32 Bend 6 8 9 115.80357 0.00001
33 Bend 6 8 10 127.86363 -0.00003
34 Bend 7 6 8 124.04670 0.00000
35 Bend 8 10 11 120.16341 0.00002
36 Bend 9 8 10 116.33263 0.00002
37 Bend 12 1 13 108.68663 0.00001
38 Bend 12 1 14 108.63952 0.00000
39 Bend 13 1 14 106.62147 0.00001
40 Torsion 1 2 3 4 -179.92269 0.00002
41 Torsion 1 2 3 15 0.03261 -0.00001
42 Torsion 1 2 10 8 179.83222 -0.00001
43 Torsion 1 2 10 11 -0.17185 -0.00002
44 Torsion 2 3 4 5 179.74877 -0.00003
45 Torsion 2 3 4 6 0.01764 -0.00001
46 Torsion 2 10 8 6 0.19499 0.00001
47 Torsion 2 10 8 9 -179.96169 0.00001
48 Torsion 3 2 1 12 -0.93965 -0.00001
49 Torsion 3 2 1 13 -121.85653 -0.00001
50 Torsion 3 2 1 14 119.93634 -0.00002
51 Torsion 3 2 10 8 -0.15603 -0.00001
52 Torsion 3 2 10 11 179.83990 -0.00002
53 Torsion 3 4 6 7 -179.98841 0.00001
54 Torsion 3 4 6 8 0.00146 0.00001
55 Torsion 4 3 2 10 0.06484 0.00001
56 Torsion 4 6 8 9 -179.96134 -0.00000
57 Torsion 4 6 8 10 -0.11731 -0.00001
58 Torsion 5 4 3 15 -0.20946 -0.00001
59 Torsion 5 4 6 7 0.26653 0.00002
60 Torsion 5 4 6 8 -179.74360 0.00002
61 Torsion 6 4 3 15 -179.94059 0.00001
62 Torsion 6 8 10 11 -179.80116 0.00001
63 Torsion 7 6 8 9 0.02843 -0.00001
64 Torsion 7 6 8 10 179.87246 -0.00001
65 Torsion 9 8 10 11 0.04216 0.00001
66 Torsion 10 2 1 12 179.07284 -0.00001
67 Torsion 10 2 1 13 58.15596 -0.00001
68 Torsion 10 2 1 14 -60.05117 -0.00002
69 Torsion 10 2 3 15 -179.97986 -0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52384E-06
Largest S eigenvalue : 8.02605E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 11423.3
Time prior to 1st pass: 11423.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949157973 -8.94D+02 9.85D-06 3.96D-06 11505.4
d= 0,ls=0.0,diis 2 -454.2949164016 -6.04D-07 1.93D-06 2.42D-07 11587.4
Total DFT energy = -454.294916401641
One electron energy = -1488.491870557766
Coulomb energy = 655.082727976646
Exchange-Corr. energy = -60.486696769399
Nuclear repulsion energy = 439.600922948878
Numeric. integr. density = 65.999948052560
Total iterative time = 164.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911793D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044179 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911558D+01
MO Center= -1.0D+00, -2.1D+00, 4.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047178 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439539D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457122 4 N s
97 0.058620 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438065D+01
MO Center= 9.0D-01, -8.8D-01, -7.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457103 8 N s
194 0.066739 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033511D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076043 6 C s 132 0.026749 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030175D+01
MO Center= -4.9D-01, -1.0D+00, 2.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452865 10 C s
233 0.063045 10 C s 229 0.029123 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025855D+01
MO Center= -4.9D-01, 1.4D+00, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452711 3 C s
68 0.056797 3 C s 64 0.032918 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020955D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452627 2 C s
39 0.057149 2 C s 43 -0.051853 2 C s
14 0.047217 1 C s 35 0.033898 2 C s
44 0.025204 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018604D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057049 1 C s 6 0.037565 1 C s
14 0.035318 1 C s 43 -0.035163 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091542D+00
MO Center= 1.6D+00, 9.3D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331967 7 O s 132 0.246719 6 C s
165 0.220125 7 O s 190 0.196003 8 N s
93 0.186914 4 N s 258 0.129660 11 O s
157 -0.114664 7 O s 136 0.111917 6 C s
128 -0.107320 6 C s 229 0.106219 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059767D+00
MO Center= -2.4D-01, -1.3D+00, 2.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409657 11 O s 262 0.298935 11 O s
229 0.212554 10 C s 161 -0.185334 7 O s
165 -0.147060 7 O s 254 -0.141930 11 O s
233 0.106701 10 C s 225 -0.096512 10 C s
253 -0.092159 11 O s 260 0.091835 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923677D-01
MO Center= 1.0D+00, 7.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366599 4 N s 161 -0.280974 7 O s
165 -0.195692 7 O s 64 0.162902 3 C s
97 0.149205 4 N s 89 -0.123365 4 N s
133 -0.121314 6 C px 190 0.121730 8 N s
258 -0.121853 11 O s 129 -0.097721 6 C px
Vector 13 Occ=2.000000D+00 E=-9.402530D-01
MO Center= 7.3D-01, -3.7D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420287 8 N s 93 -0.226293 4 N s
194 0.195632 8 N s 258 -0.176040 11 O s
186 -0.143732 8 N s 97 -0.124865 4 N s
262 -0.116245 11 O s 134 -0.095306 6 C py
185 -0.094249 8 N s 230 0.086820 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305852D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335331 2 C s 64 0.226999 3 C s
6 0.195380 1 C s 14 0.139718 1 C s
93 -0.139539 4 N s 39 0.137226 2 C s
43 -0.129346 2 C s 31 -0.127746 2 C s
229 0.105426 10 C s 30 -0.086086 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276103D-01
MO Center= -1.0D+00, 6.1D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309636 1 C s 64 -0.263866 3 C s
132 0.162087 6 C s 94 0.140799 4 N px
10 0.119254 1 C s 2 -0.114272 1 C s
161 -0.101157 7 O s 68 -0.099478 3 C s
36 -0.094602 2 C px 90 0.095004 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914318D-01
MO Center= -3.3D-01, 1.5D-01, 2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209357 10 C s 6 0.202677 1 C s
35 -0.120794 2 C s 95 0.113947 4 N py
64 0.113176 3 C s 190 0.112862 8 N s
191 0.110660 8 N px 215 0.110331 9 H s
231 -0.099151 10 C py 132 -0.094501 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756189D-01
MO Center= 5.9D-01, 8.2D-05, -3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234428 6 C s 229 -0.214018 10 C s
191 0.168301 8 N px 258 0.146890 11 O s
192 0.142511 8 N py 95 -0.134948 4 N py
64 0.129230 3 C s 262 0.127137 11 O s
118 -0.122790 5 H s 187 0.111466 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842693D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218835 4 N px 35 0.198116 2 C s
65 -0.188002 3 C px 90 0.148233 4 N px
6 -0.137108 1 C s 61 -0.132192 3 C px
118 0.123809 5 H s 98 0.101374 4 N px
191 0.099627 8 N px 215 0.099150 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777520D-01
MO Center= -3.3D-02, 1.4D-01, 5.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165591 6 C py 230 0.165025 10 C px
95 -0.163467 4 N py 37 0.159008 2 C py
191 -0.144192 8 N px 130 0.114163 6 C py
91 -0.112001 4 N py 226 0.112171 10 C px
64 0.110021 3 C s 33 0.109210 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337058D-01
MO Center= 4.0D-01, 3.4D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215535 8 N py 215 -0.176274 9 H s
66 0.149123 3 C py 188 0.147809 8 N py
313 0.136548 15 H s 214 -0.129357 9 H s
95 0.125070 4 N py 65 -0.109978 3 C px
312 0.109383 15 H s 118 0.108692 5 H s
Vector 21 Occ=2.000000D+00 E=-4.948058D-01
MO Center= 7.3D-01, 1.2D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198382 6 C pz 96 0.173668 4 N pz
193 0.173549 8 N pz 197 0.141953 8 N pz
100 0.140597 4 N pz 131 0.131740 6 C pz
232 0.126323 10 C pz 164 0.123751 7 O pz
92 0.114062 4 N pz 189 0.114001 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854699D-01
MO Center= -9.3D-02, 1.1D-01, 9.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179449 11 O s 262 -0.179169 11 O s
66 0.171930 3 C py 260 0.166007 11 O py
229 0.146753 10 C s 313 0.139443 15 H s
62 0.125900 3 C py 165 -0.124998 7 O s
132 0.120262 6 C s 95 -0.118990 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548098D-01
MO Center= 1.9D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299413 7 O px 165 0.291737 7 O s
161 0.227187 7 O s 158 0.215193 7 O px
133 -0.205668 6 C px 166 0.195021 7 O px
129 -0.140754 6 C px 14 0.137056 1 C s
132 -0.130562 6 C s 43 -0.116877 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414600D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243492 11 O s 260 0.233260 11 O py
231 -0.181132 10 C py 258 -0.173779 11 O s
256 0.167148 11 O py 264 0.150492 11 O py
259 0.146367 11 O px 8 0.130540 1 C py
227 -0.122961 10 C py 255 0.104186 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386003D-01
MO Center= -1.4D+00, -5.5D-02, 8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218357 1 C pz 5 0.155948 1 C pz
303 -0.150450 14 H s 293 0.148471 13 H s
13 0.137480 1 C pz 135 -0.129720 6 C pz
38 0.118145 2 C pz 164 -0.116549 7 O pz
302 -0.106305 14 H s 232 0.104579 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180034D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249306 1 C px 36 -0.239747 2 C px
3 0.171536 1 C px 32 -0.162616 2 C px
40 -0.139899 2 C px 11 0.138312 1 C px
35 0.108921 2 C s 94 -0.102280 4 N px
230 0.093285 10 C px 43 0.092460 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102465D-01
MO Center= -7.3D-01, -6.1D-01, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212329 11 O pz 232 0.200374 10 C pz
265 0.176708 11 O pz 96 -0.146733 4 N pz
257 0.144704 11 O pz 9 -0.143607 1 C pz
193 0.137801 8 N pz 228 0.134511 10 C pz
236 0.121609 10 C pz 100 -0.118507 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012098D-01
MO Center= -2.3D+00, 2.0D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245182 1 C py 283 0.218145 12 H s
4 0.176274 1 C py 282 0.154754 12 H s
12 0.151313 1 C py 231 0.131337 10 C py
284 0.122056 12 H s 37 -0.107897 2 C py
293 -0.107377 13 H s 259 -0.106060 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718262D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209184 4 N pz 164 -0.201610 7 O pz
67 0.194449 3 C pz 100 0.180252 4 N pz
168 -0.169154 7 O pz 71 0.138703 3 C pz
92 0.137576 4 N pz 160 -0.137560 7 O pz
63 0.128976 3 C pz 135 -0.119022 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092268D-01
MO Center= 1.9D+00, -4.1D-02, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361429 7 O py 167 0.324171 7 O py
159 0.251069 7 O py 151 0.150327 6 C dxy
259 -0.129810 11 O px 190 0.129042 8 N s
263 -0.115766 11 O px 260 0.104843 11 O py
255 -0.090612 11 O px 264 0.089509 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009216D-01
MO Center= 7.9D-01, -9.2D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304490 8 N pz 197 0.281131 8 N pz
261 -0.239039 11 O pz 164 -0.215604 7 O pz
265 -0.209299 11 O pz 189 0.201039 8 N pz
168 -0.187605 7 O pz 257 -0.163262 11 O pz
160 -0.147460 7 O pz 201 0.075349 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809154D-01
MO Center= -2.1D-01, -1.4D+00, 2.4D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327333 11 O px 263 0.305758 11 O px
255 0.228033 11 O px 163 0.182597 7 O py
167 0.171240 7 O py 260 -0.154368 11 O py
264 -0.143440 11 O py 191 0.127860 8 N px
159 0.126341 7 O py 256 -0.106769 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558956D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243345 2 C pz 100 -0.227999 4 N pz
96 -0.226835 4 N pz 42 0.208243 2 C pz
71 0.163632 3 C pz 34 0.160403 2 C pz
67 0.160507 3 C pz 164 0.159543 7 O pz
92 -0.150666 4 N pz 168 0.146794 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.693756D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583440 2 C pz 75 -0.549686 3 C pz
71 -0.408286 3 C pz 236 0.281171 10 C pz
67 -0.264557 3 C pz 42 0.243774 2 C pz
104 0.222992 4 N pz 232 0.208105 10 C pz
17 -0.194104 1 C pz 265 -0.186600 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.470412D-02
MO Center= -7.7D-03, 2.9D+00, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.426366 1 C s 315 -2.392472 15 H s
237 1.647479 10 C s 74 1.518577 3 C py
43 -1.396254 2 C s 120 -1.056763 5 H s
44 0.987232 2 C px 72 0.612107 3 C s
239 0.604869 10 C py 73 -0.549434 3 C px
Vector 36 Occ=0.000000D+00 E=-5.681095D-03
MO Center= 8.9D-01, 2.0D-02, -6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626842 2 C pz 139 0.535060 6 C pz
135 0.333582 6 C pz 75 -0.326020 3 C pz
240 -0.319558 10 C pz 236 -0.303582 10 C pz
168 -0.251172 7 O pz 131 0.220145 6 C pz
172 -0.214472 7 O pz 42 0.210551 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.211977D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.718208 1 C s 43 -4.961221 2 C s
237 2.686521 10 C s 285 -1.595085 12 H s
305 -1.222536 14 H s 295 -1.214347 13 H s
120 1.161375 5 H s 72 -1.045182 3 C s
239 0.901844 10 C py 44 0.836684 2 C px
Vector 38 Occ=0.000000D+00 E= 4.491469D-03
MO Center= 5.9D-01, -7.3D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.845010 2 C s 217 -1.644697 9 H s
315 1.638447 15 H s 101 1.478755 4 N s
14 -1.353997 1 C s 140 -1.356714 6 C s
44 -1.334481 2 C px 237 -1.106567 10 C s
285 1.098178 12 H s 238 0.849046 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562073D-02
MO Center= -3.1D-01, 3.3D-01, -3.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.829683 1 C s 43 -3.706011 2 C s
315 3.260638 15 H s 217 1.984279 9 H s
120 -1.892090 5 H s 72 -1.691351 3 C s
74 -1.613939 3 C py 305 -1.583334 14 H s
295 -1.404180 13 H s 198 1.191823 8 N s
Vector 40 Occ=0.000000D+00 E= 2.831172D-02
MO Center= -1.6D+00, 2.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.979645 13 H s 305 -1.918269 14 H s
75 1.129794 3 C pz 46 -0.984954 2 C pz
240 0.550695 10 C pz 143 0.545680 6 C pz
104 -0.428314 4 N pz 43 0.336721 2 C s
201 -0.334691 8 N pz 17 -0.308513 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.742320D-02
MO Center= -1.2D+00, 7.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.067124 1 C s 43 -10.021127 2 C s
237 4.987079 10 C s 44 3.235651 2 C px
315 3.133910 15 H s 285 -3.103072 12 H s
15 2.490950 1 C px 45 2.228495 2 C py
72 -2.056556 3 C s 101 -2.060042 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655414D-02
MO Center= -7.3D-01, 3.6D-01, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.368739 1 C s 285 4.081688 12 H s
43 -3.899678 2 C s 237 3.143765 10 C s
315 -2.434603 15 H s 44 2.312304 2 C px
198 -1.853113 8 N s 15 1.775097 1 C px
295 -1.606539 13 H s 305 -1.497294 14 H s
Vector 43 Occ=0.000000D+00 E= 5.321671D-02
MO Center= -1.2D+00, 1.8D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.188947 14 H s 295 3.167128 13 H s
46 1.737963 2 C pz 17 -1.728221 1 C pz
75 -1.307166 3 C pz 240 -0.998814 10 C pz
143 -0.979235 6 C pz 201 0.580827 8 N pz
104 0.401180 4 N pz 71 0.170299 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.812004D-02
MO Center= -4.5D-01, 2.9D-01, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.541249 1 C pz 295 -1.301342 13 H s
75 1.281228 3 C pz 305 1.137021 14 H s
143 -0.958248 6 C pz 240 -0.831385 10 C pz
46 -0.824723 2 C pz 294 -0.361392 13 H s
304 0.340586 14 H s 201 0.331751 8 N pz
Vector 45 Occ=0.000000D+00 E= 7.215957D-02
MO Center= 5.2D-01, 2.9D-01, -2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.770989 15 H s 43 5.342639 2 C s
285 4.143171 12 H s 72 3.150145 3 C s
74 3.120792 3 C py 101 -2.802964 4 N s
141 -2.751226 6 C px 14 -2.362375 1 C s
44 -1.629814 2 C px 198 -1.552732 8 N s
Vector 46 Occ=0.000000D+00 E= 7.380533D-02
MO Center= -6.2D-01, 7.7D-01, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.081818 2 C s 14 -18.224751 1 C s
237 -8.588430 10 C s 44 -8.389564 2 C px
72 6.028411 3 C s 15 -4.902190 1 C px
73 3.170555 3 C px 45 -3.068268 2 C py
101 -3.079843 4 N s 140 2.893984 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233430D-02
MO Center= -1.1D+00, 9.4D-01, 9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.688545 1 C s 43 -15.564312 2 C s
237 8.927044 10 C s 44 7.704719 2 C px
315 -7.630330 15 H s 74 7.168224 3 C py
15 5.497523 1 C px 239 5.221140 10 C py
140 -5.075162 6 C s 45 2.137652 2 C py
Vector 48 Occ=0.000000D+00 E= 9.323260D-02
MO Center= -5.8D-01, 1.8D+00, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.935712 6 C s 315 -4.868435 15 H s
74 4.498472 3 C py 73 -3.023531 3 C px
120 -2.790601 5 H s 101 -2.389596 4 N s
72 2.254655 3 C s 238 -1.927606 10 C px
237 1.847280 10 C s 44 1.678374 2 C px
Vector 49 Occ=0.000000D+00 E= 9.830386D-02
MO Center= -7.8D-01, 2.8D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.934482 1 C pz 46 -1.080275 2 C pz
294 -1.022292 13 H s 304 0.990258 14 H s
295 -0.943647 13 H s 305 0.787851 14 H s
236 -0.446661 10 C pz 139 -0.408135 6 C pz
13 0.382421 1 C pz 201 0.382212 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085249D-01
MO Center= 6.9D-02, -4.2D-01, -2.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.845992 8 N s 73 7.003149 3 C px
101 -7.019595 4 N s 43 5.538669 2 C s
14 -5.243388 1 C s 140 -5.234318 6 C s
237 -4.989726 10 C s 120 -4.131822 5 H s
45 4.079218 2 C py 217 3.171195 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127212D-01
MO Center= 7.7D-02, -5.2D-01, -8.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.843149 14 H s 295 -2.732448 13 H s
240 2.675337 10 C pz 143 -1.674621 6 C pz
17 1.661984 1 C pz 46 -1.541523 2 C pz
75 0.898452 3 C pz 14 -0.450901 1 C s
269 -0.450650 11 O pz 43 0.326675 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141641D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.062683 1 C s 43 -9.381978 2 C s
238 -6.309065 10 C px 285 -4.027311 12 H s
237 3.901635 10 C s 217 3.751987 9 H s
198 3.674449 8 N s 45 3.521484 2 C py
295 -2.599459 13 H s 305 -2.537676 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198535D-01
MO Center= 2.8D-01, 3.4D-01, 1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.198721 1 C s 140 -7.482130 6 C s
73 6.147610 3 C px 237 4.648325 10 C s
141 4.302278 6 C px 142 -4.245997 6 C py
74 3.415236 3 C py 72 2.847569 3 C s
315 -2.681584 15 H s 266 -2.171632 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223336D-01
MO Center= -1.1D+00, 5.8D-01, -1.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.581704 1 C pz 295 -4.276771 13 H s
305 4.147983 14 H s 46 -1.455092 2 C pz
43 -1.240996 2 C s 143 1.160520 6 C pz
75 -0.920182 3 C pz 294 -0.843170 13 H s
304 0.833652 14 H s 45 0.566612 2 C py
Vector 55 Occ=0.000000D+00 E= 1.266666D-01
MO Center= -3.3D-01, -4.0D-01, 3.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.505359 2 C s 14 -13.798201 1 C s
238 9.516664 10 C px 45 -9.227320 2 C py
44 -7.659345 2 C px 142 5.395628 6 C py
72 4.624214 3 C s 15 -4.332525 1 C px
285 -3.823945 12 H s 237 -3.253210 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334977D-01
MO Center= 1.5D-01, -2.0D-01, -2.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.388336 1 C s 140 -7.629103 6 C s
315 4.416610 15 H s 141 4.344666 6 C px
73 4.317998 3 C px 237 4.109764 10 C s
120 -3.541732 5 H s 238 3.374183 10 C px
16 -3.211107 1 C py 305 -2.988096 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417709D-01
MO Center= 8.7D-02, 8.7D-01, 8.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.859111 2 C s 14 -11.088007 1 C s
315 -8.831151 15 H s 72 8.681615 3 C s
74 5.494102 3 C py 103 -5.350372 4 N py
217 -4.145978 9 H s 68 -3.923169 3 C s
142 -3.654748 6 C py 285 3.466505 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442218D-01
MO Center= -9.9D-01, -4.7D-02, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.748495 2 C pz 240 -3.563998 10 C pz
75 -3.223625 3 C pz 17 -2.490847 1 C pz
143 0.721675 6 C pz 44 0.649521 2 C px
42 -0.449370 2 C pz 295 0.384037 13 H s
305 -0.349514 14 H s 238 -0.284304 10 C px
Vector 59 Occ=0.000000D+00 E= 1.532969D-01
MO Center= -1.4D+00, 4.0D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.441820 2 C s 14 11.731461 1 C s
140 7.791150 6 C s 285 -6.687825 12 H s
16 4.798420 1 C py 73 4.633821 3 C px
72 -4.436088 3 C s 315 3.902818 15 H s
101 -3.094216 4 N s 237 2.863887 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616468D-01
MO Center= -9.2D-01, 7.9D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.949587 2 C s 285 -6.982421 12 H s
315 6.579460 15 H s 74 -6.438005 3 C py
14 -5.723963 1 C s 140 -5.478424 6 C s
15 -4.891399 1 C px 142 -4.102910 6 C py
101 3.848947 4 N s 102 3.586743 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728534D-01
MO Center= -6.7D-01, -2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.903684 2 C s 14 -21.270928 1 C s
44 -11.439116 2 C px 237 -10.401247 10 C s
239 -6.748147 10 C py 15 -5.862756 1 C px
140 5.613141 6 C s 72 5.488185 3 C s
142 -5.430225 6 C py 74 -4.112534 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738368D-01
MO Center= -1.5D+00, 1.2D-01, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.352617 14 H s 295 5.066423 13 H s
43 4.333805 2 C s 17 -4.121328 1 C pz
14 -3.581488 1 C s 44 -2.121671 2 C px
104 -2.025116 4 N pz 46 1.971752 2 C pz
240 -1.871701 10 C pz 237 -1.847175 10 C s
Vector 63 Occ=0.000000D+00 E= 1.810253D-01
MO Center= -5.0D-01, -1.3D-01, 9.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.303281 1 C s 43 -11.324851 2 C s
238 8.736963 10 C px 45 7.231270 2 C py
198 -6.969057 8 N s 15 6.283151 1 C px
16 -5.876778 1 C py 237 5.195944 10 C s
285 5.119260 12 H s 142 -3.685279 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963349D-01
MO Center= -5.0D-01, 4.1D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.667552 2 C s 14 39.107920 1 C s
44 21.655553 2 C px 237 20.232932 10 C s
15 8.761318 1 C px 45 7.130241 2 C py
238 -6.697028 10 C px 72 -6.553826 3 C s
239 6.439057 10 C py 101 -5.058499 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979885D-01
MO Center= 4.7D-01, 4.5D-01, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.508409 4 N s 140 -7.420675 6 C s
198 6.911270 8 N s 14 -5.839988 1 C s
136 -5.184514 6 C s 73 -4.734113 3 C px
43 4.650548 2 C s 74 4.478309 3 C py
315 -4.176635 15 H s 39 3.156349 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999301D-01
MO Center= -1.2D+00, 9.1D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.836447 1 C s 43 -4.836882 2 C s
44 2.582691 2 C px 237 2.533538 10 C s
294 -2.305720 13 H s 304 2.201829 14 H s
75 -2.032431 3 C pz 240 1.785733 10 C pz
104 1.646083 4 N pz 201 -1.571217 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055639D-01
MO Center= -1.4D+00, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.288971 1 C s 43 -67.262396 2 C s
237 31.664156 10 C s 44 29.044367 2 C px
15 14.765574 1 C px 72 -14.231555 3 C s
45 13.258396 2 C py 140 -11.532157 6 C s
239 5.296704 10 C py 199 5.139821 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117634D-01
MO Center= -1.3D-02, 2.6D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.935492 6 C s 14 15.033305 1 C s
238 11.394805 10 C px 73 9.852366 3 C px
237 7.340556 10 C s 72 6.655035 3 C s
15 6.160941 1 C px 198 -6.070663 8 N s
74 5.929584 3 C py 102 5.648323 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127050D-01
MO Center= 8.7D-01, -1.2D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.054693 8 N pz 46 2.616493 2 C pz
104 2.393964 4 N pz 240 -2.368457 10 C pz
14 -2.097633 1 C s 143 -2.052612 6 C pz
75 -1.834018 3 C pz 295 1.577185 13 H s
140 1.401977 6 C s 305 -1.377834 14 H s
Vector 70 Occ=0.000000D+00 E= 2.345126D-01
MO Center= 3.3D-02, 7.7D-01, 7.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.801300 1 C s 43 -20.365113 2 C s
140 -17.189576 6 C s 73 8.497585 3 C px
44 6.749544 2 C px 45 6.742636 2 C py
15 6.608902 1 C px 72 -6.226165 3 C s
198 6.110875 8 N s 315 5.935630 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409032D-01
MO Center= 1.0D-01, 1.0D-01, 2.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.057497 4 N s 74 5.868455 3 C py
315 -5.295371 15 H s 14 -5.049768 1 C s
73 -4.874465 3 C px 136 -3.988500 6 C s
45 -3.613870 2 C py 238 -2.400300 10 C px
198 2.187793 8 N s 233 -1.820900 10 C s
Vector 72 Occ=0.000000D+00 E= 2.437993D-01
MO Center= -4.9D-01, -1.3D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.627475 1 C s 43 -21.488941 2 C s
73 8.441363 3 C px 44 7.719238 2 C px
45 7.641063 2 C py 237 7.317687 10 C s
140 -6.560069 6 C s 200 -6.433251 8 N py
15 6.353327 1 C px 238 -5.966039 10 C px
Vector 73 Occ=0.000000D+00 E= 2.609972D-01
MO Center= -8.0D-02, 3.7D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.944934 2 C s 14 -12.515676 1 C s
140 -8.719567 6 C s 238 6.763148 10 C px
198 -5.852058 8 N s 237 -5.676707 10 C s
74 -5.390456 3 C py 44 -4.587685 2 C px
285 4.284620 12 H s 72 3.845133 3 C s
Vector 74 Occ=0.000000D+00 E= 2.631071D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.265717 2 C pz 240 -2.003072 10 C pz
172 1.896030 7 O pz 143 -1.841700 6 C pz
17 -1.541469 1 C pz 295 1.270386 13 H s
269 1.241960 11 O pz 305 -1.228125 14 H s
201 1.056202 8 N pz 168 -0.497366 7 O pz
Vector 75 Occ=0.000000D+00 E= 2.714756D-01
MO Center= 6.8D-01, -2.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.686664 2 C s 14 -15.169804 1 C s
44 -12.211698 2 C px 198 9.805302 8 N s
237 -9.475637 10 C s 238 6.940280 10 C px
45 -6.453329 2 C py 101 -6.312011 4 N s
140 -5.594073 6 C s 73 5.094557 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865641D-01
MO Center= 8.6D-01, 7.0D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.235667 4 N s 198 -10.030784 8 N s
238 6.923463 10 C px 74 -6.191532 3 C py
72 -6.064927 3 C s 73 -5.358818 3 C px
315 5.206505 15 H s 43 -4.427023 2 C s
102 -3.624157 4 N px 103 3.639318 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982382D-01
MO Center= 5.0D-01, 8.5D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.960617 8 N s 74 -13.309010 3 C py
315 11.137668 15 H s 14 -9.583666 1 C s
103 8.756400 4 N py 237 -7.836159 10 C s
238 -5.993935 10 C px 45 4.812599 2 C py
119 -4.521573 5 H s 142 4.345405 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031631D-01
MO Center= -4.6D-01, -8.0D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.348153 1 C s 238 8.969084 10 C px
198 -6.704562 8 N s 74 5.834197 3 C py
216 5.356723 9 H s 200 4.891688 8 N py
237 4.717258 10 C s 15 4.658074 1 C px
239 4.467298 10 C py 199 -4.437843 8 N px
Vector 79 Occ=0.000000D+00 E= 3.043323D-01
MO Center= -2.1D-01, -1.3D+00, 7.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.994610 3 C px 140 -9.906545 6 C s
14 9.450110 1 C s 101 -8.410780 4 N s
45 7.985154 2 C py 233 -6.086365 10 C s
239 -6.085722 10 C py 136 -5.739048 6 C s
200 5.498268 8 N py 141 5.325094 6 C px
Vector 80 Occ=0.000000D+00 E= 3.178629D-01
MO Center= 1.2D-01, -9.2D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.619755 2 C px 43 -4.319947 2 C s
240 -4.330322 10 C pz 101 -4.081184 4 N s
140 -3.538717 6 C s 14 3.266773 1 C s
10 -3.012173 1 C s 46 2.769640 2 C pz
103 -2.679052 4 N py 15 2.458936 1 C px
Vector 81 Occ=0.000000D+00 E= 3.186129D-01
MO Center= -2.2D-01, -1.6D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.211592 2 C px 43 -8.559463 2 C s
101 -6.886065 4 N s 140 -5.827665 6 C s
14 5.649430 1 C s 10 -5.336738 1 C s
103 -5.050583 4 N py 119 4.668470 5 H s
15 4.290243 1 C px 237 3.852803 10 C s
Vector 82 Occ=0.000000D+00 E= 3.283969D-01
MO Center= 1.4D-01, 1.4D-01, 9.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.349196 1 C s 43 -16.768374 2 C s
237 9.318395 10 C s 142 7.848829 6 C py
199 6.500872 8 N px 72 -5.541832 3 C s
102 -5.238395 4 N px 39 -4.347450 2 C s
10 3.873149 1 C s 103 -3.843076 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412289D-01
MO Center= 1.2D+00, -8.8D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.522529 1 C s 140 -25.900024 6 C s
43 -22.482560 2 C s 44 19.541346 2 C px
237 18.441605 10 C s 141 11.130918 6 C px
15 6.631720 1 C px 45 5.572629 2 C py
39 -4.451858 2 C s 238 4.231257 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575117D-01
MO Center= 3.3D-01, -9.6D-02, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.883495 2 C s 14 -15.132026 1 C s
238 12.172946 10 C px 72 7.977985 3 C s
140 -6.663119 6 C s 102 5.809641 4 N px
44 -5.734517 2 C px 200 5.423862 8 N py
169 -5.334670 7 O s 74 5.222798 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645268D-01
MO Center= -5.0D-01, -4.7D-01, 1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.907053 11 O s 74 7.744891 3 C py
200 -7.141120 8 N py 14 6.808386 1 C s
198 5.646724 8 N s 103 -5.536081 4 N py
45 -5.482076 2 C py 216 -5.364197 9 H s
237 5.009066 10 C s 142 4.922743 6 C py
Vector 86 Occ=0.000000D+00 E= 3.701941D-01
MO Center= 1.6D-01, -3.0D-01, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.375809 2 C s 14 -14.885625 1 C s
103 -9.741087 4 N py 44 -9.364406 2 C px
200 -8.324899 8 N py 237 -7.860952 10 C s
45 -6.546313 2 C py 238 6.199091 10 C px
72 5.750223 3 C s 198 -5.348386 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959025D-01
MO Center= 2.5D-01, -2.4D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.196604 2 C s 74 -6.935295 3 C py
169 -5.993725 7 O s 73 5.656156 3 C px
315 5.547416 15 H s 44 -5.380924 2 C px
239 -5.055958 10 C py 266 -4.634405 11 O s
198 3.870662 8 N s 39 -3.705443 2 C s
Vector 88 Occ=0.000000D+00 E= 4.206801D-01
MO Center= 3.0D-01, -4.3D-01, -7.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.483839 2 C s 14 37.051378 1 C s
44 17.611748 2 C px 237 16.698361 10 C s
169 10.661546 7 O s 72 -9.656336 3 C s
15 8.108702 1 C px 140 -7.857771 6 C s
45 6.712635 2 C py 266 -5.929977 11 O s
Vector 89 Occ=0.000000D+00 E= 4.237590D-01
MO Center= -2.0D+00, 5.1D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.180383 1 C pz 43 -3.036991 2 C s
14 2.609188 1 C s 305 2.085453 14 H s
295 -2.003937 13 H s 304 1.908697 14 H s
294 -1.876609 13 H s 44 1.289810 2 C px
46 -1.291647 2 C pz 237 1.192080 10 C s
Vector 90 Occ=0.000000D+00 E= 4.478385D-01
MO Center= -7.2D-01, 4.4D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.159105 2 C s 14 -9.538930 1 C s
233 8.834001 10 C s 68 -8.744588 3 C s
72 6.640935 3 C s 101 6.455552 4 N s
198 -5.581201 8 N s 39 5.365193 2 C s
44 -5.285426 2 C px 103 -4.836401 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539512D-01
MO Center= -1.1D+00, -2.0D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.300889 1 C s 43 -47.236427 2 C s
237 23.376587 10 C s 44 20.373569 2 C px
140 -11.926190 6 C s 15 11.345033 1 C px
45 10.835041 2 C py 39 9.420476 2 C s
72 -7.868738 3 C s 68 -7.195823 3 C s
Vector 92 Occ=0.000000D+00 E= 4.618747D-01
MO Center= 6.3D-01, 2.2D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.366348 3 C s 199 7.654121 8 N px
233 7.242696 10 C s 10 -5.531078 1 C s
102 4.420655 4 N px 73 4.244990 3 C px
119 -3.950554 5 H s 266 3.918752 11 O s
40 -3.745693 2 C px 216 -3.563763 9 H s
Vector 93 Occ=0.000000D+00 E= 4.710693D-01
MO Center= -1.1D+00, 4.3D-01, 6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.945745 1 C pz 295 -1.442847 13 H s
305 1.327643 14 H s 43 1.004014 2 C s
294 -0.962172 13 H s 304 0.927135 14 H s
14 -0.860352 1 C s 75 -0.794695 3 C pz
13 -0.684687 1 C pz 293 0.596589 13 H s
Vector 94 Occ=0.000000D+00 E= 4.877599D-01
MO Center= -2.0D+00, 9.2D-03, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.998743 1 C s 43 -12.362217 2 C s
136 -6.787866 6 C s 238 -6.780894 10 C px
266 -5.784784 11 O s 237 5.247395 10 C s
233 4.933762 10 C s 16 4.650774 1 C py
44 4.481151 2 C px 285 -4.375878 12 H s
Vector 95 Occ=0.000000D+00 E= 5.079533D-01
MO Center= -6.5D-01, 2.6D-01, 7.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.812552 2 C s 39 6.263770 2 C s
102 3.928111 4 N px 140 -3.925266 6 C s
238 3.893219 10 C px 73 3.758276 3 C px
69 3.579460 3 C px 44 -3.232375 2 C px
101 -3.218519 4 N s 41 2.996729 2 C py
Vector 96 Occ=0.000000D+00 E= 5.182798D-01
MO Center= -1.8D+00, 7.8D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.333038 2 C pz 17 -2.372657 1 C pz
13 2.309880 1 C pz 305 -2.096044 14 H s
295 2.078750 13 H s 240 -1.665382 10 C pz
304 1.577780 14 H s 294 -1.407993 13 H s
75 -0.875480 3 C pz 42 -0.864269 2 C pz
Vector 97 Occ=0.000000D+00 E= 5.237787D-01
MO Center= -9.5D-01, 1.2D+00, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.772161 3 C pz 304 1.421070 14 H s
294 -1.326103 13 H s 75 -1.129016 3 C pz
43 0.897214 2 C s 13 0.862437 1 C pz
14 -0.805498 1 C s 67 -0.740751 3 C pz
143 0.741578 6 C pz 17 0.608740 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.301563D-01
MO Center= -4.7D-01, 1.2D-01, 1.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.040131 2 C s 14 -18.586142 1 C s
44 -11.694141 2 C px 136 -10.031377 6 C s
237 -9.014562 10 C s 45 -6.753390 2 C py
200 6.556089 8 N py 140 -6.522832 6 C s
101 6.469457 4 N s 198 6.455523 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362160D-01
MO Center= -5.4D-01, 8.8D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.416116 10 C s 73 -9.084087 3 C px
101 8.557632 4 N s 140 7.862953 6 C s
68 -7.474405 3 C s 198 -7.308007 8 N s
136 6.210765 6 C s 314 -4.917666 15 H s
45 -4.726556 2 C py 103 4.653218 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573834D-01
MO Center= -2.2D+00, 7.9D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.407414 2 C s 10 -19.187412 1 C s
14 -19.011105 1 C s 237 -10.093258 10 C s
44 -8.161263 2 C px 101 -6.120031 4 N s
72 6.060258 3 C s 6 5.981586 1 C s
68 5.045849 3 C s 239 -4.844913 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659931D-01
MO Center= -2.2D-01, -1.2D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.049044 2 C s 14 -11.702129 1 C s
101 -10.017948 4 N s 44 -9.443973 2 C px
198 -8.666236 8 N s 238 7.807850 10 C px
68 6.338838 3 C s 72 6.279256 3 C s
233 5.857776 10 C s 200 5.596939 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734813D-01
MO Center= -7.8D-01, -3.8D-01, 4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.082935 1 C pz 295 2.036934 13 H s
305 -1.929678 14 H s 304 1.459940 14 H s
236 1.370718 10 C pz 294 -1.202472 13 H s
46 -1.137639 2 C pz 139 -1.070499 6 C pz
17 -0.793693 1 C pz 28 -0.738628 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.839067D-01
MO Center= -4.8D-01, -6.4D-02, 2.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.457676 1 C pz 46 -1.615459 2 C pz
139 1.577041 6 C pz 304 1.468727 14 H s
294 -1.450569 13 H s 305 -1.315566 14 H s
295 1.263607 13 H s 75 0.936814 3 C pz
240 0.929147 10 C pz 303 0.876936 14 H s
Vector 104 Occ=0.000000D+00 E= 5.916595D-01
MO Center= -1.3D+00, -1.3D-01, 9.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.213286 10 C s 198 -8.006563 8 N s
39 -6.919570 2 C s 12 3.346512 1 C py
136 3.235408 6 C s 238 2.944490 10 C px
229 -2.837808 10 C s 194 -2.651427 8 N s
140 2.257522 6 C s 284 -2.120244 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002280D-01
MO Center= -7.8D-01, 1.7D+00, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.090994 3 C s 74 10.622735 3 C py
101 -8.392339 4 N s 237 7.742923 10 C s
14 7.700190 1 C s 140 7.241594 6 C s
43 -7.188199 2 C s 314 -6.899569 15 H s
315 -6.391606 15 H s 136 5.491127 6 C s
Vector 106 Occ=0.000000D+00 E= 6.114231D-01
MO Center= 1.9D-01, 2.1D-01, 2.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.491991 10 C pz 139 1.212662 6 C pz
43 -0.806717 2 C s 42 -0.789500 2 C pz
14 0.776973 1 C s 154 0.657750 6 C dyz
104 -0.638654 4 N pz 136 0.627814 6 C s
201 -0.547117 8 N pz 84 -0.515647 3 C dxz
Vector 107 Occ=0.000000D+00 E= 6.141262D-01
MO Center= -4.9D-01, 1.1D-01, 3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.760501 6 C s 14 15.497770 1 C s
43 -15.483828 2 C s 39 -9.679855 2 C s
198 -8.198524 8 N s 237 7.888257 10 C s
10 7.224544 1 C s 45 6.297873 2 C py
101 -5.773876 4 N s 44 5.334952 2 C px
Vector 108 Occ=0.000000D+00 E= 6.237070D-01
MO Center= -8.1D-01, 3.3D-01, 4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.056349 2 C pz 42 -1.859860 2 C pz
236 1.197760 10 C pz 17 -0.915611 1 C pz
240 -0.809304 10 C pz 13 0.796169 1 C pz
75 -0.792864 3 C pz 249 -0.603114 10 C dxz
154 -0.584151 6 C dyz 38 0.531509 2 C pz
Vector 109 Occ=0.000000D+00 E= 6.323505D-01
MO Center= 8.4D-01, 4.8D-01, -3.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.597028 2 C s 14 -13.938289 1 C s
199 -8.463374 8 N px 136 -8.371608 6 C s
102 7.739915 4 N px 237 -7.360691 10 C s
142 -7.241212 6 C py 44 -7.142685 2 C px
72 6.943073 3 C s 198 -5.877634 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414558D-01
MO Center= 7.4D-01, 2.6D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.452180 6 C s 39 9.948196 2 C s
10 -9.835624 1 C s 14 -8.250449 1 C s
140 7.687472 6 C s 169 -5.752966 7 O s
132 -5.621298 6 C s 238 -4.099608 10 C px
200 -3.547303 8 N py 304 3.401131 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568499D-01
MO Center= 1.6D-01, 1.2D-01, -9.3D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.219670 10 C s 43 12.668649 2 C s
68 9.005864 3 C s 101 -7.967663 4 N s
238 7.033209 10 C px 72 4.995594 3 C s
198 -4.499551 8 N s 229 -4.412680 10 C s
44 -4.387056 2 C px 199 4.151267 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692708D-01
MO Center= -6.0D-01, -2.7D-01, 5.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.407568 2 C s 10 9.331195 1 C s
266 -6.379762 11 O s 233 5.845032 10 C s
74 5.813136 3 C py 40 4.736955 2 C px
45 -4.006938 2 C py 68 3.941561 3 C s
234 -3.766913 10 C px 314 -3.639298 15 H s
Vector 113 Occ=0.000000D+00 E= 6.842827D-01
MO Center= -5.2D-01, -1.2D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.528961 10 C s 39 11.041142 2 C s
14 -7.021894 1 C s 200 6.687021 8 N py
44 6.581528 2 C px 103 6.257805 4 N py
119 -5.712948 5 H s 140 -5.100413 6 C s
40 4.884501 2 C px 216 4.879475 9 H s
Vector 114 Occ=0.000000D+00 E= 6.913116D-01
MO Center= 4.2D-01, 9.1D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.544463 2 C pz 13 -1.322932 1 C pz
104 -1.056248 4 N pz 39 -0.977378 2 C s
233 0.961223 10 C s 304 -0.918288 14 H s
75 0.907573 3 C pz 126 0.754103 5 H pz
46 -0.713595 2 C pz 103 -0.608474 4 N py
Vector 115 Occ=0.000000D+00 E= 6.962691D-01
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.384295 8 N py 216 7.853815 9 H s
68 7.323143 3 C s 238 6.713484 10 C px
103 6.614741 4 N py 119 -6.194168 5 H s
10 -5.668381 1 C s 44 -5.566028 2 C px
101 5.593129 4 N s 198 -5.184969 8 N s
Vector 116 Occ=0.000000D+00 E= 7.109308D-01
MO Center= 3.1D-01, -6.0D-01, -6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.037476 8 N s 46 -1.827143 2 C pz
201 -1.712090 8 N pz 240 1.545925 10 C pz
39 1.180592 2 C s 68 -1.172712 3 C s
140 -1.087199 6 C s 139 1.033413 6 C pz
41 0.977848 2 C py 17 0.963732 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.122289D-01
MO Center= 3.4D-01, -1.2D-01, -3.3D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.617465 8 N s 39 7.777975 2 C s
140 -6.409716 6 C s 68 -5.527756 3 C s
41 5.353976 2 C py 101 -5.371317 4 N s
97 -4.688490 4 N s 70 4.617286 3 C py
10 -3.936662 1 C s 138 3.791142 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351088D-01
MO Center= 7.6D-01, 2.7D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.712842 1 C s 43 -18.331189 2 C s
140 -13.649174 6 C s 237 12.867002 10 C s
44 11.240343 2 C px 198 -6.659564 8 N s
101 6.364170 4 N s 233 6.349929 10 C s
15 5.366926 1 C px 68 5.361114 3 C s
Vector 119 Occ=0.000000D+00 E= 7.511936D-01
MO Center= 8.6D-02, -6.5D-02, -9.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.074347 2 C s 68 -12.734203 3 C s
43 12.268251 2 C s 198 -7.496069 8 N s
40 7.394890 2 C px 103 -7.382914 4 N py
97 6.877451 4 N s 235 -6.712615 10 C py
72 5.883670 3 C s 74 5.758507 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710205D-01
MO Center= 3.9D-01, 8.5D-03, -2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.226121 2 C pz 201 1.145493 8 N pz
240 -1.076077 10 C pz 17 -1.067626 1 C pz
154 0.971632 6 C dyz 236 -0.802292 10 C pz
305 -0.793005 14 H s 295 0.787052 13 H s
251 0.672275 10 C dyz 71 -0.656041 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.777857D-01
MO Center= 3.4D-01, 1.2D+00, -1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.095915 4 N pz 100 -1.156216 4 N pz
42 1.101375 2 C pz 75 -1.064080 3 C pz
71 -1.026741 3 C pz 143 -0.898264 6 C pz
236 -0.756350 10 C pz 13 -0.740391 1 C pz
201 0.732461 8 N pz 96 0.679823 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918622D-01
MO Center= 4.6D-01, 6.4D-01, -2.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.431837 8 N s 101 14.271618 4 N s
68 -9.867342 3 C s 103 -8.782451 4 N py
97 -8.133281 4 N s 233 5.935497 10 C s
45 -5.846864 2 C py 199 5.411211 8 N px
119 5.355425 5 H s 70 5.231144 3 C py
Vector 123 Occ=0.000000D+00 E= 8.106684D-01
MO Center= 1.3D-01, -3.1D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.751735 1 C s 43 -4.945776 2 C s
10 -2.962926 1 C s 39 2.757417 2 C s
44 2.546904 2 C px 101 -2.459433 4 N s
237 2.422638 10 C s 97 1.948084 4 N s
233 -1.867810 10 C s 40 -1.709039 2 C px
Vector 124 Occ=0.000000D+00 E= 8.120861D-01
MO Center= -2.0D-01, 4.5D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.967011 1 C s 43 -15.944795 2 C s
39 9.560872 2 C s 10 -9.415021 1 C s
44 8.212296 2 C px 237 8.082324 10 C s
101 -7.610125 4 N s 97 6.146811 4 N s
233 -5.953714 10 C s 136 -5.486119 6 C s
Vector 125 Occ=0.000000D+00 E= 8.336898D-01
MO Center= -1.6D+00, 2.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.779189 2 C pz 249 0.744551 10 C dxz
84 0.740530 3 C dxz 233 -0.697424 10 C s
86 0.613309 3 C dyz 152 0.566638 6 C dxz
310 -0.521143 14 H py 300 0.501210 13 H py
101 -0.498430 4 N s 291 -0.496362 12 H pz
Vector 126 Occ=0.000000D+00 E= 8.406936D-01
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.349413 2 C s 233 -10.793973 10 C s
140 -6.281643 6 C s 14 6.247396 1 C s
10 -4.899406 1 C s 97 4.632525 4 N s
73 4.286798 3 C px 41 -3.868162 2 C py
169 -3.820529 7 O s 200 3.814823 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584661D-01
MO Center= -2.8D-01, 6.0D-01, 1.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.862518 1 C s 69 -6.950202 3 C px
39 -6.532928 2 C s 138 5.985912 6 C py
234 5.541874 10 C px 198 5.482843 8 N s
41 -5.017864 2 C py 98 -4.541592 4 N px
40 4.174860 2 C px 43 4.068742 2 C s
Vector 128 Occ=0.000000D+00 E= 8.930986D-01
MO Center= -6.9D-01, 2.5D-01, 1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.914566 6 C dxz 100 0.879416 4 N pz
194 -0.834644 8 N s 10 0.721537 1 C s
249 -0.643578 10 C dxz 104 -0.637694 4 N pz
84 -0.611386 3 C dxz 14 -0.531639 1 C s
291 -0.533617 12 H pz 143 0.392144 6 C pz
Vector 129 Occ=0.000000D+00 E= 9.024438D-01
MO Center= 1.1D-01, -1.1D-01, 7.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.866061 8 N s 10 8.530273 1 C s
97 7.836027 4 N s 266 6.015079 11 O s
262 5.600250 11 O s 235 5.549254 10 C py
233 -4.974573 10 C s 39 -4.565330 2 C s
138 -4.438153 6 C py 234 4.215426 10 C px
Vector 130 Occ=0.000000D+00 E= 9.174715D-01
MO Center= -4.0D-01, -9.4D-02, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.298460 8 N s 14 5.954065 1 C s
138 4.497472 6 C py 43 -4.202757 2 C s
237 4.031947 10 C s 97 -3.665507 4 N s
233 -3.623291 10 C s 40 3.506919 2 C px
234 -3.455346 10 C px 199 3.102909 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470829D-01
MO Center= 8.8D-02, -2.7D-01, -8.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.258030 1 C s 43 -12.956574 2 C s
194 12.328140 8 N s 39 -9.771589 2 C s
234 -8.781021 10 C px 136 -7.671688 6 C s
137 7.512964 6 C px 140 -6.911260 6 C s
44 6.871807 2 C px 10 6.670710 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674093D-01
MO Center= -1.2D+00, 5.2D-01, 8.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.928893 2 C pz 71 -1.516350 3 C pz
86 1.303444 3 C dyz 100 1.096975 4 N pz
236 -0.824126 10 C pz 13 -0.809345 1 C pz
197 0.579781 8 N pz 303 -0.572668 14 H s
293 0.569005 13 H s 17 0.537672 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926348D-01
MO Center= -8.5D-02, 2.4D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.000895 8 N pz 71 1.314445 3 C pz
154 1.308409 6 C dyz 100 -1.100746 4 N pz
13 0.933107 1 C pz 28 -0.899165 1 C dyz
249 -0.897249 10 C dxz 68 0.858171 3 C s
321 -0.798351 15 H pz 303 0.747128 14 H s
Vector 134 Occ=0.000000D+00 E= 9.989965D-01
MO Center= -5.9D-01, 7.0D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.914912 3 C s 97 -10.885874 4 N s
40 -9.389722 2 C px 39 -6.605660 2 C s
234 5.657621 10 C px 41 -5.211317 2 C py
43 5.031969 2 C s 70 -4.947593 3 C py
14 -4.176056 1 C s 169 -4.037659 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019249D+00
MO Center= -6.4D-01, 4.0D-01, 4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.306438 10 C s 10 -8.177050 1 C s
97 -6.852429 4 N s 40 -6.663106 2 C px
136 6.565322 6 C s 69 6.333818 3 C px
41 6.227678 2 C py 68 5.685287 3 C s
235 4.298109 10 C py 102 3.335351 4 N px
Vector 136 Occ=0.000000D+00 E= 1.046984D+00
MO Center= -7.6D-01, 8.1D-02, 7.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.676154 2 C px 10 3.468741 1 C s
233 -3.057882 10 C s 194 2.424953 8 N s
68 -2.325161 3 C s 235 -1.999078 10 C py
39 1.659903 2 C s 251 1.595304 10 C dyz
70 1.530222 3 C py 42 -1.515432 2 C pz
Vector 137 Occ=0.000000D+00 E= 1.048710D+00
MO Center= -1.1D+00, -1.0D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.531879 2 C px 10 8.898685 1 C s
233 -7.711957 10 C s 194 6.266639 8 N s
68 -5.728742 3 C s 235 -4.812703 10 C py
39 4.023241 2 C s 70 4.035104 3 C py
43 -3.574836 2 C s 169 3.415438 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066570D+00
MO Center= 2.7D-01, -2.2D-01, -1.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.772172 1 C pz 100 -1.449520 4 N pz
42 -1.200026 2 C pz 197 -1.104127 8 N pz
168 1.015895 7 O pz 265 0.972491 11 O pz
71 0.858460 3 C pz 172 -0.844595 7 O pz
139 0.838330 6 C pz 152 -0.825758 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094583D+00
MO Center= 4.0D-01, 3.7D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.542195 3 C s 40 -6.470346 2 C px
266 6.028675 11 O s 10 -5.768862 1 C s
70 -5.653455 3 C py 39 -5.487054 2 C s
169 -5.223266 7 O s 238 5.083722 10 C px
140 -4.859035 6 C s 235 4.846198 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105559D+00
MO Center= 3.6D-01, -6.2D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.281325 6 C s 39 -5.967086 2 C s
235 4.214874 10 C py 266 3.430070 11 O s
169 -3.005700 7 O s 141 2.627129 6 C px
196 -2.369814 8 N py 140 -2.334557 6 C s
239 2.226367 10 C py 41 2.175529 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109901D+00
MO Center= -8.6D-01, 1.5D-01, 3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.290497 1 C pz 293 -1.511138 13 H s
303 1.491417 14 H s 100 1.402709 4 N pz
28 -1.328468 1 C dyz 17 -1.068496 1 C pz
265 0.900939 11 O pz 240 0.869336 10 C pz
152 0.842554 6 C dxz 86 -0.803487 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116871D+00
MO Center= 6.3D-01, 2.5D-01, -4.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.538188 10 C s 39 -8.080806 2 C s
235 4.394515 10 C py 40 -4.234628 2 C px
41 4.000095 2 C py 43 -3.736341 2 C s
262 -3.304529 11 O s 10 -3.241786 1 C s
165 2.815874 7 O s 198 -2.655085 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123532D+00
MO Center= -2.1D-02, 6.3D-01, 7.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.166730 1 C pz 168 -1.098905 7 O pz
84 1.058284 3 C dxz 100 -1.034807 4 N pz
26 1.013685 1 C dxz 86 -0.929647 3 C dyz
42 -0.846997 2 C pz 46 0.788060 2 C pz
304 0.776430 14 H s 294 -0.749329 13 H s
Vector 144 Occ=0.000000D+00 E= 1.135496D+00
MO Center= -4.5D-02, -2.1D-01, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.490263 3 C s 43 6.423122 2 C s
41 -5.832688 2 C py 233 -5.677799 10 C s
39 -5.262303 2 C s 235 -5.192058 10 C py
70 -4.762954 3 C py 136 4.469970 6 C s
14 -4.127667 1 C s 99 4.019765 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140527D+00
MO Center= -1.9D-01, -1.0D+00, 1.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.348390 10 C s 136 9.195326 6 C s
194 -8.376828 8 N s 97 -8.093545 4 N s
266 -5.182568 11 O s 39 -4.871700 2 C s
137 -4.503675 6 C px 196 -3.655687 8 N py
43 3.510721 2 C s 41 3.486882 2 C py
Vector 146 Occ=0.000000D+00 E= 1.172377D+00
MO Center= 1.1D+00, 7.7D-02, -6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.433482 7 O pz 240 -1.335647 10 C pz
197 1.301461 8 N pz 139 -1.196901 6 C pz
46 1.164266 2 C pz 13 0.989659 1 C pz
172 -0.977530 7 O pz 100 0.956710 4 N pz
143 0.924475 6 C pz 249 -0.781759 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180125D+00
MO Center= 1.1D+00, 4.0D-02, -9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.195623 2 C s 43 5.477305 2 C s
41 5.089810 2 C py 233 -4.397125 10 C s
194 4.327700 8 N s 69 4.227218 3 C px
73 3.660399 3 C px 169 -3.612734 7 O s
142 -3.459010 6 C py 102 3.344463 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189942D+00
MO Center= -6.4D-01, 3.0D-01, 8.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.021680 1 C s 43 -19.345881 2 C s
136 -9.696150 6 C s 237 8.855684 10 C s
39 8.750423 2 C s 44 8.104297 2 C px
10 7.722785 1 C s 97 7.542598 4 N s
165 6.972235 7 O s 233 -6.729092 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190444D+00
MO Center= -1.0D+00, -1.1D+00, 3.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.169933 1 C s 43 -4.146316 2 C s
13 2.480463 1 C pz 237 1.923349 10 C s
44 1.816540 2 C px 136 -1.802033 6 C s
97 1.688452 4 N s 42 -1.626757 2 C pz
265 -1.564421 11 O pz 39 1.556363 2 C s
Vector 150 Occ=0.000000D+00 E= 1.216397D+00
MO Center= -1.9D-01, 3.2D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.474536 2 C s 14 20.865507 1 C s
136 11.201954 6 C s 237 10.442175 10 C s
44 9.480394 2 C px 97 -8.294506 4 N s
194 -7.210957 8 N s 233 6.812216 10 C s
10 5.889819 1 C s 262 -5.369742 11 O s
Vector 151 Occ=0.000000D+00 E= 1.230037D+00
MO Center= -1.1D+00, -3.5D-01, 7.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.514461 2 C s 233 14.358308 10 C s
14 -12.496025 1 C s 10 -9.072989 1 C s
44 -7.089855 2 C px 41 6.943162 2 C py
235 6.969922 10 C py 237 -6.585967 10 C s
40 -5.459790 2 C px 238 5.036372 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234080D+00
MO Center= -9.4D-01, 1.5D-01, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.117153 2 C s 39 3.796583 2 C s
14 -3.382319 1 C s 233 -3.022984 10 C s
136 -2.276512 6 C s 44 -1.827862 2 C px
237 -1.756368 10 C s 57 1.613457 2 C dyz
97 1.613652 4 N s 68 -1.585145 3 C s
Vector 153 Occ=0.000000D+00 E= 1.239109D+00
MO Center= -4.0D-01, 8.0D-02, 7.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.016135 2 C s 39 19.389474 2 C s
14 -17.158051 1 C s 233 -15.645362 10 C s
136 -13.022049 6 C s 97 9.505844 4 N s
44 -8.896800 2 C px 237 -8.871590 10 C s
68 -6.886443 3 C s 70 6.628585 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256066D+00
MO Center= -7.0D-01, 2.0D-01, 4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.139612 10 C s 39 9.816519 2 C s
43 -7.135098 2 C s 68 -6.021500 3 C s
14 5.917618 1 C s 41 -5.215942 2 C py
235 -4.477028 10 C py 44 3.954337 2 C px
64 3.454918 3 C s 97 -3.329121 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276082D+00
MO Center= -6.7D-01, 7.1D-01, 6.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.545894 3 C s 39 -12.553222 2 C s
70 -10.655252 3 C py 194 -10.372183 8 N s
40 -9.925397 2 C px 41 -9.608614 2 C py
101 -9.168888 4 N s 97 -9.010281 4 N s
234 6.354579 10 C px 98 6.123940 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281434D+00
MO Center= -6.3D-01, -1.3D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.922106 2 C s 43 6.623706 2 C s
136 -6.561409 6 C s 262 -6.229395 11 O s
97 -6.014957 4 N s 233 6.039859 10 C s
69 5.914403 3 C px 98 5.883049 4 N px
140 -5.743605 6 C s 238 5.660973 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303064D+00
MO Center= -1.0D+00, -5.0D-02, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.168957 1 C pz 55 1.618807 2 C dxz
57 -1.307086 2 C dyz 304 1.153894 14 H s
294 -1.059635 13 H s 210 0.815326 8 N dxz
251 -0.816977 10 C dyz 86 0.734121 3 C dyz
28 0.713446 1 C dyz 291 -0.709955 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313698D+00
MO Center= -7.2D-01, -2.2D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.873896 2 C s 136 -10.313423 6 C s
233 9.413443 10 C s 194 7.326474 8 N s
68 -5.528053 3 C s 196 5.093266 8 N py
235 -4.929529 10 C py 262 -4.504604 11 O s
43 4.049850 2 C s 70 3.782671 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340930D+00
MO Center= -5.7D-01, 3.9D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.544433 10 C s 43 10.964683 2 C s
68 -8.365979 3 C s 41 7.347637 2 C py
136 -5.911600 6 C s 165 5.444683 7 O s
14 -5.229367 1 C s 103 -4.672144 4 N py
44 -4.343602 2 C px 69 4.323008 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351940D+00
MO Center= 1.1D-01, 1.4D-01, -8.1D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.125239 2 C s 138 -5.507242 6 C py
69 4.873893 3 C px 41 4.730476 2 C py
99 -4.694997 4 N py 137 4.385548 6 C px
199 -4.352877 8 N px 98 4.212202 4 N px
233 -4.173527 10 C s 10 -3.829926 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373371D+00
MO Center= -2.6D-01, -4.6D-02, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.291289 1 C dyz 136 1.336600 6 C s
26 -1.235951 1 C dxz 212 -1.234464 8 N dyz
43 -1.191480 2 C s 262 1.065592 11 O s
46 -1.028938 2 C pz 235 0.963502 10 C py
17 0.950904 1 C pz 210 -0.871314 8 N dxz
Vector 162 Occ=0.000000D+00 E= 1.379999D+00
MO Center= -2.9D-01, 5.7D-01, 2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.665009 6 C s 43 -9.104152 2 C s
262 7.797015 11 O s 233 6.764408 10 C s
235 6.639700 10 C py 68 -5.053724 3 C s
14 4.896454 1 C s 165 -4.538352 7 O s
40 -4.160083 2 C px 39 3.934490 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397376D+00
MO Center= 4.2D-01, 9.7D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.280599 3 C s 233 -9.079773 10 C s
119 -6.146083 5 H s 102 5.557802 4 N px
195 -5.379976 8 N px 234 -4.101283 10 C px
199 -3.727212 8 N px 98 3.360427 4 N px
64 -3.342688 3 C s 103 3.349252 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412606D+00
MO Center= -2.9D-01, -3.4D-01, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.735357 6 C s 39 7.441575 2 C s
68 -7.465037 3 C s 43 -6.108597 2 C s
137 -5.429390 6 C px 262 -5.159362 11 O s
235 -4.864639 10 C py 216 -4.681044 9 H s
165 3.997873 7 O s 69 -3.967475 3 C px
Vector 165 Occ=0.000000D+00 E= 1.425967D+00
MO Center= -1.9D+00, -7.9D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.595656 1 C dyz 13 2.575928 1 C pz
293 -2.558014 13 H s 303 2.569539 14 H s
9 1.743780 1 C pz 304 1.745030 14 H s
294 -1.675023 13 H s 301 1.447785 13 H pz
311 1.399881 14 H pz 305 -1.048552 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446776D+00
MO Center= -5.5D-01, -5.3D-03, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.235931 2 C s 233 4.611750 10 C s
216 -4.588317 9 H s 14 -4.152530 1 C s
45 -3.796717 2 C py 198 3.687578 8 N s
68 3.496775 3 C s 195 3.492292 8 N px
136 -3.384046 6 C s 39 -3.286982 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455078D+00
MO Center= -2.8D-01, 2.4D-01, 2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.113099 2 C px 136 11.385356 6 C s
39 9.197497 2 C s 97 8.961278 4 N s
68 -7.473594 3 C s 235 -7.468293 10 C py
70 7.270952 3 C py 194 6.381230 8 N s
266 -6.109144 11 O s 233 5.980035 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468638D+00
MO Center= -7.5D-01, 7.7D-03, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.971639 3 C s 136 8.882378 6 C s
101 -8.033780 4 N s 39 -6.620346 2 C s
10 5.506103 1 C s 97 -5.245312 4 N s
233 4.902775 10 C s 195 -3.872891 8 N px
41 -3.834516 2 C py 64 -3.681971 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480708D+00
MO Center= -2.6D-01, 3.1D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.999406 2 C dyz 26 1.879325 1 C dxz
28 -1.843557 1 C dyz 84 1.664676 3 C dxz
86 1.445680 3 C dyz 55 1.389366 2 C dxz
113 1.217622 4 N dxz 212 -0.821356 8 N dyz
14 0.721694 1 C s 291 0.720081 12 H pz
Vector 170 Occ=0.000000D+00 E= 1.486378D+00
MO Center= -7.2D-01, 8.5D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.059647 1 C s 43 -7.858691 2 C s
10 7.373685 1 C s 39 6.333784 2 C s
136 -6.362748 6 C s 74 6.052614 3 C py
103 -5.762975 4 N py 68 -5.392894 3 C s
70 5.107832 3 C py 119 4.921832 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492500D+00
MO Center= -1.6D-01, 1.8D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.166952 1 C dyz 293 1.997155 13 H s
303 -1.988493 14 H s 13 -1.570971 1 C pz
26 1.435892 1 C dxz 210 -1.277712 8 N dxz
57 -1.170269 2 C dyz 251 -1.088285 10 C dyz
295 -1.035147 13 H s 305 1.023880 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510966D+00
MO Center= -1.2D+00, 2.2D-01, 6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.731986 2 C s 233 -14.092766 10 C s
68 -13.994260 3 C s 10 -12.830043 1 C s
195 -5.814909 8 N px 40 5.228086 2 C px
198 4.834891 8 N s 6 4.420560 1 C s
29 4.159901 1 C dzz 70 4.047058 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519779D+00
MO Center= 2.0D-01, 3.1D-01, 1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.247583 1 C dxz 303 -1.532615 14 H s
293 1.464939 13 H s 212 -1.365890 8 N dyz
84 -1.320036 3 C dxz 115 1.311189 4 N dyz
13 -1.216687 1 C pz 152 -1.194243 6 C dxz
294 1.015008 13 H s 55 1.004862 2 C dxz
Vector 174 Occ=0.000000D+00 E= 1.522975D+00
MO Center= 1.2D-01, -3.5D-01, -9.0D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.768210 2 C s 198 -11.656213 8 N s
68 -11.487616 3 C s 97 8.755444 4 N s
101 7.670975 4 N s 194 -7.176450 8 N s
40 6.422368 2 C px 138 -5.921384 6 C py
70 5.368265 3 C py 14 4.939569 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533558D+00
MO Center= 6.3D-01, 3.6D-01, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.768564 6 C s 137 -12.235069 6 C px
165 11.107373 7 O s 97 -9.878988 4 N s
101 -8.500155 4 N s 194 -8.344982 8 N s
68 7.556484 3 C s 195 6.676590 8 N px
99 6.475531 4 N py 132 -5.797597 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565705D+00
MO Center= -1.7D-01, 4.1D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.413880 4 N px 41 8.217737 2 C py
233 8.077061 10 C s 69 7.881097 3 C px
235 6.032714 10 C py 138 -5.478699 6 C py
14 -4.706522 1 C s 140 4.346870 6 C s
40 -3.928712 2 C px 99 -3.840903 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591724D+00
MO Center= -1.1D+00, 6.5D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.252872 8 N s 98 -6.086713 4 N px
234 -6.008823 10 C px 41 5.430316 2 C py
140 -4.440206 6 C s 40 4.409196 2 C px
195 -4.137132 8 N px 165 -3.998017 7 O s
64 -3.826258 3 C s 262 -3.809988 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619113D+00
MO Center= -8.2D-01, 3.3D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.199704 10 C s 10 -3.990594 1 C s
40 -3.988649 2 C px 235 3.786478 10 C py
14 3.765665 1 C s 39 -3.609941 2 C s
68 3.163561 3 C s 262 3.096202 11 O s
27 2.433772 1 C dyy 6 2.409191 1 C s
Vector 179 Occ=0.000000D+00 E= 1.619764D+00
MO Center= -7.4D-01, 3.3D-01, -2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.142084 10 C s 39 -4.851187 2 C s
40 -4.385011 2 C px 235 4.380505 10 C py
68 3.885393 3 C s 10 -3.741044 1 C s
262 3.623365 11 O s 14 3.498481 1 C s
229 -2.253324 10 C s 119 2.209417 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637546D+00
MO Center= -1.1D+00, -2.6D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.893445 2 C s 233 -16.729219 10 C s
68 -15.939820 3 C s 235 -13.196804 10 C py
40 12.844758 2 C px 262 -11.811529 11 O s
194 10.849187 8 N s 198 8.147304 8 N s
234 -7.462107 10 C px 196 6.648531 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675939D+00
MO Center= -2.8D-01, 3.3D-01, 2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.382682 1 C s 43 -12.433813 2 C s
237 7.531021 10 C s 99 6.513513 4 N py
140 -6.075820 6 C s 137 -5.926505 6 C px
44 4.846571 2 C px 196 -4.072192 8 N py
136 4.042157 6 C s 6 3.726736 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739149D+00
MO Center= 1.1D+00, 3.6D-01, -7.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.349343 6 C s 194 -7.237220 8 N s
137 -6.787449 6 C px 97 -6.497710 4 N s
68 6.083437 3 C s 99 5.579002 4 N py
140 4.945690 6 C s 196 -4.572622 8 N py
198 -4.214643 8 N s 14 -4.117590 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775571D+00
MO Center= 5.2D-01, -7.5D-01, -4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.345686 10 C dxz 154 1.298798 6 C dyz
278 1.176126 11 O dxz 183 -1.111478 7 O dyz
57 1.084275 2 C dyz 251 0.858095 10 C dyz
197 0.840659 8 N pz 115 0.703418 4 N dyz
55 -0.605445 2 C dxz 100 -0.593038 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.782348D+00
MO Center= -3.9D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.385282 1 C s 233 -5.599755 10 C s
39 -5.033954 2 C s 195 -4.743797 8 N px
137 4.466963 6 C px 41 -4.114811 2 C py
196 3.624910 8 N py 136 -3.574921 6 C s
215 3.569618 9 H s 194 3.326649 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786670D+00
MO Center= 2.3D-01, -1.1D-01, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.557404 2 C s 233 -7.963777 10 C s
196 6.548324 8 N py 235 -5.828633 10 C py
98 4.874525 4 N px 215 4.271685 9 H s
64 4.244712 3 C s 85 3.693376 3 C dyy
216 3.656089 9 H s 10 -3.480542 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835203D+00
MO Center= 3.4D-01, -1.2D-01, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.672709 10 C px 41 -5.895752 2 C py
195 5.894404 8 N px 138 5.782434 6 C py
14 -5.654753 1 C s 43 5.657672 2 C s
196 4.737672 8 N py 233 -3.988417 10 C s
235 -3.896701 10 C py 69 -3.793795 3 C px
Vector 187 Occ=0.000000D+00 E= 1.850921D+00
MO Center= 3.9D-01, -3.5D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.280793 8 N s 97 -5.618604 4 N s
43 -4.049448 2 C s 14 3.420573 1 C s
233 -3.054302 10 C s 41 -2.507614 2 C py
216 -2.373520 9 H s 200 -2.206155 8 N py
190 -2.101027 8 N s 213 -2.062151 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928063D+00
MO Center= -6.8D-01, 7.1D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.740216 1 C s 194 6.723143 8 N s
97 -4.884737 4 N s 41 4.727535 2 C py
14 4.549583 1 C s 56 3.868998 2 C dyy
82 -3.741084 3 C dxx 69 3.607887 3 C px
43 -3.301160 2 C s 6 -3.115880 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985519D+00
MO Center= 7.8D-01, -2.5D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.152119 6 C dyz 249 1.924932 10 C dxz
57 -1.741672 2 C dyz 210 1.684004 8 N dxz
113 -1.412305 4 N dxz 84 -1.330030 3 C dxz
183 -1.088619 7 O dyz 212 0.882283 8 N dyz
86 -0.702961 3 C dyz 278 -0.705965 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011043D+00
MO Center= 8.0D-01, 6.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.149840 4 N s 194 9.647487 8 N s
68 -7.775176 3 C s 233 -7.212301 10 C s
39 7.169572 2 C s 136 -5.404953 6 C s
14 4.843786 1 C s 137 4.704560 6 C px
101 -4.232501 4 N s 93 -3.994108 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039012D+00
MO Center= 3.1D-01, 4.1D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.146068 8 N s 14 9.500915 1 C s
43 -8.883448 2 C s 97 -6.349348 4 N s
198 -4.878474 8 N s 237 4.582113 10 C s
85 3.296787 3 C dyy 44 3.266026 2 C px
41 -3.060679 2 C py 138 2.857450 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069427D+00
MO Center= 8.5D-02, -6.8D-02, -9.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.373634 8 N s 97 16.572040 4 N s
68 -14.083238 3 C s 136 -10.137627 6 C s
40 10.011992 2 C px 39 9.953281 2 C s
137 7.479864 6 C px 233 -6.750636 10 C s
70 6.499346 3 C py 235 -6.140121 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086846D+00
MO Center= 1.7D+00, -5.2D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.410180 6 C dxz 181 1.957420 7 O dxz
168 -1.183596 7 O pz 251 1.016450 10 C dyz
115 -0.803007 4 N dyz 280 0.717519 11 O dyz
194 -0.642130 8 N s 278 0.551816 11 O dxz
265 0.518694 11 O pz 55 -0.515012 2 C dxz
Vector 194 Occ=0.000000D+00 E= 2.125689D+00
MO Center= -2.4D-01, -1.1D+00, 6.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.604402 10 C dyz 280 1.779275 11 O dyz
55 -1.568869 2 C dxz 152 -1.375994 6 C dxz
26 -1.352965 1 C dxz 265 1.237037 11 O pz
212 -1.132746 8 N dyz 249 1.095579 10 C dxz
278 0.886166 11 O dxz 181 -0.873420 7 O dxz
Vector 195 Occ=0.000000D+00 E= 2.133390D+00
MO Center= 1.8D-01, 8.6D-01, 6.3D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.078156 4 N s 198 -6.667013 8 N s
97 -6.113576 4 N s 68 -6.002283 3 C s
233 6.019011 10 C s 83 -5.420215 3 C dxy
313 -4.600074 15 H s 118 3.723156 5 H s
112 -3.686910 4 N dxy 85 3.281637 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285780D+00
MO Center= 9.3D-01, 1.2D-01, -6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.722199 2 C s 118 5.432342 5 H s
136 -5.381999 6 C s 215 5.295074 9 H s
137 4.276681 6 C px 14 -4.110988 1 C s
194 4.076614 8 N s 211 -3.994378 8 N dyy
101 3.945990 4 N s 150 3.819929 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328184D+00
MO Center= -4.7D-02, -5.6D-01, -2.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.361168 9 H s 248 6.003194 10 C dxy
209 4.184947 8 N dxy 137 4.081278 6 C px
53 -3.696295 2 C dxx 165 -3.640937 7 O s
195 -3.567207 8 N px 56 3.214828 2 C dyy
198 2.766466 8 N s 196 2.624432 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355289D+00
MO Center= 6.2D-01, -1.2D-02, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.774778 8 N s 233 -5.116216 10 C s
118 -4.750379 5 H s 190 -4.408518 8 N s
208 -3.879691 8 N dxx 313 3.697793 15 H s
211 -3.568037 8 N dyy 40 3.219939 2 C px
83 3.091214 3 C dxy 215 3.054425 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408104D+00
MO Center= 4.8D-01, 3.7D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.040520 3 C s 118 3.837235 5 H s
111 -3.671694 4 N dxx 85 3.512091 3 C dyy
68 -3.371377 3 C s 39 3.120187 2 C s
93 -2.925490 4 N s 153 2.930619 6 C dyy
114 -2.858366 4 N dyy 53 -2.775326 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552229D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.330385 13 H s 303 -2.314777 14 H s
13 -1.488639 1 C pz 17 1.205584 1 C pz
292 -0.940479 13 H s 302 0.935920 14 H s
295 -0.914665 13 H s 305 0.919134 14 H s
9 -0.695576 1 C pz 67 0.613523 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598035D+00
MO Center= 5.2D-01, -5.7D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.949844 2 C s 165 5.741323 7 O s
43 -4.930842 2 C s 14 4.645770 1 C s
262 -3.845406 11 O s 68 -3.281567 3 C s
250 3.141938 10 C dyy 166 -2.996333 7 O px
194 2.963213 8 N s 151 2.920314 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614975D+00
MO Center= 3.0D-01, -7.7D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.419291 11 O s 264 3.747321 11 O py
235 3.584012 10 C py 151 -3.153611 6 C dxy
43 -2.580680 2 C s 248 -2.523718 10 C dxy
247 -2.462180 10 C dxx 229 -2.408942 10 C s
101 2.255585 4 N s 233 -2.200027 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638592D+00
MO Center= 6.9D-01, -4.4D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.317103 11 O s 165 -6.275945 7 O s
235 6.047299 10 C py 194 -4.153321 8 N s
137 3.889984 6 C px 40 -3.509134 2 C px
264 3.361731 11 O py 39 -3.340619 2 C s
43 -3.251313 2 C s 151 2.998252 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715567D+00
MO Center= 1.2D+00, -3.9D-01, -8.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.644614 7 O s 14 -7.672450 1 C s
43 6.155629 2 C s 262 5.058878 11 O s
166 -4.637266 7 O px 132 -4.544267 6 C s
137 -4.533881 6 C px 194 -4.154565 8 N s
237 -3.588968 10 C s 44 -3.541560 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733177D+00
MO Center= -2.4D-01, 1.0D-01, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.221065 2 C pz 38 1.028304 2 C pz
26 -0.910285 1 C dxz 135 0.873825 6 C pz
232 0.813599 10 C pz 293 -0.806899 13 H s
303 0.799701 14 H s 34 -0.795016 2 C pz
240 -0.690183 10 C pz 131 -0.662755 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778901D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.602849 11 O s 194 4.458657 8 N s
283 -4.304162 12 H s 39 -3.651422 2 C s
165 -3.448611 7 O s 97 3.324768 4 N s
12 2.819302 1 C py 137 2.797060 6 C px
233 -2.733263 10 C s 238 2.664417 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832468D+00
MO Center= 1.9D-01, 7.3D-01, -1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283044 6 C pz 293 -1.233639 13 H s
303 1.193295 14 H s 67 1.171129 3 C pz
13 0.937805 1 C pz 131 0.843315 6 C pz
63 -0.827423 3 C pz 139 0.604121 6 C pz
181 -0.565566 7 O dxz 113 0.524313 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909729D+00
MO Center= -5.1D-01, -5.5D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593382 10 C pz 303 -1.318439 14 H s
293 1.275807 13 H s 13 -1.158296 1 C pz
228 -1.036477 10 C pz 236 -0.820712 10 C pz
135 -0.788687 6 C pz 42 0.682926 2 C pz
57 0.622305 2 C dyz 280 -0.592350 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948073D+00
MO Center= -4.3D-01, 5.2D-01, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.442565 2 C pz 86 0.953828 3 C dyz
34 -0.936833 2 C pz 67 -0.885531 3 C pz
135 -0.823397 6 C pz 63 0.590653 3 C pz
139 0.578221 6 C pz 251 -0.575548 10 C dyz
42 -0.529588 2 C pz 131 0.527321 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965506D+00
MO Center= -7.5D-01, 6.1D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.529576 1 C s 43 -4.558962 2 C s
313 -3.813151 15 H s 140 -3.548894 6 C s
97 3.132141 4 N s 70 2.875730 3 C py
165 -2.865434 7 O s 198 -2.874560 8 N s
266 2.845559 11 O s 136 -2.793576 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032966D+00
MO Center= 3.0D-01, 5.1D-02, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.898078 8 N s 215 3.733118 9 H s
118 -3.529312 5 H s 196 3.110381 8 N py
68 -2.887063 3 C s 99 2.462223 4 N py
266 -2.454849 11 O s 97 2.326704 4 N s
101 -2.317951 4 N s 283 -2.237032 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074421D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.175351 2 C s 68 -8.901808 3 C s
70 5.398048 3 C py 40 5.179702 2 C px
101 4.748041 4 N s 262 -4.657229 11 O s
97 4.625269 4 N s 99 -4.397351 4 N py
14 -4.334791 1 C s 233 -4.185372 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108735D+00
MO Center= -6.6D-01, -2.6D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.338443 12 H s 198 3.033579 8 N s
215 2.995575 9 H s 196 2.948257 8 N py
6 -2.863227 1 C s 10 -2.789554 1 C s
165 2.740729 7 O s 303 2.516440 14 H s
293 2.440215 13 H s 68 2.179077 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131310D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.597177 13 H s 303 -1.350246 14 H s
13 -1.012510 1 C pz 28 1.006044 1 C dyz
80 0.740276 3 C dyz 22 -0.723698 1 C dyz
243 -0.726664 10 C dxz 9 -0.573516 1 C pz
51 -0.553540 2 C dyz 38 0.470878 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170973D+00
MO Center= -1.3D+00, 3.9D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.424941 1 C dxz 303 -1.375666 14 H s
293 1.305772 13 H s 13 -1.054075 1 C pz
20 -0.893040 1 C dxz 28 0.863122 1 C dyz
80 -0.838320 3 C dyz 9 -0.695658 1 C pz
17 0.614200 1 C pz 49 0.591193 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194523D+00
MO Center= 2.7D-01, 1.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.678015 7 O s 68 4.998978 3 C s
97 -4.019005 4 N s 233 3.846702 10 C s
101 -2.896430 4 N s 40 -2.687538 2 C px
64 -2.700732 3 C s 14 2.574316 1 C s
99 2.527806 4 N py 82 -2.407640 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199090D+00
MO Center= -1.3D+00, 2.9D-01, 9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.712970 1 C s 68 2.543930 3 C s
64 -2.364648 3 C s 10 1.999898 1 C s
85 -1.919680 3 C dyy 43 -1.894300 2 C s
165 -1.879313 7 O s 233 1.837228 10 C s
262 1.835730 11 O s 6 -1.698386 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229752D+00
MO Center= -3.3D-01, 2.7D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.009266 6 C dyz 78 -0.845509 3 C dxz
28 0.724687 1 C dyz 26 0.675090 1 C dxz
245 -0.659217 10 C dyz 20 -0.623522 1 C dxz
146 0.564320 6 C dxz 57 -0.551054 2 C dyz
154 -0.514115 6 C dyz 293 0.478272 13 H s
Vector 219 Occ=0.000000D+00 E= 3.237822D+00
MO Center= 1.1D+00, 2.9D-01, -7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.931927 7 O s 43 4.707671 2 C s
137 -3.999064 6 C px 68 -3.521493 3 C s
194 -3.303761 8 N s 39 2.768178 2 C s
140 -2.619888 6 C s 238 2.553167 10 C px
179 -2.302379 7 O dxx 182 -2.188462 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254879D+00
MO Center= -8.3D-01, -1.7D-01, 5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.113688 11 O s 43 -3.674467 2 C s
14 3.353555 1 C s 68 2.840567 3 C s
136 2.630308 6 C s 235 2.510025 10 C py
194 -2.494967 8 N s 196 -2.277936 8 N py
266 -2.101532 11 O s 41 -2.034602 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290455D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.472987 6 C dyz 154 -1.256933 6 C dyz
51 -0.601073 2 C dyz 146 -0.595857 6 C dxz
78 0.502927 3 C dxz 84 -0.494044 3 C dxz
245 0.407028 10 C dyz 100 0.399149 4 N pz
96 0.381316 4 N pz 57 0.377797 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311816D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.950705 11 O s 68 -4.133721 3 C s
43 3.878114 2 C s 14 -3.358892 1 C s
101 3.022299 4 N s 40 2.495493 2 C px
233 -2.411898 10 C s 10 2.167367 1 C s
266 -2.016929 11 O s 70 1.844551 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324821D+00
MO Center= -4.5D-01, 7.8D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.491556 2 C s 313 -3.520959 15 H s
136 -3.376351 6 C s 97 3.284598 4 N s
85 2.546029 3 C dyy 233 -2.526283 10 C s
53 -2.478737 2 C dxx 10 -2.188237 1 C s
165 2.193121 7 O s 35 -2.160286 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340929D+00
MO Center= -1.4D+00, -3.0D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.682679 11 O s 40 -7.027121 2 C px
39 -5.536126 2 C s 235 5.431053 10 C py
10 -5.312783 1 C s 165 -3.952066 7 O s
14 -2.782814 1 C s 293 2.448921 13 H s
303 2.374215 14 H s 194 -2.270655 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364172D+00
MO Center= 6.6D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.537738 6 C dxz 152 -1.037815 6 C dxz
78 0.870577 3 C dxz 262 -0.505251 11 O s
9 -0.438165 1 C pz 49 0.438366 2 C dxz
84 -0.425363 3 C dxz 303 -0.420953 14 H s
57 0.416751 2 C dyz 243 0.412385 10 C dxz
Vector 226 Occ=0.000000D+00 E= 3.375400D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.606695 10 C dyz 251 -1.057697 10 C dyz
84 0.773765 3 C dxz 78 -0.737058 3 C dxz
26 0.483294 1 C dxz 28 -0.404026 1 C dyz
46 -0.373884 2 C pz 146 0.373952 6 C dxz
80 0.369945 3 C dyz 20 -0.347277 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404087D+00
MO Center= -3.7D-01, -2.6D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.669000 10 C dxz 243 1.564022 10 C dxz
80 0.912592 3 C dyz 42 -0.850100 2 C pz
154 0.647527 6 C dyz 86 -0.559025 3 C dyz
197 0.561082 8 N pz 233 0.482993 10 C s
46 0.469819 2 C pz 55 0.466429 2 C dxz
Vector 228 Occ=0.000000D+00 E= 3.430550D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.660079 4 N px 39 3.773168 2 C s
69 3.528997 3 C px 97 -3.180264 4 N s
234 -2.387912 10 C px 138 -2.343255 6 C py
195 -2.280338 8 N px 313 -1.795689 15 H s
64 1.715288 3 C s 41 1.697136 2 C py
Vector 229 Occ=0.000000D+00 E= 3.434387D+00
MO Center= 5.6D-02, -4.2D-01, -5.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.996894 10 C s 10 -6.245770 1 C s
40 -6.195717 2 C px 235 4.976259 10 C py
41 4.371096 2 C py 69 3.608333 3 C px
43 3.525914 2 C s 14 -3.334406 1 C s
39 -2.716226 2 C s 237 -2.599955 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474152D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.964534 3 C s 10 -7.707738 1 C s
40 -6.038332 2 C px 43 5.955586 2 C s
14 -4.979832 1 C s 41 -4.190009 2 C py
11 -3.859686 1 C px 70 -3.538138 3 C py
44 -3.249211 2 C px 237 -3.068842 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493740D+00
MO Center= -1.9D+00, 6.2D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.645315 1 C dxz 9 -1.366830 1 C pz
42 -0.967395 2 C pz 22 0.930463 1 C dyz
20 -0.883777 1 C dxz 28 -0.697925 1 C dyz
251 0.638566 10 C dyz 5 0.593419 1 C pz
245 -0.585813 10 C dyz 303 -0.588297 14 H s
Vector 232 Occ=0.000000D+00 E= 3.558239D+00
MO Center= -2.7D-01, 7.3D-02, 5.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.047126 2 C px 97 3.935763 4 N s
39 3.557410 2 C s 43 3.381949 2 C s
70 3.005212 3 C py 10 2.903682 1 C s
198 -2.861975 8 N s 138 -2.554679 6 C py
262 -2.354065 11 O s 151 2.291191 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559780D+00
MO Center= -1.7D+00, 3.3D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.679335 13 H s 13 -2.313424 1 C pz
9 -2.250071 1 C pz 28 2.197007 1 C dyz
303 -1.948679 14 H s 43 -1.369606 2 C s
39 -1.357807 2 C s 55 -1.318734 2 C dxz
97 -1.191414 4 N s 40 -1.124732 2 C px
Vector 234 Occ=0.000000D+00 E= 3.564449D+00
MO Center= 9.3D-02, 6.8D-01, 4.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.419388 6 C s 233 3.370355 10 C s
68 2.691617 3 C s 138 2.272510 6 C py
101 -2.023167 4 N s 151 -1.952882 6 C dxy
99 1.869877 4 N py 194 1.744100 8 N s
10 -1.693533 1 C s 165 -1.661608 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593302D+00
MO Center= -1.4D-01, 5.7D-02, 9.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.716550 10 C s 235 6.761167 10 C py
41 6.391198 2 C py 262 5.238088 11 O s
40 -4.741415 2 C px 10 -3.664593 1 C s
43 -3.564292 2 C s 136 3.581798 6 C s
196 -3.500274 8 N py 165 -3.299607 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615044D+00
MO Center= -1.2D+00, 2.2D-01, 7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.284387 14 H s 293 -2.054139 13 H s
9 2.004304 1 C pz 28 -1.578999 1 C dyz
55 -1.487647 2 C dxz 26 -1.475111 1 C dxz
49 1.366400 2 C dxz 13 1.301423 1 C pz
311 0.794632 14 H pz 5 -0.761332 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622148D+00
MO Center= -1.3D+00, 2.5D-02, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.793787 1 C s 43 -5.443630 2 C s
10 4.815684 1 C s 39 -3.752741 2 C s
194 3.676162 8 N s 11 2.813670 1 C px
40 2.826406 2 C px 262 -2.722660 11 O s
234 -2.688280 10 C px 237 2.606989 10 C s
Vector 238 Occ=0.000000D+00 E= 3.634961D+00
MO Center= 2.5D-01, 8.3D-01, -7.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.514864 2 C dyz 28 -1.184711 1 C dyz
51 -1.077961 2 C dyz 293 -0.696038 13 H s
123 -0.678792 5 H pz 96 -0.662445 4 N pz
84 0.655439 3 C dxz 13 0.569978 1 C pz
92 0.533951 4 N pz 249 -0.524426 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675657D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.855972 2 C s 68 -5.799540 3 C s
233 5.812195 10 C s 39 5.197373 2 C s
136 -4.198127 6 C s 14 -4.033662 1 C s
41 3.805440 2 C py 195 3.191616 8 N px
70 3.151037 3 C py 194 3.019225 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697675D+00
MO Center= -1.1D-01, -3.2D-02, 7.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.845044 2 C dyz 28 -1.287628 1 C dyz
51 -1.152351 2 C dyz 84 0.860913 3 C dxz
251 0.675404 10 C dyz 293 -0.649553 13 H s
86 0.636891 3 C dyz 303 0.639836 14 H s
249 -0.625045 10 C dxz 193 -0.615421 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710689D+00
MO Center= 1.9D-03, 2.3D-01, 4.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.911110 6 C s 97 -5.587137 4 N s
99 4.665762 4 N py 101 -3.719018 4 N s
137 -3.636697 6 C px 262 -3.432218 11 O s
68 3.058280 3 C s 313 3.021091 15 H s
64 -2.527280 3 C s 118 -2.503488 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753275D+00
MO Center= 2.3D-01, 3.4D-01, -1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.702162 6 C s 196 -3.949572 8 N py
97 -3.904806 4 N s 198 -3.508745 8 N s
137 -3.048880 6 C px 215 -2.972568 9 H s
194 -2.665243 8 N s 248 2.586620 10 C dxy
283 -1.981754 12 H s 165 1.890493 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770659D+00
MO Center= -1.1D+00, 5.5D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.484585 2 C s 165 4.684414 7 O s
40 4.295166 2 C px 14 -3.867035 1 C s
39 3.702304 2 C s 194 -3.261460 8 N s
313 -3.175893 15 H s 137 -3.158604 6 C px
98 2.833215 4 N px 70 2.665655 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801451D+00
MO Center= -2.5D+00, 2.8D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.810299 2 C dxz 288 0.729356 12 H pz
307 0.555474 14 H py 26 0.545140 1 C dxz
297 -0.527725 13 H py 291 -0.510342 12 H pz
310 -0.475560 14 H py 300 0.460727 13 H py
249 -0.415145 10 C dxz 49 -0.408752 2 C dxz
Vector 245 Occ=0.000000D+00 E= 3.810083D+00
MO Center= -4.8D-01, 4.4D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.876075 2 C s 68 -6.695282 3 C s
233 -4.232623 10 C s 195 -3.467433 8 N px
40 2.883831 2 C px 235 -2.752700 10 C py
194 2.685996 8 N s 70 2.516115 3 C py
97 2.213999 4 N s 98 -2.186553 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811548D+00
MO Center= -4.1D-01, 2.6D-01, 3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.601464 2 C s 68 -2.018366 3 C s
55 -1.808653 2 C dxz 233 -1.172486 10 C s
26 -1.015523 1 C dxz 195 -0.973165 8 N px
49 0.906626 2 C dxz 194 0.897630 8 N s
86 -0.889605 3 C dyz 40 0.863467 2 C px
Vector 247 Occ=0.000000D+00 E= 3.841640D+00
MO Center= -8.6D-01, 5.4D-03, 6.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.830515 10 C s 198 -3.847155 8 N s
54 -3.736940 2 C dxy 194 -3.485733 8 N s
234 3.472043 10 C px 41 -3.350405 2 C py
40 -3.201915 2 C px 64 3.148922 3 C s
39 -2.874934 2 C s 195 2.852339 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908113D+00
MO Center= 2.1D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.918060 8 N s 97 7.376896 4 N s
40 7.117434 2 C px 233 -7.012429 10 C s
235 -6.733587 10 C py 39 6.404061 2 C s
262 -5.686083 11 O s 10 5.467129 1 C s
137 5.463138 6 C px 14 5.039662 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925672D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909265 15 H pz 321 -0.777876 15 H pz
80 -0.664936 3 C dyz 86 0.624863 3 C dyz
26 0.572485 1 C dxz 296 0.447511 13 H px
9 -0.444489 1 C pz 306 -0.426344 14 H px
20 -0.407710 1 C dxz 194 -0.367800 8 N s
Vector 250 Occ=0.000000D+00 E= 3.942415D+00
MO Center= -7.3D-01, 2.2D-01, 5.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.672144 6 C s 68 3.480133 3 C s
101 -2.734379 4 N s 165 -2.589882 7 O s
82 -2.405346 3 C dxx 56 2.384542 2 C dyy
234 2.334192 10 C px 153 -2.143252 6 C dyy
43 2.055780 2 C s 53 -1.959467 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967702D+00
MO Center= -4.6D-01, 1.4D-01, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.443082 2 C s 233 -4.120837 10 C s
97 3.569550 4 N s 68 -3.527024 3 C s
198 3.329952 8 N s 136 -3.169027 6 C s
194 2.679976 8 N s 98 -2.310543 4 N px
140 -1.999462 6 C s 196 1.894256 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979258D+00
MO Center= -8.6D-01, 4.9D-01, 5.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.630873 2 C dxz 96 0.629625 4 N pz
197 0.627932 8 N pz 86 0.621105 3 C dyz
318 0.598247 15 H pz 321 -0.581874 15 H pz
193 -0.525583 8 N pz 92 -0.474793 4 N pz
296 -0.467302 13 H px 100 -0.454842 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999829D+00
MO Center= -2.4D-01, 5.2D-01, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.907721 2 C dyz 86 0.842626 3 C dyz
100 0.795061 4 N pz 28 -0.708620 1 C dyz
193 0.698436 8 N pz 55 0.694494 2 C dxz
96 -0.685698 4 N pz 123 0.590073 5 H pz
9 0.549547 1 C pz 189 -0.530711 8 N pz
Vector 254 Occ=0.000000D+00 E= 4.007942D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.721683 2 C s 14 -2.325091 1 C s
136 1.849247 6 C s 40 1.660125 2 C px
11 1.576647 1 C px 233 -1.566813 10 C s
53 -1.482206 2 C dxx 7 1.329910 1 C px
198 -1.221280 8 N s 119 -1.193065 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026867D+00
MO Center= -2.5D-01, 7.4D-01, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.097346 10 C s 39 2.829123 2 C s
83 2.811423 3 C dxy 248 -2.697844 10 C dxy
53 2.649121 2 C dxx 56 -2.409107 2 C dyy
6 -2.159247 1 C s 313 2.047118 15 H s
101 1.854638 4 N s 165 1.853898 7 O s
Vector 256 Occ=0.000000D+00 E= 4.065999D+00
MO Center= 6.7D-01, 1.8D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.180467 8 N pz 100 1.136941 4 N pz
193 -0.822652 8 N pz 96 -0.751057 4 N pz
139 -0.735827 6 C pz 152 0.672800 6 C dxz
220 0.668628 9 H pz 189 0.616540 8 N pz
71 -0.607532 3 C pz 123 0.593219 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097571D+00
MO Center= -2.0D-01, -8.3D-02, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.019291 2 C s 14 3.803488 1 C s
68 -3.259894 3 C s 195 3.103146 8 N px
39 2.965786 2 C s 83 2.404853 3 C dxy
313 2.124150 15 H s 237 2.054100 10 C s
138 1.983430 6 C py 142 1.813829 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109789D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.005039 1 C pz 28 0.967621 1 C dyz
288 0.906174 12 H pz 291 -0.909816 12 H pz
9 -0.600422 1 C pz 22 -0.598902 1 C dyz
42 -0.580220 2 C pz 26 -0.527319 1 C dxz
20 0.523399 1 C dxz 100 -0.456652 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136580D+00
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.607006 15 H s 233 3.466773 10 C s
85 -2.919476 3 C dyy 64 -2.376962 3 C s
119 1.997196 5 H s 200 -1.835835 8 N py
196 -1.721882 8 N py 103 -1.678620 4 N py
216 -1.661398 9 H s 101 -1.650555 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174202D+00
MO Center= -1.9D+00, 3.6D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.858777 2 C py 39 3.232560 2 C s
68 -3.063061 3 C s 70 2.975974 3 C py
54 2.343110 2 C dxy 56 -1.788275 2 C dyy
229 1.659737 10 C s 313 -1.586324 15 H s
69 1.523355 3 C px 262 -1.490486 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182186D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.195832 1 C s 68 -2.245744 3 C s
43 -2.089894 2 C s 10 1.964724 1 C s
41 1.837937 2 C py 97 1.616917 4 N s
194 1.624453 8 N s 82 -1.592960 3 C dxx
12 -1.506960 1 C py 140 -1.498266 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225868D+00
MO Center= -3.2D-02, 4.0D-02, 2.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.611532 2 C s 233 -6.409570 10 C s
194 6.081171 8 N s 68 -5.507074 3 C s
97 5.121176 4 N s 40 3.413104 2 C px
70 2.880310 3 C py 136 -2.869069 6 C s
150 -2.835241 6 C dxx 195 -2.462886 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269624D+00
MO Center= -1.4D-01, 1.7D+00, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.578641 2 C s 69 5.412655 3 C px
41 5.023270 2 C py 68 -4.183713 3 C s
97 -3.043356 4 N s 98 3.004146 4 N px
70 2.474914 3 C py 10 -2.172189 1 C s
102 2.061768 4 N px 233 1.945899 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356217D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.963859 3 C s 233 -4.544724 10 C s
14 4.134838 1 C s 43 -3.337039 2 C s
10 3.121762 1 C s 97 -2.809434 4 N s
54 2.775472 2 C dxy 41 -2.606341 2 C py
237 2.139459 10 C s 83 2.089404 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373568D+00
MO Center= 2.8D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.908917 2 C s 14 -4.632541 1 C s
39 -3.951348 2 C s 35 3.104326 2 C s
68 2.803581 3 C s 136 -2.737344 6 C s
196 2.664779 8 N py 194 2.646555 8 N s
137 2.498538 6 C px 150 -2.357453 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.429001D+00
MO Center= -1.9D-01, 1.0D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.535093 10 C dxy 53 4.146772 2 C dxx
56 -3.699085 2 C dyy 83 3.714429 3 C dxy
140 3.521573 6 C s 10 3.292691 1 C s
98 3.103656 4 N px 6 -2.763464 1 C s
39 2.609626 2 C s 14 -2.545032 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639348D+00
MO Center= -7.2D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.613627 3 C s 97 -4.897515 4 N s
40 -4.107945 2 C px 313 -3.551064 15 H s
10 -3.338160 1 C s 83 -3.222623 3 C dxy
262 3.160570 11 O s 39 -3.041983 2 C s
235 2.854135 10 C py 194 -2.420141 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766229D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.483743 3 C s 53 -3.917908 2 C dxx
10 -3.711814 1 C s 313 -3.710745 15 H s
97 -3.302358 4 N s 85 3.141264 3 C dyy
6 3.054226 1 C s 83 -3.067568 3 C dxy
194 -2.746256 8 N s 7 2.214104 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933118D+00
MO Center= 9.4D-01, 4.6D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.314019 4 N dxz 204 1.137357 8 N dxz
113 -1.053962 4 N dxz 210 -0.878333 8 N dxz
109 -0.779049 4 N dyz 115 0.608555 4 N dyz
206 0.599694 8 N dyz 212 -0.466680 8 N dyz
84 -0.368353 3 C dxz 139 0.300527 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962540D+00
MO Center= 1.1D+00, 1.9D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.865586 6 C s 97 -3.811816 4 N s
194 -2.594887 8 N s 43 -1.848424 2 C s
39 -1.659643 2 C s 132 -1.640241 6 C s
192 1.421562 8 N py 165 -1.321452 7 O s
95 -1.281007 4 N py 112 -1.223140 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985571D+00
MO Center= 7.9D-01, -6.7D-01, -6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.535423 8 N dyz 212 -1.223191 8 N dyz
109 0.627333 4 N dyz 204 -0.618841 8 N dxz
251 0.582634 10 C dyz 265 0.533643 11 O pz
261 -0.523469 11 O pz 210 0.496218 8 N dxz
257 0.432406 11 O pz 164 -0.419700 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994205D+00
MO Center= 1.1D+00, 8.5D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.487979 4 N dyz 115 -1.277476 4 N dyz
164 0.765278 7 O pz 168 -0.698046 7 O pz
152 0.662370 6 C dxz 160 -0.631221 7 O pz
107 0.610846 4 N dxz 86 0.509992 3 C dyz
113 -0.504407 4 N dxz 261 0.347889 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045686D+00
MO Center= -1.0D+00, 1.3D+00, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.701843 8 N s 40 2.686757 2 C px
233 -2.293635 10 C s 66 2.182807 3 C py
97 2.138996 4 N s 37 1.678696 2 C py
64 -1.613622 3 C s 137 1.567587 6 C px
198 1.568061 8 N s 136 -1.455920 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056618D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236948 1 C pz 22 -1.039592 1 C dyz
20 -0.824064 1 C dxz 303 0.795715 14 H s
293 -0.774411 13 H s 204 -0.684920 8 N dxz
298 0.632575 13 H pz 308 0.613451 14 H pz
210 0.608808 8 N dxz 113 -0.585588 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073905D+00
MO Center= 3.6D-01, -5.7D-01, -3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.979100 11 O pz 107 0.850266 4 N dxz
113 -0.820945 4 N dxz 257 -0.782874 11 O pz
164 -0.770643 7 O pz 210 0.720499 8 N dxz
204 -0.711782 8 N dxz 240 -0.684017 10 C pz
265 -0.675727 11 O pz 160 0.617221 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089023D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.032472 4 N s 194 -2.500710 8 N s
138 -2.339486 6 C py 163 -1.240748 7 O py
198 -1.190036 8 N s 167 1.168414 7 O py
43 1.128719 2 C s 103 -1.054188 4 N py
64 -0.988370 3 C s 199 -0.989050 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094570D+00
MO Center= 5.1D-01, -4.4D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.164924 8 N dxz 210 -1.149479 8 N dxz
154 -0.724400 6 C dyz 115 -0.692242 4 N dyz
261 0.695653 11 O pz 109 0.680870 4 N dyz
113 0.623356 4 N dxz 164 -0.624521 7 O pz
249 -0.610854 10 C dxz 107 -0.591543 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123738D+00
MO Center= 7.5D-01, -3.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.090960 8 N dyz 206 1.040986 8 N dyz
152 -0.793005 6 C dxz 261 0.788636 11 O pz
164 0.774726 7 O pz 113 0.745817 4 N dxz
107 -0.739619 4 N dxz 115 0.733512 4 N dyz
109 -0.652907 4 N dyz 55 -0.627435 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164145D+00
MO Center= -1.5D+00, -2.8D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.889908 8 N s 43 3.216607 2 C s
233 -2.892804 10 C s 14 -2.409764 1 C s
54 2.265274 2 C dxy 44 -2.009392 2 C px
237 -1.782004 10 C s 39 -1.527320 2 C s
234 -1.451497 10 C px 8 1.355635 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217722D+00
MO Center= -1.2D+00, -4.1D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.921720 8 N s 56 2.160946 2 C dyy
248 1.633779 10 C dxy 53 -1.501959 2 C dxx
234 -1.504235 10 C px 209 1.294100 8 N dxy
39 -1.179677 2 C s 41 1.167255 2 C py
82 -1.159086 3 C dxx 54 -1.137918 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351867D+00
MO Center= 4.1D-01, 5.1D-01, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.000198 4 N s 68 2.824338 3 C s
14 2.302402 1 C s 54 2.216109 2 C dxy
112 2.025863 4 N dxy 209 1.885490 8 N dxy
140 -1.707112 6 C s 43 -1.607454 2 C s
230 -1.422636 10 C px 138 1.379453 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385053D+00
MO Center= 6.1D-01, 3.5D-01, -3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.929359 1 C s 68 -2.776876 3 C s
112 2.643619 4 N dxy 40 2.423094 2 C px
136 -2.301364 6 C s 39 2.118166 2 C s
83 1.996338 3 C dxy 194 1.777332 8 N s
43 -1.661583 2 C s 140 -1.659566 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448077D+00
MO Center= 6.3D-01, 5.1D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.134697 4 N s 14 -3.454666 1 C s
233 -3.416922 10 C s 43 2.934852 2 C s
40 2.112657 2 C px 85 -1.903407 3 C dyy
65 1.847616 3 C px 94 1.657228 4 N px
140 1.597011 6 C s 313 1.547698 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506841D+00
MO Center= 8.8D-01, 4.1D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.873184 3 C s 111 2.134279 4 N dxx
140 -2.023045 6 C s 82 -1.939815 3 C dxx
64 -1.810803 3 C s 14 1.560103 1 C s
112 -1.565615 4 N dxy 209 -1.565161 8 N dxy
119 -1.513850 5 H s 39 -1.469293 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548204D+00
MO Center= 9.9D-01, -2.3D-01, -6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.429054 4 N s 194 3.288318 8 N s
233 3.120701 10 C s 153 -2.736763 6 C dyy
14 2.581739 1 C s 43 -2.497543 2 C s
229 -2.184577 10 C s 64 -2.155766 3 C s
132 -2.028960 6 C s 208 1.992712 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608030D+00
MO Center= 6.0D-01, -1.2D-01, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.027058 4 N s 198 3.818122 8 N s
101 -3.011050 4 N s 215 2.407674 9 H s
194 -2.254668 8 N s 234 -2.131614 10 C px
118 -2.098634 5 H s 54 1.969593 2 C dxy
41 1.851318 2 C py 85 -1.839518 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758412D+00
MO Center= 8.0D-01, -1.6D-02, -5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515314 6 C dxy 41 3.184884 2 C py
68 -3.025624 3 C s 138 -2.860863 6 C py
234 -2.585571 10 C px 101 2.527022 4 N s
195 -2.311203 8 N px 233 2.202741 10 C s
209 -2.147557 8 N dxy 248 -2.082866 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911539D+00
MO Center= 1.1D+00, 2.7D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.778456 4 N s 151 1.789587 6 C dxy
83 1.655930 3 C dxy 119 -1.431533 5 H s
216 1.419181 9 H s 138 -1.392832 6 C py
112 1.335631 4 N dxy 194 -1.338030 8 N s
209 1.338901 8 N dxy 118 -1.247531 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035975D+00
MO Center= 9.1D-01, 2.0D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.048353 8 N dxy 83 2.939052 3 C dxy
248 -2.748934 10 C dxy 112 2.709434 4 N dxy
150 -1.990509 6 C dxx 53 1.874707 2 C dxx
153 1.817146 6 C dyy 313 1.767395 15 H s
56 -1.644585 2 C dyy 165 1.637230 7 O s
Vector 290 Occ=0.000000D+00 E= 6.388038D+00
MO Center= 1.4D-01, -1.2D+00, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.208482 8 N s 248 -2.832666 10 C dxy
39 2.759102 2 C s 40 2.550020 2 C px
150 -2.537875 6 C dxx 97 2.463238 4 N s
250 -2.433654 10 C dyy 231 2.038176 10 C py
260 1.906117 11 O py 68 -1.873659 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454396D+00
MO Center= 1.5D+00, -3.1D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.822121 6 C px 150 2.536185 6 C dxx
97 -2.346085 4 N s 162 2.117009 7 O px
231 1.699629 10 C py 179 -1.591416 7 O dxx
132 1.491211 6 C s 43 1.395988 2 C s
166 1.227483 7 O px 260 1.198155 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820005D+00
MO Center= 1.0D+00, -8.5D-01, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.417260 7 O dyz 272 -1.233924 11 O dxz
183 -0.748642 7 O dyz 278 0.649489 11 O dxz
274 0.540517 11 O dyz 154 0.397445 6 C dyz
249 -0.338073 10 C dxz 280 -0.285050 11 O dyz
197 0.205881 8 N pz 57 0.204619 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838245D+00
MO Center= 8.4D-01, -9.5D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.353788 7 O dyz 272 1.254841 11 O dxz
183 -0.734641 7 O dyz 278 -0.680734 11 O dxz
274 -0.641948 11 O dyz 154 0.468450 6 C dyz
249 0.434311 10 C dxz 57 -0.353332 2 C dyz
280 0.344100 11 O dyz 210 0.338999 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899931D+00
MO Center= 1.4D+00, -6.2D-01, -9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.674112 2 C s 68 -1.036409 3 C s
10 -0.998651 1 C s 150 -0.957180 6 C dxx
165 0.835865 7 O s 176 0.794739 7 O dyy
153 0.776755 6 C dyy 235 -0.739969 10 C py
178 -0.730233 7 O dzz 140 -0.717811 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935711D+00
MO Center= 4.6D-01, -1.2D+00, -4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.764660 10 C dxy 10 -1.347070 1 C s
43 1.305487 2 C s 209 1.287778 8 N dxy
14 -1.218303 1 C s 56 1.175483 2 C dyy
150 1.091256 6 C dxx 233 1.078269 10 C s
165 -0.986010 7 O s 153 -0.969261 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048884D+00
MO Center= 1.5D+00, -5.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.619663 7 O dxz 181 -1.175254 7 O dxz
274 1.041689 11 O dyz 280 -0.755353 11 O dyz
152 -0.699204 6 C dxz 272 0.558593 11 O dxz
251 -0.462857 10 C dyz 168 0.405715 7 O pz
278 -0.400665 11 O dxz 265 -0.295499 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067282D+00
MO Center= 3.2D-01, -1.3D+00, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.494901 11 O dyz 175 -1.171867 7 O dxz
280 -1.103909 11 O dyz 181 0.869202 7 O dxz
251 -0.741632 10 C dyz 272 0.656537 11 O dxz
152 0.607135 6 C dxz 278 -0.488654 11 O dxz
55 0.454995 2 C dxz 265 -0.432236 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319861D+00
MO Center= 1.3D+00, -6.6D-01, -9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.158128 7 O s 151 1.983099 6 C dxy
262 1.805842 11 O s 194 1.614207 8 N s
250 -1.607028 10 C dyy 14 -1.415471 1 C s
174 -1.374920 7 O dxy 180 1.359665 7 O dxy
68 -1.184017 3 C s 271 -1.139854 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329930D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.933440 11 O s 165 2.536951 7 O s
151 -2.335674 6 C dxy 97 1.720701 4 N s
250 -1.611085 10 C dyy 174 1.403744 7 O dxy
180 -1.399121 7 O dxy 166 -1.304819 7 O px
150 -1.278037 6 C dxx 153 -1.279626 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340540D+00
MO Center= -4.7D-01, -1.8D+00, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.844671 11 O s 247 -2.066021 10 C dxx
39 1.907819 2 C s 248 -1.679721 10 C dxy
264 1.580123 11 O py 10 -1.549491 1 C s
43 -1.208212 2 C s 235 1.144797 10 C py
97 1.115831 4 N s 151 1.064324 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378290D+00
MO Center= 1.1D+00, -7.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.963765 7 O s 262 -5.721596 11 O s
39 4.785153 2 C s 235 -3.627440 10 C py
137 -2.796761 6 C px 166 -2.636002 7 O px
150 -2.512602 6 C dxx 250 2.246281 10 C dyy
68 -2.086675 3 C s 264 -2.077583 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653183D+00
MO Center= -8.3D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.076850 3 C s 35 4.996411 2 C s
14 4.648780 1 C s 43 -4.505697 2 C s
64 4.265131 3 C s 39 3.834025 2 C s
237 2.358983 10 C s 52 -2.247661 2 C dzz
47 -2.232682 2 C dxx 50 -2.221934 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824539D+00
MO Center= 8.7D-01, -4.5D-02, -5.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.086739 6 C s 132 4.523560 6 C s
233 -3.603301 10 C s 229 -3.264302 10 C s
68 2.660885 3 C s 150 -2.625210 6 C dxx
144 -2.517799 6 C dxx 149 -2.495080 6 C dzz
147 -2.465884 6 C dyy 155 -2.315001 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826473D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.309087 1 C s 6 6.330770 1 C s
43 -5.010563 2 C s 14 4.953412 1 C s
21 -3.096509 1 C dyy 23 -3.104087 1 C dzz
18 -3.058191 1 C dxx 27 -2.584492 1 C dyy
29 -2.490509 1 C dzz 24 -2.417566 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851237D+00
MO Center= 1.9D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.252088 6 C s 233 6.175891 10 C s
229 4.044146 10 C s 43 -3.509921 2 C s
132 3.190712 6 C s 14 2.987397 1 C s
198 -2.513316 8 N s 68 -2.243170 3 C s
244 -2.184724 10 C dyy 241 -2.143913 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970051D+00
MO Center= -9.3D-01, 3.9D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.773647 2 C s 68 -6.496765 3 C s
233 -5.815737 10 C s 35 3.803910 2 C s
10 -3.203229 1 C s 64 -3.123937 3 C s
43 -2.579659 2 C s 52 -2.149300 2 C dzz
47 -2.108194 2 C dxx 50 -2.116900 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.286999D+01
MO Center= 8.8D-01, 1.3D+00, -4.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.560275 4 N s 93 5.931494 4 N s
110 -3.204019 4 N dzz 111 -3.151750 4 N dxx
105 -3.134534 4 N dxx 108 -3.142059 4 N dyy
114 -3.111783 4 N dyy 116 -2.887221 4 N dzz
194 2.763641 8 N s 233 -2.416449 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289759D+01
MO Center= 9.0D-01, -7.7D-01, -6.9D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.811957 8 N s 190 5.928114 8 N s
207 -3.203873 8 N dzz 202 -3.144970 8 N dxx
211 -3.152471 8 N dyy 205 -3.132509 8 N dyy
208 -3.139094 8 N dxx 213 -2.908326 8 N dzz
68 -2.074984 3 C s 101 1.895199 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784574D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.620820 7 O s 161 7.289506 7 O s
173 -3.230327 7 O dxx 176 -3.215546 7 O dyy
178 -3.227734 7 O dzz 182 -2.816163 7 O dyy
184 -2.781608 7 O dzz 179 -2.677447 7 O dxx
43 2.585564 2 C s 137 -2.268814 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789397D+01
MO Center= -7.9D-01, -2.0D+00, 3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.205435 11 O s 258 7.177011 11 O s
273 -3.237440 11 O dyy 270 -3.220997 11 O dxx
275 -3.224935 11 O dzz 235 2.901518 10 C py
276 -2.867288 11 O dxx 281 -2.867364 11 O dzz
279 -2.754482 11 O dyy 39 -2.644500 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546960D+01
MO Center= -9.2D-01, 5.5D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.850742 2 C s 14 6.763227 1 C s
68 5.394562 3 C s 39 4.929862 2 C s
35 4.687415 2 C s 136 3.854694 6 C s
64 3.553193 3 C s 237 3.492709 10 C s
233 3.414767 10 C s 31 -3.360979 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563576D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.729984 1 C s 6 5.416998 1 C s
39 -4.955411 2 C s 2 -4.239481 1 C s
136 -3.989678 6 C s 14 2.997374 1 C s
27 -2.835269 1 C dyy 29 -2.640772 1 C dzz
21 -2.602600 1 C dyy 23 -2.615291 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598649D+01
MO Center= -4.7D-01, 1.7D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.076166 10 C s 68 -4.779147 3 C s
229 3.774596 10 C s 43 -3.652390 2 C s
14 3.605678 1 C s 64 -3.517732 3 C s
136 3.173224 6 C s 225 -3.122622 10 C s
60 3.011413 3 C s 198 -2.625849 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600268D+01
MO Center= 7.0D-01, -4.4D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.462396 6 C s 233 -4.277791 10 C s
132 3.996189 6 C s 43 -3.905455 2 C s
128 -3.685156 6 C s 150 -2.981970 6 C dxx
153 -2.907851 6 C dyy 155 -2.748956 6 C dzz
229 -2.555482 10 C s 225 2.372370 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638699D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.622462 2 C s 233 -6.604517 10 C s
68 -5.641696 3 C s 136 -4.987313 6 C s
35 3.700423 2 C s 31 -2.857603 2 C s
43 -2.731108 2 C s 64 -2.610565 3 C s
132 -2.538086 6 C s 14 2.261876 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151939D+01
MO Center= 8.9D-01, 5.2D-01, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.171391 4 N s 194 6.990313 8 N s
89 -3.540661 4 N s 93 3.274273 4 N s
136 -3.196815 6 C s 68 -3.132163 3 C s
111 -2.982816 4 N dxx 114 -2.917781 4 N dyy
186 -2.833719 8 N s 233 -2.842334 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198301D+01
MO Center= 8.9D-01, 1.8D-02, -5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.175515 8 N s 97 -5.226679 4 N s
186 -3.571949 8 N s 190 3.574671 8 N s
93 -3.170767 4 N s 89 2.861884 4 N s
101 2.834389 4 N s 208 -2.842747 8 N dxx
211 -2.795945 8 N dyy 198 -2.750652 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758815D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790705 7 O s 161 5.005250 7 O s
157 -4.262605 7 O s 43 2.916934 2 C s
156 2.650271 7 O s 182 -2.602601 7 O dyy
184 -2.570642 7 O dzz 137 -2.525500 6 C px
179 -2.504270 7 O dxx 194 -2.384802 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781157D+01
MO Center= -8.2D-01, -2.0D+00, 3.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.476103 11 O s 258 4.915620 11 O s
254 -4.280158 11 O s 235 3.247297 10 C py
39 -3.057573 2 C s 276 -2.680356 11 O dxx
281 -2.674679 11 O dzz 253 2.654258 11 O s
279 -2.594331 11 O dyy 40 -2.348239 2 C px
center of mass
--------------
x = 0.12122108 y = -0.05601077 z = -0.00700721
moments of inertia (a.u.)
------------------
600.817566202690 -150.630996471823 80.531695004894
-150.630996471823 1252.983296558554 3.405590357766
80.531695004894 3.405590357766 1832.159796849223
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.712880 -0.692992 -0.692992 0.673104
1 0 1 0 1.600448 0.908114 0.908114 -0.215780
1 0 0 1 0.063278 0.003457 0.003457 0.056364
2 2 0 0 -45.781953 -363.743049 -363.743049 681.704146
2 1 1 0 -4.229937 -36.393636 -36.393636 68.557336
2 1 0 1 0.395884 22.277887 22.277887 -44.159890
2 0 2 0 -36.779625 -179.872877 -179.872877 322.966128
2 0 1 1 0.312781 0.637201 0.637201 -0.961621
2 0 0 2 -39.165773 -23.775126 -23.775126 8.384479
Line search:
step= 1.00 grad=-6.1D-07 hess= 2.1D-07 energy= -454.294916 mode=accept
new step= 1.00 predicted energy= -454.294916
--------
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 -2.70863955 0.22932268 0.18169966
2 C 6.0000 -1.21465088 0.26865060 0.08479139
3 C 6.0000 -0.49504224 1.40605097 0.05116584
4 N 7.0000 0.87905880 1.41892486 -0.04025090
5 H 1.0000 1.38847523 2.28592504 -0.06663102
6 C 6.0000 1.65538001 0.27443498 -0.10645672
7 O 8.0000 2.86573260 0.29704543 -0.18701621
8 N 7.0000 0.90402855 -0.88421564 -0.07058804
9 H 1.0000 1.42541949 -1.74794792 -0.11491946
10 C 6.0000 -0.49177756 -1.00358353 0.02242677
11 O 8.0000 -1.01097579 -2.10360574 0.04606287
12 H 1.0000 -3.12374099 1.23462509 0.23672989
13 H 1.0000 -3.02564121 -0.32827754 1.06345780
14 H 1.0000 -3.14054896 -0.27941658 -0.68082990
15 H 1.0000 -0.95905659 2.38117003 0.09375713
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6009229489
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6731044556 -0.2157796139 0.0563643691
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52384E-06
Largest S eigenvalue : 8.02605E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 11592.9
Time prior to 1st pass: 11593.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949163500 -8.94D+02 3.72D-06 7.64D-07 11674.9
d= 0,ls=0.0,diis 2 -454.2949161021 2.48D-07 7.62D-06 3.16D-06 11756.9
Total DFT energy = -454.294916102071
One electron energy = -1488.492394001998
Coulomb energy = 655.083185507672
Exchange-Corr. energy = -60.486630556623
Nuclear repulsion energy = 439.600922948878
Numeric. integr. density = 65.999948055489
Total iterative time = 164.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911778D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463298 7 O s
165 0.044181 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911585D+01
MO Center= -1.0D+00, -2.1D+00, 4.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552691 11 O s 254 0.463257 11 O s
262 0.047173 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439576D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457123 4 N s
97 0.058613 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438034D+01
MO Center= 9.0D-01, -8.8D-01, -7.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457103 8 N s
194 0.066745 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033513D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076042 6 C s 132 0.026749 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030156D+01
MO Center= -4.9D-01, -1.0D+00, 2.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452865 10 C s
233 0.063049 10 C s 229 0.029125 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025873D+01
MO Center= -4.9D-01, 1.4D+00, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565195 3 C s 60 0.452712 3 C s
68 0.056794 3 C s 64 0.032915 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020935D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565163 2 C s 31 0.452627 2 C s
39 0.057152 2 C s 43 -0.051857 2 C s
14 0.047222 1 C s 35 0.033900 2 C s
44 0.025206 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018598D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057051 1 C s 6 0.037565 1 C s
14 0.035316 1 C s 43 -0.035162 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091518D+00
MO Center= 1.6D+00, 9.4D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331847 7 O s 132 0.246737 6 C s
165 0.220041 7 O s 190 0.195835 8 N s
93 0.187235 4 N s 258 0.129717 11 O s
157 -0.114625 7 O s 136 0.111926 6 C s
128 -0.107323 6 C s 229 0.106170 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059775D+00
MO Center= -2.4D-01, -1.3D+00, 2.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409859 11 O s 262 0.299077 11 O s
229 0.212457 10 C s 161 -0.185138 7 O s
165 -0.146928 7 O s 254 -0.141993 11 O s
233 0.106666 10 C s 225 -0.096484 10 C s
253 -0.092199 11 O s 260 0.091850 11 O py
Vector 12 Occ=2.000000D+00 E=-9.924372D-01
MO Center= 1.0D+00, 7.3D-01, -6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366910 4 N s 161 -0.281088 7 O s
165 -0.195782 7 O s 64 0.162995 3 C s
97 0.149385 4 N s 89 -0.123471 4 N s
133 -0.121282 6 C px 190 0.121006 8 N s
258 -0.121387 11 O s 129 -0.097704 6 C px
Vector 13 Occ=2.000000D+00 E=-9.401989D-01
MO Center= 7.3D-01, -3.7D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420531 8 N s 93 -0.225683 4 N s
194 0.195743 8 N s 258 -0.176092 11 O s
186 -0.143819 8 N s 97 -0.124612 4 N s
262 -0.116301 11 O s 134 -0.095268 6 C py
185 -0.094307 8 N s 230 0.086838 10 C px
Vector 14 Occ=2.000000D+00 E=-8.305537D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335233 2 C s 64 0.227260 3 C s
6 0.195301 1 C s 14 0.139684 1 C s
93 -0.139497 4 N s 39 0.137201 2 C s
43 -0.129288 2 C s 31 -0.127718 2 C s
229 0.105363 10 C s 30 -0.086069 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276279D-01
MO Center= -1.0D+00, 6.1D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309461 1 C s 64 -0.263945 3 C s
132 0.162050 6 C s 94 0.140988 4 N px
10 0.119186 1 C s 2 -0.114213 1 C s
161 -0.101119 7 O s 68 -0.099552 3 C s
90 0.095132 4 N px 36 -0.094461 2 C px
Vector 16 Occ=2.000000D+00 E=-6.914000D-01
MO Center= -3.4D-01, 1.5D-01, 2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.208916 10 C s 6 0.203159 1 C s
35 -0.120924 2 C s 95 0.114259 4 N py
64 0.112465 3 C s 190 0.112964 8 N s
191 0.110343 8 N px 215 0.110306 9 H s
231 -0.099001 10 C py 132 -0.094729 6 C s
Vector 17 Occ=2.000000D+00 E=-6.755875D-01
MO Center= 5.9D-01, -2.0D-04, -3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234329 6 C s 229 -0.214544 10 C s
191 0.168413 8 N px 258 0.147074 11 O s
192 0.142264 8 N py 95 -0.134946 4 N py
64 0.129392 3 C s 262 0.127341 11 O s
118 -0.122792 5 H s 187 0.111543 8 N px
Vector 18 Occ=2.000000D+00 E=-5.843080D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.219118 4 N px 35 0.197667 2 C s
65 -0.188469 3 C px 90 0.148421 4 N px
6 -0.136943 1 C s 61 -0.132529 3 C px
118 0.123669 5 H s 98 0.101550 4 N px
191 0.099116 8 N px 215 0.098888 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777248D-01
MO Center= -3.2D-02, 1.4D-01, 4.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165558 6 C py 230 0.165161 10 C px
95 -0.163677 4 N py 37 0.158669 2 C py
191 -0.144462 8 N px 130 0.114141 6 C py
91 -0.112152 4 N py 226 0.112268 10 C px
64 0.110049 3 C s 33 0.108957 2 C py
Vector 20 Occ=2.000000D+00 E=-5.336959D-01
MO Center= 4.0D-01, 3.4D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215608 8 N py 215 -0.176432 9 H s
66 0.149284 3 C py 188 0.147862 8 N py
313 0.136563 15 H s 214 -0.129466 9 H s
95 0.124751 4 N py 65 -0.109766 3 C px
312 0.109437 15 H s 118 0.108357 5 H s
Vector 21 Occ=2.000000D+00 E=-4.947959D-01
MO Center= 7.3D-01, 1.2D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198424 6 C pz 96 0.173977 4 N pz
193 0.173333 8 N pz 197 0.141790 8 N pz
100 0.140834 4 N pz 131 0.131767 6 C pz
232 0.126159 10 C pz 164 0.123741 7 O pz
92 0.114266 4 N pz 189 0.113858 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.855090D-01
MO Center= -9.5D-02, 1.1D-01, 9.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179563 11 O s 262 -0.179273 11 O s
66 0.171898 3 C py 260 0.166231 11 O py
229 0.146733 10 C s 313 0.139388 15 H s
62 0.125876 3 C py 165 -0.124687 7 O s
132 0.120042 6 C s 264 0.119644 11 O py
Vector 23 Occ=2.000000D+00 E=-4.547689D-01
MO Center= 2.0D+00, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299481 7 O px 165 0.291881 7 O s
161 0.227280 7 O s 158 0.215242 7 O px
133 -0.205676 6 C px 166 0.195066 7 O px
129 -0.140760 6 C px 14 0.137125 1 C s
132 -0.130746 6 C s 43 -0.116958 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414958D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243342 11 O s 260 0.233268 11 O py
231 -0.181174 10 C py 258 -0.173664 11 O s
256 0.167154 11 O py 264 0.150493 11 O py
259 0.146397 11 O px 8 0.130412 1 C py
227 -0.122996 10 C py 255 0.104207 11 O px
Vector 25 Occ=2.000000D+00 E=-4.385701D-01
MO Center= -1.4D+00, -5.5D-02, 8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218283 1 C pz 5 0.155897 1 C pz
303 -0.150414 14 H s 293 0.148431 13 H s
13 0.137435 1 C pz 135 -0.129645 6 C pz
38 0.118121 2 C pz 164 -0.116455 7 O pz
302 -0.106276 14 H s 232 0.104760 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.179551D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249320 1 C px 36 -0.239751 2 C px
3 0.171542 1 C px 32 -0.162620 2 C px
40 -0.139894 2 C px 11 0.138346 1 C px
35 0.108922 2 C s 94 -0.102218 4 N px
230 0.093211 10 C px 43 0.092465 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102413D-01
MO Center= -7.4D-01, -6.1D-01, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212411 11 O pz 232 0.200293 10 C pz
265 0.176769 11 O pz 96 -0.146774 4 N pz
257 0.144763 11 O pz 9 -0.143668 1 C pz
193 0.137866 8 N pz 228 0.134460 10 C pz
236 0.121536 10 C pz 100 -0.118537 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.011847D-01
MO Center= -2.3D+00, 2.0D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245191 1 C py 283 0.218220 12 H s
4 0.176280 1 C py 282 0.154815 12 H s
12 0.151333 1 C py 231 0.131268 10 C py
284 0.122116 12 H s 37 -0.107842 2 C py
293 -0.107324 13 H s 259 -0.106113 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718562D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209024 4 N pz 164 -0.201779 7 O pz
67 0.194320 3 C pz 100 0.180110 4 N pz
168 -0.169300 7 O pz 71 0.138606 3 C pz
92 0.137473 4 N pz 160 -0.137674 7 O pz
63 0.128891 3 C pz 135 -0.119254 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.091990D-01
MO Center= 1.9D+00, -4.3D-02, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361182 7 O py 167 0.323953 7 O py
159 0.250896 7 O py 151 0.150254 6 C dxy
259 -0.130256 11 O px 190 0.129111 8 N s
263 -0.116171 11 O px 260 0.105043 11 O py
255 -0.090924 11 O px 264 0.089692 11 O py
Vector 31 Occ=2.000000D+00 E=-3.008634D-01
MO Center= 7.9D-01, -9.2D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304522 8 N pz 197 0.281178 8 N pz
261 -0.239070 11 O pz 164 -0.215490 7 O pz
265 -0.209327 11 O pz 189 0.201058 8 N pz
168 -0.187513 7 O pz 257 -0.163287 11 O pz
160 -0.147382 7 O pz 201 0.075379 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809417D-01
MO Center= -2.0D-01, -1.4D+00, 1.8D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327144 11 O px 263 0.305572 11 O px
255 0.227905 11 O px 163 0.183076 7 O py
167 0.171676 7 O py 260 -0.154230 11 O py
264 -0.143309 11 O py 191 0.127912 8 N px
159 0.126673 7 O py 256 -0.106675 11 O py
Vector 33 Occ=2.000000D+00 E=-2.559138D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243294 2 C pz 100 -0.227939 4 N pz
96 -0.226780 4 N pz 42 0.208172 2 C pz
71 0.163799 3 C pz 34 0.160368 2 C pz
67 0.160690 3 C pz 164 0.159665 7 O pz
92 -0.150633 4 N pz 168 0.146903 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.694260D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583516 2 C pz 75 -0.549688 3 C pz
71 -0.408293 3 C pz 236 0.281138 10 C pz
67 -0.264567 3 C pz 42 0.243909 2 C pz
104 0.222966 4 N pz 232 0.208099 10 C pz
17 -0.194054 1 C pz 265 -0.186557 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.472896D-02
MO Center= -6.1D-03, 2.9D+00, 3.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.423681 1 C s 315 -2.391789 15 H s
237 1.646403 10 C s 74 1.517776 3 C py
43 -1.394802 2 C s 120 -1.057157 5 H s
44 0.987210 2 C px 72 0.612216 3 C s
239 0.604429 10 C py 73 -0.549322 3 C px
Vector 36 Occ=0.000000D+00 E=-5.662046D-03
MO Center= 8.9D-01, 2.1D-02, -6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.627303 2 C pz 139 0.535170 6 C pz
135 0.333633 6 C pz 75 -0.326292 3 C pz
240 -0.319795 10 C pz 236 -0.303443 10 C pz
168 -0.251218 7 O pz 131 0.220180 6 C pz
172 -0.214554 7 O pz 42 0.210486 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.216085D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.718263 1 C s 43 -4.960410 2 C s
237 2.687418 10 C s 285 -1.595669 12 H s
305 -1.222053 14 H s 295 -1.213920 13 H s
120 1.161103 5 H s 72 -1.043895 3 C s
239 0.902214 10 C py 44 0.837186 2 C px
Vector 38 Occ=0.000000D+00 E= 4.503652D-03
MO Center= 5.9D-01, -7.3D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.841351 2 C s 217 -1.643870 9 H s
315 1.639183 15 H s 101 1.479445 4 N s
140 -1.357687 6 C s 14 -1.349296 1 C s
44 -1.333845 2 C px 237 -1.104829 10 C s
285 1.097868 12 H s 238 0.848695 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562276D-02
MO Center= -3.1D-01, 3.3D-01, -3.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.840619 1 C s 43 -3.716238 2 C s
315 3.262621 15 H s 217 1.984815 9 H s
120 -1.892967 5 H s 72 -1.693593 3 C s
74 -1.614485 3 C py 305 -1.582828 14 H s
295 -1.404054 13 H s 198 1.190603 8 N s
Vector 40 Occ=0.000000D+00 E= 2.831380D-02
MO Center= -1.6D+00, 2.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.978743 13 H s 305 -1.917660 14 H s
75 1.130493 3 C pz 46 -0.985676 2 C pz
240 0.550805 10 C pz 143 0.545728 6 C pz
104 -0.428277 4 N pz 43 0.336612 2 C s
201 -0.334877 8 N pz 17 -0.308001 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.742680D-02
MO Center= -1.2D+00, 7.7D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.062766 1 C s 43 -10.017002 2 C s
237 4.985777 10 C s 44 3.234933 2 C px
315 3.132228 15 H s 285 -3.105182 12 H s
15 2.489718 1 C px 45 2.227783 2 C py
72 -2.054929 3 C s 101 -2.059665 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655239D-02
MO Center= -7.3D-01, 3.6D-01, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.369973 1 C s 285 4.081595 12 H s
43 -3.901302 2 C s 237 3.143870 10 C s
315 -2.433238 15 H s 44 2.312569 2 C px
198 -1.853159 8 N s 15 1.775402 1 C px
295 -1.606756 13 H s 305 -1.497413 14 H s
Vector 43 Occ=0.000000D+00 E= 5.321489D-02
MO Center= -1.2D+00, 1.8D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.189845 14 H s 295 3.168012 13 H s
46 1.737908 2 C pz 17 -1.728700 1 C pz
75 -1.307415 3 C pz 240 -0.998161 10 C pz
143 -0.978490 6 C pz 201 0.580658 8 N pz
104 0.400733 4 N pz 71 0.170362 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.812785D-02
MO Center= -4.5D-01, 2.9D-01, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.540743 1 C pz 295 -1.300273 13 H s
75 1.280749 3 C pz 305 1.135838 14 H s
143 -0.959469 6 C pz 240 -0.831673 10 C pz
46 -0.824322 2 C pz 294 -0.361418 13 H s
304 0.340604 14 H s 201 0.332386 8 N pz
Vector 45 Occ=0.000000D+00 E= 7.216071D-02
MO Center= 5.2D-01, 2.9D-01, -2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.774505 15 H s 43 5.340977 2 C s
285 4.143386 12 H s 72 3.152564 3 C s
74 3.124576 3 C py 101 -2.806580 4 N s
141 -2.751351 6 C px 14 -2.358290 1 C s
44 -1.628060 2 C px 198 -1.552546 8 N s
Vector 46 Occ=0.000000D+00 E= 7.379942D-02
MO Center= -6.2D-01, 7.7D-01, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.079799 2 C s 14 -18.223379 1 C s
237 -8.588762 10 C s 44 -8.388653 2 C px
72 6.027644 3 C s 15 -4.901823 1 C px
73 3.171921 3 C px 45 -3.067241 2 C py
101 -3.078748 4 N s 140 2.891826 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233105D-02
MO Center= -1.1D+00, 9.5D-01, 9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.689890 1 C s 43 -15.568856 2 C s
237 8.929874 10 C s 44 7.708425 2 C px
315 -7.632011 15 H s 74 7.171305 3 C py
15 5.496212 1 C px 239 5.222237 10 C py
140 -5.066341 6 C s 45 2.138938 2 C py
Vector 48 Occ=0.000000D+00 E= 9.322266D-02
MO Center= -5.8D-01, 1.8D+00, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.941071 6 C s 315 -4.856047 15 H s
74 4.486985 3 C py 73 -3.022924 3 C px
120 -2.790573 5 H s 101 -2.388173 4 N s
72 2.255381 3 C s 238 -1.925750 10 C px
237 1.834873 10 C s 44 1.668135 2 C px
Vector 49 Occ=0.000000D+00 E= 9.831982D-02
MO Center= -7.8D-01, 2.8D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.936786 1 C pz 46 -1.080807 2 C pz
294 -1.022809 13 H s 304 0.990851 14 H s
295 -0.946368 13 H s 305 0.790834 14 H s
236 -0.446855 10 C pz 139 -0.407946 6 C pz
13 0.382549 1 C pz 201 0.382521 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085297D-01
MO Center= 6.6D-02, -4.1D-01, -2.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.845357 8 N s 73 7.005827 3 C px
101 -7.015387 4 N s 43 5.537106 2 C s
14 -5.244247 1 C s 140 -5.241537 6 C s
237 -4.989785 10 C s 120 -4.133172 5 H s
45 4.079168 2 C py 217 3.165744 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127280D-01
MO Center= 7.7D-02, -5.2D-01, -8.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.842116 14 H s 295 -2.730787 13 H s
240 2.675632 10 C pz 143 -1.674333 6 C pz
17 1.660073 1 C pz 46 -1.541472 2 C pz
75 0.899198 3 C pz 14 -0.452703 1 C s
269 -0.450665 11 O pz 43 0.328340 2 C s
Vector 52 Occ=0.000000D+00 E= 1.141665D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.038495 1 C s 43 -9.366337 2 C s
238 -6.311159 10 C px 285 -4.024708 12 H s
237 3.889116 10 C s 217 3.755741 9 H s
198 3.683127 8 N s 45 3.525208 2 C py
295 -2.596058 13 H s 305 -2.533799 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198548D-01
MO Center= 2.8D-01, 3.4D-01, 1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.232646 1 C s 140 -7.481215 6 C s
73 6.149248 3 C px 237 4.660302 10 C s
141 4.301930 6 C px 142 -4.244275 6 C py
74 3.415058 3 C py 72 2.843537 3 C s
315 -2.681235 15 H s 266 -2.174080 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223423D-01
MO Center= -1.1D+00, 5.8D-01, -1.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.580995 1 C pz 295 -4.277713 13 H s
305 4.148705 14 H s 46 -1.453736 2 C pz
43 -1.241928 2 C s 143 1.160979 6 C pz
75 -0.920295 3 C pz 294 -0.842577 13 H s
304 0.832976 14 H s 45 0.567041 2 C py
Vector 55 Occ=0.000000D+00 E= 1.266660D-01
MO Center= -3.3D-01, -4.0D-01, 3.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.517795 2 C s 14 -13.804489 1 C s
238 9.516238 10 C px 45 -9.226994 2 C py
44 -7.661613 2 C px 142 5.392834 6 C py
72 4.631071 3 C s 15 -4.332650 1 C px
285 -3.820613 12 H s 237 -3.255982 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335084D-01
MO Center= 1.5D-01, -2.0D-01, -2.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.405263 1 C s 140 -7.621658 6 C s
315 4.433169 15 H s 141 4.339466 6 C px
73 4.306617 3 C px 237 4.115687 10 C s
120 -3.544787 5 H s 238 3.375403 10 C px
16 -3.210557 1 C py 305 -2.988045 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417628D-01
MO Center= 9.0D-02, 8.7D-01, 8.0D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.843847 2 C s 14 -11.065670 1 C s
315 -8.829693 15 H s 72 8.679663 3 C s
74 5.492555 3 C py 103 -5.349480 4 N py
217 -4.148940 9 H s 68 -3.922397 3 C s
142 -3.649298 6 C py 285 3.482549 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442301D-01
MO Center= -9.9D-01, -4.7D-02, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.749370 2 C pz 240 -3.564597 10 C pz
75 -3.222860 3 C pz 17 -2.493162 1 C pz
143 0.721266 6 C pz 44 0.649243 2 C px
42 -0.449457 2 C pz 295 0.386386 13 H s
305 -0.351763 14 H s 238 -0.284138 10 C px
Vector 59 Occ=0.000000D+00 E= 1.533074D-01
MO Center= -1.4D+00, 4.0D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.432243 2 C s 14 11.721562 1 C s
140 7.794988 6 C s 285 -6.684749 12 H s
16 4.798177 1 C py 73 4.633325 3 C px
72 -4.432848 3 C s 315 3.896625 15 H s
101 -3.095403 4 N s 237 2.859424 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616419D-01
MO Center= -9.2D-01, 7.9D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.988303 2 C s 285 -6.984271 12 H s
315 6.574383 15 H s 74 -6.435785 3 C py
14 -5.755505 1 C s 140 -5.468846 6 C s
15 -4.899424 1 C px 142 -4.111404 6 C py
101 3.848672 4 N s 102 3.587939 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728622D-01
MO Center= -6.7D-01, -2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.898351 2 C s 14 -21.263268 1 C s
44 -11.441682 2 C px 237 -10.400832 10 C s
239 -6.748231 10 C py 15 -5.853173 1 C px
140 5.616442 6 C s 72 5.489097 3 C s
142 -5.433600 6 C py 74 -4.109455 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738407D-01
MO Center= -1.5D+00, 1.2D-01, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.352028 14 H s 295 5.065128 13 H s
43 4.335587 2 C s 17 -4.121069 1 C pz
14 -3.582749 1 C s 44 -2.123440 2 C px
104 -2.027178 4 N pz 46 1.968802 2 C pz
240 -1.870837 10 C pz 237 -1.848250 10 C s
Vector 63 Occ=0.000000D+00 E= 1.810344D-01
MO Center= -5.0D-01, -1.3D-01, 9.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.343239 1 C s 43 -11.374416 2 C s
238 8.729144 10 C px 45 7.232935 2 C py
198 -6.965429 8 N s 15 6.292219 1 C px
16 -5.871309 1 C py 237 5.216772 10 C s
285 5.111816 12 H s 142 -3.673925 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963278D-01
MO Center= -5.0D-01, 4.1D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.556778 2 C s 14 39.000776 1 C s
44 21.608945 2 C px 237 20.179657 10 C s
15 8.725632 1 C px 45 7.114393 2 C py
238 -6.720712 10 C px 72 -6.526226 3 C s
239 6.427563 10 C py 101 -5.126068 4 N s
Vector 65 Occ=0.000000D+00 E= 1.979965D-01
MO Center= 4.7D-01, 4.5D-01, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.481084 4 N s 140 -7.451403 6 C s
198 6.902902 8 N s 14 -5.531023 1 C s
136 -5.164608 6 C s 73 -4.738367 3 C px
74 4.507452 3 C py 43 4.316746 2 C s
315 -4.192892 15 H s 39 3.159808 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999389D-01
MO Center= -1.2D+00, 9.2D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.795115 1 C s 43 -4.796289 2 C s
44 2.565157 2 C px 237 2.514278 10 C s
294 -2.306031 13 H s 304 2.203242 14 H s
75 -2.033529 3 C pz 240 1.781542 10 C pz
104 1.647233 4 N pz 201 -1.567273 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055624D-01
MO Center= -1.4D+00, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.368704 1 C s 43 -67.348324 2 C s
237 31.706256 10 C s 44 29.087776 2 C px
15 14.781158 1 C px 72 -14.243883 3 C s
45 13.277188 2 C py 140 -11.522685 6 C s
239 5.307968 10 C py 199 5.144914 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117586D-01
MO Center= -1.3D-02, 2.7D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.938140 6 C s 14 15.050764 1 C s
238 11.394086 10 C px 73 9.854118 3 C px
237 7.348932 10 C s 72 6.655088 3 C s
15 6.167222 1 C px 198 -6.071948 8 N s
74 5.937530 3 C py 102 5.651596 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127124D-01
MO Center= 8.7D-01, -1.3D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.056700 8 N pz 46 2.616729 2 C pz
104 2.390886 4 N pz 240 -2.371438 10 C pz
14 -2.077766 1 C s 143 -2.053124 6 C pz
75 -1.832276 3 C pz 295 1.577487 13 H s
140 1.380317 6 C s 305 -1.380873 14 H s
Vector 70 Occ=0.000000D+00 E= 2.345059D-01
MO Center= 3.3D-02, 7.7D-01, 7.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.823860 1 C s 43 -20.380563 2 C s
140 -17.211406 6 C s 73 8.500410 3 C px
44 6.758352 2 C px 45 6.744340 2 C py
15 6.617330 1 C px 72 -6.227039 3 C s
198 6.109542 8 N s 315 5.930307 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409532D-01
MO Center= 1.0D-01, 1.0D-01, 2.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.064555 4 N s 74 5.863099 3 C py
315 -5.293378 15 H s 14 -5.106620 1 C s
73 -4.910028 3 C px 136 -3.978098 6 C s
45 -3.634183 2 C py 238 -2.389028 10 C px
198 2.158849 8 N s 233 -1.820375 10 C s
Vector 72 Occ=0.000000D+00 E= 2.438048D-01
MO Center= -4.9D-01, -1.3D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.604952 1 C s 43 -21.485054 2 C s
73 8.415197 3 C px 44 7.720107 2 C px
45 7.627200 2 C py 237 7.317201 10 C s
140 -6.535025 6 C s 200 -6.438371 8 N py
15 6.347979 1 C px 238 -5.976702 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610148D-01
MO Center= -7.9D-02, 3.7D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.924056 2 C s 14 -12.501039 1 C s
140 -8.709371 6 C s 238 6.750677 10 C px
198 -5.855787 8 N s 237 -5.668111 10 C s
74 -5.386544 3 C py 44 -4.576725 2 C px
285 4.282981 12 H s 72 3.844555 3 C s
Vector 74 Occ=0.000000D+00 E= 2.631166D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.266591 2 C pz 240 -2.004077 10 C pz
172 1.895812 7 O pz 143 -1.841504 6 C pz
17 -1.541913 1 C pz 295 1.270716 13 H s
269 1.242174 11 O pz 305 -1.228694 14 H s
201 1.056638 8 N pz 168 -0.497359 7 O pz
Vector 75 Occ=0.000000D+00 E= 2.714819D-01
MO Center= 6.8D-01, -2.3D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.696147 2 C s 14 -15.177906 1 C s
44 -12.213699 2 C px 198 9.791756 8 N s
237 -9.475742 10 C s 238 6.948129 10 C px
45 -6.460530 2 C py 101 -6.294244 4 N s
140 -5.599246 6 C s 73 5.088065 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865536D-01
MO Center= 8.6D-01, 7.0D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.240494 4 N s 198 -10.033027 8 N s
238 6.912801 10 C px 74 -6.202457 3 C py
72 -6.069768 3 C s 73 -5.370536 3 C px
315 5.213932 15 H s 43 -4.425325 2 C s
103 3.648093 4 N py 102 -3.623461 4 N px
Vector 77 Occ=0.000000D+00 E= 2.982404D-01
MO Center= 5.0D-01, 8.5D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.969746 8 N s 74 -13.305289 3 C py
315 11.135921 15 H s 14 -9.578258 1 C s
103 8.756666 4 N py 237 -7.834706 10 C s
238 -5.994448 10 C px 45 4.813533 2 C py
119 -4.522196 5 H s 142 4.345476 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031761D-01
MO Center= -4.6D-01, -8.1D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.321099 1 C s 238 8.971213 10 C px
198 -6.730751 8 N s 74 5.841770 3 C py
216 5.351062 9 H s 200 4.870737 8 N py
237 4.724121 10 C s 15 4.648759 1 C px
239 4.494789 10 C py 199 -4.429696 8 N px
Vector 79 Occ=0.000000D+00 E= 3.043337D-01
MO Center= -2.1D-01, -1.3D+00, 7.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.002778 3 C px 140 -9.924922 6 C s
14 9.522182 1 C s 101 -8.410396 4 N s
45 7.975632 2 C py 233 -6.073042 10 C s
239 -6.065532 10 C py 136 -5.748656 6 C s
200 5.517994 8 N py 141 5.332770 6 C px
Vector 80 Occ=0.000000D+00 E= 3.178634D-01
MO Center= 1.2D-01, -9.2D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.619597 2 C px 43 -4.325399 2 C s
240 -4.330367 10 C pz 101 -4.080128 4 N s
140 -3.541145 6 C s 14 3.273398 1 C s
10 -3.011960 1 C s 46 2.769750 2 C pz
103 -2.677846 4 N py 15 2.460163 1 C px
Vector 81 Occ=0.000000D+00 E= 3.186124D-01
MO Center= -2.2D-01, -1.6D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.210029 2 C px 43 -8.566265 2 C s
101 -6.884204 4 N s 140 -5.830893 6 C s
14 5.657813 1 C s 10 -5.336570 1 C s
103 -5.048588 4 N py 119 4.667258 5 H s
15 4.291678 1 C px 237 3.853662 10 C s
Vector 82 Occ=0.000000D+00 E= 3.284022D-01
MO Center= 1.4D-01, 1.4D-01, 9.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.325022 1 C s 43 -16.744800 2 C s
237 9.306196 10 C s 142 7.847773 6 C py
199 6.498769 8 N px 72 -5.538841 3 C s
102 -5.237768 4 N px 39 -4.345353 2 C s
10 3.872682 1 C s 103 -3.843022 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412336D-01
MO Center= 1.2D+00, -8.9D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.515790 1 C s 140 -25.902059 6 C s
43 -22.472829 2 C s 44 19.538947 2 C px
237 18.441562 10 C s 141 11.132006 6 C px
15 6.630840 1 C px 45 5.567413 2 C py
39 -4.449471 2 C s 238 4.241270 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575247D-01
MO Center= 3.3D-01, -9.6D-02, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.912603 2 C s 14 -15.162064 1 C s
238 12.172645 10 C px 72 7.984305 3 C s
140 -6.651928 6 C s 102 5.806829 4 N px
44 -5.749547 2 C px 200 5.416551 8 N py
169 -5.336185 7 O s 74 5.224534 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645383D-01
MO Center= -5.0D-01, -4.7D-01, 1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.905174 11 O s 74 7.739993 3 C py
200 -7.141676 8 N py 14 6.835071 1 C s
198 5.648047 8 N s 103 -5.531640 4 N py
45 -5.474951 2 C py 216 -5.366453 9 H s
237 5.021066 10 C s 142 4.921797 6 C py
Vector 86 Occ=0.000000D+00 E= 3.701987D-01
MO Center= 1.6D-01, -3.0D-01, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.368677 2 C s 14 -14.881712 1 C s
103 -9.741541 4 N py 44 -9.366666 2 C px
200 -8.328561 8 N py 237 -7.862055 10 C s
45 -6.546057 2 C py 238 6.192974 10 C px
72 5.746877 3 C s 198 -5.344743 8 N s
Vector 87 Occ=0.000000D+00 E= 3.958977D-01
MO Center= 2.5D-01, -2.4D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.179802 2 C s 74 -6.936230 3 C py
169 -5.991024 7 O s 73 5.655474 3 C px
315 5.549084 15 H s 44 -5.374025 2 C px
239 -5.053191 10 C py 266 -4.634673 11 O s
198 3.872152 8 N s 39 -3.707934 2 C s
Vector 88 Occ=0.000000D+00 E= 4.206932D-01
MO Center= 3.0D-01, -4.3D-01, -7.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.480699 2 C s 14 37.043097 1 C s
44 17.610738 2 C px 237 16.695607 10 C s
169 10.663893 7 O s 72 -9.656735 3 C s
15 8.106791 1 C px 140 -7.853756 6 C s
45 6.710493 2 C py 266 -5.929128 11 O s
Vector 89 Occ=0.000000D+00 E= 4.237694D-01
MO Center= -2.0D+00, 5.1D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.180221 1 C pz 43 -3.041337 2 C s
14 2.612981 1 C s 305 2.085584 14 H s
295 -2.003923 13 H s 304 1.908421 14 H s
294 -1.876225 13 H s 44 1.291845 2 C px
46 -1.292101 2 C pz 237 1.193850 10 C s
Vector 90 Occ=0.000000D+00 E= 4.478436D-01
MO Center= -7.2D-01, 4.4D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.140318 2 C s 14 -9.523065 1 C s
233 8.826413 10 C s 68 -8.759223 3 C s
72 6.635790 3 C s 101 6.456533 4 N s
198 -5.582386 8 N s 39 5.363710 2 C s
44 -5.276973 2 C px 103 -4.839678 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539713D-01
MO Center= -1.1D+00, -2.0D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.306710 1 C s 43 -47.246340 2 C s
237 23.379568 10 C s 44 20.377977 2 C px
140 -11.925853 6 C s 15 11.345671 1 C px
45 10.836608 2 C py 39 9.419610 2 C s
72 -7.873037 3 C s 68 -7.196484 3 C s
Vector 92 Occ=0.000000D+00 E= 4.618734D-01
MO Center= 6.3D-01, 2.2D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.353630 3 C s 199 7.656075 8 N px
233 7.249679 10 C s 10 -5.533223 1 C s
102 4.423319 4 N px 73 4.244786 3 C px
119 -3.949440 5 H s 266 3.917899 11 O s
40 -3.743645 2 C px 216 -3.563774 9 H s
Vector 93 Occ=0.000000D+00 E= 4.710775D-01
MO Center= -1.1D+00, 4.3D-01, 6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.945348 1 C pz 295 -1.442460 13 H s
305 1.327305 14 H s 43 1.004900 2 C s
294 -0.962247 13 H s 304 0.927263 14 H s
14 -0.861193 1 C s 75 -0.794663 3 C pz
13 -0.684636 1 C pz 293 0.596623 13 H s
Vector 94 Occ=0.000000D+00 E= 4.877645D-01
MO Center= -2.0D+00, 1.0D-02, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.007486 1 C s 43 -12.365867 2 C s
136 -6.788382 6 C s 238 -6.779485 10 C px
266 -5.781810 11 O s 237 5.249555 10 C s
233 4.929396 10 C s 16 4.650134 1 C py
44 4.482533 2 C px 285 -4.375360 12 H s
Vector 95 Occ=0.000000D+00 E= 5.079723D-01
MO Center= -6.5D-01, 2.6D-01, 7.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.829208 2 C s 39 6.257523 2 C s
102 3.927308 4 N px 140 -3.937473 6 C s
238 3.899212 10 C px 73 3.759120 3 C px
69 3.577599 3 C px 44 -3.238573 2 C px
101 -3.213703 4 N s 41 2.996368 2 C py
Vector 96 Occ=0.000000D+00 E= 5.183046D-01
MO Center= -1.8D+00, 8.0D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.332081 2 C pz 17 -2.374543 1 C pz
13 2.308360 1 C pz 305 -2.096014 14 H s
295 2.079313 13 H s 240 -1.665235 10 C pz
304 1.574596 14 H s 294 -1.404783 13 H s
75 -0.871980 3 C pz 42 -0.863042 2 C pz
Vector 97 Occ=0.000000D+00 E= 5.237427D-01
MO Center= -9.5D-01, 1.2D+00, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.771275 3 C pz 304 1.425160 14 H s
294 -1.329392 13 H s 75 -1.131371 3 C pz
43 0.888145 2 C s 13 0.867451 1 C pz
14 -0.799474 1 C s 67 -0.740384 3 C pz
143 0.741641 6 C pz 17 0.603606 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.301662D-01
MO Center= -4.7D-01, 1.2D-01, 1.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.010948 2 C s 14 -18.578534 1 C s
44 -11.679650 2 C px 136 -10.022704 6 C s
237 -9.001829 10 C s 45 -6.760228 2 C py
200 6.552851 8 N py 101 6.497115 4 N s
140 -6.504728 6 C s 198 6.444688 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362143D-01
MO Center= -5.4D-01, 8.8D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.420922 10 C s 73 -9.087574 3 C px
101 8.554393 4 N s 140 7.874294 6 C s
68 -7.471404 3 C s 198 -7.311620 8 N s
136 6.226133 6 C s 314 -4.916142 15 H s
45 -4.709593 2 C py 103 4.653826 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573832D-01
MO Center= -2.2D+00, 7.9D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.436760 2 C s 10 -19.180899 1 C s
14 -19.030950 1 C s 237 -10.100470 10 C s
44 -8.175183 2 C px 101 -6.123586 4 N s
72 6.067126 3 C s 6 5.979533 1 C s
68 5.045120 3 C s 239 -4.847940 10 C py
Vector 101 Occ=0.000000D+00 E= 5.660150D-01
MO Center= -2.2D-01, -1.2D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.025307 2 C s 14 -11.683561 1 C s
101 -10.006143 4 N s 44 -9.435186 2 C px
198 -8.665542 8 N s 238 7.802302 10 C px
68 6.327244 3 C s 72 6.271863 3 C s
233 5.867036 10 C s 200 5.593454 8 N py
Vector 102 Occ=0.000000D+00 E= 5.735216D-01
MO Center= -7.8D-01, -3.8D-01, 4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.081293 1 C pz 295 2.035741 13 H s
305 -1.928581 14 H s 304 1.458785 14 H s
236 1.370179 10 C pz 294 -1.201798 13 H s
46 -1.137073 2 C pz 139 -1.071863 6 C pz
17 -0.792922 1 C pz 28 -0.738145 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.839284D-01
MO Center= -4.8D-01, -6.4D-02, 2.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.458612 1 C pz 46 -1.616490 2 C pz
139 1.577227 6 C pz 304 1.469432 14 H s
294 -1.451059 13 H s 305 -1.316347 14 H s
295 1.264404 13 H s 75 0.937056 3 C pz
240 0.929554 10 C pz 303 0.877194 14 H s
Vector 104 Occ=0.000000D+00 E= 5.916842D-01
MO Center= -1.3D+00, -1.3D-01, 9.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.218328 10 C s 198 -8.007188 8 N s
39 -6.919153 2 C s 12 3.345365 1 C py
136 3.244142 6 C s 238 2.944182 10 C px
229 -2.839268 10 C s 194 -2.657092 8 N s
140 2.251362 6 C s 284 -2.117123 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002038D-01
MO Center= -7.8D-01, 1.7D+00, 7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.090415 3 C s 74 10.625828 3 C py
101 -8.391906 4 N s 237 7.740734 10 C s
14 7.693203 1 C s 140 7.241619 6 C s
43 -7.178343 2 C s 314 -6.900787 15 H s
315 -6.394813 15 H s 136 5.486236 6 C s
Vector 106 Occ=0.000000D+00 E= 6.114319D-01
MO Center= 1.9D-01, 2.1D-01, 2.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.491754 10 C pz 139 1.211330 6 C pz
43 -0.805607 2 C s 42 -0.787686 2 C pz
14 0.776005 1 C s 154 0.658359 6 C dyz
104 -0.638304 4 N pz 136 0.627266 6 C s
201 -0.546702 8 N pz 84 -0.515928 3 C dxz
Vector 107 Occ=0.000000D+00 E= 6.141556D-01
MO Center= -4.9D-01, 1.1D-01, 3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.765750 6 C s 14 15.493357 1 C s
43 -15.481411 2 C s 39 -9.673355 2 C s
198 -8.196109 8 N s 237 7.887206 10 C s
10 7.220746 1 C s 45 6.297308 2 C py
101 -5.775524 4 N s 44 5.335456 2 C px
Vector 108 Occ=0.000000D+00 E= 6.237353D-01
MO Center= -8.1D-01, 3.3D-01, 4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.056079 2 C pz 42 -1.860105 2 C pz
236 1.198625 10 C pz 17 -0.915673 1 C pz
240 -0.809220 10 C pz 13 0.795931 1 C pz
75 -0.792324 3 C pz 249 -0.602734 10 C dxz
154 -0.583827 6 C dyz 38 0.531688 2 C pz
Vector 109 Occ=0.000000D+00 E= 6.323532D-01
MO Center= 8.4D-01, 4.8D-01, -3.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.602006 2 C s 14 -13.933912 1 C s
199 -8.460239 8 N px 136 -8.383449 6 C s
102 7.739755 4 N px 237 -7.357037 10 C s
142 -7.240394 6 C py 44 -7.141628 2 C px
72 6.945228 3 C s 198 -5.883468 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414680D-01
MO Center= 7.4D-01, 2.6D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.442049 6 C s 39 9.950514 2 C s
10 -9.838904 1 C s 14 -8.263712 1 C s
140 7.680904 6 C s 169 -5.755606 7 O s
132 -5.618585 6 C s 238 -4.092603 10 C px
200 -3.542271 8 N py 304 3.401362 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568388D-01
MO Center= 1.6D-01, 1.2D-01, -9.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.205919 10 C s 43 12.675111 2 C s
68 9.001831 3 C s 101 -7.970438 4 N s
238 7.036547 10 C px 72 4.993905 3 C s
198 -4.490708 8 N s 44 -4.390125 2 C px
229 -4.409059 10 C s 199 4.153387 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692913D-01
MO Center= -6.0D-01, -2.7D-01, 5.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.423991 2 C s 10 9.339609 1 C s
266 -6.386625 11 O s 233 5.871486 10 C s
74 5.815064 3 C py 40 4.733571 2 C px
45 -4.008866 2 C py 68 3.940147 3 C s
234 -3.766942 10 C px 314 -3.635977 15 H s
Vector 113 Occ=0.000000D+00 E= 6.843027D-01
MO Center= -5.2D-01, -1.2D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.530350 10 C s 39 11.030847 2 C s
14 -7.019782 1 C s 200 6.685429 8 N py
44 6.583124 2 C px 103 6.254256 4 N py
119 -5.706434 5 H s 140 -5.096681 6 C s
40 4.890309 2 C px 216 4.880197 9 H s
Vector 114 Occ=0.000000D+00 E= 6.912988D-01
MO Center= 4.2D-01, 9.1D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.544351 2 C pz 13 -1.322442 1 C pz
104 -1.056723 4 N pz 39 -0.980009 2 C s
233 0.964570 10 C s 304 -0.919242 14 H s
75 0.907922 3 C pz 126 0.754168 5 H pz
46 -0.713955 2 C pz 103 -0.610079 4 N py
Vector 115 Occ=0.000000D+00 E= 6.962739D-01
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.383715 8 N py 216 7.855466 9 H s
68 7.325550 3 C s 238 6.711706 10 C px
103 6.615100 4 N py 119 -6.192193 5 H s
10 -5.663023 1 C s 44 -5.567167 2 C px
101 5.594422 4 N s 198 -5.183591 8 N s
Vector 116 Occ=0.000000D+00 E= 7.109741D-01
MO Center= 3.1D-01, -6.0D-01, -6.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.074310 8 N s 46 -1.825953 2 C pz
201 -1.711201 8 N pz 240 1.544889 10 C pz
39 1.204702 2 C s 68 -1.190498 3 C s
140 -1.107510 6 C s 139 1.032639 6 C pz
41 0.993652 2 C py 17 0.962829 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.122481D-01
MO Center= 3.4D-01, -1.2D-01, 5.3D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.605554 8 N s 39 7.772561 2 C s
140 -6.410409 6 C s 68 -5.530492 3 C s
41 5.349559 2 C py 101 -5.360678 4 N s
97 -4.686304 4 N s 70 4.614883 3 C py
10 -3.932626 1 C s 138 3.787774 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351060D-01
MO Center= 7.6D-01, 2.7D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.714469 1 C s 43 -18.331905 2 C s
140 -13.648624 6 C s 237 12.869307 10 C s
44 11.241479 2 C px 198 -6.662892 8 N s
101 6.362887 4 N s 233 6.351464 10 C s
15 5.367174 1 C px 68 5.362661 3 C s
Vector 119 Occ=0.000000D+00 E= 7.512046D-01
MO Center= 8.6D-02, -6.5D-02, -9.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.078612 2 C s 68 -12.732371 3 C s
43 12.267180 2 C s 198 -7.498117 8 N s
40 7.393028 2 C px 103 -7.379852 4 N py
97 6.880204 4 N s 235 -6.713558 10 C py
72 5.882835 3 C s 74 5.757588 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710367D-01
MO Center= 3.9D-01, 9.0D-03, -2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.224668 2 C pz 201 1.142963 8 N pz
240 -1.074634 10 C pz 17 -1.068888 1 C pz
154 0.971572 6 C dyz 236 -0.800918 10 C pz
305 -0.793892 14 H s 295 0.787919 13 H s
251 0.671981 10 C dyz 71 -0.653883 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.777171D-01
MO Center= 3.4D-01, 1.2D+00, -1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.095790 4 N pz 100 -1.155862 4 N pz
42 1.102388 2 C pz 75 -1.064358 3 C pz
71 -1.028151 3 C pz 143 -0.898863 6 C pz
236 -0.758662 10 C pz 13 -0.740465 1 C pz
201 0.734815 8 N pz 96 0.679234 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918500D-01
MO Center= 4.6D-01, 6.4D-01, -2.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.432529 8 N s 101 14.278713 4 N s
68 -9.864020 3 C s 103 -8.782034 4 N py
97 -8.138076 4 N s 233 5.945488 10 C s
45 -5.851954 2 C py 199 5.409976 8 N px
119 5.353939 5 H s 70 5.230357 3 C py
Vector 123 Occ=0.000000D+00 E= 8.107264D-01
MO Center= 1.2D-01, -3.1D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.047317 1 C s 43 -5.194779 2 C s
10 -3.107071 1 C s 39 2.906281 2 C s
44 2.674296 2 C px 101 -2.572083 4 N s
237 2.549240 10 C s 97 2.039892 4 N s
233 -1.959693 10 C s 40 -1.791093 2 C px
Vector 124 Occ=0.000000D+00 E= 8.120819D-01
MO Center= -2.0D-01, 4.4D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.880609 1 C s 43 -15.871657 2 C s
39 9.519245 2 C s 10 -9.364658 1 C s
44 8.172445 2 C px 237 8.047329 10 C s
101 -7.561111 4 N s 97 6.109447 4 N s
233 -5.926756 10 C s 136 -5.460090 6 C s
Vector 125 Occ=0.000000D+00 E= 8.337011D-01
MO Center= -1.6D+00, 2.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.779382 2 C pz 249 0.744562 10 C dxz
84 0.740586 3 C dxz 233 -0.697480 10 C s
86 0.613515 3 C dyz 152 0.566708 6 C dxz
310 -0.521087 14 H py 300 0.501160 13 H py
101 -0.497801 4 N s 291 -0.496319 12 H pz
Vector 126 Occ=0.000000D+00 E= 8.407065D-01
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.344743 2 C s 233 -10.795389 10 C s
140 -6.281596 6 C s 14 6.243788 1 C s
10 -4.895764 1 C s 97 4.633480 4 N s
73 4.287156 3 C px 41 -3.870768 2 C py
169 -3.822080 7 O s 200 3.815720 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584677D-01
MO Center= -2.8D-01, 6.0D-01, 1.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.868782 1 C s 69 -6.948238 3 C px
39 -6.542108 2 C s 138 5.987677 6 C py
234 5.539893 10 C px 198 5.482205 8 N s
41 -5.014860 2 C py 98 -4.540968 4 N px
40 4.176731 2 C px 43 4.074197 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931052D-01
MO Center= -6.9D-01, 2.5D-01, 1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.914535 6 C dxz 100 0.879444 4 N pz
194 -0.833898 8 N s 10 0.720961 1 C s
249 -0.643493 10 C dxz 104 -0.637213 4 N pz
84 -0.611424 3 C dxz 14 -0.531517 1 C s
291 -0.533650 12 H pz 143 0.391958 6 C pz
Vector 129 Occ=0.000000D+00 E= 9.024597D-01
MO Center= 1.1D-01, -1.1D-01, 7.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.869187 8 N s 10 8.530623 1 C s
97 7.834619 4 N s 266 6.014460 11 O s
262 5.600167 11 O s 235 5.547911 10 C py
233 -4.974684 10 C s 39 -4.562410 2 C s
138 -4.438619 6 C py 234 4.216583 10 C px
Vector 130 Occ=0.000000D+00 E= 9.174891D-01
MO Center= -4.0D-01, -9.4D-02, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.299639 8 N s 14 5.957000 1 C s
138 4.495810 6 C py 43 -4.206398 2 C s
237 4.033306 10 C s 97 -3.668722 4 N s
233 -3.620254 10 C s 40 3.502645 2 C px
234 -3.456513 10 C px 199 3.102990 8 N px
Vector 131 Occ=0.000000D+00 E= 9.471008D-01
MO Center= 8.8D-02, -2.7D-01, -8.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.257025 1 C s 43 -12.956075 2 C s
194 12.324638 8 N s 39 -9.771723 2 C s
234 -8.779353 10 C px 136 -7.670022 6 C s
137 7.512826 6 C px 140 -6.910732 6 C s
44 6.871563 2 C px 10 6.669201 1 C s
Vector 132 Occ=0.000000D+00 E= 9.673978D-01
MO Center= -1.2D+00, 5.2D-01, 8.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.929610 2 C pz 71 -1.517420 3 C pz
86 1.303484 3 C dyz 100 1.097634 4 N pz
236 -0.823864 10 C pz 13 -0.810226 1 C pz
197 0.578948 8 N pz 303 -0.573279 14 H s
293 0.569610 13 H s 17 0.537991 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926512D-01
MO Center= -8.5D-02, 2.4D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.000851 8 N pz 71 1.313793 3 C pz
154 1.308464 6 C dyz 100 -1.100399 4 N pz
13 0.932971 1 C pz 28 -0.898751 1 C dyz
249 -0.897088 10 C dxz 68 0.861781 3 C s
321 -0.798564 15 H pz 303 0.746744 14 H s
Vector 134 Occ=0.000000D+00 E= 9.989908D-01
MO Center= -5.9D-01, 7.0D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.912547 3 C s 97 -10.885188 4 N s
40 -9.390020 2 C px 39 -6.602584 2 C s
234 5.658602 10 C px 41 -5.210783 2 C py
43 5.033169 2 C s 70 -4.946525 3 C py
14 -4.177643 1 C s 169 -4.037347 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019253D+00
MO Center= -6.4D-01, 4.0D-01, 4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.304975 10 C s 10 -8.175836 1 C s
97 -6.853823 4 N s 40 -6.661188 2 C px
136 6.567189 6 C s 69 6.334271 3 C px
41 6.227631 2 C py 68 5.684634 3 C s
235 4.296363 10 C py 102 3.335242 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047007D+00
MO Center= -7.6D-01, 8.1D-02, 6.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.689794 2 C px 10 3.480979 1 C s
233 -3.069612 10 C s 194 2.435031 8 N s
68 -2.333612 3 C s 235 -2.005674 10 C py
39 1.665680 2 C s 251 1.593975 10 C dyz
70 1.536144 3 C py 42 -1.514776 2 C pz
Vector 137 Occ=0.000000D+00 E= 1.048728D+00
MO Center= -1.1D+00, -1.0D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.528240 2 C px 10 8.893510 1 C s
233 -7.710585 10 C s 194 6.267151 8 N s
68 -5.727858 3 C s 235 -4.810013 10 C py
39 4.022339 2 C s 70 4.034141 3 C py
43 -3.569876 2 C s 169 3.412808 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066575D+00
MO Center= 2.7D-01, -2.2D-01, -1.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.771710 1 C pz 100 -1.449115 4 N pz
42 -1.200263 2 C pz 197 -1.104343 8 N pz
168 1.015321 7 O pz 265 0.973069 11 O pz
71 0.858208 3 C pz 172 -0.844096 7 O pz
139 0.838270 6 C pz 152 -0.825352 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094592D+00
MO Center= 4.0D-01, 3.7D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.545250 3 C s 40 -6.473310 2 C px
266 6.030716 11 O s 10 -5.770548 1 C s
70 -5.656986 3 C py 39 -5.492627 2 C s
169 -5.221447 7 O s 238 5.084377 10 C px
140 -4.858867 6 C s 235 4.846752 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105565D+00
MO Center= 3.6D-01, -6.2D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.271994 6 C s 39 -5.959164 2 C s
235 4.213429 10 C py 266 3.435509 11 O s
169 -3.004684 7 O s 141 2.625777 6 C px
196 -2.367652 8 N py 140 -2.335754 6 C s
239 2.228651 10 C py 41 2.173434 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109903D+00
MO Center= -8.6D-01, 1.5D-01, 3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.289859 1 C pz 293 -1.511104 13 H s
303 1.491487 14 H s 100 1.402772 4 N pz
28 -1.328736 1 C dyz 17 -1.068215 1 C pz
265 0.901320 11 O pz 240 0.869658 10 C pz
152 0.842501 6 C dxz 86 -0.803351 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116876D+00
MO Center= 6.3D-01, 2.5D-01, -4.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.534166 10 C s 39 -8.078802 2 C s
235 4.391600 10 C py 40 -4.230962 2 C px
41 3.999681 2 C py 43 -3.742433 2 C s
262 -3.304790 11 O s 10 -3.237951 1 C s
165 2.817715 7 O s 198 -2.652914 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123530D+00
MO Center= -2.1D-02, 6.3D-01, 7.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.167052 1 C pz 168 -1.099149 7 O pz
84 1.057667 3 C dxz 100 -1.033561 4 N pz
26 1.013457 1 C dxz 86 -0.929901 3 C dyz
42 -0.847247 2 C pz 46 0.788230 2 C pz
304 0.776361 14 H s 294 -0.749324 13 H s
Vector 144 Occ=0.000000D+00 E= 1.135500D+00
MO Center= -4.5D-02, -2.1D-01, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.490068 3 C s 43 6.416911 2 C s
41 -5.829956 2 C py 233 -5.673192 10 C s
39 -5.269648 2 C s 235 -5.188884 10 C py
70 -4.763691 3 C py 136 4.475704 6 C s
14 -4.123536 1 C s 99 4.020657 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140508D+00
MO Center= -1.9D-01, -1.0D+00, 9.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.347018 10 C s 136 9.200569 6 C s
194 -8.376837 8 N s 97 -8.091782 4 N s
266 -5.179074 11 O s 39 -4.875842 2 C s
137 -4.502632 6 C px 196 -3.657541 8 N py
43 3.511743 2 C s 41 3.487219 2 C py
Vector 146 Occ=0.000000D+00 E= 1.172397D+00
MO Center= 1.1D+00, 7.6D-02, -6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.433806 7 O pz 240 -1.336973 10 C pz
197 1.300162 8 N pz 139 -1.196206 6 C pz
46 1.165437 2 C pz 13 0.991346 1 C pz
172 -0.977997 7 O pz 100 0.956204 4 N pz
143 0.924943 6 C pz 249 -0.781529 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180137D+00
MO Center= 1.1D+00, 4.1D-02, -9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.183824 2 C s 43 5.486807 2 C s
41 5.095770 2 C py 233 -4.384001 10 C s
194 4.322164 8 N s 69 4.229469 3 C px
73 3.661221 3 C px 169 -3.612202 7 O s
142 -3.459397 6 C py 102 3.344283 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189960D+00
MO Center= -6.4D-01, 2.9D-01, 9.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.966182 1 C s 43 -19.287248 2 C s
136 -9.684376 6 C s 237 8.829230 10 C s
39 8.742620 2 C s 44 8.079243 2 C px
10 7.704068 1 C s 97 7.527945 4 N s
165 6.959934 7 O s 233 -6.722181 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190433D+00
MO Center= -1.0D+00, -1.1D+00, 3.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.373865 1 C s 43 -4.343016 2 C s
13 2.472675 1 C pz 237 2.013459 10 C s
44 1.898971 2 C px 136 -1.903355 6 C s
97 1.767091 4 N s 39 1.647327 2 C s
10 1.620941 1 C s 42 -1.628889 2 C pz
Vector 150 Occ=0.000000D+00 E= 1.216400D+00
MO Center= -1.9D-01, 3.2D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.466429 2 C s 14 20.858301 1 C s
136 11.197141 6 C s 237 10.438595 10 C s
44 9.476569 2 C px 97 -8.290130 4 N s
194 -7.207636 8 N s 233 6.813695 10 C s
10 5.882887 1 C s 262 -5.370883 11 O s
Vector 151 Occ=0.000000D+00 E= 1.230049D+00
MO Center= -1.1D+00, -3.5D-01, 7.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.528573 2 C s 233 14.350628 10 C s
14 -12.512233 1 C s 10 -9.080036 1 C s
44 -7.096187 2 C px 41 6.939547 2 C py
235 6.969591 10 C py 237 -6.593772 10 C s
40 -5.459999 2 C px 238 5.037515 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234092D+00
MO Center= -9.4D-01, 1.5D-01, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.125924 2 C s 39 3.800017 2 C s
14 -3.390293 1 C s 233 -3.026517 10 C s
136 -2.280296 6 C s 44 -1.831554 2 C px
237 -1.760254 10 C s 57 1.613589 2 C dyz
97 1.617204 4 N s 68 -1.587692 3 C s
Vector 153 Occ=0.000000D+00 E= 1.239115D+00
MO Center= -4.0D-01, 8.0D-02, 7.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.028060 2 C s 39 19.382588 2 C s
14 -17.170235 1 C s 233 -15.643116 10 C s
136 -13.021860 6 C s 97 9.508566 4 N s
44 -8.901977 2 C px 237 -8.876894 10 C s
68 -6.883228 3 C s 70 6.627186 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256070D+00
MO Center= -7.0D-01, 2.0D-01, 4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.151540 10 C s 39 9.836149 2 C s
43 -7.121614 2 C s 68 -6.048381 3 C s
14 5.904069 1 C s 41 -5.213803 2 C py
235 -4.481292 10 C py 44 3.949187 2 C px
64 3.457678 3 C s 97 -3.313860 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276066D+00
MO Center= -6.7D-01, 7.1D-01, 6.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.546249 3 C s 39 -12.553893 2 C s
70 -10.655547 3 C py 194 -10.370374 8 N s
40 -9.928108 2 C px 41 -9.611351 2 C py
101 -9.169127 4 N s 97 -9.011274 4 N s
234 6.353939 10 C px 98 6.121425 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281438D+00
MO Center= -6.3D-01, -1.3D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.922600 2 C s 43 6.625353 2 C s
136 -6.560579 6 C s 262 -6.230560 11 O s
97 -6.021996 4 N s 233 6.038441 10 C s
69 5.919805 3 C px 98 5.886929 4 N px
140 -5.745220 6 C s 238 5.660793 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303079D+00
MO Center= -1.0D+00, -5.0D-02, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.168922 1 C pz 55 1.618971 2 C dxz
57 -1.306615 2 C dyz 304 1.153856 14 H s
294 -1.059676 13 H s 210 0.815249 8 N dxz
251 -0.817036 10 C dyz 86 0.734158 3 C dyz
28 0.713708 1 C dyz 291 -0.710044 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313735D+00
MO Center= -7.2D-01, -2.2D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.870472 2 C s 136 -10.315608 6 C s
233 9.410171 10 C s 194 7.326617 8 N s
68 -5.521542 3 C s 196 5.092955 8 N py
235 -4.929218 10 C py 262 -4.504259 11 O s
43 4.049865 2 C s 70 3.781433 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340949D+00
MO Center= -5.7D-01, 3.9D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.542999 10 C s 43 10.962207 2 C s
68 -8.374663 3 C s 41 7.351468 2 C py
136 -5.911779 6 C s 165 5.442575 7 O s
14 -5.228018 1 C s 103 -4.673065 4 N py
44 -4.341516 2 C px 69 4.323713 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351955D+00
MO Center= 1.1D-01, 1.4D-01, -8.1D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.122910 2 C s 138 -5.506418 6 C py
69 4.871601 3 C px 41 4.726651 2 C py
99 -4.694751 4 N py 137 4.388161 6 C px
199 -4.353503 8 N px 98 4.211342 4 N px
233 -4.181883 10 C s 10 -3.828900 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373411D+00
MO Center= -2.6D-01, -4.6D-02, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.291481 1 C dyz 136 1.347242 6 C s
26 -1.236079 1 C dxz 212 -1.234151 8 N dyz
43 -1.199393 2 C s 262 1.072419 11 O s
46 -1.029080 2 C pz 235 0.969311 10 C py
17 0.950670 1 C pz 210 -0.870601 8 N dxz
Vector 162 Occ=0.000000D+00 E= 1.379985D+00
MO Center= -2.9D-01, 5.7D-01, 2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.666372 6 C s 43 -9.102176 2 C s
262 7.795059 11 O s 233 6.758827 10 C s
235 6.637574 10 C py 68 -5.042390 3 C s
14 4.894440 1 C s 165 -4.538512 7 O s
40 -4.160303 2 C px 39 3.935119 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397356D+00
MO Center= 4.2D-01, 9.7D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.286116 3 C s 233 -9.081702 10 C s
119 -6.145432 5 H s 102 5.556946 4 N px
195 -5.380400 8 N px 234 -4.102112 10 C px
199 -3.726936 8 N px 64 -3.342555 3 C s
98 3.359115 4 N px 103 3.348558 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412633D+00
MO Center= -2.9D-01, -3.4D-01, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.732123 6 C s 39 7.441486 2 C s
68 -7.463996 3 C s 43 -6.108104 2 C s
137 -5.430370 6 C px 262 -5.158812 11 O s
235 -4.863581 10 C py 216 -4.678288 9 H s
165 3.998978 7 O s 69 -3.966554 3 C px
Vector 165 Occ=0.000000D+00 E= 1.425987D+00
MO Center= -1.9D+00, -7.9D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.594610 1 C dyz 13 2.575700 1 C pz
293 -2.557602 13 H s 303 2.569168 14 H s
9 1.743663 1 C pz 304 1.744963 14 H s
294 -1.674996 13 H s 301 1.447619 13 H pz
311 1.399775 14 H pz 305 -1.048338 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446796D+00
MO Center= -5.5D-01, -5.9D-03, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.234269 2 C s 233 4.618905 10 C s
216 -4.590017 9 H s 14 -4.149766 1 C s
45 -3.795938 2 C py 198 3.686783 8 N s
68 3.498717 3 C s 195 3.493353 8 N px
136 -3.383266 6 C s 39 -3.292616 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455089D+00
MO Center= -2.8D-01, 2.4D-01, 2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.112404 2 C px 136 11.391746 6 C s
39 9.194347 2 C s 97 8.954448 4 N s
68 -7.459302 3 C s 235 -7.470075 10 C py
70 7.270344 3 C py 194 6.384111 8 N s
266 -6.110258 11 O s 233 5.985577 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468651D+00
MO Center= -7.5D-01, 7.7D-03, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.975206 3 C s 136 8.873759 6 C s
101 -8.038151 4 N s 39 -6.624202 2 C s
10 5.505621 1 C s 97 -5.257726 4 N s
233 4.893018 10 C s 195 -3.871167 8 N px
41 -3.834057 2 C py 64 -3.680107 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480706D+00
MO Center= -2.6D-01, 3.1D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.997685 2 C dyz 26 1.879908 1 C dxz
28 -1.840136 1 C dyz 84 1.666357 3 C dxz
86 1.444488 3 C dyz 55 1.389569 2 C dxz
113 1.220447 4 N dxz 212 -0.818589 8 N dyz
14 0.722616 1 C s 291 0.719466 12 H pz
Vector 170 Occ=0.000000D+00 E= 1.486372D+00
MO Center= -7.2D-01, 8.5D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.063379 1 C s 43 -7.863662 2 C s
10 7.368341 1 C s 39 6.333963 2 C s
136 -6.365524 6 C s 74 6.051510 3 C py
103 -5.761290 4 N py 68 -5.397039 3 C s
70 5.105674 3 C py 119 4.919315 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492513D+00
MO Center= -1.6D-01, 1.8D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.171576 1 C dyz 293 1.998643 13 H s
303 -1.989492 14 H s 13 -1.572177 1 C pz
26 1.431856 1 C dxz 210 -1.277877 8 N dxz
57 -1.175173 2 C dyz 251 -1.088543 10 C dyz
295 -1.036175 13 H s 305 1.024949 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510986D+00
MO Center= -1.2D+00, 2.2D-01, 6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.736179 2 C s 233 -14.092448 10 C s
68 -13.996258 3 C s 10 -12.826918 1 C s
195 -5.816716 8 N px 40 5.230783 2 C px
198 4.832011 8 N s 6 4.419851 1 C s
29 4.159631 1 C dzz 70 4.049020 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519783D+00
MO Center= 2.0D-01, 3.0D-01, 1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.248348 1 C dxz 303 -1.531776 14 H s
293 1.464150 13 H s 212 -1.367341 8 N dyz
84 -1.318571 3 C dxz 115 1.310211 4 N dyz
13 -1.215943 1 C pz 152 -1.194585 6 C dxz
294 1.015294 13 H s 55 1.005485 2 C dxz
Vector 174 Occ=0.000000D+00 E= 1.522996D+00
MO Center= 1.2D-01, -3.5D-01, -9.0D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.761201 2 C s 198 -11.660429 8 N s
68 -11.474915 3 C s 97 8.752716 4 N s
101 7.666361 4 N s 194 -7.177062 8 N s
40 6.419829 2 C px 138 -5.919719 6 C py
70 5.365138 3 C py 14 4.937959 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533565D+00
MO Center= 6.3D-01, 3.6D-01, -5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.765875 6 C s 137 -12.235315 6 C px
165 11.107039 7 O s 97 -9.880207 4 N s
101 -8.500406 4 N s 194 -8.343695 8 N s
68 7.555807 3 C s 195 6.676798 8 N px
99 6.477254 4 N py 132 -5.796295 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565710D+00
MO Center= -1.7D-01, 4.1D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.418596 4 N px 41 8.216185 2 C py
233 8.081690 10 C s 69 7.883483 3 C px
235 6.036185 10 C py 138 -5.482381 6 C py
14 -4.705507 1 C s 140 4.351319 6 C s
40 -3.933146 2 C px 99 -3.844196 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591706D+00
MO Center= -1.1D+00, 6.5D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.251495 8 N s 98 -6.080989 4 N px
234 -6.011718 10 C px 41 5.435989 2 C py
140 -4.438192 6 C s 40 4.403691 2 C px
195 -4.139315 8 N px 165 -3.997994 7 O s
64 -3.823568 3 C s 262 -3.807091 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619115D+00
MO Center= -8.0D-01, 3.4D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.027618 10 C s 10 -3.885710 1 C s
40 -3.866812 2 C px 14 3.668975 1 C s
235 3.663454 10 C py 39 -3.474747 2 C s
68 3.054085 3 C s 262 2.995022 11 O s
27 2.377550 1 C dyy 6 2.359576 1 C s
Vector 179 Occ=0.000000D+00 E= 1.619765D+00
MO Center= -7.6D-01, 3.2D-01, -2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.278696 10 C s 39 -4.944966 2 C s
40 -4.490834 2 C px 235 4.479458 10 C py
68 3.966984 3 C s 10 -3.848348 1 C s
262 3.704584 11 O s 14 3.600708 1 C s
229 -2.305262 10 C s 119 2.271894 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637562D+00
MO Center= -1.1D+00, -2.6D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.895122 2 C s 233 -16.731321 10 C s
68 -15.941915 3 C s 235 -13.196900 10 C py
40 12.845215 2 C px 262 -11.811656 11 O s
194 10.850460 8 N s 198 8.147526 8 N s
234 -7.462557 10 C px 196 6.648688 8 N py
Vector 181 Occ=0.000000D+00 E= 1.675943D+00
MO Center= -2.8D-01, 3.3D-01, 2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.381220 1 C s 43 -12.432109 2 C s
237 7.529847 10 C s 99 6.512435 4 N py
140 -6.074324 6 C s 137 -5.925733 6 C px
44 4.845025 2 C px 196 -4.070372 8 N py
136 4.041103 6 C s 6 3.727574 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739159D+00
MO Center= 1.1D+00, 3.6D-01, -7.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.347891 6 C s 194 -7.236608 8 N s
137 -6.786074 6 C px 97 -6.496551 4 N s
68 6.083250 3 C s 99 5.576885 4 N py
140 4.947208 6 C s 196 -4.571169 8 N py
198 -4.214423 8 N s 14 -4.118206 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775569D+00
MO Center= 5.2D-01, -7.5D-01, -4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.345943 10 C dxz 154 1.298648 6 C dyz
278 1.176098 11 O dxz 183 -1.111533 7 O dyz
57 1.084558 2 C dyz 251 0.858207 10 C dyz
197 0.840717 8 N pz 115 0.703192 4 N dyz
55 -0.605382 2 C dxz 100 -0.593038 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.782365D+00
MO Center= -3.9D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.391860 1 C s 233 -5.583614 10 C s
39 -5.054719 2 C s 195 -4.743045 8 N px
137 4.465030 6 C px 41 -4.109351 2 C py
196 3.611233 8 N py 136 -3.570000 6 C s
215 3.561167 9 H s 194 3.324637 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786698D+00
MO Center= 2.3D-01, -1.1D-01, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.545842 2 C s 233 -7.974984 10 C s
196 6.556992 8 N py 235 -5.833447 10 C py
98 4.871985 4 N px 215 4.280168 9 H s
64 4.242266 3 C s 85 3.692285 3 C dyy
216 3.661999 9 H s 10 -3.467434 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835217D+00
MO Center= 3.4D-01, -1.2D-01, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.671187 10 C px 41 -5.894435 2 C py
195 5.893008 8 N px 138 5.781970 6 C py
14 -5.659057 1 C s 43 5.661534 2 C s
196 4.739284 8 N py 233 -3.989848 10 C s
235 -3.897132 10 C py 69 -3.794481 3 C px
Vector 187 Occ=0.000000D+00 E= 1.850944D+00
MO Center= 3.9D-01, -3.5D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.271815 8 N s 97 -5.623493 4 N s
43 -4.043671 2 C s 14 3.414462 1 C s
233 -3.053973 10 C s 41 -2.512194 2 C py
216 -2.373832 9 H s 200 -2.205214 8 N py
190 -2.099899 8 N s 213 -2.061092 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928068D+00
MO Center= -6.8D-01, 7.1D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.740973 1 C s 194 6.717753 8 N s
97 -4.897007 4 N s 41 4.725025 2 C py
14 4.547939 1 C s 56 3.868877 2 C dyy
82 -3.739639 3 C dxx 69 3.608843 3 C px
43 -3.300353 2 C s 6 -3.116719 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985529D+00
MO Center= 7.8D-01, -2.5D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.152133 6 C dyz 249 1.925002 10 C dxz
57 -1.741619 2 C dyz 210 1.684125 8 N dxz
113 -1.412134 4 N dxz 84 -1.329894 3 C dxz
183 -1.088680 7 O dyz 212 0.882404 8 N dyz
86 -0.702941 3 C dyz 278 -0.705840 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011018D+00
MO Center= 8.0D-01, 6.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.162112 4 N s 194 9.653634 8 N s
68 -7.782534 3 C s 233 -7.216637 10 C s
39 7.175202 2 C s 136 -5.410528 6 C s
14 4.838617 1 C s 137 4.708828 6 C px
101 -4.234080 4 N s 93 -3.996195 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039003D+00
MO Center= 3.1D-01, 4.1D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.117665 8 N s 14 9.507884 1 C s
43 -8.892624 2 C s 97 -6.357349 4 N s
198 -4.875383 8 N s 237 4.584909 10 C s
85 3.300955 3 C dyy 44 3.268505 2 C px
41 -3.062994 2 C py 138 2.853873 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069446D+00
MO Center= 8.5D-02, -7.0D-02, -9.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.390260 8 N s 97 16.548622 4 N s
68 -14.078940 3 C s 136 -10.134275 6 C s
40 10.008942 2 C px 39 9.951669 2 C s
137 7.477640 6 C px 233 -6.748556 10 C s
70 6.496864 3 C py 235 -6.139082 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086868D+00
MO Center= 1.7D+00, -5.2D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.409685 6 C dxz 181 1.957153 7 O dxz
168 -1.183408 7 O pz 251 1.017331 10 C dyz
115 -0.802850 4 N dyz 280 0.718042 11 O dyz
194 -0.642317 8 N s 278 0.552114 11 O dxz
265 0.519086 11 O pz 55 -0.515561 2 C dxz
Vector 194 Occ=0.000000D+00 E= 2.125688D+00
MO Center= -2.4D-01, -1.1D+00, 5.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.604199 10 C dyz 280 1.779032 11 O dyz
55 -1.568780 2 C dxz 152 -1.376729 6 C dxz
26 -1.352882 1 C dxz 265 1.236920 11 O pz
212 -1.132967 8 N dyz 249 1.095605 10 C dxz
278 0.885990 11 O dxz 181 -0.874010 7 O dxz
Vector 195 Occ=0.000000D+00 E= 2.133356D+00
MO Center= 1.8D-01, 8.6D-01, 6.4D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.075603 4 N s 198 -6.667715 8 N s
97 -6.112579 4 N s 68 -6.001253 3 C s
233 6.019435 10 C s 83 -5.420352 3 C dxy
313 -4.600901 15 H s 118 3.720459 5 H s
112 -3.685905 4 N dxy 85 3.282683 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285788D+00
MO Center= 9.3D-01, 1.3D-01, -6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.721170 2 C s 118 5.436494 5 H s
136 -5.380363 6 C s 215 5.292092 9 H s
137 4.276517 6 C px 14 -4.110453 1 C s
194 4.069837 8 N s 211 -3.992018 8 N dyy
101 3.945564 4 N s 150 3.820144 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328240D+00
MO Center= -4.7D-02, -5.6D-01, -2.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.359442 9 H s 248 6.003770 10 C dxy
209 4.185223 8 N dxy 137 4.082070 6 C px
53 -3.697400 2 C dxx 165 -3.641831 7 O s
195 -3.565493 8 N px 56 3.215914 2 C dyy
198 2.768121 8 N s 196 2.622927 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355296D+00
MO Center= 6.2D-01, -1.3D-02, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.779624 8 N s 233 -5.116349 10 C s
118 -4.746772 5 H s 190 -4.410996 8 N s
208 -3.881061 8 N dxx 313 3.697175 15 H s
211 -3.571813 8 N dyy 40 3.219083 2 C px
83 3.090190 3 C dxy 215 3.062492 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408089D+00
MO Center= 4.8D-01, 3.7D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.040437 3 C s 118 3.835248 5 H s
111 -3.671492 4 N dxx 85 3.511642 3 C dyy
68 -3.371424 3 C s 39 3.120179 2 C s
93 -2.924615 4 N s 153 2.931585 6 C dyy
114 -2.856902 4 N dyy 53 -2.775687 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552239D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.330169 13 H s 303 -2.314569 14 H s
13 -1.488495 1 C pz 17 1.205493 1 C pz
292 -0.940414 13 H s 302 0.935859 14 H s
295 -0.914602 13 H s 305 0.919077 14 H s
9 -0.695503 1 C pz 67 0.613838 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598042D+00
MO Center= 5.2D-01, -5.7D-01, -4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.948420 2 C s 165 5.737114 7 O s
43 -4.930876 2 C s 14 4.646291 1 C s
262 -3.848214 11 O s 68 -3.280388 3 C s
250 3.142466 10 C dyy 166 -2.994275 7 O px
194 2.962784 8 N s 151 2.923182 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614969D+00
MO Center= 2.9D-01, -7.7D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.424104 11 O s 264 3.749560 11 O py
235 3.587302 10 C py 151 -3.150125 6 C dxy
43 -2.584512 2 C s 248 -2.524643 10 C dxy
247 -2.464455 10 C dxx 229 -2.410254 10 C s
101 2.255149 4 N s 233 -2.201938 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638601D+00
MO Center= 6.9D-01, -4.4D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.313557 11 O s 165 -6.280980 7 O s
235 6.045978 10 C py 194 -4.154866 8 N s
137 3.891230 6 C px 40 -3.509022 2 C px
39 -3.344445 2 C s 264 3.359772 11 O py
43 -3.248899 2 C s 151 2.999612 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715607D+00
MO Center= 1.2D+00, -3.9D-01, -8.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.643560 7 O s 14 -7.671535 1 C s
43 6.154980 2 C s 262 5.058832 11 O s
166 -4.636761 7 O px 132 -4.543779 6 C s
137 -4.533645 6 C px 194 -4.155656 8 N s
237 -3.588729 10 C s 44 -3.541191 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733237D+00
MO Center= -2.4D-01, 1.0D-01, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.220997 2 C pz 38 1.027935 2 C pz
26 -0.910244 1 C dxz 135 0.874210 6 C pz
232 0.813295 10 C pz 293 -0.807344 13 H s
303 0.800131 14 H s 34 -0.794807 2 C pz
240 -0.690143 10 C pz 131 -0.662996 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778914D+00
MO Center= -2.2D+00, 4.8D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.600983 11 O s 194 4.459399 8 N s
283 -4.304418 12 H s 39 -3.651293 2 C s
165 -3.448569 7 O s 97 3.324170 4 N s
12 2.819380 1 C py 137 2.796868 6 C px
233 -2.732629 10 C s 238 2.664667 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832426D+00
MO Center= 1.9D-01, 7.3D-01, -1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.282568 6 C pz 293 -1.234098 13 H s
303 1.193775 14 H s 67 1.171504 3 C pz
13 0.938118 1 C pz 131 0.843007 6 C pz
63 -0.827637 3 C pz 139 0.603850 6 C pz
181 -0.565454 7 O dxz 113 0.524315 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909804D+00
MO Center= -5.1D-01, -5.5D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.592953 10 C pz 303 -1.317601 14 H s
293 1.274872 13 H s 13 -1.157564 1 C pz
228 -1.036205 10 C pz 236 -0.820219 10 C pz
135 -0.789845 6 C pz 42 0.682046 2 C pz
57 0.622414 2 C dyz 280 -0.592328 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948107D+00
MO Center= -4.3D-01, 5.2D-01, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.442975 2 C pz 86 0.953454 3 C dyz
34 -0.937219 2 C pz 67 -0.884290 3 C pz
135 -0.822640 6 C pz 63 0.589772 3 C pz
139 0.577984 6 C pz 251 -0.575086 10 C dyz
42 -0.530549 2 C pz 131 0.526836 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965496D+00
MO Center= -7.5D-01, 6.1D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.528554 1 C s 43 -4.558076 2 C s
313 -3.814668 15 H s 140 -3.548977 6 C s
97 3.133334 4 N s 70 2.876531 3 C py
165 -2.864833 7 O s 198 -2.872910 8 N s
266 2.844660 11 O s 136 -2.793669 6 C s
Vector 211 Occ=0.000000D+00 E= 3.032971D+00
MO Center= 3.0D-01, 5.1D-02, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.896338 8 N s 215 3.731378 9 H s
118 -3.531837 5 H s 196 3.107378 8 N py
68 -2.879385 3 C s 99 2.466125 4 N py
266 -2.455435 11 O s 97 2.321394 4 N s
101 -2.320832 4 N s 283 -2.237454 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074424D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.177589 2 C s 68 -8.905494 3 C s
70 5.399460 3 C py 40 5.182384 2 C px
101 4.747567 4 N s 262 -4.654724 11 O s
97 4.628139 4 N s 99 -4.396288 4 N py
14 -4.337400 1 C s 233 -4.186365 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108765D+00
MO Center= -6.6D-01, -2.6D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.337849 12 H s 198 3.033808 8 N s
215 2.996338 9 H s 196 2.949268 8 N py
6 -2.863276 1 C s 10 -2.788535 1 C s
165 2.740851 7 O s 303 2.516452 14 H s
293 2.440381 13 H s 68 2.181201 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131347D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.596607 13 H s 303 -1.349853 14 H s
13 -1.012062 1 C pz 28 1.005758 1 C dyz
80 0.740657 3 C dyz 22 -0.723561 1 C dyz
243 -0.726466 10 C dxz 9 -0.573269 1 C pz
51 -0.553465 2 C dyz 38 0.471256 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170983D+00
MO Center= -1.3D+00, 3.9D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.424714 1 C dxz 303 -1.375883 14 H s
293 1.306010 13 H s 13 -1.054334 1 C pz
20 -0.892791 1 C dxz 28 0.863217 1 C dyz
80 -0.838439 3 C dyz 9 -0.695716 1 C pz
17 0.614201 1 C pz 49 0.591045 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194551D+00
MO Center= 2.7D-01, 1.5D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.670022 7 O s 68 5.004327 3 C s
97 -4.019115 4 N s 233 3.849506 10 C s
101 -2.894569 4 N s 64 -2.705082 3 C s
40 -2.688049 2 C px 14 2.578234 1 C s
99 2.524287 4 N py 82 -2.409109 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199126D+00
MO Center= -1.3D+00, 2.9D-01, 9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.709039 1 C s 68 2.535851 3 C s
64 -2.358567 3 C s 10 2.002325 1 C s
85 -1.915538 3 C dyy 43 -1.896649 2 C s
165 -1.894430 7 O s 262 1.840345 11 O s
233 1.828438 10 C s 6 -1.693809 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229762D+00
MO Center= -3.3D-01, 2.7D-01, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.009365 6 C dyz 78 -0.845833 3 C dxz
28 0.724965 1 C dyz 26 0.675511 1 C dxz
245 -0.658512 10 C dyz 20 -0.623852 1 C dxz
146 0.563992 6 C dxz 57 -0.551095 2 C dyz
154 -0.514140 6 C dyz 293 0.478750 13 H s
Vector 219 Occ=0.000000D+00 E= 3.237851D+00
MO Center= 1.1D+00, 2.9D-01, -7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.932720 7 O s 43 4.705081 2 C s
137 -3.999146 6 C px 68 -3.517210 3 C s
194 -3.304023 8 N s 39 2.767093 2 C s
140 -2.620439 6 C s 238 2.553259 10 C px
179 -2.302752 7 O dxx 182 -2.188758 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254848D+00
MO Center= -8.3D-01, -1.7D-01, 5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.116914 11 O s 43 -3.673909 2 C s
14 3.353218 1 C s 68 2.843055 3 C s
136 2.630748 6 C s 235 2.512589 10 C py
194 -2.496473 8 N s 196 -2.278285 8 N py
266 -2.101352 11 O s 41 -2.033654 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290447D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.472924 6 C dyz 154 -1.257010 6 C dyz
51 -0.600904 2 C dyz 146 -0.595973 6 C dxz
78 0.503323 3 C dxz 84 -0.494491 3 C dxz
245 0.406518 10 C dyz 100 0.399193 4 N pz
96 0.381519 4 N pz 57 0.377575 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311795D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.955796 11 O s 68 -4.137784 3 C s
43 3.880862 2 C s 14 -3.360485 1 C s
101 3.024777 4 N s 40 2.493520 2 C px
233 -2.414919 10 C s 10 2.160334 1 C s
266 -2.014867 11 O s 70 1.849285 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324797D+00
MO Center= -4.5D-01, 7.8D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.490961 2 C s 313 -3.521606 15 H s
136 -3.374107 6 C s 97 3.283629 4 N s
85 2.547865 3 C dyy 233 -2.520575 10 C s
53 -2.480579 2 C dxx 10 -2.193433 1 C s
165 2.189687 7 O s 35 -2.161219 2 C s
Vector 224 Occ=0.000000D+00 E= 3.340954D+00
MO Center= -1.4D+00, -3.0D-01, 9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.678364 11 O s 40 -7.029634 2 C px
39 -5.537700 2 C s 235 5.431563 10 C py
10 -5.315127 1 C s 165 -3.953970 7 O s
14 -2.783420 1 C s 293 2.450042 13 H s
303 2.375365 14 H s 194 -2.269724 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364166D+00
MO Center= 6.6D-01, 4.7D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.537322 6 C dxz 152 -1.037551 6 C dxz
78 0.871934 3 C dxz 262 -0.505637 11 O s
9 -0.437368 1 C pz 49 0.437585 2 C dxz
84 -0.427121 3 C dxz 303 -0.420830 14 H s
57 0.415691 2 C dyz 243 0.411350 10 C dxz
Vector 226 Occ=0.000000D+00 E= 3.375459D+00
MO Center= -6.1D-01, -3.0D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.606707 10 C dyz 251 -1.057634 10 C dyz
84 0.772677 3 C dxz 78 -0.734733 3 C dxz
26 0.484116 1 C dxz 28 -0.404375 1 C dyz
146 0.376279 6 C dxz 46 -0.373334 2 C pz
80 0.370331 3 C dyz 20 -0.347365 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404151D+00
MO Center= -3.7D-01, -2.6D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.668840 10 C dxz 243 1.564082 10 C dxz
80 0.912368 3 C dyz 42 -0.850845 2 C pz
154 0.647063 6 C dyz 86 -0.558886 3 C dyz
197 0.560840 8 N pz 233 0.483035 10 C s
46 0.470268 2 C pz 55 0.466280 2 C dxz
Vector 228 Occ=0.000000D+00 E= 3.430544D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.655634 4 N px 39 3.780599 2 C s
69 3.521172 3 C px 97 -3.179684 4 N s
234 -2.385952 10 C px 138 -2.339591 6 C py
195 -2.275572 8 N px 313 -1.798244 15 H s
64 1.715209 3 C s 41 1.689934 2 C py
Vector 229 Occ=0.000000D+00 E= 3.434464D+00
MO Center= 5.6D-02, -4.2D-01, -5.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.992183 10 C s 10 -6.245530 1 C s
40 -6.192049 2 C px 235 4.972630 10 C py
41 4.374568 2 C py 69 3.615627 3 C px
43 3.525530 2 C s 14 -3.333500 1 C s
39 -2.705335 2 C s 237 -2.600384 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474155D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.964008 3 C s 10 -7.706312 1 C s
40 -6.035706 2 C px 43 5.958442 2 C s
14 -4.982353 1 C s 41 -4.190811 2 C py
11 -3.858726 1 C px 70 -3.536571 3 C py
44 -3.250066 2 C px 237 -3.069886 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493783D+00
MO Center= -1.9D+00, 6.2D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.645119 1 C dxz 9 -1.366484 1 C pz
42 -0.967215 2 C pz 22 0.930451 1 C dyz
20 -0.883778 1 C dxz 28 -0.698051 1 C dyz
251 0.638603 10 C dyz 5 0.593290 1 C pz
245 -0.585988 10 C dyz 303 -0.587749 14 H s
Vector 232 Occ=0.000000D+00 E= 3.558267D+00
MO Center= -2.6D-01, 7.6D-02, 5.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.045121 2 C px 97 3.938047 4 N s
39 3.562887 2 C s 43 3.387184 2 C s
70 3.007768 3 C py 10 2.895439 1 C s
198 -2.868130 8 N s 138 -2.546972 6 C py
262 -2.350601 11 O s 151 2.284366 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559817D+00
MO Center= -1.7D+00, 3.3D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.671259 13 H s 13 -2.317280 1 C pz
9 -2.253932 1 C pz 28 2.199260 1 C dyz
303 -1.964029 14 H s 43 -1.353825 2 C s
39 -1.341025 2 C s 55 -1.320147 2 C dxz
97 -1.169249 4 N s 40 -1.101674 2 C px
Vector 234 Occ=0.000000D+00 E= 3.564418D+00
MO Center= 9.0D-02, 6.8D-01, 5.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.413269 6 C s 233 3.372024 10 C s
68 2.704162 3 C s 138 2.290839 6 C py
101 -2.038647 4 N s 151 -1.970094 6 C dxy
99 1.886539 4 N py 194 1.754641 8 N s
10 -1.709858 1 C s 165 -1.664756 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593324D+00
MO Center= -1.4D-01, 5.7D-02, 9.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.717833 10 C s 235 6.762861 10 C py
41 6.390500 2 C py 262 5.241351 11 O s
40 -4.747473 2 C px 10 -3.671347 1 C s
136 3.584648 6 C s 43 -3.563136 2 C s
196 -3.499552 8 N py 165 -3.301184 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615110D+00
MO Center= -1.2D+00, 2.2D-01, 7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.282289 14 H s 293 -2.052528 13 H s
9 2.002714 1 C pz 28 -1.576219 1 C dyz
55 -1.488573 2 C dxz 26 -1.475216 1 C dxz
49 1.366954 2 C dxz 13 1.299664 1 C pz
311 0.794134 14 H pz 5 -0.760714 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622188D+00
MO Center= -1.3D+00, 2.5D-02, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.793789 1 C s 43 -5.443701 2 C s
10 4.813086 1 C s 39 -3.752717 2 C s
194 3.674237 8 N s 11 2.812776 1 C px
40 2.823576 2 C px 262 -2.719397 11 O s
234 -2.689087 10 C px 237 2.606498 10 C s
Vector 238 Occ=0.000000D+00 E= 3.634939D+00
MO Center= 2.5D-01, 8.3D-01, -7.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.515396 2 C dyz 28 -1.186878 1 C dyz
51 -1.078281 2 C dyz 293 -0.700367 13 H s
123 -0.678509 5 H pz 96 -0.662377 4 N pz
84 0.656262 3 C dxz 13 0.571572 1 C pz
92 0.533850 4 N pz 249 -0.523863 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675670D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.856021 2 C s 68 -5.802134 3 C s
233 5.813270 10 C s 39 5.201376 2 C s
136 -4.197131 6 C s 14 -4.034235 1 C s
41 3.806985 2 C py 195 3.190659 8 N px
70 3.153032 3 C py 194 3.018038 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697740D+00
MO Center= -1.1D-01, -3.2D-02, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.845805 2 C dyz 28 -1.288181 1 C dyz
51 -1.152898 2 C dyz 84 0.860776 3 C dxz
251 0.674683 10 C dyz 293 -0.649244 13 H s
86 0.637469 3 C dyz 303 0.639670 14 H s
249 -0.625591 10 C dxz 193 -0.614886 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710699D+00
MO Center= 1.6D-03, 2.3D-01, 4.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.911234 6 C s 97 -5.587277 4 N s
99 4.665254 4 N py 101 -3.718915 4 N s
137 -3.636416 6 C px 262 -3.432858 11 O s
68 3.057304 3 C s 313 3.021256 15 H s
64 -2.527882 3 C s 118 -2.502923 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753271D+00
MO Center= 2.2D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.703874 6 C s 196 -3.950772 8 N py
97 -3.905403 4 N s 198 -3.509737 8 N s
137 -3.051258 6 C px 215 -2.972395 9 H s
194 -2.669998 8 N s 248 2.586601 10 C dxy
283 -1.982381 12 H s 165 1.893151 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770664D+00
MO Center= -1.1D+00, 5.5D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.484386 2 C s 165 4.683972 7 O s
40 4.292968 2 C px 14 -3.868150 1 C s
39 3.692221 2 C s 194 -3.263152 8 N s
313 -3.175455 15 H s 137 -3.158502 6 C px
98 2.835552 4 N px 70 2.663702 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801472D+00
MO Center= -2.5D+00, 2.8D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.810662 2 C dxz 288 0.729325 12 H pz
307 0.555411 14 H py 26 0.545409 1 C dxz
297 -0.527681 13 H py 291 -0.510326 12 H pz
310 -0.475583 14 H py 300 0.460758 13 H py
249 -0.415196 10 C dxz 49 -0.409026 2 C dxz
Vector 245 Occ=0.000000D+00 E= 3.810104D+00
MO Center= -4.8D-01, 4.4D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.875491 2 C s 68 -6.691410 3 C s
233 -4.234282 10 C s 195 -3.465771 8 N px
40 2.886470 2 C px 235 -2.753908 10 C py
194 2.680496 8 N s 70 2.516839 3 C py
97 2.211121 4 N s 98 -2.182585 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811561D+00
MO Center= -4.1D-01, 2.6D-01, 3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.611970 2 C s 68 -2.025354 3 C s
55 -1.808609 2 C dxz 233 -1.178050 10 C s
26 -1.015252 1 C dxz 195 -0.976905 8 N px
49 0.906687 2 C dxz 194 0.899415 8 N s
86 -0.888984 3 C dyz 40 0.867750 2 C px
Vector 247 Occ=0.000000D+00 E= 3.841684D+00
MO Center= -8.6D-01, 5.4D-03, 6.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.829521 10 C s 198 -3.846818 8 N s
54 -3.737844 2 C dxy 194 -3.484210 8 N s
234 3.471358 10 C px 41 -3.349603 2 C py
40 -3.198902 2 C px 64 3.149059 3 C s
39 -2.870416 2 C s 195 2.852370 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908169D+00
MO Center= 2.1D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.916752 8 N s 97 7.373877 4 N s
40 7.117154 2 C px 233 -7.010415 10 C s
235 -6.732519 10 C py 39 6.402412 2 C s
262 -5.685975 11 O s 10 5.467227 1 C s
137 5.461652 6 C px 14 5.039914 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925636D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909646 15 H pz 321 -0.778307 15 H pz
80 -0.665375 3 C dyz 86 0.625845 3 C dyz
26 0.572428 1 C dxz 296 0.447074 13 H px
9 -0.444020 1 C pz 306 -0.425883 14 H px
20 -0.407448 1 C dxz 194 -0.369495 8 N s
Vector 250 Occ=0.000000D+00 E= 3.942462D+00
MO Center= -7.3D-01, 2.2D-01, 5.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.670662 6 C s 68 3.478805 3 C s
101 -2.734342 4 N s 165 -2.589233 7 O s
82 -2.404895 3 C dxx 56 2.383665 2 C dyy
234 2.333390 10 C px 153 -2.143384 6 C dyy
43 2.055428 2 C s 53 -1.958166 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967735D+00
MO Center= -4.6D-01, 1.4D-01, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.445375 2 C s 233 -4.123776 10 C s
97 3.573476 4 N s 68 -3.530185 3 C s
198 3.331414 8 N s 136 -3.172664 6 C s
194 2.685808 8 N s 98 -2.311553 4 N px
140 -1.999828 6 C s 196 1.896365 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979247D+00
MO Center= -8.6D-01, 4.9D-01, 5.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.629964 2 C dxz 96 0.630603 4 N pz
197 0.626865 8 N pz 86 0.620146 3 C dyz
318 0.598018 15 H pz 321 -0.581585 15 H pz
193 -0.525136 8 N pz 92 -0.475510 4 N pz
296 -0.467334 13 H px 100 -0.456458 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999818D+00
MO Center= -2.4D-01, 5.2D-01, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.907815 2 C dyz 86 0.842954 3 C dyz
100 0.796660 4 N pz 28 -0.708553 1 C dyz
55 0.695536 2 C dxz 193 0.697153 8 N pz
96 -0.686312 4 N pz 123 0.590988 5 H pz
9 0.549996 1 C pz 92 0.528398 4 N pz
Vector 254 Occ=0.000000D+00 E= 4.007979D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.719354 2 C s 14 -2.326139 1 C s
136 1.850540 6 C s 40 1.659541 2 C px
11 1.577767 1 C px 233 -1.563903 10 C s
53 -1.484996 2 C dxx 7 1.330982 1 C px
198 -1.220234 8 N s 119 -1.192546 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026878D+00
MO Center= -2.5D-01, 7.4D-01, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.099297 10 C s 39 2.830813 2 C s
83 2.809097 3 C dxy 248 -2.696928 10 C dxy
53 2.647829 2 C dxx 56 -2.407901 2 C dyy
6 -2.159426 1 C s 313 2.046787 15 H s
101 1.854682 4 N s 165 1.853058 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066005D+00
MO Center= 6.7D-01, 1.8D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.181996 8 N pz 100 1.135297 4 N pz
193 -0.824364 8 N pz 96 -0.749310 4 N pz
139 -0.735802 6 C pz 152 0.672775 6 C dxz
220 0.669606 9 H pz 189 0.617869 8 N pz
71 -0.606768 3 C pz 123 0.592152 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097598D+00
MO Center= -2.0D-01, -8.3D-02, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.019374 2 C s 14 3.802685 1 C s
68 -3.261297 3 C s 195 3.103063 8 N px
39 2.968879 2 C s 83 2.406984 3 C dxy
313 2.126076 15 H s 237 2.053784 10 C s
138 1.983114 6 C py 142 1.813939 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109808D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.005068 1 C pz 28 0.967585 1 C dyz
288 0.906180 12 H pz 291 -0.909820 12 H pz
9 -0.600383 1 C pz 22 -0.598936 1 C dyz
42 -0.580101 2 C pz 26 -0.527420 1 C dxz
20 0.523497 1 C dxz 100 -0.456123 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136583D+00
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.606739 15 H s 233 3.463904 10 C s
85 -2.920008 3 C dyy 64 -2.377498 3 C s
119 1.997485 5 H s 200 -1.835477 8 N py
196 -1.721065 8 N py 103 -1.679199 4 N py
216 -1.660648 9 H s 101 -1.650355 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174216D+00
MO Center= -1.9D+00, 3.6D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.856974 2 C py 39 3.232984 2 C s
68 -3.060157 3 C s 70 2.975894 3 C py
54 2.344933 2 C dxy 56 -1.790195 2 C dyy
229 1.660766 10 C s 313 -1.585924 15 H s
69 1.523938 3 C px 262 -1.489259 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182204D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.195737 1 C s 68 -2.248051 3 C s
43 -2.089408 2 C s 10 1.964276 1 C s
41 1.842452 2 C py 194 1.623793 8 N s
97 1.614773 4 N s 82 -1.591922 3 C dxx
12 -1.508276 1 C py 140 -1.498319 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225897D+00
MO Center= -3.2D-02, 4.0D-02, 2.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.612440 2 C s 233 -6.410254 10 C s
194 6.082670 8 N s 68 -5.508381 3 C s
97 5.122218 4 N s 40 3.414367 2 C px
70 2.880763 3 C py 136 -2.869828 6 C s
150 -2.835507 6 C dxx 195 -2.463481 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269562D+00
MO Center= -1.4D-01, 1.7D+00, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.578049 2 C s 69 5.413126 3 C px
41 5.022988 2 C py 68 -4.182228 3 C s
97 -3.044050 4 N s 98 3.004951 4 N px
70 2.475150 3 C py 10 -2.171302 1 C s
102 2.061622 4 N px 233 1.945761 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356254D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.965706 3 C s 233 -4.544574 10 C s
14 4.130978 1 C s 43 -3.333084 2 C s
10 3.124207 1 C s 97 -2.808134 4 N s
54 2.774638 2 C dxy 41 -2.606620 2 C py
237 2.138134 10 C s 83 2.090897 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373577D+00
MO Center= 2.8D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.911542 2 C s 14 -4.636342 1 C s
39 -3.953374 2 C s 35 3.104807 2 C s
68 2.802973 3 C s 136 -2.737191 6 C s
196 2.665412 8 N py 194 2.645244 8 N s
137 2.498554 6 C px 150 -2.357069 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.429034D+00
MO Center= -1.9D-01, 1.0D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.535744 10 C dxy 53 4.146380 2 C dxx
56 -3.698761 2 C dyy 83 3.713338 3 C dxy
140 3.521604 6 C s 10 3.291402 1 C s
98 3.103026 4 N px 6 -2.763381 1 C s
39 2.608835 2 C s 14 -2.546534 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639374D+00
MO Center= -7.2D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.614915 3 C s 97 -4.898676 4 N s
40 -4.109035 2 C px 313 -3.552778 15 H s
10 -3.340165 1 C s 83 -3.223932 3 C dxy
262 3.160624 11 O s 39 -3.041582 2 C s
235 2.854479 10 C py 194 -2.421689 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766244D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.480665 3 C s 53 -3.917479 2 C dxx
10 -3.710869 1 C s 313 -3.709399 15 H s
97 -3.300565 4 N s 85 3.140693 3 C dyy
6 3.054102 1 C s 83 -3.066225 3 C dxy
194 -2.745664 8 N s 7 2.214030 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933072D+00
MO Center= 9.4D-01, 4.6D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.315380 4 N dxz 204 1.135509 8 N dxz
113 -1.055431 4 N dxz 210 -0.876489 8 N dxz
109 -0.780381 4 N dyz 115 0.609818 4 N dyz
206 0.598785 8 N dyz 212 -0.465783 8 N dyz
84 -0.369098 3 C dxz 139 0.300496 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962545D+00
MO Center= 1.1D+00, 1.9D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.865573 6 C s 97 -3.813745 4 N s
194 -2.594370 8 N s 43 -1.849087 2 C s
39 -1.659705 2 C s 132 -1.640082 6 C s
192 1.421217 8 N py 165 -1.321370 7 O s
95 -1.281400 4 N py 112 -1.223655 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985659D+00
MO Center= 7.8D-01, -6.6D-01, -5.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.532964 8 N dyz 212 -1.219980 8 N dyz
109 0.640713 4 N dyz 204 -0.617037 8 N dxz
251 0.580847 10 C dyz 265 0.532166 11 O pz
261 -0.521773 11 O pz 210 0.494681 8 N dxz
257 0.430951 11 O pz 115 -0.425401 4 N dyz
Vector 272 Occ=0.000000D+00 E= 4.994092D+00
MO Center= 1.1D+00, 8.4D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.482765 4 N dyz 115 -1.274256 4 N dyz
164 0.767863 7 O pz 168 -0.700715 7 O pz
152 0.665823 6 C dxz 160 -0.633404 7 O pz
107 0.609537 4 N dxz 86 0.508773 3 C dyz
113 -0.503489 4 N dxz 261 0.353203 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045658D+00
MO Center= -1.0D+00, 1.3D+00, 8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.700058 8 N s 40 2.686315 2 C px
233 -2.293541 10 C s 66 2.182983 3 C py
97 2.139129 4 N s 37 1.678900 2 C py
64 -1.613830 3 C s 137 1.567408 6 C px
198 1.567813 8 N s 136 -1.456100 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056652D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236690 1 C pz 22 -1.039384 1 C dyz
20 -0.823944 1 C dxz 303 0.795646 14 H s
293 -0.774389 13 H s 204 -0.686340 8 N dxz
298 0.632453 13 H pz 308 0.613347 14 H pz
210 0.610069 8 N dxz 113 -0.586450 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073859D+00
MO Center= 3.6D-01, -5.7D-01, -3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.979802 11 O pz 107 0.846309 4 N dxz
113 -0.817166 4 N dxz 257 -0.783403 11 O pz
164 -0.772631 7 O pz 210 0.718578 8 N dxz
204 -0.709985 8 N dxz 240 -0.684647 10 C pz
265 -0.675995 11 O pz 160 0.618842 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089060D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.031202 4 N s 194 -2.502031 8 N s
138 -2.339262 6 C py 163 -1.240656 7 O py
198 -1.190416 8 N s 167 1.168446 7 O py
43 1.127171 2 C s 103 -1.053848 4 N py
64 -0.988619 3 C s 199 -0.988914 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094591D+00
MO Center= 5.1D-01, -4.5D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.166818 8 N dxz 210 -1.151173 8 N dxz
154 -0.725669 6 C dyz 261 0.694718 11 O pz
115 -0.690281 4 N dyz 109 0.678713 4 N dyz
113 0.625580 4 N dxz 164 -0.622672 7 O pz
249 -0.611359 10 C dxz 107 -0.593618 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123729D+00
MO Center= 7.6D-01, -3.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.091509 8 N dyz 206 1.041862 8 N dyz
152 -0.793153 6 C dxz 261 0.786735 11 O pz
164 0.776398 7 O pz 113 0.744497 4 N dxz
107 -0.738194 4 N dxz 115 0.733488 4 N dyz
109 -0.652598 4 N dyz 55 -0.627487 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164176D+00
MO Center= -1.5D+00, -2.8D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.889647 8 N s 43 3.216856 2 C s
233 -2.892703 10 C s 14 -2.410145 1 C s
54 2.265870 2 C dxy 44 -2.009590 2 C px
237 -1.782404 10 C s 39 -1.528365 2 C s
234 -1.452475 10 C px 8 1.355546 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217717D+00
MO Center= -1.2D+00, -4.1D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.920466 8 N s 56 2.160500 2 C dyy
248 1.632683 10 C dxy 53 -1.501883 2 C dxx
234 -1.505000 10 C px 209 1.293455 8 N dxy
39 -1.179474 2 C s 41 1.167891 2 C py
82 -1.159002 3 C dxx 54 -1.137544 2 C dxy
Vector 281 Occ=0.000000D+00 E= 5.351830D+00
MO Center= 4.1D-01, 5.2D-01, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.999685 4 N s 68 2.812766 3 C s
14 2.316878 1 C s 54 2.211146 2 C dxy
112 2.037375 4 N dxy 209 1.877216 8 N dxy
140 -1.715591 6 C s 43 -1.615767 2 C s
230 -1.418848 10 C px 138 1.380338 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385034D+00
MO Center= 6.1D-01, 3.4D-01, -3.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.914093 1 C s 68 -2.791922 3 C s
112 2.635233 4 N dxy 40 2.430560 2 C px
136 -2.296917 6 C s 39 2.125698 2 C s
83 1.991457 3 C dxy 194 1.778096 8 N s
43 -1.650273 2 C s 140 -1.649603 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448017D+00
MO Center= 6.3D-01, 5.1D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.139308 4 N s 14 -3.455256 1 C s
233 -3.412407 10 C s 43 2.934706 2 C s
40 2.110961 2 C px 85 -1.906402 3 C dyy
65 1.848100 3 C px 94 1.657138 4 N px
140 1.598460 6 C s 313 1.549118 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506762D+00
MO Center= 8.8D-01, 4.1D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.872974 3 C s 111 2.136067 4 N dxx
140 -2.022380 6 C s 82 -1.941767 3 C dxx
64 -1.813006 3 C s 14 1.564136 1 C s
112 -1.566214 4 N dxy 209 -1.563618 8 N dxy
119 -1.513959 5 H s 39 -1.469264 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548238D+00
MO Center= 9.9D-01, -2.3D-01, -6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.426802 4 N s 194 3.284843 8 N s
233 3.121600 10 C s 153 -2.735619 6 C dyy
14 2.582372 1 C s 43 -2.498632 2 C s
229 -2.184406 10 C s 64 -2.153897 3 C s
132 -2.028078 6 C s 208 1.994050 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608034D+00
MO Center= 6.0D-01, -1.2D-01, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.021621 4 N s 198 3.818808 8 N s
101 -3.009566 4 N s 215 2.408711 9 H s
194 -2.259032 8 N s 234 -2.131266 10 C px
118 -2.096627 5 H s 54 1.969153 2 C dxy
41 1.850865 2 C py 85 -1.837388 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758407D+00
MO Center= 8.0D-01, -1.6D-02, -5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515137 6 C dxy 41 3.185203 2 C py
68 -3.024933 3 C s 138 -2.860754 6 C py
234 -2.585510 10 C px 101 2.526695 4 N s
195 -2.310723 8 N px 233 2.204406 10 C s
209 -2.147374 8 N dxy 248 -2.082845 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911525D+00
MO Center= 1.1D+00, 2.7D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.779576 4 N s 151 1.790109 6 C dxy
83 1.659643 3 C dxy 119 -1.432688 5 H s
216 1.418075 9 H s 138 -1.393646 6 C py
112 1.338999 4 N dxy 194 -1.337268 8 N s
209 1.334497 8 N dxy 118 -1.248792 5 H s
Vector 289 Occ=0.000000D+00 E= 6.035967D+00
MO Center= 9.1D-01, 1.9D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.050283 8 N dxy 83 2.936911 3 C dxy
248 -2.750532 10 C dxy 112 2.707543 4 N dxy
150 -1.990285 6 C dxx 53 1.874039 2 C dxx
153 1.817357 6 C dyy 313 1.765997 15 H s
56 -1.644570 2 C dyy 165 1.637176 7 O s
Vector 290 Occ=0.000000D+00 E= 6.388003D+00
MO Center= 1.4D-01, -1.2D+00, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.207626 8 N s 248 -2.833758 10 C dxy
39 2.759898 2 C s 40 2.550313 2 C px
150 -2.535505 6 C dxx 97 2.460798 4 N s
250 -2.434916 10 C dyy 231 2.039858 10 C py
260 1.907248 11 O py 68 -1.874096 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454418D+00
MO Center= 1.5D+00, -3.0D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.823280 6 C px 150 2.538486 6 C dxx
97 -2.348227 4 N s 162 2.118255 7 O px
231 1.697731 10 C py 179 -1.592284 7 O dxx
132 1.492732 6 C s 43 1.395545 2 C s
166 1.228325 7 O px 260 1.196338 11 O py
Vector 292 Occ=0.000000D+00 E= 6.819981D+00
MO Center= 9.9D-01, -8.6D-01, -7.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.408778 7 O dyz 272 -1.241755 11 O dxz
183 -0.744034 7 O dyz 278 0.653751 11 O dxz
274 0.544477 11 O dyz 154 0.394503 6 C dyz
249 -0.340786 10 C dxz 280 -0.287169 11 O dyz
57 0.206830 2 C dyz 197 0.205781 8 N pz
Vector 293 Occ=0.000000D+00 E= 6.838213D+00
MO Center= 8.6D-01, -9.4D-01, -6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.362610 7 O dyz 272 1.247096 11 O dxz
183 -0.739296 7 O dyz 278 -0.676664 11 O dxz
274 -0.638597 11 O dyz 154 0.470917 6 C dyz
249 0.432215 10 C dxz 57 -0.352057 2 C dyz
280 0.342345 11 O dyz 210 0.339012 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899930D+00
MO Center= 1.4D+00, -6.2D-01, -9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.672206 2 C s 68 -1.034811 3 C s
10 -1.002762 1 C s 150 -0.953874 6 C dxx
165 0.832943 7 O s 176 0.792767 7 O dyy
153 0.773743 6 C dyy 235 -0.739609 10 C py
178 -0.728633 7 O dzz 140 -0.718184 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935657D+00
MO Center= 4.7D-01, -1.2D+00, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.763145 10 C dxy 10 -1.344100 1 C s
43 1.304416 2 C s 209 1.288299 8 N dxy
14 -1.218553 1 C s 56 1.175077 2 C dyy
150 1.094038 6 C dxx 233 1.080046 10 C s
165 -0.988327 7 O s 153 -0.971643 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048891D+00
MO Center= 1.5D+00, -5.4D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.613021 7 O dxz 181 -1.170318 7 O dxz
274 1.050139 11 O dyz 280 -0.761600 11 O dyz
152 -0.695751 6 C dxz 272 0.562238 11 O dxz
251 -0.467046 10 C dyz 168 0.403933 7 O pz
278 -0.403396 11 O dxz 265 -0.297944 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067222D+00
MO Center= 3.4D-01, -1.3D+00, -3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.488974 11 O dyz 175 -1.180998 7 O dxz
280 -1.099631 11 O dyz 181 0.875822 7 O dxz
251 -0.739034 10 C dyz 272 0.653408 11 O dxz
152 0.611072 6 C dxz 278 -0.486411 11 O dxz
55 0.453762 2 C dxz 265 -0.430572 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319857D+00
MO Center= 1.3D+00, -6.7D-01, -9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.162741 7 O s 151 1.967252 6 C dxy
262 1.819361 11 O s 194 1.615782 8 N s
250 -1.618433 10 C dyy 14 -1.420673 1 C s
174 -1.365496 7 O dxy 180 1.350242 7 O dxy
68 -1.182066 3 C s 271 -1.147120 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329952D+00
MO Center= 1.7D+00, -3.8D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.936355 11 O s 165 2.518161 7 O s
151 -2.344665 6 C dxy 97 1.720763 4 N s
250 -1.605321 10 C dyy 174 1.410342 7 O dxy
180 -1.405625 7 O dxy 166 -1.296230 7 O px
150 -1.270020 6 C dxx 153 -1.273001 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340441D+00
MO Center= -4.7D-01, -1.8D+00, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.850279 11 O s 247 -2.066664 10 C dxx
39 1.902194 2 C s 248 -1.677921 10 C dxy
264 1.581602 11 O py 10 -1.547472 1 C s
43 -1.206638 2 C s 235 1.149335 10 C py
97 1.114262 4 N s 151 1.073748 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378280D+00
MO Center= 1.1D+00, -7.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.970476 7 O s 262 -5.713139 11 O s
39 4.787322 2 C s 235 -3.625514 10 C py
137 -2.797854 6 C px 166 -2.639462 7 O px
150 -2.516151 6 C dxx 250 2.242347 10 C dyy
68 -2.088371 3 C s 264 -2.073837 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653193D+00
MO Center= -8.3D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.080371 3 C s 35 4.994533 2 C s
14 4.646573 1 C s 43 -4.503345 2 C s
64 4.267252 3 C s 39 3.831170 2 C s
237 2.358148 10 C s 52 -2.246663 2 C dzz
47 -2.231683 2 C dxx 50 -2.220921 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824566D+00
MO Center= 8.8D-01, -4.0D-02, -5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.114467 6 C s 132 4.535243 6 C s
233 -3.584927 10 C s 229 -3.250202 10 C s
68 2.664740 3 C s 150 -2.632724 6 C dxx
144 -2.525263 6 C dxx 149 -2.502338 6 C dzz
147 -2.473187 6 C dyy 155 -2.322907 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826523D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.307104 1 C s 6 6.337337 1 C s
43 -5.026115 2 C s 14 4.953608 1 C s
21 -3.099069 1 C dyy 23 -3.106656 1 C dzz
18 -3.060611 1 C dxx 27 -2.586178 1 C dyy
29 -2.492289 1 C dzz 24 -2.418651 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851288D+00
MO Center= 1.8D-01, -2.0D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.242321 6 C s 233 6.180010 10 C s
229 4.048841 10 C s 43 -3.508460 2 C s
132 3.183837 6 C s 14 2.987924 1 C s
198 -2.513943 8 N s 68 -2.247490 3 C s
244 -2.187185 10 C dyy 241 -2.146310 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970099D+00
MO Center= -9.3D-01, 3.9D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.774461 2 C s 68 -6.493392 3 C s
233 -5.818694 10 C s 35 3.804758 2 C s
10 -3.203846 1 C s 64 -3.121191 3 C s
43 -2.580073 2 C s 52 -2.149699 2 C dzz
229 -2.120505 10 C s 47 -2.108578 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.286977D+01
MO Center= 8.8D-01, 1.3D+00, -4.2D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.563275 4 N s 93 5.937410 4 N s
110 -3.206656 4 N dzz 111 -3.153652 4 N dxx
105 -3.137145 4 N dxx 108 -3.144562 4 N dyy
114 -3.114029 4 N dyy 116 -2.889097 4 N dzz
194 2.731627 8 N s 233 -2.413467 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289778D+01
MO Center= 9.0D-01, -7.7D-01, -6.9D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.821962 8 N s 190 5.932215 8 N s
207 -3.206498 8 N dzz 202 -3.147502 8 N dxx
211 -3.155373 8 N dyy 205 -3.135137 8 N dyy
208 -3.142208 8 N dxx 213 -2.911027 8 N dzz
68 -2.082884 3 C s 101 1.891192 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784582D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.618257 7 O s 161 7.287485 7 O s
173 -3.229397 7 O dxx 176 -3.214631 7 O dyy
178 -3.226814 7 O dzz 182 -2.815317 7 O dyy
184 -2.780775 7 O dzz 179 -2.676666 7 O dxx
43 2.585559 2 C s 137 -2.268331 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789383D+01
MO Center= -7.9D-01, -2.0D+00, 3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.203540 11 O s 258 7.174856 11 O s
273 -3.236517 11 O dyy 270 -3.220073 11 O dxx
275 -3.224008 11 O dzz 235 2.901010 10 C py
276 -2.866511 11 O dxx 281 -2.866599 11 O dzz
279 -2.753727 11 O dyy 39 -2.644878 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546966D+01
MO Center= -9.2D-01, 5.5D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.849933 2 C s 14 6.762557 1 C s
68 5.396510 3 C s 39 4.928318 2 C s
35 4.686704 2 C s 136 3.853993 6 C s
64 3.554307 3 C s 237 3.492473 10 C s
233 3.414284 10 C s 31 -3.360374 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563582D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.729861 1 C s 6 5.416618 1 C s
39 -4.956005 2 C s 2 -4.239293 1 C s
136 -3.990790 6 C s 14 2.996415 1 C s
27 -2.835230 1 C dyy 29 -2.640715 1 C dzz
21 -2.602485 1 C dyy 23 -2.615177 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598651D+01
MO Center= -4.7D-01, 1.8D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.056425 10 C s 68 -4.782528 3 C s
229 3.763027 10 C s 43 -3.671883 2 C s
14 3.615778 1 C s 64 -3.518476 3 C s
136 3.210765 6 C s 225 -3.111831 10 C s
60 3.014221 3 C s 198 -2.625764 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600272D+01
MO Center= 6.9D-01, -4.9D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.448529 6 C s 233 -4.304018 10 C s
132 3.991043 6 C s 43 -3.888927 2 C s
128 -3.680467 6 C s 150 -2.977826 6 C dxx
153 -2.904625 6 C dyy 155 -2.745363 6 C dzz
229 -2.572067 10 C s 225 2.386043 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638705D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.623128 2 C s 233 -6.605907 10 C s
68 -5.640310 3 C s 136 -4.986454 6 C s
35 3.700678 2 C s 31 -2.857861 2 C s
43 -2.731502 2 C s 64 -2.609520 3 C s
132 -2.537759 6 C s 14 2.262011 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151931D+01
MO Center= 8.9D-01, 5.2D-01, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.174592 4 N s 194 6.985314 8 N s
89 -3.542408 4 N s 93 3.276212 4 N s
136 -3.196481 6 C s 68 -3.131471 3 C s
111 -2.984099 4 N dxx 114 -2.919067 4 N dyy
186 -2.831539 8 N s 233 -2.842479 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198306D+01
MO Center= 8.9D-01, 1.6D-02, -5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.179756 8 N s 97 -5.221712 4 N s
186 -3.573674 8 N s 190 3.576201 8 N s
93 -3.168773 4 N s 89 2.859727 4 N s
101 2.834132 4 N s 208 -2.844236 8 N dxx
211 -2.797424 8 N dyy 198 -2.750601 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758825D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.789949 7 O s 161 5.004865 7 O s
157 -4.262263 7 O s 43 2.916939 2 C s
156 2.650060 7 O s 182 -2.602377 7 O dyy
184 -2.570421 7 O dzz 137 -2.525362 6 C px
179 -2.504061 7 O dxx 194 -2.385475 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781137D+01
MO Center= -8.2D-01, -2.0D+00, 3.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.475608 11 O s 258 4.915208 11 O s
254 -4.279822 11 O s 235 3.247159 10 C py
39 -3.057722 2 C s 276 -2.680166 11 O dxx
281 -2.674493 11 O dzz 253 2.654047 11 O s
279 -2.594143 11 O dyy 40 -2.348108 2 C px
center of mass
--------------
x = 0.12122108 y = -0.05601077 z = -0.00700721
moments of inertia (a.u.)
------------------
600.817566202690 -150.630996471823 80.531695004894
-150.630996471823 1252.983296558554 3.405590357766
80.531695004894 3.405590357766 1832.159796849223
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.712707 -0.692906 -0.692906 0.673104
1 0 1 0 1.598775 0.907277 0.907277 -0.215780
1 0 0 1 0.063221 0.003428 0.003428 0.056364
2 2 0 0 -45.778778 -363.741462 -363.741462 681.704146
2 1 1 0 -4.234290 -36.395813 -36.395813 68.557336
2 1 0 1 0.395705 22.277797 22.277797 -44.159890
2 0 2 0 -36.792517 -179.879322 -179.879322 322.966128
2 0 1 1 0.312911 0.637266 0.637266 -0.961621
2 0 0 2 -39.165662 -23.775070 -23.775070 8.384479
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118587 0.433357 0.343363 -0.000102 -0.000017 -0.000014
2 C -2.295357 0.507676 0.160232 0.000015 0.000122 -0.000030
3 C -0.935494 2.657051 0.096689 0.000248 0.000144 0.000077
4 N 1.661180 2.681379 -0.076063 -0.000061 -0.000033 0.000027
5 H 2.623838 4.319772 -0.125914 -0.000069 -0.000098 -0.000068
6 C 3.128215 0.518607 -0.201174 0.000071 0.000299 -0.000001
7 O 5.415449 0.561334 -0.353409 -0.000034 -0.000027 0.000030
8 N 1.708366 -1.670925 -0.133392 0.000143 0.000024 -0.000063
9 H 2.693652 -3.303143 -0.217166 0.000046 -0.000110 -0.000006
10 C -0.929325 -1.896498 0.042380 -0.000256 -0.000195 0.000026
11 O -1.910467 -3.975238 0.087046 -0.000001 -0.000037 0.000048
12 H -5.903015 2.333103 0.447355 0.000009 0.000010 0.000018
13 H -5.717633 -0.620355 2.009644 -0.000007 -0.000032 0.000011
14 H -5.934777 -0.528021 -1.286582 -0.000008 0.000022 -0.000046
15 H -1.812354 4.499759 0.177175 0.000007 -0.000072 -0.000007
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.30 |
----------------------------------------
| WALL | 0.21 | 188.29 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -454.29491610 -1.1D-07 0.00020 0.00005 0.00055 0.00190 12014.8
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49764 0.00011
2 Stretch 1 12 1.08902 0.00001
3 Stretch 1 13 1.09037 0.00003
4 Stretch 1 14 1.09056 0.00003
5 Stretch 2 3 1.34635 0.00012
6 Stretch 2 10 1.46459 0.00009
7 Stretch 3 4 1.37720 -0.00010
8 Stretch 3 15 1.08073 -0.00007
9 Stretch 4 5 1.00593 -0.00012
10 Stretch 4 6 1.38453 -0.00006
11 Stretch 6 7 1.21324 -0.00004
12 Stretch 6 8 1.38141 0.00015
13 Stretch 8 9 1.00987 0.00012
14 Stretch 8 10 1.40399 0.00020
15 Stretch 10 11 1.21662 0.00003
16 Bend 1 2 3 123.84761 0.00001
17 Bend 1 2 10 118.18418 -0.00000
18 Bend 2 1 12 111.05518 -0.00001
19 Bend 2 1 13 110.84096 0.00000
20 Bend 2 1 14 110.86395 -0.00000
21 Bend 2 3 4 122.87738 0.00007
22 Bend 2 3 15 122.12579 -0.00005
23 Bend 2 10 8 114.81307 -0.00012
24 Bend 2 10 11 125.02626 0.00007
25 Bend 3 2 10 117.96820 -0.00001
26 Bend 3 4 5 121.00235 -0.00005
27 Bend 3 4 6 123.70368 0.00009
28 Bend 4 3 15 114.99682 -0.00002
29 Bend 4 6 7 123.17150 0.00001
30 Bend 4 6 8 112.77525 0.00002
31 Bend 5 4 6 115.29362 -0.00004
32 Bend 6 8 9 115.81174 0.00003
33 Bend 6 8 10 127.86225 -0.00005
34 Bend 7 6 8 124.05325 -0.00002
35 Bend 8 10 11 120.16066 0.00005
36 Bend 9 8 10 116.32587 0.00002
37 Bend 12 1 13 108.68665 0.00000
38 Bend 12 1 14 108.64103 0.00000
39 Bend 13 1 14 106.61196 0.00001
40 Torsion 1 2 3 4 -179.90049 0.00002
41 Torsion 1 2 3 15 0.06064 -0.00000
42 Torsion 1 2 10 8 179.84454 -0.00001
43 Torsion 1 2 10 11 -0.17086 -0.00002
44 Torsion 2 3 4 5 179.77754 -0.00002
45 Torsion 2 3 4 6 0.00216 -0.00001
46 Torsion 2 10 8 6 0.13402 0.00000
47 Torsion 2 10 8 9 179.99512 0.00000
48 Torsion 3 2 1 12 -0.91388 -0.00001
49 Torsion 3 2 1 13 -121.83783 -0.00001
50 Torsion 3 2 1 14 119.96786 -0.00002
51 Torsion 3 2 10 8 -0.13854 -0.00001
52 Torsion 3 2 10 11 179.84606 -0.00002
53 Torsion 3 4 6 7 179.98992 0.00001
54 Torsion 3 4 6 8 -0.01970 0.00001
55 Torsion 4 3 2 10 0.08155 0.00002
56 Torsion 4 6 8 9 -179.91720 0.00000
57 Torsion 4 6 8 10 -0.05549 -0.00000
58 Torsion 5 4 3 15 -0.18614 -0.00001
59 Torsion 5 4 6 7 0.20287 0.00002
60 Torsion 5 4 6 8 -179.80675 0.00002
61 Torsion 6 4 3 15 -179.96152 0.00001
62 Torsion 6 8 10 11 -179.85140 0.00001
63 Torsion 7 6 8 9 0.07309 0.00000
64 Torsion 7 6 8 10 179.93480 -0.00000
65 Torsion 9 8 10 11 0.00970 0.00000
66 Torsion 10 2 1 12 179.10411 -0.00001
67 Torsion 10 2 1 13 58.18016 -0.00001
68 Torsion 10 2 1 14 -60.01415 -0.00002
69 Torsion 10 2 3 15 -179.95732 -0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51745E-06
Largest S eigenvalue : 7.95121E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 7.95D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 11980.4
Time prior to 1st pass: 11980.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2947772328 -8.94D+02 1.29D-04 7.00D-04 12062.3
d= 0,ls=0.0,diis 2 -454.2948658304 -8.86D-05 5.07D-05 1.62D-04 12144.2
d= 0,ls=0.0,diis 3 -454.2948154191 5.04D-05 3.68D-05 6.47D-04 12226.3
d= 0,ls=0.0,diis 4 -454.2948827248 -6.73D-05 4.03D-06 3.16D-06 12308.3
d= 0,ls=0.0,diis 5 -454.2948829195 -1.95D-07 1.81D-06 1.04D-06 12390.2
Total DFT energy = -454.294882919547
One electron energy = -1488.969794738344
Coulomb energy = 655.322793299583
Exchange-Corr. energy = -60.490380240869
Nuclear repulsion energy = 439.842498760083
Numeric. integr. density = 65.999950881463
Total iterative time = 409.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911772D+01
MO Center= 2.9D+00, 3.0D-01, -2.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044151 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911513D+01
MO Center= -1.0D+00, -2.1D+00, 4.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463254 11 O s
262 0.047242 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439528D+01
MO Center= 8.8D-01, 1.4D+00, -4.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559201 4 N s 89 0.457126 4 N s
97 0.058510 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438100D+01
MO Center= 9.0D-01, -8.8D-01, -6.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559187 8 N s 186 0.457094 8 N s
194 0.067080 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033499D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565323 6 C s 128 0.452878 6 C s
136 0.076109 6 C s 132 0.026792 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030143D+01
MO Center= -4.9D-01, -1.0D+00, 2.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565292 10 C s 225 0.452856 10 C s
233 0.063205 10 C s 229 0.029183 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025863D+01
MO Center= -5.0D-01, 1.4D+00, 5.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565195 3 C s 60 0.452713 3 C s
68 0.056740 3 C s 64 0.032910 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020939D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565162 2 C s 31 0.452623 2 C s
39 0.057116 2 C s 43 -0.052141 2 C s
14 0.047459 1 C s 35 0.033945 2 C s
44 0.025309 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018593D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452811 1 C s
10 0.057060 1 C s 6 0.037628 1 C s
14 0.035722 1 C s 43 -0.035575 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091648D+00
MO Center= 1.6D+00, 7.0D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.327698 7 O s 132 0.245785 6 C s
165 0.217004 7 O s 190 0.200155 8 N s
93 0.185919 4 N s 258 0.134366 11 O s
157 -0.113180 7 O s 136 0.111446 6 C s
229 0.109760 10 C s 128 -0.106821 6 C s
Vector 11 Occ=2.000000D+00 E=-1.060044D+00
MO Center= -2.0D-01, -1.3D+00, -4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.406851 11 O s 262 0.297479 11 O s
229 0.211239 10 C s 161 -0.190496 7 O s
165 -0.150672 7 O s 254 -0.141003 11 O s
233 0.106059 10 C s 225 -0.095992 10 C s
253 -0.091558 11 O s 260 0.091298 11 O py
Vector 12 Occ=2.000000D+00 E=-9.919720D-01
MO Center= 1.0D+00, 7.1D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.363048 4 N s 161 -0.283077 7 O s
165 -0.197079 7 O s 64 0.161844 3 C s
97 0.147051 4 N s 190 0.126101 8 N s
258 -0.124671 11 O s 89 -0.122072 4 N s
133 -0.121997 6 C px 129 -0.098187 6 C px
Vector 13 Occ=2.000000D+00 E=-9.412220D-01
MO Center= 7.3D-01, -3.5D-01, -5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.417479 8 N s 93 -0.231530 4 N s
194 0.193910 8 N s 258 -0.176052 11 O s
186 -0.142879 8 N s 97 -0.127345 4 N s
262 -0.116023 11 O s 134 -0.095806 6 C py
185 -0.093701 8 N s 230 0.086844 10 C px
Vector 14 Occ=2.000000D+00 E=-8.307566D-01
MO Center= -9.3D-01, 4.7D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335407 2 C s 64 0.226150 3 C s
6 0.195504 1 C s 14 0.140210 1 C s
93 -0.140297 4 N s 39 0.137254 2 C s
43 -0.130001 2 C s 31 -0.127824 2 C s
229 0.105942 10 C s 30 -0.086145 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276673D-01
MO Center= -1.0D+00, 6.0D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.310344 1 C s 64 -0.262943 3 C s
132 0.162697 6 C s 94 0.139608 4 N px
10 0.119267 1 C s 2 -0.114519 1 C s
161 -0.101675 7 O s 68 -0.098970 3 C s
36 -0.095171 2 C px 90 0.094190 4 N px
Vector 16 Occ=2.000000D+00 E=-6.917641D-01
MO Center= -3.2D-01, 1.4D-01, 2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.211357 10 C s 6 0.200209 1 C s
35 -0.119413 2 C s 64 0.116473 3 C s
95 0.112464 4 N py 191 0.112601 8 N px
190 0.111820 8 N s 215 0.111027 9 H s
231 -0.099787 10 C py 132 -0.093197 6 C s
Vector 17 Occ=2.000000D+00 E=-6.761867D-01
MO Center= 5.9D-01, -5.9D-03, -3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234283 6 C s 229 -0.210787 10 C s
191 0.168763 8 N px 258 0.146262 11 O s
192 0.144225 8 N py 95 -0.133512 4 N py
64 0.128887 3 C s 262 0.126435 11 O s
118 -0.121959 5 H s 187 0.111824 8 N px
Vector 18 Occ=2.000000D+00 E=-5.843416D-01
MO Center= -1.0D-01, 6.6D-01, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.217052 4 N px 35 0.201115 2 C s
65 -0.184635 3 C px 90 0.147033 4 N px
6 -0.138472 1 C s 61 -0.129745 3 C px
118 0.125002 5 H s 191 0.103511 8 N px
215 0.100858 9 H s 98 0.100191 4 N px
Vector 19 Occ=2.000000D+00 E=-5.781330D-01
MO Center= -3.9D-02, 1.5D-01, 4.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165647 6 C py 95 -0.162750 4 N py
230 0.163492 10 C px 37 0.161433 2 C py
191 -0.141369 8 N px 130 0.114257 6 C py
33 0.111054 2 C py 91 -0.111420 4 N py
226 0.111135 10 C px 64 0.110429 3 C s
Vector 20 Occ=2.000000D+00 E=-5.341591D-01
MO Center= 4.0D-01, 3.6D-01, -1.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215065 8 N py 215 -0.175037 9 H s
66 0.148207 3 C py 188 0.147517 8 N py
313 0.136675 15 H s 214 -0.128735 9 H s
95 0.127851 4 N py 65 -0.111129 3 C px
118 0.111214 5 H s 312 0.108952 15 H s
Vector 21 Occ=2.000000D+00 E=-4.952200D-01
MO Center= 7.3D-01, 1.0D-01, -4.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.197921 6 C pz 193 0.175593 8 N pz
96 0.172031 4 N pz 197 0.143327 8 N pz
100 0.139342 4 N pz 131 0.131430 6 C pz
232 0.127681 10 C pz 164 0.122523 7 O pz
189 0.115310 8 N pz 92 0.113004 4 N pz
Vector 22 Occ=2.000000D+00 E=-4.853395D-01
MO Center= -9.6D-02, 1.2D-01, 8.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179459 11 O s 262 -0.179449 11 O s
66 0.172691 3 C py 260 0.165831 11 O py
229 0.146829 10 C s 313 0.140072 15 H s
62 0.126417 3 C py 165 -0.125290 7 O s
132 0.120915 6 C s 95 -0.118916 4 N py
Vector 23 Occ=2.000000D+00 E=-4.546000D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.298716 7 O px 165 0.291256 7 O s
161 0.226967 7 O s 158 0.214654 7 O px
133 -0.205465 6 C px 166 0.194715 7 O px
129 -0.140555 6 C px 14 0.137628 1 C s
132 -0.130537 6 C s 43 -0.117215 2 C s
Vector 24 Occ=2.000000D+00 E=-4.413735D-01
MO Center= -1.1D+00, -1.0D+00, 6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243324 11 O s 260 0.232754 11 O py
231 -0.180581 10 C py 258 -0.173395 11 O s
256 0.166799 11 O py 264 0.150056 11 O py
259 0.146099 11 O px 8 0.131597 1 C py
227 -0.122575 10 C py 283 0.104560 12 H s
Vector 25 Occ=2.000000D+00 E=-4.385890D-01
MO Center= -1.4D+00, -5.5D-02, 7.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217946 1 C pz 5 0.155645 1 C pz
303 -0.151916 14 H s 293 0.146230 13 H s
13 0.137265 1 C pz 135 -0.130142 6 C pz
38 0.118357 2 C pz 164 -0.116776 7 O pz
302 -0.107414 14 H s 232 0.104488 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.183290D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.248954 1 C px 36 -0.239441 2 C px
3 0.171313 1 C px 32 -0.162403 2 C px
40 -0.139893 2 C px 11 0.137908 1 C px
35 0.109172 2 C s 94 -0.102617 4 N px
230 0.093899 10 C px 43 0.092816 2 C s
Vector 27 Occ=2.000000D+00 E=-4.103964D-01
MO Center= -7.3D-01, -5.9D-01, 4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.211301 11 O pz 232 0.199712 10 C pz
265 0.175800 11 O pz 96 -0.148098 4 N pz
9 -0.143631 1 C pz 257 0.144004 11 O pz
193 0.137660 8 N pz 228 0.134082 10 C pz
236 0.121054 10 C pz 100 -0.119720 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012856D-01
MO Center= -2.2D+00, 1.9D-01, 1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.244910 1 C py 283 0.217345 12 H s
4 0.176086 1 C py 282 0.154212 12 H s
12 0.151116 1 C py 231 0.131832 10 C py
284 0.121677 12 H s 37 -0.108410 2 C py
259 -0.106478 11 O px 293 -0.104190 13 H s
Vector 29 Occ=2.000000D+00 E=-3.716225D-01
MO Center= 4.4D-01, 6.7D-01, -2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209045 4 N pz 164 -0.200218 7 O pz
67 0.194530 3 C pz 100 0.180287 4 N pz
168 -0.168037 7 O pz 71 0.138866 3 C pz
92 0.137497 4 N pz 160 -0.136618 7 O pz
63 0.129041 3 C pz 135 -0.118590 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.088823D-01
MO Center= 1.9D+00, -4.0D-02, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361738 7 O py 167 0.324580 7 O py
159 0.251295 7 O py 151 0.150244 6 C dxy
259 -0.129854 11 O px 190 0.128357 8 N s
263 -0.115929 11 O px 260 0.104652 11 O py
255 -0.090648 11 O px 264 0.089273 11 O py
Vector 31 Occ=2.000000D+00 E=-3.011112D-01
MO Center= 8.0D-01, -9.2D-01, -6.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.303371 8 N pz 197 0.279821 8 N pz
261 -0.239630 11 O pz 164 -0.216972 7 O pz
265 -0.209834 11 O pz 189 0.200225 8 N pz
168 -0.188830 7 O pz 257 -0.163664 11 O pz
160 -0.148405 7 O pz 201 0.075103 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.808198D-01
MO Center= -2.1D-01, -1.4D+00, -4.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327585 11 O px 263 0.306131 11 O px
255 0.228207 11 O px 163 0.182186 7 O py
167 0.170862 7 O py 260 -0.154950 11 O py
264 -0.143925 11 O py 191 0.127296 8 N px
159 0.126067 7 O py 256 -0.107194 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558327D-01
MO Center= -2.1D-01, 4.7D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243060 2 C pz 100 -0.228355 4 N pz
96 -0.227170 4 N pz 42 0.208002 2 C pz
71 0.163284 3 C pz 34 0.160210 2 C pz
67 0.160165 3 C pz 164 0.159533 7 O pz
92 -0.150899 4 N pz 168 0.146820 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.682444D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.584443 2 C pz 75 -0.550277 3 C pz
71 -0.408450 3 C pz 236 0.281407 10 C pz
67 -0.264780 3 C pz 42 0.243742 2 C pz
104 0.223191 4 N pz 232 0.207937 10 C pz
17 -0.194117 1 C pz 265 -0.186570 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.467107D-02
MO Center= -2.8D-03, 2.9D+00, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.445098 1 C s 315 -2.389926 15 H s
237 1.649428 10 C s 74 1.516805 3 C py
43 -1.419237 2 C s 120 -1.055299 5 H s
44 0.997157 2 C px 72 0.608653 3 C s
239 0.606353 10 C py 73 -0.555800 3 C px
Vector 36 Occ=0.000000D+00 E=-5.702715D-03
MO Center= 8.8D-01, 2.4D-02, -7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.628869 2 C pz 139 0.534484 6 C pz
14 -0.414110 1 C s 135 0.333155 6 C pz
75 -0.328102 3 C pz 240 -0.321303 10 C pz
43 0.302358 2 C s 236 -0.303141 10 C pz
168 -0.250566 7 O pz 131 0.219846 6 C pz
Vector 37 Occ=0.000000D+00 E=-3.221984D-03
MO Center= -2.5D+00, 1.2D+00, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.716477 1 C s 43 -4.965753 2 C s
237 2.669317 10 C s 285 -1.591649 12 H s
295 -1.220467 13 H s 305 -1.213343 14 H s
120 1.159279 5 H s 72 -1.030739 3 C s
239 0.897307 10 C py 44 0.841707 2 C px
Vector 38 Occ=0.000000D+00 E= 4.483523D-03
MO Center= 5.9D-01, -7.3D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.865265 2 C s 217 -1.648125 9 H s
315 1.642789 15 H s 101 1.480218 4 N s
14 -1.369105 1 C s 140 -1.356798 6 C s
44 -1.344196 2 C px 237 -1.107309 10 C s
285 1.103749 12 H s 238 0.855324 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562650D-02
MO Center= -3.1D-01, 3.3D-01, -3.3D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.923019 1 C s 43 -3.802012 2 C s
315 3.266131 15 H s 217 1.991062 9 H s
120 -1.890092 5 H s 72 -1.702384 3 C s
74 -1.618212 3 C py 305 -1.559452 14 H s
295 -1.434212 13 H s 198 1.195370 8 N s
Vector 40 Occ=0.000000D+00 E= 2.834479D-02
MO Center= -1.6D+00, 2.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.981261 13 H s 305 -1.917676 14 H s
75 1.129750 3 C pz 46 -0.987075 2 C pz
240 0.556534 10 C pz 143 0.549508 6 C pz
104 -0.427081 4 N pz 201 -0.335020 8 N pz
17 -0.305661 1 C pz 43 0.190986 2 C s
Vector 41 Occ=0.000000D+00 E= 3.737490D-02
MO Center= -1.2D+00, 7.6D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.057854 1 C s 43 -10.020266 2 C s
237 4.957912 10 C s 44 3.240871 2 C px
285 -3.112194 12 H s 315 3.119359 15 H s
15 2.480052 1 C px 45 2.205373 2 C py
101 -2.049812 4 N s 72 -2.025247 3 C s
Vector 42 Occ=0.000000D+00 E= 4.654277D-02
MO Center= -7.4D-01, 3.6D-01, 7.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.393532 1 C s 285 4.085498 12 H s
43 -3.919642 2 C s 237 3.144886 10 C s
315 -2.435435 15 H s 44 2.314583 2 C px
198 -1.866406 8 N s 15 1.783602 1 C px
295 -1.591873 13 H s 305 -1.523525 14 H s
Vector 43 Occ=0.000000D+00 E= 5.324595D-02
MO Center= -1.2D+00, 1.8D-01, 5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.192349 14 H s 295 3.169333 13 H s
17 -1.727501 1 C pz 46 1.733935 2 C pz
75 -1.306267 3 C pz 240 -0.997328 10 C pz
143 -0.982762 6 C pz 201 0.582140 8 N pz
104 0.400533 4 N pz 71 0.170106 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.811260D-02
MO Center= -4.6D-01, 3.0D-01, -1.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.550621 1 C pz 75 1.279481 3 C pz
295 -1.228344 13 H s 305 1.206756 14 H s
143 -0.972081 6 C pz 240 -0.830401 10 C pz
46 -0.825853 2 C pz 304 0.354878 14 H s
294 -0.349829 13 H s 201 0.336122 8 N pz
Vector 45 Occ=0.000000D+00 E= 7.211581D-02
MO Center= 5.2D-01, 2.9D-01, -2.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 5.767166 15 H s 43 -5.102916 2 C s
285 -4.134834 12 H s 74 -3.132168 3 C py
72 -3.080299 3 C s 101 2.784001 4 N s
141 2.741664 6 C px 14 2.127526 1 C s
198 1.552793 8 N s 44 1.536964 2 C px
Vector 46 Occ=0.000000D+00 E= 7.383253D-02
MO Center= -6.2D-01, 7.9D-01, 6.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.387897 2 C s 14 -18.526648 1 C s
237 -8.667069 10 C s 44 -8.524864 2 C px
72 6.020433 3 C s 15 -4.978616 1 C px
73 3.193844 3 C px 45 -3.080013 2 C py
101 -3.076369 4 N s 140 2.942534 6 C s
Vector 47 Occ=0.000000D+00 E= 8.237136D-02
MO Center= -1.1D+00, 9.3D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.571732 1 C s 43 -15.458457 2 C s
237 8.816348 10 C s 44 7.662906 2 C px
315 -7.583923 15 H s 74 7.143331 3 C py
15 5.448489 1 C px 239 5.225313 10 C py
140 -5.030291 6 C s 45 2.084237 2 C py
Vector 48 Occ=0.000000D+00 E= 9.330823D-02
MO Center= -5.7D-01, 1.8D+00, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.968502 6 C s 315 -4.847240 15 H s
74 4.475024 3 C py 73 -3.042751 3 C px
120 -2.785584 5 H s 101 -2.388893 4 N s
72 2.243001 3 C s 238 -1.930916 10 C px
237 1.826856 10 C s 44 1.664288 2 C px
Vector 49 Occ=0.000000D+00 E= 9.844678D-02
MO Center= -7.8D-01, 2.7D-01, 2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.968649 1 C pz 46 -1.095360 2 C pz
294 -1.026875 13 H s 304 0.998757 14 H s
295 -0.958514 13 H s 305 0.828037 14 H s
236 -0.449304 10 C pz 140 0.430910 6 C s
139 -0.406426 6 C pz 13 0.383967 1 C pz
Vector 50 Occ=0.000000D+00 E= 1.084920D-01
MO Center= 6.3D-02, -4.0D-01, -5.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.855559 8 N s 73 6.987893 3 C px
101 -7.022155 4 N s 43 5.398789 2 C s
140 -5.231439 6 C s 14 -5.163851 1 C s
237 -4.931769 10 C s 45 4.129190 2 C py
120 -4.123874 5 H s 217 3.179817 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127528D-01
MO Center= 7.6D-02, -5.1D-01, 2.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -2.894264 13 H s 240 2.687579 10 C pz
305 2.663711 14 H s 143 -1.668564 6 C pz
17 1.654110 1 C pz 46 -1.540579 2 C pz
75 0.918800 3 C pz 269 -0.452926 11 O pz
73 -0.383072 3 C px 14 0.338896 1 C s
Vector 52 Occ=0.000000D+00 E= 1.141242D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.190746 1 C s 43 -9.508716 2 C s
238 -6.385320 10 C px 285 -3.991195 12 H s
237 3.914232 10 C s 217 3.769660 9 H s
198 3.715155 8 N s 45 3.550349 2 C py
305 -2.633852 14 H s 295 -2.517689 13 H s
Vector 53 Occ=0.000000D+00 E= 1.198554D-01
MO Center= 2.8D-01, 3.4D-01, -2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.249150 1 C s 140 -7.483646 6 C s
73 6.152114 3 C px 237 4.667433 10 C s
141 4.303274 6 C px 142 -4.251018 6 C py
74 3.413293 3 C py 72 2.832310 3 C s
315 -2.679375 15 H s 266 -2.179817 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223510D-01
MO Center= -1.1D+00, 5.8D-01, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.571121 1 C pz 295 -4.325313 13 H s
305 4.118468 14 H s 46 -1.448414 2 C pz
43 -1.183883 2 C s 143 1.137616 6 C pz
14 1.047412 1 C s 75 -0.947159 3 C pz
294 -0.857181 13 H s 304 0.804727 14 H s
Vector 55 Occ=0.000000D+00 E= 1.267424D-01
MO Center= -3.4D-01, -4.1D-01, 2.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.767447 2 C s 14 -13.955452 1 C s
238 9.552835 10 C px 45 -9.258372 2 C py
44 -7.699069 2 C px 142 5.390225 6 C py
72 4.658208 3 C s 15 -4.368199 1 C px
285 -3.801593 12 H s 237 -3.245546 10 C s
Vector 56 Occ=0.000000D+00 E= 1.335213D-01
MO Center= 1.4D-01, -1.7D-01, -1.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.464814 1 C s 140 -7.653585 6 C s
315 4.502327 15 H s 141 4.355992 6 C px
73 4.263666 3 C px 237 4.135630 10 C s
120 -3.562667 5 H s 238 3.424864 10 C px
16 -3.218934 1 C py 305 -2.989626 14 H s
Vector 57 Occ=0.000000D+00 E= 1.416964D-01
MO Center= 9.0D-02, 8.5D-01, -1.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.683870 2 C s 14 -10.901248 1 C s
315 -8.798049 15 H s 72 8.590831 3 C s
74 5.486139 3 C py 103 -5.317026 4 N py
217 -4.163188 9 H s 68 -3.919477 3 C s
142 -3.609264 6 C py 285 3.560228 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442654D-01
MO Center= -9.8D-01, -4.2D-02, 9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.752753 2 C pz 240 -3.569824 10 C pz
75 -3.222208 3 C pz 17 -2.504706 1 C pz
43 -0.825408 2 C s 143 0.730049 6 C pz
44 0.703733 2 C px 14 0.614287 1 C s
315 0.535323 15 H s 42 -0.446096 2 C pz
Vector 59 Occ=0.000000D+00 E= 1.532553D-01
MO Center= -1.4D+00, 4.1D-01, 9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.509562 2 C s 14 11.790555 1 C s
140 7.762362 6 C s 285 -6.733422 12 H s
16 4.834935 1 C py 73 4.620140 3 C px
72 -4.404862 3 C s 315 3.918206 15 H s
101 -3.081884 4 N s 237 2.884277 10 C s
Vector 60 Occ=0.000000D+00 E= 1.614975D-01
MO Center= -9.2D-01, 7.7D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.303459 2 C s 285 -6.934587 12 H s
315 6.451336 15 H s 74 -6.369728 3 C py
14 -6.052528 1 C s 140 -5.479365 6 C s
15 -4.963229 1 C px 142 -4.170344 6 C py
101 3.867857 4 N s 102 3.592860 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728692D-01
MO Center= -7.1D-01, -2.1D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.517262 2 C s 14 -20.824347 1 C s
44 -11.335736 2 C px 237 -10.160010 10 C s
239 -6.668087 10 C py 15 -5.654418 1 C px
140 5.489258 6 C s 72 5.360747 3 C s
142 -5.383638 6 C py 74 -4.051713 3 C py
Vector 62 Occ=0.000000D+00 E= 1.739677D-01
MO Center= -1.5D+00, 1.0D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.358629 2 C s 14 -5.559572 1 C s
305 -5.349366 14 H s 295 4.824369 13 H s
17 -3.965771 1 C pz 44 -2.929394 2 C px
237 -2.704502 10 C s 104 -2.004612 4 N pz
46 1.962582 2 C pz 15 -1.838762 1 C px
Vector 63 Occ=0.000000D+00 E= 1.811255D-01
MO Center= -5.0D-01, -1.3D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.791521 1 C s 43 -11.832958 2 C s
238 8.760638 10 C px 45 7.252832 2 C py
198 -7.006183 8 N s 15 6.397295 1 C px
16 -5.848494 1 C py 237 5.424796 10 C s
285 5.073550 12 H s 142 -3.603256 6 C py
Vector 64 Occ=0.000000D+00 E= 1.965555D-01
MO Center= -4.5D-01, 4.1D-01, -7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -42.145145 2 C s 14 39.763175 1 C s
44 21.780210 2 C px 237 20.305149 10 C s
15 8.687841 1 C px 45 7.385898 2 C py
238 -7.035351 10 C px 72 -6.459759 3 C s
101 -6.460778 4 N s 239 6.288737 10 C py
Vector 65 Occ=0.000000D+00 E= 1.982459D-01
MO Center= 4.2D-01, 4.6D-01, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.637196 4 N s 140 -8.565191 6 C s
198 6.732660 8 N s 74 5.126373 3 C py
136 -4.721070 6 C s 73 -4.517807 3 C px
315 -4.491927 15 H s 43 -3.745871 2 C s
39 3.244904 2 C s 44 2.509511 2 C px
Vector 66 Occ=0.000000D+00 E= 1.999114D-01
MO Center= -1.2D+00, 1.0D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.853869 1 C s 43 -5.864589 2 C s
44 3.180993 2 C px 237 3.034446 10 C s
294 -2.277649 13 H s 304 2.212817 14 H s
75 -2.056772 3 C pz 240 1.813393 10 C pz
104 1.650958 4 N pz 201 -1.565268 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.057888D-01
MO Center= -1.4D+00, 1.8D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.442540 1 C s 43 -67.256351 2 C s
237 31.497997 10 C s 44 29.019976 2 C px
15 14.743195 1 C px 72 -13.999882 3 C s
45 13.212304 2 C py 140 -11.377897 6 C s
239 5.184302 10 C py 199 5.126635 8 N px
Vector 68 Occ=0.000000D+00 E= 2.119883D-01
MO Center= -3.5D-03, 2.5D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.666243 6 C s 14 14.307721 1 C s
238 11.376122 10 C px 73 9.794618 3 C px
237 6.966109 10 C s 72 6.716381 3 C s
198 -6.100939 8 N s 15 5.974453 1 C px
74 5.742303 3 C py 102 5.603784 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127037D-01
MO Center= 8.5D-01, -1.2D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.984747 1 C s 201 -3.056153 8 N pz
140 -2.986314 6 C s 46 -2.665344 2 C pz
237 2.418414 10 C s 104 -2.404018 4 N pz
43 -2.352130 2 C s 240 2.306190 10 C pz
143 2.000014 6 C pz 238 1.948423 10 C px
Vector 70 Occ=0.000000D+00 E= 2.343930D-01
MO Center= 2.9D-02, 7.7D-01, 9.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.910340 1 C s 43 -20.397235 2 C s
140 -17.262950 6 C s 73 8.579206 3 C px
45 6.786071 2 C py 44 6.738534 2 C px
15 6.641385 1 C px 72 -6.158283 3 C s
198 6.149375 8 N s 315 5.952338 15 H s
Vector 71 Occ=0.000000D+00 E= 2.420641D-01
MO Center= 1.3D-01, 1.0D-01, -1.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.976668 4 N s 74 6.049823 3 C py
315 -5.438368 15 H s 73 -4.447012 3 C px
136 -4.007587 6 C s 14 -3.302566 1 C s
45 -3.115954 2 C py 238 -2.565811 10 C px
44 2.302357 2 C px 198 1.993817 8 N s
Vector 72 Occ=0.000000D+00 E= 2.438624D-01
MO Center= -5.0D-01, -1.4D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.720748 1 C s 43 -21.589829 2 C s
73 8.522470 3 C px 45 7.694689 2 C py
44 7.587058 2 C px 237 7.179287 10 C s
200 -6.431732 8 N py 15 6.347267 1 C px
140 -6.327965 6 C s 238 -5.912212 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610333D-01
MO Center= -7.8D-02, 3.7D-01, 1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.917068 2 C s 14 -12.496218 1 C s
140 -8.744587 6 C s 238 6.801208 10 C px
198 -5.874855 8 N s 237 -5.618769 10 C s
74 -5.442475 3 C py 44 -4.585621 2 C px
285 4.270554 12 H s 72 3.752078 3 C s
Vector 74 Occ=0.000000D+00 E= 2.631729D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.495318 2 C s 46 -2.215492 2 C pz
14 -2.125455 1 C s 240 1.948763 10 C pz
172 -1.902233 7 O pz 143 1.837684 6 C pz
17 1.535916 1 C pz 295 -1.275847 13 H s
269 -1.242117 11 O pz 305 1.200878 14 H s
Vector 75 Occ=0.000000D+00 E= 2.715976D-01
MO Center= 6.9D-01, -2.3D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.725446 2 C s 14 -15.180716 1 C s
44 -12.196139 2 C px 198 9.707939 8 N s
237 -9.340824 10 C s 238 7.009233 10 C px
45 -6.491350 2 C py 101 -6.152853 4 N s
140 -5.604852 6 C s 102 -5.107232 4 N px
Vector 76 Occ=0.000000D+00 E= 2.866467D-01
MO Center= 8.6D-01, 7.1D-01, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.257181 4 N s 198 -10.017159 8 N s
238 6.845354 10 C px 74 -6.252043 3 C py
72 -6.099574 3 C s 73 -5.427699 3 C px
315 5.259891 15 H s 43 -4.589341 2 C s
103 3.687340 4 N py 102 -3.614704 4 N px
Vector 77 Occ=0.000000D+00 E= 2.981830D-01
MO Center= 5.1D-01, 8.6D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.390150 8 N s 74 -13.428564 3 C py
315 11.192128 15 H s 14 -9.834253 1 C s
103 8.759337 4 N py 237 -7.957262 10 C s
238 -6.227248 10 C px 45 5.016135 2 C py
119 -4.509919 5 H s 216 -4.427426 9 H s
Vector 78 Occ=0.000000D+00 E= 3.034633D-01
MO Center= -4.9D-01, -8.8D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.454335 1 C s 238 8.839287 10 C px
198 -6.508686 8 N s 74 5.556492 3 C py
216 5.145004 9 H s 239 4.790090 10 C py
200 4.540918 8 N py 237 4.470909 10 C s
15 4.374700 1 C px 199 -4.322540 8 N px
Vector 79 Occ=0.000000D+00 E= 3.045179D-01
MO Center= -2.0D-01, -1.2D+00, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.635993 1 C s 140 -10.145420 6 C s
73 10.083159 3 C px 101 -8.450993 4 N s
45 7.848900 2 C py 136 -5.887153 6 C s
233 -5.890042 10 C s 200 5.828908 8 N py
239 -5.816714 10 C py 141 5.407331 6 C px
Vector 80 Occ=0.000000D+00 E= 3.180879D-01
MO Center= 2.1D-01, -1.2D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 4.757136 10 C pz 46 -3.626280 2 C pz
43 -3.162094 2 C s 44 2.788733 2 C px
269 -2.530278 11 O pz 143 -2.461814 6 C pz
14 2.199043 1 C s 172 1.782158 7 O pz
103 -1.533701 4 N py 101 -1.504700 4 N s
Vector 81 Occ=0.000000D+00 E= 3.185114D-01
MO Center= -2.9D-01, 2.5D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 11.185549 2 C px 43 -9.092947 2 C s
101 -7.823826 4 N s 140 -6.554843 6 C s
14 6.111668 1 C s 10 -6.015835 1 C s
103 -5.399694 4 N py 119 5.036776 5 H s
15 4.776026 1 C px 74 4.079961 3 C py
Vector 82 Occ=0.000000D+00 E= 3.287142D-01
MO Center= 1.7D-01, 1.4D-01, 3.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.894428 1 C s 43 -16.265496 2 C s
237 9.027337 10 C s 142 7.927178 6 C py
199 6.435303 8 N px 72 -5.401898 3 C s
102 -5.257119 4 N px 39 -4.297609 2 C s
10 3.852360 1 C s 103 -3.852704 4 N py
Vector 83 Occ=0.000000D+00 E= 3.413769D-01
MO Center= 1.1D+00, -9.5D-02, -8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.644151 1 C s 140 -26.025216 6 C s
43 -22.491275 2 C s 44 19.595474 2 C px
237 18.470697 10 C s 141 11.157659 6 C px
15 6.656406 1 C px 45 5.439170 2 C py
39 -4.452243 2 C s 238 4.401497 10 C px
Vector 84 Occ=0.000000D+00 E= 3.578672D-01
MO Center= 2.9D-01, -1.4D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.171463 2 C s 14 -15.542088 1 C s
238 12.223737 10 C px 72 7.909247 3 C s
140 -6.593170 6 C s 44 -5.868603 2 C px
102 5.834683 4 N px 200 5.587015 8 N py
169 -5.279624 7 O s 74 5.033652 3 C py
Vector 85 Occ=0.000000D+00 E= 3.648368D-01
MO Center= -4.5D-01, -4.3D-01, 7.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -8.017252 11 O s 74 7.767892 3 C py
200 -7.127737 8 N py 14 6.381957 1 C s
198 5.635461 8 N s 45 -5.571578 2 C py
103 -5.574919 4 N py 216 -5.334492 9 H s
142 4.887245 6 C py 237 4.845392 10 C s
Vector 86 Occ=0.000000D+00 E= 3.703527D-01
MO Center= 1.4D-01, -3.1D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.615222 2 C s 14 -15.213420 1 C s
103 -9.649240 4 N py 44 -9.557728 2 C px
200 -8.284746 8 N py 237 -8.005740 10 C s
45 -6.515239 2 C py 238 6.267002 10 C px
72 5.669574 3 C s 198 -5.395657 8 N s
Vector 87 Occ=0.000000D+00 E= 3.963492D-01
MO Center= 2.6D-01, -2.1D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.037596 2 C s 74 -6.988830 3 C py
169 -5.997951 7 O s 73 5.688992 3 C px
315 5.590864 15 H s 44 -5.317634 2 C px
239 -5.044871 10 C py 266 -4.491087 11 O s
39 -3.804385 2 C s 198 3.798455 8 N s
Vector 88 Occ=0.000000D+00 E= 4.208717D-01
MO Center= 2.7D-01, -4.2D-01, -2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.878232 2 C s 14 37.370490 1 C s
44 17.739009 2 C px 237 16.715000 10 C s
169 10.597652 7 O s 72 -9.669057 3 C s
15 8.180602 1 C px 140 -7.839189 6 C s
45 6.725383 2 C py 266 -5.917044 11 O s
Vector 89 Occ=0.000000D+00 E= 4.236756D-01
MO Center= -2.0D+00, 5.1D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.934696 1 C s 43 -4.754562 2 C s
17 -3.271688 1 C pz 44 2.300435 2 C px
237 2.207577 10 C s 305 -2.066172 14 H s
295 2.003871 13 H s 304 -1.967451 14 H s
294 1.810477 13 H s 140 -1.279889 6 C s
Vector 90 Occ=0.000000D+00 E= 4.481883D-01
MO Center= -7.3D-01, 4.2D-01, 5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.277353 2 C s 68 -8.858034 3 C s
233 8.854817 10 C s 14 -8.576988 1 C s
72 6.410281 3 C s 101 6.408140 4 N s
198 -5.712162 8 N s 39 5.436218 2 C s
44 -4.958223 2 C px 103 -4.851280 4 N py
Vector 91 Occ=0.000000D+00 E= 4.540379D-01
MO Center= -1.1D+00, -2.0D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.534481 1 C s 43 -47.534570 2 C s
237 23.323237 10 C s 44 20.450830 2 C px
140 -11.920214 6 C s 15 11.397598 1 C px
45 10.777762 2 C py 39 9.370649 2 C s
72 -7.842713 3 C s 199 7.150839 8 N px
Vector 92 Occ=0.000000D+00 E= 4.618776D-01
MO Center= 6.2D-01, 2.3D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.425036 3 C s 199 7.652236 8 N px
233 7.228696 10 C s 10 -5.589564 1 C s
102 4.419932 4 N px 73 4.174277 3 C px
119 -3.971320 5 H s 266 3.969188 11 O s
40 -3.792659 2 C px 216 -3.551293 9 H s
Vector 93 Occ=0.000000D+00 E= 4.709554D-01
MO Center= -1.1D+00, 4.3D-01, 4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.932744 1 C pz 295 -1.391937 13 H s
305 1.359940 14 H s 43 1.157390 2 C s
14 -1.103073 1 C s 304 0.980219 14 H s
68 0.929829 3 C s 294 -0.904721 13 H s
75 -0.808944 3 C pz 13 -0.670079 1 C pz
Vector 94 Occ=0.000000D+00 E= 4.879747D-01
MO Center= -2.0D+00, 1.2D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.467310 1 C s 43 -11.797232 2 C s
136 -6.776977 6 C s 238 -6.773796 10 C px
266 -5.774834 11 O s 233 4.955489 10 C s
237 4.940366 10 C s 16 4.652899 1 C py
285 -4.364600 12 H s 44 4.209895 2 C px
Vector 95 Occ=0.000000D+00 E= 5.087644D-01
MO Center= -6.5D-01, 2.6D-01, 6.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.141518 2 C s 39 6.221532 2 C s
140 -4.073362 6 C s 238 4.000360 10 C px
102 3.944526 4 N px 73 3.720328 3 C px
69 3.564751 3 C px 44 -3.375832 2 C px
14 -3.128136 1 C s 101 -3.064610 4 N s
Vector 96 Occ=0.000000D+00 E= 5.182195D-01
MO Center= -1.7D+00, 9.0D-02, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.320283 2 C pz 17 -2.403545 1 C pz
13 2.306936 1 C pz 295 2.130378 13 H s
305 -2.060559 14 H s 240 -1.666206 10 C pz
304 1.562992 14 H s 294 -1.381274 13 H s
75 -0.857773 3 C pz 42 -0.843848 2 C pz
Vector 97 Occ=0.000000D+00 E= 5.237759D-01
MO Center= -9.7D-01, 1.2D+00, 6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.752581 3 C pz 304 1.446767 14 H s
294 -1.359590 13 H s 75 -1.161022 3 C pz
13 0.912962 1 C pz 67 -0.738035 3 C pz
143 0.737565 6 C pz 17 0.556494 1 C pz
42 -0.420440 2 C pz 43 0.385548 2 C s
Vector 98 Occ=0.000000D+00 E= 5.298098D-01
MO Center= -4.4D-01, 1.2D-01, 3.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.012744 2 C s 14 -18.709254 1 C s
44 -11.634390 2 C px 136 -10.047353 6 C s
237 -8.927916 10 C s 45 -6.793915 2 C py
101 6.636602 4 N s 200 6.594057 8 N py
140 -6.434533 6 C s 198 6.399234 8 N s
Vector 99 Occ=0.000000D+00 E= 5.361959D-01
MO Center= -5.4D-01, 8.8D-01, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.448815 10 C s 73 -9.095605 3 C px
101 8.568051 4 N s 140 7.852267 6 C s
68 -7.508776 3 C s 198 -7.343959 8 N s
136 6.254639 6 C s 314 -4.887213 15 H s
103 4.669759 4 N py 45 -4.612934 2 C py
Vector 100 Occ=0.000000D+00 E= 5.574023D-01
MO Center= -2.2D+00, 8.0D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.936495 2 C s 14 -19.384984 1 C s
10 -19.097196 1 C s 237 -10.170046 10 C s
44 -8.410238 2 C px 101 -6.197036 4 N s
72 6.139285 3 C s 6 5.954519 1 C s
68 5.114340 3 C s 239 -4.878117 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659446D-01
MO Center= -2.3D-01, -1.2D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.728024 2 C s 14 -11.480099 1 C s
101 -9.896246 4 N s 44 -9.302746 2 C px
198 -8.764703 8 N s 238 7.777137 10 C px
68 6.190974 3 C s 72 6.124969 3 C s
233 5.996063 10 C s 200 5.547874 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734854D-01
MO Center= -8.0D-01, -3.8D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.106969 1 C pz 305 -2.004743 14 H s
295 1.985521 13 H s 294 -1.412630 13 H s
236 1.359506 10 C pz 304 1.263681 14 H s
46 -1.109763 2 C pz 139 -1.063264 6 C pz
17 -0.805482 1 C pz 43 0.777057 2 C s
Vector 103 Occ=0.000000D+00 E= 5.841304D-01
MO Center= -4.6D-01, -6.4D-02, 4.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.433271 1 C pz 46 -1.637424 2 C pz
139 1.593050 6 C pz 304 1.463386 14 H s
294 -1.439292 13 H s 295 1.329140 13 H s
43 -1.297669 2 C s 305 -1.225098 14 H s
240 0.961456 10 C pz 75 0.930286 3 C pz
Vector 104 Occ=0.000000D+00 E= 5.921769D-01
MO Center= -1.3D+00, -1.3D-01, 6.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.326768 10 C s 198 -8.233194 8 N s
39 -7.112118 2 C s 136 3.614254 6 C s
12 3.337159 1 C py 229 -2.854612 10 C s
238 2.841611 10 C px 194 -2.786796 8 N s
140 2.325728 6 C s 284 -2.120164 12 H s
Vector 105 Occ=0.000000D+00 E= 6.001915D-01
MO Center= -7.8D-01, 1.7D+00, 8.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.957542 3 C s 74 10.692288 3 C py
101 -8.132484 4 N s 14 7.672053 1 C s
237 7.693581 10 C s 43 -7.169267 2 C s
140 7.183542 6 C s 314 -6.950677 15 H s
315 -6.434154 15 H s 136 5.220315 6 C s
Vector 106 Occ=0.000000D+00 E= 6.114862D-01
MO Center= 1.9D-01, 2.2D-01, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.480325 10 C pz 139 1.171376 6 C pz
74 0.868855 3 C py 42 -0.781475 2 C pz
154 0.658962 6 C dyz 39 0.630186 2 C s
104 -0.600791 4 N pz 136 -0.601789 6 C s
315 -0.590638 15 H s 119 0.584101 5 H s
Vector 107 Occ=0.000000D+00 E= 6.143606D-01
MO Center= -4.6D-01, 8.6D-02, 4.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.771198 6 C s 14 15.467685 1 C s
43 -15.472499 2 C s 39 -9.564087 2 C s
198 -8.182587 8 N s 237 7.848056 10 C s
10 7.308684 1 C s 45 6.218501 2 C py
101 -5.839732 4 N s 44 5.327427 2 C px
Vector 108 Occ=0.000000D+00 E= 6.237434D-01
MO Center= -8.1D-01, 3.3D-01, 2.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -2.051503 2 C pz 42 1.877932 2 C pz
236 -1.190485 10 C pz 17 0.919539 1 C pz
240 0.812672 10 C pz 13 -0.803155 1 C pz
75 0.776930 3 C pz 43 0.689990 2 C s
249 0.605948 10 C dxz 154 0.578729 6 C dyz
Vector 109 Occ=0.000000D+00 E= 6.324607D-01
MO Center= 8.2D-01, 4.8D-01, -2.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.789591 2 C s 14 -14.064389 1 C s
136 -8.688622 6 C s 199 -8.421556 8 N px
102 7.637009 4 N px 237 -7.387345 10 C s
44 -7.236100 2 C px 142 -7.185776 6 C py
72 6.916338 3 C s 198 -5.838877 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414470D-01
MO Center= 7.3D-01, 2.5D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.299970 6 C s 10 -9.905607 1 C s
39 9.941761 2 C s 14 -8.449518 1 C s
140 7.771417 6 C s 169 -5.767131 7 O s
132 -5.587284 6 C s 238 -4.085437 10 C px
200 -3.517133 8 N py 294 3.406988 13 H s
Vector 111 Occ=0.000000D+00 E= 6.570022D-01
MO Center= 1.8D-01, 1.3D-01, -4.1D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.039555 10 C s 43 12.841564 2 C s
68 8.899932 3 C s 101 -7.847943 4 N s
238 7.123038 10 C px 72 4.962538 3 C s
198 -4.582876 8 N s 44 -4.375068 2 C px
229 -4.355328 10 C s 199 4.173206 8 N px
Vector 112 Occ=0.000000D+00 E= 6.696063D-01
MO Center= -6.2D-01, -2.7D-01, 5.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.690617 2 C s 10 9.461908 1 C s
266 -6.511118 11 O s 233 6.289756 10 C s
74 5.882385 3 C py 40 4.704232 2 C px
45 -4.077959 2 C py 68 3.954489 3 C s
234 -3.820039 10 C px 314 -3.597484 15 H s
Vector 113 Occ=0.000000D+00 E= 6.846057D-01
MO Center= -5.4D-01, -1.3D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.665811 10 C s 39 10.937406 2 C s
14 -6.924501 1 C s 44 6.765560 2 C px
200 6.610880 8 N py 103 6.161382 4 N py
119 -5.602785 5 H s 140 -5.127308 6 C s
40 4.949606 2 C px 216 4.876346 9 H s
Vector 114 Occ=0.000000D+00 E= 6.912166D-01
MO Center= 4.3D-01, 9.1D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.506849 2 C pz 13 -1.331537 1 C pz
104 -1.081538 4 N pz 75 0.915275 3 C pz
126 0.755862 5 H pz 46 -0.727620 2 C pz
294 0.677695 13 H s 304 -0.617645 14 H s
43 0.579227 2 C s 71 -0.522229 3 C pz
Vector 115 Occ=0.000000D+00 E= 6.964061D-01
MO Center= -3.7D-01, 2.7D-01, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.468174 8 N py 216 7.997345 9 H s
68 7.490339 3 C s 238 6.766571 10 C px
103 6.670790 4 N py 119 -6.242584 5 H s
101 5.668596 4 N s 10 -5.514841 1 C s
44 -5.428934 2 C px 198 -5.385922 8 N s
Vector 116 Occ=0.000000D+00 E= 7.109269D-01
MO Center= 3.3D-01, -5.8D-01, -8.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.423906 8 N s 140 -1.864913 6 C s
46 -1.814523 2 C pz 201 -1.709392 8 N pz
14 1.689215 1 C s 68 -1.552609 3 C s
240 1.541073 10 C pz 101 -1.473530 4 N s
39 1.447168 2 C s 41 1.452825 2 C py
Vector 117 Occ=0.000000D+00 E= 7.121438D-01
MO Center= 3.1D-01, -1.4D-01, 5.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.334197 8 N s 39 7.660944 2 C s
140 -6.222693 6 C s 101 -5.262327 4 N s
68 -5.220482 3 C s 41 5.191153 2 C py
97 -4.550980 4 N s 70 4.469113 3 C py
10 -3.968247 1 C s 138 3.754208 6 C py
Vector 118 Occ=0.000000D+00 E= 7.353320D-01
MO Center= 7.5D-01, 2.7D-01, -4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.871926 1 C s 43 -18.562804 2 C s
140 -13.607971 6 C s 237 12.860071 10 C s
44 11.311378 2 C px 198 -6.606207 8 N s
101 6.306620 4 N s 233 6.284801 10 C s
68 5.432270 3 C s 15 5.400126 1 C px
Vector 119 Occ=0.000000D+00 E= 7.513861D-01
MO Center= 9.5D-02, -6.8D-02, 3.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.117826 2 C s 68 -12.766713 3 C s
43 12.063284 2 C s 198 -7.646026 8 N s
40 7.411929 2 C px 103 -7.369411 4 N py
97 6.755377 4 N s 235 -6.735293 10 C py
72 5.790331 3 C s 74 5.710242 3 C py
Vector 120 Occ=0.000000D+00 E= 7.712520D-01
MO Center= 3.9D-01, 1.3D-02, -3.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.206558 2 C pz 201 1.130868 8 N pz
240 -1.077992 10 C pz 17 -1.067518 1 C pz
154 0.967793 6 C dyz 295 0.802920 13 H s
236 -0.798126 10 C pz 305 -0.776623 14 H s
251 0.663827 10 C dyz 71 -0.645521 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.778025D-01
MO Center= 3.4D-01, 1.2D+00, 5.2D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.099754 4 N pz 100 -1.147395 4 N pz
42 1.110387 2 C pz 75 -1.052792 3 C pz
71 -1.027992 3 C pz 143 -0.901327 6 C pz
236 -0.767206 10 C pz 13 -0.742320 1 C pz
201 0.728558 8 N pz 96 0.677288 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.916204D-01
MO Center= 4.6D-01, 6.5D-01, -3.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.333499 8 N s 101 14.317866 4 N s
68 -9.926358 3 C s 103 -8.727985 4 N py
97 -8.125806 4 N s 45 -5.881786 2 C py
233 5.879302 10 C s 199 5.367230 8 N px
119 5.313893 5 H s 70 5.238755 3 C py
Vector 123 Occ=0.000000D+00 E= 8.108772D-01
MO Center= 1.7D-01, -3.8D-01, -8.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.169796 1 C s 43 -1.695709 2 C s
201 1.496179 8 N pz 197 -1.403404 8 N pz
39 1.367107 2 C s 10 -1.304761 1 C s
240 -0.910832 10 C pz 233 -0.901959 10 C s
136 -0.887812 6 C s 101 -0.872635 4 N s
Vector 124 Occ=0.000000D+00 E= 8.121954D-01
MO Center= -2.3D-01, 5.3D-01, 9.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.777561 1 C s 43 -16.583444 2 C s
39 10.011799 2 C s 10 -9.789611 1 C s
44 8.518021 2 C px 237 8.347800 10 C s
101 -7.965038 4 N s 97 6.440189 4 N s
233 -6.274476 10 C s 136 -5.781901 6 C s
Vector 125 Occ=0.000000D+00 E= 8.340763D-01
MO Center= -1.6D+00, 2.1D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 1.095675 10 C s 42 -0.789680 2 C pz
249 -0.749050 10 C dxz 84 -0.731013 3 C dxz
97 -0.683635 4 N s 39 -0.678511 2 C s
140 0.652880 6 C s 101 0.627815 4 N s
86 -0.613360 3 C dyz 14 -0.571852 1 C s
Vector 126 Occ=0.000000D+00 E= 8.412185D-01
MO Center= -2.3D-01, 1.1D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.151188 2 C s 233 -10.734873 10 C s
140 -6.222143 6 C s 14 6.042867 1 C s
10 -4.739158 1 C s 97 4.625664 4 N s
73 4.271622 3 C px 169 -3.884815 7 O s
41 -3.852224 2 C py 200 3.789668 8 N py
Vector 127 Occ=0.000000D+00 E= 8.583687D-01
MO Center= -2.9D-01, 5.9D-01, 3.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.022462 1 C s 69 -6.898287 3 C px
39 -6.686550 2 C s 138 5.987093 6 C py
234 5.563056 10 C px 198 5.495852 8 N s
41 -4.962366 2 C py 98 -4.503526 4 N px
40 4.228691 2 C px 43 4.129750 2 C s
Vector 128 Occ=0.000000D+00 E= 8.938056D-01
MO Center= -6.8D-01, 2.4D-01, 5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.917743 6 C dxz 100 0.895375 4 N pz
249 -0.658007 10 C dxz 104 -0.620345 4 N pz
84 -0.612433 3 C dxz 291 -0.532356 12 H pz
235 -0.521634 10 C py 43 0.462625 2 C s
14 -0.402104 1 C s 143 0.387787 6 C pz
Vector 129 Occ=0.000000D+00 E= 9.025212D-01
MO Center= 1.1D-01, -1.1D-01, -2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.894152 8 N s 10 8.484600 1 C s
97 7.801687 4 N s 266 6.052310 11 O s
262 5.654776 11 O s 235 5.597209 10 C py
233 -4.963975 10 C s 39 -4.514706 2 C s
138 -4.436842 6 C py 234 4.269657 10 C px
Vector 130 Occ=0.000000D+00 E= 9.178908D-01
MO Center= -3.9D-01, -9.2D-02, 2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.470376 8 N s 14 6.039730 1 C s
138 4.549901 6 C py 43 -4.230923 2 C s
237 4.028135 10 C s 97 -3.751753 4 N s
233 -3.688362 10 C s 234 -3.508388 10 C px
40 3.487474 2 C px 199 3.098054 8 N px
Vector 131 Occ=0.000000D+00 E= 9.473873D-01
MO Center= 8.3D-02, -2.7D-01, -1.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.241107 1 C s 43 -12.989059 2 C s
194 12.386690 8 N s 39 -9.949883 2 C s
234 -8.808220 10 C px 136 -7.641622 6 C s
137 7.515683 6 C px 44 6.874098 2 C px
140 -6.869751 6 C s 10 6.803093 1 C s
Vector 132 Occ=0.000000D+00 E= 9.675151D-01
MO Center= -1.2D+00, 5.2D-01, 8.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.933711 2 C pz 71 -1.526385 3 C pz
86 1.306895 3 C dyz 100 1.092683 4 N pz
13 -0.820046 1 C pz 236 -0.821097 10 C pz
197 0.583868 8 N pz 303 -0.579550 14 H s
293 0.570576 13 H s 17 0.538594 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926949D-01
MO Center= -8.6D-02, 2.4D-01, 4.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.007791 8 N pz 71 1.336284 3 C pz
154 1.311495 6 C dyz 100 -1.096739 4 N pz
13 0.911155 1 C pz 28 -0.904912 1 C dyz
249 -0.894044 10 C dxz 321 -0.800018 15 H pz
42 -0.727457 2 C pz 293 -0.729513 13 H s
Vector 134 Occ=0.000000D+00 E= 9.994829D-01
MO Center= -6.1D-01, 7.0D-01, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.905013 3 C s 97 -10.802422 4 N s
40 -9.389493 2 C px 39 -6.514854 2 C s
234 5.813556 10 C px 41 -5.359369 2 C py
43 5.093131 2 C s 70 -4.934408 3 C py
14 -4.201251 1 C s 169 -4.009449 7 O s
Vector 135 Occ=0.000000D+00 E= 1.018846D+00
MO Center= -6.2D-01, 4.0D-01, 4.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.454735 10 C s 10 -8.284310 1 C s
97 -7.038083 4 N s 40 -6.887454 2 C px
136 6.604226 6 C s 69 6.436051 3 C px
41 6.227216 2 C py 68 5.938838 3 C s
235 4.380085 10 C py 102 3.380571 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047322D+00
MO Center= -7.5D-01, 8.6D-02, 5.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.853185 2 C px 10 3.563808 1 C s
233 -3.191840 10 C s 194 2.515528 8 N s
68 -2.476768 3 C s 235 -2.044936 10 C py
39 1.872193 2 C s 70 1.664868 3 C py
251 1.587263 10 C dyz 42 -1.527063 2 C pz
Vector 137 Occ=0.000000D+00 E= 1.048832D+00
MO Center= -1.1D+00, -1.0D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.400283 2 C px 10 8.807148 1 C s
233 -7.536138 10 C s 194 6.146447 8 N s
68 -5.536002 3 C s 235 -4.733919 10 C py
39 3.934094 2 C s 70 3.952896 3 C py
43 -3.497277 2 C s 169 3.383666 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066635D+00
MO Center= 2.6D-01, -2.2D-01, -3.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.773080 1 C pz 100 -1.443335 4 N pz
42 -1.202692 2 C pz 197 -1.104516 8 N pz
168 1.011906 7 O pz 265 0.976435 11 O pz
71 0.859944 3 C pz 172 -0.840085 7 O pz
139 0.831899 6 C pz 269 -0.819270 11 O pz
Vector 139 Occ=0.000000D+00 E= 1.094827D+00
MO Center= 4.1D-01, 3.6D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.464923 3 C s 40 -6.491970 2 C px
266 6.105970 11 O s 10 -5.816941 1 C s
70 -5.597385 3 C py 39 -5.519401 2 C s
169 -5.242030 7 O s 238 5.101325 10 C px
235 4.933629 10 C py 140 -4.906476 6 C s
Vector 140 Occ=0.000000D+00 E= 1.105881D+00
MO Center= 3.5D-01, -6.0D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.337536 6 C s 39 -5.907638 2 C s
235 4.153262 10 C py 266 3.339996 11 O s
169 -2.988672 7 O s 141 2.626590 6 C px
196 -2.366334 8 N py 140 -2.320882 6 C s
239 2.216570 10 C py 41 2.176249 2 C py
Vector 141 Occ=0.000000D+00 E= 1.110162D+00
MO Center= -8.8D-01, 1.5D-01, 5.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.286793 1 C pz 303 1.523086 14 H s
293 -1.488387 13 H s 100 1.407852 4 N pz
28 -1.337939 1 C dyz 17 -1.067354 1 C pz
265 0.912143 11 O pz 240 0.882252 10 C pz
152 0.851871 6 C dxz 86 -0.806207 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.117517D+00
MO Center= 6.4D-01, 2.7D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.345052 10 C s 39 -8.101739 2 C s
235 4.352551 10 C py 40 -4.164237 2 C px
41 4.021754 2 C py 43 -3.839848 2 C s
262 -3.322172 11 O s 10 -3.172953 1 C s
165 2.845847 7 O s 198 -2.601735 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123595D+00
MO Center= -1.8D-02, 6.2D-01, 2.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.166681 1 C pz 168 -1.084886 7 O pz
84 1.054026 3 C dxz 100 -1.025906 4 N pz
26 1.013957 1 C dxz 39 -0.940069 2 C s
86 -0.933120 3 C dyz 42 -0.838093 2 C pz
304 0.798733 14 H s 46 0.790702 2 C pz
Vector 144 Occ=0.000000D+00 E= 1.135271D+00
MO Center= -1.0D-01, -2.0D-01, 1.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.509084 3 C s 43 6.244394 2 C s
233 -6.237889 10 C s 41 -6.008024 2 C py
235 -5.319214 10 C py 39 -5.051181 2 C s
70 -4.825215 3 C py 136 4.028440 6 C s
14 -3.975706 1 C s 99 3.985764 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140791D+00
MO Center= -1.4D-01, -1.1D+00, -3.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.309131 10 C s 136 9.340854 6 C s
194 -8.470841 8 N s 97 -8.177600 4 N s
266 -5.292339 11 O s 39 -5.207246 2 C s
137 -4.674530 6 C px 43 3.751972 2 C s
196 -3.601612 8 N py 41 3.332166 2 C py
Vector 146 Occ=0.000000D+00 E= 1.172527D+00
MO Center= 1.1D+00, 7.2D-02, -5.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.435409 7 O pz 240 -1.353005 10 C pz
197 1.308529 8 N pz 139 -1.199562 6 C pz
46 1.170747 2 C pz 13 0.993941 1 C pz
172 -0.980242 7 O pz 100 0.957261 4 N pz
143 0.919944 6 C pz 269 0.785710 11 O pz
Vector 147 Occ=0.000000D+00 E= 1.180291D+00
MO Center= 1.1D+00, 6.9D-02, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.235455 2 C s 43 5.286395 2 C s
41 5.147689 2 C py 233 -4.386111 10 C s
194 4.321283 8 N s 69 4.262645 3 C px
73 3.685022 3 C px 169 -3.616358 7 O s
142 -3.403818 6 C py 102 3.340381 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189920D+00
MO Center= -6.7D-01, 2.6D-01, 8.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.061642 1 C s 43 -19.396428 2 C s
136 -9.436511 6 C s 237 8.828367 10 C s
39 8.680114 2 C s 44 8.125420 2 C px
10 7.675863 1 C s 97 7.327623 4 N s
165 6.821232 7 O s 233 -6.499295 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190992D+00
MO Center= -9.8D-01, -1.0D+00, 1.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.203370 1 C s 43 -5.109229 2 C s
13 2.443625 1 C pz 136 -2.404488 6 C s
237 2.350988 10 C s 39 2.274970 2 C s
44 2.245674 2 C px 97 2.107680 4 N s
233 -2.112584 10 C s 10 2.009001 1 C s
Vector 150 Occ=0.000000D+00 E= 1.215912D+00
MO Center= -1.4D-01, 3.4D-01, 1.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.164416 2 C s 14 20.495396 1 C s
136 11.469766 6 C s 237 10.225601 10 C s
44 9.338996 2 C px 97 -8.357767 4 N s
233 7.492581 10 C s 194 -7.390063 8 N s
10 5.529075 1 C s 41 5.507139 2 C py
Vector 151 Occ=0.000000D+00 E= 1.229886D+00
MO Center= -1.1D+00, -3.7D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.363414 2 C s 233 13.920679 10 C s
14 -13.358645 1 C s 10 -9.340996 1 C s
44 -7.471274 2 C px 235 6.927094 10 C py
237 -6.959338 10 C s 41 6.699049 2 C py
40 -5.453890 2 C px 238 5.111719 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234651D+00
MO Center= -9.3D-01, 1.6D-01, -1.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.467364 2 C s 14 -4.393765 1 C s
39 3.991920 2 C s 136 -2.753797 6 C s
44 -2.437574 2 C px 237 -2.267347 10 C s
233 -2.143935 10 C s 10 -1.861235 1 C s
97 1.703205 4 N s 68 -1.614925 3 C s
Vector 153 Occ=0.000000D+00 E= 1.239424D+00
MO Center= -4.1D-01, 5.2D-02, 8.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.304073 2 C s 39 19.473909 2 C s
14 -16.605844 1 C s 233 -16.111744 10 C s
136 -12.685859 6 C s 97 9.428912 4 N s
44 -8.553776 2 C px 237 -8.497670 10 C s
68 -6.913638 3 C s 70 6.561153 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256083D+00
MO Center= -6.9D-01, 2.1D-01, 4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.024092 10 C s 39 9.802816 2 C s
43 -7.368874 2 C s 14 6.107412 1 C s
68 -6.097197 3 C s 41 -5.219945 2 C py
235 -4.451259 10 C py 44 4.071173 2 C px
64 3.490088 3 C s 97 -3.353659 4 N s
Vector 155 Occ=0.000000D+00 E= 1.275994D+00
MO Center= -6.2D-01, 7.0D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.365258 3 C s 39 -12.037750 2 C s
194 -10.708456 8 N s 70 -10.511323 3 C py
40 -9.913540 2 C px 41 -9.473087 2 C py
97 -9.341031 4 N s 101 -9.196876 4 N s
234 6.590966 10 C px 98 6.389996 4 N px
Vector 156 Occ=0.000000D+00 E= 1.282046D+00
MO Center= -6.8D-01, -1.3D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.568632 2 C s 43 6.854842 2 C s
136 -6.605943 6 C s 262 -6.259895 11 O s
233 6.150529 10 C s 69 5.926768 3 C px
140 -5.789055 6 C s 238 5.786788 10 C px
97 -5.668476 4 N s 98 5.598456 4 N px
Vector 157 Occ=0.000000D+00 E= 1.303145D+00
MO Center= -1.0D+00, -4.6D-02, 6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.168797 1 C pz 55 1.626375 2 C dxz
57 -1.310952 2 C dyz 304 1.129745 14 H s
294 -1.077644 13 H s 251 -0.823308 10 C dyz
210 0.812302 8 N dxz 86 0.740291 3 C dyz
28 0.710836 1 C dyz 291 -0.706126 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313811D+00
MO Center= -7.3D-01, -2.2D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.939490 2 C s 136 -10.382181 6 C s
233 9.473534 10 C s 194 7.397734 8 N s
68 -5.655614 3 C s 196 5.109499 8 N py
235 -4.912459 10 C py 262 -4.493770 11 O s
43 4.164870 2 C s 70 3.830626 3 C py
Vector 159 Occ=0.000000D+00 E= 1.341112D+00
MO Center= -5.7D-01, 3.9D-01, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.499371 10 C s 43 10.983652 2 C s
68 -8.394448 3 C s 41 7.334563 2 C py
136 -5.763505 6 C s 165 5.377711 7 O s
14 -5.301001 1 C s 103 -4.665733 4 N py
44 -4.361970 2 C px 69 4.298932 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351891D+00
MO Center= 1.1D-01, 1.4D-01, -1.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.084733 2 C s 138 -5.451109 6 C py
69 4.881362 3 C px 99 -4.686607 4 N py
41 4.656261 2 C py 137 4.444238 6 C px
233 -4.438217 10 C s 199 -4.401163 8 N px
98 4.178796 4 N px 10 -3.904643 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373743D+00
MO Center= -2.7D-01, -3.2D-02, 1.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.290987 1 C dyz 136 1.846941 6 C s
43 -1.477238 2 C s 26 -1.236319 1 C dxz
262 1.234596 11 O s 212 -1.220823 8 N dyz
46 -1.033612 2 C pz 235 1.004158 10 C py
17 0.942912 1 C pz 233 0.892496 10 C s
Vector 162 Occ=0.000000D+00 E= 1.380185D+00
MO Center= -2.8D-01, 5.8D-01, 3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.637351 6 C s 43 -9.163212 2 C s
262 7.751310 11 O s 233 6.573707 10 C s
235 6.568446 10 C py 14 4.908846 1 C s
68 -4.901044 3 C s 165 -4.513064 7 O s
40 -4.184774 2 C px 44 3.888077 2 C px
Vector 163 Occ=0.000000D+00 E= 1.397632D+00
MO Center= 4.2D-01, 9.8D-01, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.200889 3 C s 233 -9.062636 10 C s
119 -6.142295 5 H s 102 5.540469 4 N px
195 -5.419078 8 N px 234 -4.185701 10 C px
199 -3.702194 8 N px 98 3.352098 4 N px
138 -3.354109 6 C py 103 3.329873 4 N py
Vector 164 Occ=0.000000D+00 E= 1.413075D+00
MO Center= -3.1D-01, -3.4D-01, 2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.781354 6 C s 68 -7.495950 3 C s
39 7.384940 2 C s 43 -6.087620 2 C s
137 -5.423173 6 C px 262 -5.189446 11 O s
235 -4.854196 10 C py 216 -4.657067 9 H s
69 -3.969712 3 C px 165 3.980487 7 O s
Vector 165 Occ=0.000000D+00 E= 1.426328D+00
MO Center= -1.8D+00, -7.9D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.584594 1 C dyz 13 2.565710 1 C pz
303 2.566820 14 H s 293 -2.552634 13 H s
9 1.741874 1 C pz 304 1.735173 14 H s
294 -1.682876 13 H s 301 1.448523 13 H pz
311 1.396669 14 H pz 305 -1.055688 14 H s
Vector 166 Occ=0.000000D+00 E= 1.447466D+00
MO Center= -5.6D-01, -5.8D-03, 4.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.325037 2 C s 216 -4.557088 9 H s
233 4.482976 10 C s 14 -4.229031 1 C s
198 3.792822 8 N s 68 3.762091 3 C s
45 -3.730066 2 C py 39 -3.662584 2 C s
136 -3.629259 6 C s 195 3.597751 8 N px
Vector 167 Occ=0.000000D+00 E= 1.455373D+00
MO Center= -1.5D-01, 2.4D-01, 1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.156773 2 C px 136 11.775837 6 C s
39 8.777281 2 C s 97 8.686857 4 N s
235 -7.622138 10 C py 70 7.183141 3 C py
194 6.572028 8 N s 68 -6.439021 3 C s
233 6.434443 10 C s 266 -6.274738 11 O s
Vector 168 Occ=0.000000D+00 E= 1.468915D+00
MO Center= -8.4D-01, 2.2D-03, 5.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.426805 3 C s 136 8.330874 6 C s
101 -8.072783 4 N s 39 -7.168728 2 C s
97 -5.869624 4 N s 10 5.187601 1 C s
233 4.483763 10 C s 41 -4.005167 2 C py
70 -3.961072 3 C py 195 -3.801955 8 N px
Vector 169 Occ=0.000000D+00 E= 1.481053D+00
MO Center= -2.6D-01, 3.0D-01, 1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.037853 2 C dyz 28 -1.886823 1 C dyz
26 1.842372 1 C dxz 84 1.677100 3 C dxz
86 1.456490 3 C dyz 55 1.397313 2 C dxz
113 1.202941 4 N dxz 68 -0.944079 3 C s
39 0.852251 2 C s 212 -0.837083 8 N dyz
Vector 170 Occ=0.000000D+00 E= 1.486272D+00
MO Center= -7.2D-01, 8.4D-01, 4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.208488 1 C s 43 -8.046703 2 C s
10 7.310188 1 C s 136 -6.278023 6 C s
39 6.193987 2 C s 74 5.991521 3 C py
103 -5.685952 4 N py 68 -5.306128 3 C s
70 5.027485 3 C py 119 4.847651 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492956D+00
MO Center= -1.8D-01, 4.0D-02, 4.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.148622 1 C dyz 303 -2.039383 14 H s
293 1.962737 13 H s 13 -1.579183 1 C pz
26 1.477344 1 C dxz 210 -1.267834 8 N dxz
10 -1.155833 1 C s 57 -1.138316 2 C dyz
251 -1.075868 10 C dyz 295 -1.029253 13 H s
Vector 172 Occ=0.000000D+00 E= 1.511144D+00
MO Center= -1.2D+00, 2.2D-01, 7.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.924158 2 C s 68 -14.165316 3 C s
233 -14.110528 10 C s 10 -12.817854 1 C s
195 -5.879710 8 N px 40 5.344745 2 C px
198 4.741658 8 N s 6 4.446022 1 C s
29 4.168730 1 C dzz 70 4.122442 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519917D+00
MO Center= 2.1D-01, 2.9D-01, -3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.229750 1 C dxz 293 1.541710 13 H s
303 -1.423044 14 H s 212 -1.383407 8 N dyz
84 -1.317723 3 C dxz 115 1.295893 4 N dyz
13 -1.200007 1 C pz 152 -1.194544 6 C dxz
55 0.999644 2 C dxz 113 -1.004007 4 N dxz
Vector 174 Occ=0.000000D+00 E= 1.523279D+00
MO Center= 1.1D-01, -3.6D-01, -1.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.558424 2 C s 198 -11.977940 8 N s
68 -11.027620 3 C s 97 8.445145 4 N s
101 7.461961 4 N s 194 -7.466648 8 N s
40 6.205823 2 C px 138 -5.861474 6 C py
70 5.259159 3 C py 233 5.238407 10 C s
Vector 175 Occ=0.000000D+00 E= 1.533826D+00
MO Center= 6.5D-01, 3.4D-01, -3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.765850 6 C s 137 -12.283462 6 C px
165 11.188015 7 O s 97 -10.117980 4 N s
101 -8.611762 4 N s 194 -8.364715 8 N s
68 7.787260 3 C s 195 6.738856 8 N px
99 6.468535 4 N py 132 -5.869488 6 C s
Vector 176 Occ=0.000000D+00 E= 1.566391D+00
MO Center= -1.3D-01, 4.2D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.480428 4 N px 233 8.254162 10 C s
41 8.187958 2 C py 69 7.916005 3 C px
235 6.172179 10 C py 138 -5.597463 6 C py
14 -4.655701 1 C s 140 4.389149 6 C s
40 -4.051534 2 C px 99 -3.950920 4 N py
Vector 177 Occ=0.000000D+00 E= 1.592173D+00
MO Center= -1.1D+00, 6.5D-01, 8.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.220486 8 N s 234 -6.073909 10 C px
98 -5.961361 4 N px 41 5.623072 2 C py
40 4.360108 2 C px 140 -4.361740 6 C s
195 -4.128017 8 N px 165 -3.909471 7 O s
262 -3.815307 11 O s 64 -3.793220 3 C s
Vector 178 Occ=0.000000D+00 E= 1.619460D+00
MO Center= -5.8D-01, 4.2D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 3.686345 10 C s 10 -2.679484 1 C s
40 -2.672208 2 C px 235 2.553408 10 C py
39 -2.539231 2 C s 26 -2.467152 1 C dxz
55 -2.401163 2 C dxz 14 2.349201 1 C s
68 2.092071 3 C s 262 2.066837 11 O s
Vector 179 Occ=0.000000D+00 E= 1.620327D+00
MO Center= -9.8D-01, 2.3D-01, -4.4D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.756112 10 C s 39 -5.150015 2 C s
40 -5.128166 2 C px 235 4.955033 10 C py
10 -4.795593 1 C s 14 4.320632 1 C s
68 4.316427 3 C s 262 4.090715 11 O s
27 2.734036 1 C dyy 119 2.683791 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637478D+00
MO Center= -1.1D+00, -2.7D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.991506 2 C s 233 -16.797872 10 C s
68 -16.004795 3 C s 235 -13.268411 10 C py
40 12.972254 2 C px 262 -11.867817 11 O s
194 10.823355 8 N s 198 8.121827 8 N s
234 -7.451754 10 C px 196 6.655398 8 N py
Vector 181 Occ=0.000000D+00 E= 1.676815D+00
MO Center= -2.7D-01, 3.3D-01, 1.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.534011 1 C s 43 -12.578525 2 C s
237 7.572504 10 C s 99 6.490330 4 N py
140 -6.118860 6 C s 137 -5.956895 6 C px
44 4.935310 2 C px 196 -4.141671 8 N py
136 4.074583 6 C s 6 3.737268 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739622D+00
MO Center= 1.1D+00, 3.7D-01, -7.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.287277 6 C s 194 -7.230843 8 N s
137 -6.724281 6 C px 97 -6.425275 4 N s
68 6.081117 3 C s 99 5.543458 4 N py
140 4.923532 6 C s 196 -4.563697 8 N py
198 -4.233329 8 N s 14 -4.109268 1 C s
Vector 183 Occ=0.000000D+00 E= 1.776191D+00
MO Center= 5.3D-01, -7.4D-01, -4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.350087 10 C dxz 154 1.302316 6 C dyz
278 1.166730 11 O dxz 183 -1.113430 7 O dyz
57 1.082083 2 C dyz 251 0.855669 10 C dyz
197 0.819299 8 N pz 194 -0.707768 8 N s
115 0.704107 4 N dyz 233 0.646316 10 C s
Vector 184 Occ=0.000000D+00 E= 1.784094D+00
MO Center= -4.5D-01, -8.0D-01, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.585736 1 C s 39 -5.707416 2 C s
233 -5.114128 10 C s 195 -4.673574 8 N px
137 4.324455 6 C px 41 -4.025039 2 C py
136 -3.372406 6 C s 215 3.316207 9 H s
196 3.190239 8 N py 194 3.087704 8 N s
Vector 185 Occ=0.000000D+00 E= 1.787777D+00
MO Center= 2.9D-01, -1.1D-01, -2.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.227878 2 C s 233 -8.214284 10 C s
196 6.745810 8 N py 235 -5.935865 10 C py
98 4.858243 4 N px 215 4.506802 9 H s
64 4.166852 3 C s 216 3.818133 9 H s
85 3.663600 3 C dyy 313 -3.411317 15 H s
Vector 186 Occ=0.000000D+00 E= 1.836116D+00
MO Center= 3.8D-01, -7.3D-02, -2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.666197 10 C px 195 5.867827 8 N px
41 -5.769675 2 C py 43 5.760453 2 C s
138 5.739551 6 C py 14 -5.699485 1 C s
196 4.742642 8 N py 235 -3.897529 10 C py
233 -3.868611 10 C s 69 -3.786846 3 C px
Vector 187 Occ=0.000000D+00 E= 1.853238D+00
MO Center= 3.4D-01, -3.9D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.298926 8 N s 97 -5.555623 4 N s
43 -3.739139 2 C s 233 -3.283751 10 C s
14 3.116847 1 C s 41 -2.792152 2 C py
216 -2.343516 9 H s 190 -2.134442 8 N s
200 -2.128830 8 N py 213 -2.073524 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928699D+00
MO Center= -6.8D-01, 7.2D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.777654 1 C s 194 6.742117 8 N s
97 -5.084255 4 N s 41 4.676385 2 C py
14 4.561402 1 C s 56 3.887176 2 C dyy
82 -3.720903 3 C dxx 69 3.595160 3 C px
43 -3.312475 2 C s 6 -3.129376 1 C s
Vector 189 Occ=0.000000D+00 E= 1.986507D+00
MO Center= 7.8D-01, -2.5D-01, -5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.152519 6 C dyz 249 1.944439 10 C dxz
57 -1.748169 2 C dyz 210 1.691729 8 N dxz
113 -1.409343 4 N dxz 84 -1.328819 3 C dxz
183 -1.085661 7 O dyz 212 0.882454 8 N dyz
278 -0.708826 11 O dxz 86 -0.697359 3 C dyz
Vector 190 Occ=0.000000D+00 E= 2.011901D+00
MO Center= 8.1D-01, 6.0D-01, -4.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.307081 4 N s 194 10.187757 8 N s
68 -8.016735 3 C s 39 7.297975 2 C s
233 -7.280481 10 C s 136 -5.553635 6 C s
14 4.917046 1 C s 137 4.836246 6 C px
101 -4.170976 4 N s 93 -4.025085 4 N s
Vector 191 Occ=0.000000D+00 E= 2.038789D+00
MO Center= 2.9D-01, 4.5D-01, -1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.489461 8 N s 14 9.559918 1 C s
43 -8.978992 2 C s 97 -6.801301 4 N s
198 -4.837238 8 N s 237 4.585547 10 C s
85 3.383457 3 C dyy 44 3.285476 2 C px
41 -3.130129 2 C py 138 2.843191 6 C py
Vector 192 Occ=0.000000D+00 E= 2.070035D+00
MO Center= 1.1D-01, -1.0D-01, -6.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.705410 8 N s 97 15.855962 4 N s
68 -13.973573 3 C s 136 -10.053006 6 C s
40 9.917445 2 C px 39 9.832062 2 C s
137 7.386510 6 C px 233 -6.652870 10 C s
70 6.436593 3 C py 235 -6.059504 10 C py
Vector 193 Occ=0.000000D+00 E= 2.087530D+00
MO Center= 1.7D+00, -3.7D-02, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.431748 6 C dxz 181 1.960319 7 O dxz
194 1.455071 8 N s 168 -1.189892 7 O pz
68 -0.980641 3 C s 251 0.983806 10 C dyz
97 0.823199 4 N s 115 -0.785185 4 N dyz
136 -0.698926 6 C s 280 0.698255 11 O dyz
Vector 194 Occ=0.000000D+00 E= 2.125177D+00
MO Center= -2.6D-01, -1.1D+00, 5.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.611812 10 C dyz 280 1.785296 11 O dyz
55 -1.595956 2 C dxz 152 -1.350600 6 C dxz
26 -1.343542 1 C dxz 265 1.241979 11 O pz
212 -1.132810 8 N dyz 249 1.101019 10 C dxz
278 0.892188 11 O dxz 194 -0.861092 8 N s
Vector 195 Occ=0.000000D+00 E= 2.133250D+00
MO Center= 1.7D-01, 8.4D-01, -5.1D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.020397 4 N s 198 6.679727 8 N s
97 6.384660 4 N s 233 -6.132591 10 C s
68 5.777142 3 C s 83 5.389481 3 C dxy
313 4.639412 15 H s 112 3.637789 4 N dxy
118 -3.639089 5 H s 85 -3.358213 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.286003D+00
MO Center= 9.5D-01, 1.2D-01, -6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.742460 2 C s 118 5.446464 5 H s
215 5.461318 9 H s 136 -5.412103 6 C s
137 4.346511 6 C px 194 4.106471 8 N s
14 -4.075781 1 C s 211 -4.055733 8 N dyy
101 3.914871 4 N s 150 3.862488 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.329367D+00
MO Center= -6.4D-02, -5.5D-01, 9.8D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.216912 9 H s 248 6.073997 10 C dxy
209 4.191881 8 N dxy 137 4.014952 6 C px
53 -3.721260 2 C dxx 165 -3.635579 7 O s
195 -3.505309 8 N px 56 3.313215 2 C dyy
198 2.778867 8 N s 250 2.578479 10 C dyy
Vector 198 Occ=0.000000D+00 E= 2.356776D+00
MO Center= 6.3D-01, -1.8D-02, -4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.848957 8 N s 233 -5.179300 10 C s
118 -4.694330 5 H s 190 -4.484369 8 N s
208 -3.927731 8 N dxx 313 3.668996 15 H s
211 -3.647244 8 N dyy 215 3.261541 9 H s
40 3.210209 2 C px 83 3.061599 3 C dxy
Vector 199 Occ=0.000000D+00 E= 2.408242D+00
MO Center= 4.8D-01, 3.7D-01, -2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.021800 3 C s 118 3.802868 5 H s
111 -3.661831 4 N dxx 85 3.515870 3 C dyy
68 -3.367365 3 C s 39 3.136902 2 C s
153 2.950780 6 C dyy 93 -2.900911 4 N s
114 -2.828327 4 N dyy 53 -2.810425 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.551685D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.329747 13 H s 303 -2.316428 14 H s
13 -1.485237 1 C pz 17 1.198866 1 C pz
292 -0.938801 13 H s 302 0.937599 14 H s
305 0.916075 14 H s 295 -0.911475 13 H s
9 -0.696139 1 C pz 67 0.614673 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598792D+00
MO Center= 5.4D-01, -5.6D-01, -4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.976849 2 C s 165 5.776402 7 O s
43 -4.886981 2 C s 14 4.611380 1 C s
262 -3.968172 11 O s 68 -3.257347 3 C s
250 3.174550 10 C dyy 166 -3.007936 7 O px
151 2.954833 6 C dxy 194 2.953150 8 N s
Vector 202 Occ=0.000000D+00 E= 2.615612D+00
MO Center= 2.8D-01, -7.8D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.427339 11 O s 264 3.756382 11 O py
235 3.583079 10 C py 151 -3.102124 6 C dxy
43 -2.607793 2 C s 248 -2.532773 10 C dxy
247 -2.513118 10 C dxx 229 -2.415067 10 C s
165 2.307486 7 O s 101 2.242820 4 N s
Vector 203 Occ=0.000000D+00 E= 2.638706D+00
MO Center= 7.0D-01, -4.4D-01, -5.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.301706 11 O s 165 -6.267258 7 O s
235 6.022337 10 C py 194 -4.103312 8 N s
137 3.888768 6 C px 40 -3.496961 2 C px
264 3.360657 11 O py 39 -3.311010 2 C s
43 -3.286658 2 C s 151 3.027768 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.716767D+00
MO Center= 1.2D+00, -4.0D-01, -7.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.579280 7 O s 14 -7.756775 1 C s
43 6.242068 2 C s 262 5.030141 11 O s
166 -4.601719 7 O px 132 -4.536724 6 C s
137 -4.501102 6 C px 194 -4.159998 8 N s
237 -3.608517 10 C s 44 -3.572254 2 C px
Vector 205 Occ=0.000000D+00 E= 2.734220D+00
MO Center= -2.4D-01, 1.0D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.206997 2 C pz 38 1.028493 2 C pz
26 -0.912477 1 C dxz 135 0.870177 6 C pz
293 -0.828723 13 H s 232 0.812627 10 C pz
34 -0.793715 2 C pz 303 0.788727 14 H s
240 -0.692331 10 C pz 131 -0.662534 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.779112D+00
MO Center= -2.3D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.604331 11 O s 194 4.522788 8 N s
283 -4.311938 12 H s 39 -3.572144 2 C s
165 -3.414526 7 O s 97 3.321212 4 N s
12 2.833564 1 C py 137 2.789807 6 C px
233 -2.790795 10 C s 238 2.669382 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832648D+00
MO Center= 1.8D-01, 7.3D-01, -1.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.278660 6 C pz 293 -1.235867 13 H s
303 1.195041 14 H s 67 1.174332 3 C pz
13 0.936799 1 C pz 131 0.840331 6 C pz
63 -0.829366 3 C pz 139 0.602412 6 C pz
181 -0.564127 7 O dxz 113 0.522201 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.910507D+00
MO Center= -5.0D-01, -5.4D-01, 2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.589815 10 C pz 293 1.292705 13 H s
303 -1.295118 14 H s 13 -1.153703 1 C pz
228 -1.032632 10 C pz 236 -0.813844 10 C pz
135 -0.800031 6 C pz 42 0.678823 2 C pz
57 0.624356 2 C dyz 280 -0.593540 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948580D+00
MO Center= -4.4D-01, 5.2D-01, 3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.443848 2 C pz 86 0.945171 3 C dyz
34 -0.937638 2 C pz 67 -0.880957 3 C pz
135 -0.818298 6 C pz 63 0.586574 3 C pz
139 0.574480 6 C pz 251 -0.573891 10 C dyz
42 -0.538037 2 C pz 131 0.524083 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.966106D+00
MO Center= -7.5D-01, 6.3D-01, 5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.492072 1 C s 43 -4.549804 2 C s
313 -3.840453 15 H s 140 -3.525100 6 C s
97 3.146019 4 N s 70 2.865598 3 C py
165 -2.854603 7 O s 266 2.855230 11 O s
198 -2.833239 8 N s 39 2.765847 2 C s
Vector 211 Occ=0.000000D+00 E= 3.034688D+00
MO Center= 2.9D-01, 6.2D-02, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -3.851682 8 N s 215 -3.699334 9 H s
118 3.560635 5 H s 196 -3.075664 8 N py
68 2.760947 3 C s 99 -2.508847 4 N py
266 2.479086 11 O s 101 2.354459 4 N s
97 -2.269615 4 N s 283 2.263210 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074032D+00
MO Center= -1.4D-01, 7.9D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.188842 2 C s 68 -8.916354 3 C s
70 5.382873 3 C py 40 5.187102 2 C px
101 4.695120 4 N s 97 4.609787 4 N s
262 -4.631317 11 O s 14 -4.363223 1 C s
99 -4.320107 4 N py 233 -4.157324 10 C s
Vector 213 Occ=0.000000D+00 E= 3.110165D+00
MO Center= -6.4D-01, -2.5D-01, 4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.330236 12 H s 198 3.046909 8 N s
215 3.004498 9 H s 196 2.970615 8 N py
6 -2.863595 1 C s 10 -2.773427 1 C s
165 2.777472 7 O s 303 2.490370 14 H s
293 2.458078 13 H s 68 2.217782 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131677D+00
MO Center= -1.5D+00, 1.3D-01, 9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.478728 13 H s 303 -1.477663 14 H s
13 -1.018354 1 C pz 28 1.008375 1 C dyz
80 0.738311 3 C dyz 243 -0.728795 10 C dxz
22 -0.723687 1 C dyz 9 -0.575587 1 C pz
51 -0.555528 2 C dyz 38 0.469773 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170932D+00
MO Center= -1.3D+00, 3.8D-01, 9.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.421818 1 C dxz 293 1.393771 13 H s
303 -1.281015 14 H s 13 -1.047974 1 C pz
20 -0.892467 1 C dxz 28 0.866342 1 C dyz
80 -0.835487 3 C dyz 9 -0.696654 1 C pz
17 0.612349 1 C pz 49 0.591920 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.195352D+00
MO Center= 9.4D-02, 1.6D-01, -5.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.416512 7 O s 68 5.188186 3 C s
97 -4.017025 4 N s 233 4.008141 10 C s
64 -2.897126 3 C s 101 -2.840512 4 N s
14 2.822893 1 C s 40 -2.696182 2 C px
82 -2.478830 3 C dxx 195 2.402517 8 N px
Vector 217 Occ=0.000000D+00 E= 3.199359D+00
MO Center= -1.2D+00, 2.9D-01, 7.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.513923 1 C s 165 -2.464789 7 O s
10 2.131162 1 C s 68 2.110621 3 C s
64 -2.084919 3 C s 262 2.005656 11 O s
43 -1.971740 2 C s 85 -1.745843 3 C dyy
137 1.705590 6 C px 6 -1.521195 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229693D+00
MO Center= -3.5D-01, 2.7D-01, 2.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.999281 6 C dyz 78 -0.849012 3 C dxz
28 0.726398 1 C dyz 26 0.676156 1 C dxz
245 -0.665787 10 C dyz 20 -0.624393 1 C dxz
146 0.562974 6 C dxz 57 -0.558809 2 C dyz
154 -0.505146 6 C dyz 303 -0.471526 14 H s
Vector 219 Occ=0.000000D+00 E= 3.237872D+00
MO Center= 1.2D+00, 3.1D-01, -8.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.933941 7 O s 43 4.571254 2 C s
137 -4.047550 6 C px 194 -3.440337 8 N s
68 -3.380441 3 C s 39 2.713290 2 C s
140 -2.640264 6 C s 238 2.521403 10 C px
179 -2.320304 7 O dxx 182 -2.199314 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.255729D+00
MO Center= -9.0D-01, -1.9D-01, 5.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.130592 11 O s 43 -3.876269 2 C s
14 3.439381 1 C s 68 3.044345 3 C s
136 2.629099 6 C s 235 2.503911 10 C py
194 -2.399161 8 N s 196 -2.199449 8 N py
266 -2.158744 11 O s 41 -2.103571 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290187D+00
MO Center= 8.5D-01, 3.1D-01, -5.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.476701 6 C dyz 154 -1.258245 6 C dyz
51 -0.598267 2 C dyz 146 -0.600757 6 C dxz
78 0.495906 3 C dxz 84 -0.492084 3 C dxz
245 0.404087 10 C dyz 100 0.396213 4 N pz
86 -0.380628 3 C dyz 96 0.379196 4 N pz
Vector 222 Occ=0.000000D+00 E= 3.312185D+00
MO Center= -3.5D-01, 3.9D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 5.036714 11 O s 68 -4.116506 3 C s
43 3.818743 2 C s 14 -3.310215 1 C s
101 3.021561 4 N s 40 2.495259 2 C px
233 -2.314940 10 C s 10 2.257186 1 C s
266 -2.054859 11 O s 70 1.820228 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324572D+00
MO Center= -4.5D-01, 8.0D-01, 4.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.503949 2 C s 313 -3.520522 15 H s
136 -3.355126 6 C s 97 3.316600 4 N s
233 -2.684727 10 C s 85 2.495874 3 C dyy
53 -2.432959 2 C dxx 69 -2.270262 3 C px
165 2.252933 7 O s 35 -2.136378 2 C s
Vector 224 Occ=0.000000D+00 E= 3.341792D+00
MO Center= -1.4D+00, -2.9D-01, 8.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.708618 11 O s 40 -7.100990 2 C px
39 -5.558063 2 C s 235 5.481288 10 C py
10 -5.387111 1 C s 165 -3.964484 7 O s
14 -2.819020 1 C s 293 2.434205 13 H s
303 2.417285 14 H s 194 -2.293748 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364376D+00
MO Center= 6.6D-01, 4.8D-01, -4.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.535876 6 C dxz 152 -1.048036 6 C dxz
78 0.877100 3 C dxz 9 -0.441864 1 C pz
49 0.437078 2 C dxz 84 -0.438995 3 C dxz
57 0.408354 2 C dyz 243 0.394150 10 C dxz
51 -0.342745 2 C dyz 303 -0.329995 14 H s
Vector 226 Occ=0.000000D+00 E= 3.375753D+00
MO Center= -6.0D-01, -2.9D-01, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.602976 10 C dyz 251 -1.058421 10 C dyz
84 0.770775 3 C dxz 78 -0.736585 3 C dxz
26 0.483354 1 C dxz 28 -0.413190 1 C dyz
146 0.393753 6 C dxz 46 -0.378830 2 C pz
80 0.364325 3 C dyz 20 -0.347850 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404341D+00
MO Center= -3.8D-01, -2.6D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.672547 10 C dxz 243 1.569507 10 C dxz
80 0.918271 3 C dyz 42 -0.867169 2 C pz
154 0.656857 6 C dyz 86 -0.562517 3 C dyz
197 0.558741 8 N pz 46 0.466966 2 C pz
55 0.464253 2 C dxz 148 -0.462290 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430610D+00
MO Center= -9.7D-01, 5.5D-01, 7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.656506 4 N px 39 3.764926 2 C s
69 3.563106 3 C px 97 -3.120360 4 N s
234 -2.429128 10 C px 138 -2.378986 6 C py
195 -2.336646 8 N px 41 1.785455 2 C py
313 -1.772436 15 H s 64 1.718212 3 C s
Vector 229 Occ=0.000000D+00 E= 3.436638D+00
MO Center= 4.9D-02, -4.2D-01, -8.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.021408 10 C s 10 -6.378470 1 C s
40 -6.302988 2 C px 235 5.014444 10 C py
41 4.304680 2 C py 43 3.582161 2 C s
69 3.537970 3 C px 14 -3.386493 1 C s
39 -2.733405 2 C s 237 -2.620082 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474591D+00
MO Center= -1.6D+00, 4.7D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.971868 3 C s 10 -7.657787 1 C s
40 -5.988515 2 C px 43 5.951766 2 C s
14 -4.968014 1 C s 41 -4.223101 2 C py
11 -3.833004 1 C px 70 -3.544428 3 C py
44 -3.244791 2 C px 237 -3.034676 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493997D+00
MO Center= -1.9D+00, 6.2D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.649595 1 C dxz 9 -1.373096 1 C pz
42 -0.974753 2 C pz 22 0.927617 1 C dyz
20 -0.883041 1 C dxz 28 -0.689707 1 C dyz
251 0.639609 10 C dyz 303 -0.641566 14 H s
5 0.595778 1 C pz 245 -0.589373 10 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558474D+00
MO Center= -8.6D-02, 1.0D-01, -1.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.960129 2 C px 97 3.968935 4 N s
39 3.765763 2 C s 43 3.686743 2 C s
70 3.060032 3 C py 198 -3.071718 8 N s
10 2.634780 1 C s 14 -2.583421 1 C s
138 -2.507491 6 C py 262 -2.324870 11 O s
Vector 233 Occ=0.000000D+00 E= 3.560021D+00
MO Center= -1.8D+00, 3.2D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.791451 13 H s 13 -2.378032 1 C pz
9 -2.302729 1 C pz 28 2.268935 1 C dyz
303 -1.961526 14 H s 55 -1.413598 2 C dxz
97 -0.917190 4 N s 5 0.888148 1 C pz
301 -0.855588 13 H pz 138 0.840044 6 C py
Vector 234 Occ=0.000000D+00 E= 3.564269D+00
MO Center= 7.3D-02, 6.6D-01, -6.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.311172 6 C s 233 3.261779 10 C s
68 2.820850 3 C s 138 2.389779 6 C py
101 -2.128486 4 N s 151 -2.075031 6 C dxy
99 1.967809 4 N py 194 1.794076 8 N s
10 -1.743399 1 C s 165 -1.645578 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593493D+00
MO Center= -1.6D-01, 4.4D-02, 8.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.778325 10 C s 235 6.795114 10 C py
41 6.406716 2 C py 262 5.310935 11 O s
40 -4.812223 2 C px 10 -3.743300 1 C s
136 3.615407 6 C s 43 -3.594251 2 C s
196 -3.485135 8 N py 165 -3.344823 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615600D+00
MO Center= -1.2D+00, 2.1D-01, 8.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.303830 13 H s 303 -2.074444 14 H s
9 -2.003846 1 C pz 28 1.620128 1 C dyz
26 1.478952 1 C dxz 55 1.445866 2 C dxz
49 -1.355579 2 C dxz 13 -1.295270 1 C pz
301 -0.817514 13 H pz 5 0.760135 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.621996D+00
MO Center= -1.3D+00, 2.1D-02, 8.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.805755 1 C s 43 -5.417928 2 C s
10 4.915524 1 C s 39 -3.729313 2 C s
194 3.635913 8 N s 40 2.933050 2 C px
11 2.843633 1 C px 262 -2.741852 11 O s
234 -2.717422 10 C px 237 2.600652 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635371D+00
MO Center= 2.6D-01, 8.5D-01, -3.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.503921 2 C dyz 28 -1.159495 1 C dyz
51 -1.073823 2 C dyz 123 -0.683308 5 H pz
96 -0.669402 4 N pz 84 0.653220 3 C dxz
293 -0.603427 13 H s 13 0.560060 1 C pz
92 0.538580 4 N pz 249 -0.539559 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675732D+00
MO Center= -1.2D-01, 2.3D-01, 9.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.840848 2 C s 68 -5.808958 3 C s
233 5.819586 10 C s 39 5.259640 2 C s
136 -4.136680 6 C s 14 -4.013333 1 C s
41 3.808482 2 C py 195 3.221004 8 N px
70 3.170252 3 C py 194 2.997335 8 N s
Vector 240 Occ=0.000000D+00 E= 3.698160D+00
MO Center= -1.2D-01, -2.5D-02, 1.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.846285 2 C dyz 28 -1.279363 1 C dyz
51 -1.152836 2 C dyz 84 0.852959 3 C dxz
251 0.679752 10 C dyz 303 0.655229 14 H s
86 0.640803 3 C dyz 249 -0.631466 10 C dxz
293 -0.617371 13 H s 193 -0.609968 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710936D+00
MO Center= -1.2D-02, 2.4D-01, 4.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.887380 6 C s 97 -5.580415 4 N s
99 4.628567 4 N py 101 -3.690722 4 N s
137 -3.606469 6 C px 262 -3.396104 11 O s
313 3.033346 15 H s 68 2.992806 3 C s
64 -2.521778 3 C s 118 -2.471072 5 H s
Vector 242 Occ=0.000000D+00 E= 3.752963D+00
MO Center= 2.5D-01, 3.5D-01, -1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.870453 6 C s 97 -4.063938 4 N s
196 -4.077546 8 N py 198 -3.611917 8 N s
137 -3.244166 6 C px 215 -3.032742 9 H s
194 -2.965259 8 N s 248 2.607211 10 C dxy
165 2.059088 7 O s 283 -1.970531 12 H s
Vector 243 Occ=0.000000D+00 E= 3.770194D+00
MO Center= -1.1D+00, 5.5D-01, 8.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.485361 2 C s 165 4.603862 7 O s
40 4.277424 2 C px 14 -3.868887 1 C s
39 3.511752 2 C s 194 -3.236719 8 N s
313 -3.111314 15 H s 137 -3.076453 6 C px
98 2.888473 4 N px 70 2.607008 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801090D+00
MO Center= -2.6D+00, 2.7D-01, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.787533 2 C dxz 288 0.732164 12 H pz
307 0.558728 14 H py 297 -0.534862 13 H py
26 0.513171 1 C dxz 291 -0.515268 12 H pz
310 -0.471849 14 H py 300 0.462739 13 H py
249 -0.426941 10 C dxz 49 -0.391350 2 C dxz
Vector 245 Occ=0.000000D+00 E= 3.811073D+00
MO Center= -5.2D-01, 4.0D-01, 5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.401769 2 C s 68 -6.344465 3 C s
233 -4.030689 10 C s 195 -3.255761 8 N px
40 2.783125 2 C px 235 -2.608686 10 C py
194 2.538262 8 N s 70 2.424182 3 C py
97 2.177869 4 N s 101 2.040168 4 N s
Vector 246 Occ=0.000000D+00 E= 3.812224D+00
MO Center= -3.4D-01, 2.8D-01, 2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.070901 2 C s 68 -3.019944 3 C s
233 -1.971144 10 C s 55 1.528143 2 C dxz
195 -1.524197 8 N px 40 1.394953 2 C px
235 -1.302092 10 C py 70 1.159449 3 C py
194 1.160920 8 N s 97 1.062202 4 N s
Vector 247 Occ=0.000000D+00 E= 3.842181D+00
MO Center= -8.7D-01, 1.4D-02, 6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.864965 10 C s 198 -3.833172 8 N s
54 -3.743453 2 C dxy 234 3.484500 10 C px
194 -3.437526 8 N s 41 -3.339009 2 C py
40 -3.212826 2 C px 64 3.144966 3 C s
195 2.877974 8 N px 39 -2.862884 2 C s
Vector 248 Occ=0.000000D+00 E= 3.910234D+00
MO Center= 2.4D-01, -2.8D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.975999 8 N s 97 7.323214 4 N s
40 7.091603 2 C px 233 -6.962889 10 C s
235 -6.702842 10 C py 39 6.344296 2 C s
262 -5.680705 11 O s 10 5.465190 1 C s
137 5.447094 6 C px 14 5.094924 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925220D+00
MO Center= -1.5D+00, 1.3D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.913303 15 H pz 321 -0.782191 15 H pz
80 -0.665976 3 C dyz 86 0.621420 3 C dyz
26 0.570608 1 C dxz 9 -0.443221 1 C pz
296 0.440786 13 H px 306 -0.425515 14 H px
20 -0.404569 1 C dxz 71 0.356440 3 C pz
Vector 250 Occ=0.000000D+00 E= 3.942767D+00
MO Center= -7.1D-01, 2.2D-01, 5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.709152 6 C s 68 3.530071 3 C s
101 -2.754403 4 N s 165 -2.611388 7 O s
56 2.411490 2 C dyy 82 -2.405859 3 C dxx
234 2.329547 10 C px 153 -2.159430 6 C dyy
43 2.017737 2 C s 53 -1.965575 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.968323D+00
MO Center= -4.8D-01, 1.5D-01, 4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.496522 2 C s 233 -4.183676 10 C s
68 -3.508519 3 C s 97 3.525345 4 N s
198 3.334592 8 N s 136 -3.168002 6 C s
194 2.631527 8 N s 98 -2.278050 4 N px
140 -1.983319 6 C s 196 1.913468 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979103D+00
MO Center= -9.1D-01, 4.9D-01, 6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.636035 2 C dxz 86 0.624967 3 C dyz
96 0.625892 4 N pz 197 0.608024 8 N pz
318 0.598571 15 H pz 321 -0.583528 15 H pz
193 -0.510329 8 N pz 92 -0.472186 4 N pz
296 -0.474312 13 H px 100 -0.457958 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999923D+00
MO Center= -2.0D-01, 5.3D-01, 2.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.903916 2 C dyz 86 0.828128 3 C dyz
100 0.815624 4 N pz 28 -0.709736 1 C dyz
96 -0.700007 4 N pz 193 0.698357 8 N pz
55 0.684593 2 C dxz 123 0.598490 5 H pz
9 0.548577 1 C pz 92 0.538861 4 N pz
Vector 254 Occ=0.000000D+00 E= 4.009253D+00
MO Center= -1.6D+00, 3.9D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.609044 2 C s 14 -2.327486 1 C s
136 1.864690 6 C s 40 1.652333 2 C px
11 1.622545 1 C px 53 -1.578689 2 C dxx
233 -1.455267 10 C s 7 1.367949 1 C px
198 -1.202253 8 N s 294 1.181274 13 H s
Vector 255 Occ=0.000000D+00 E= 4.027254D+00
MO Center= -2.2D-01, 7.5D-01, 2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.055444 10 C s 39 2.848281 2 C s
83 2.811478 3 C dxy 248 -2.648184 10 C dxy
53 2.569109 2 C dxx 56 -2.361937 2 C dyy
6 -2.115737 1 C s 313 2.070498 15 H s
101 1.831326 4 N s 165 1.839038 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066374D+00
MO Center= 6.6D-01, 1.6D-01, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.195125 8 N pz 100 1.126021 4 N pz
193 -0.833283 8 N pz 139 -0.751889 6 C pz
96 -0.740099 4 N pz 152 0.671302 6 C dxz
220 0.674260 9 H pz 189 0.624126 8 N pz
71 -0.598410 3 C pz 123 0.586212 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.098436D+00
MO Center= -2.2D-01, -8.7D-02, 1.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.033221 2 C s 14 3.803679 1 C s
68 -3.252531 3 C s 195 3.117195 8 N px
39 2.951986 2 C s 83 2.454336 3 C dxy
313 2.193975 15 H s 237 2.046259 10 C s
138 1.966457 6 C py 142 1.805978 6 C py
Vector 258 Occ=0.000000D+00 E= 4.110193D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004380 1 C pz 28 0.967359 1 C dyz
288 0.905809 12 H pz 291 -0.909202 12 H pz
9 -0.600726 1 C pz 22 -0.597606 1 C dyz
42 -0.577486 2 C pz 26 -0.530080 1 C dxz
20 0.526603 1 C dxz 100 -0.451939 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.137974D+00
MO Center= -2.5D-01, 1.1D-01, 1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.559045 15 H s 233 3.465808 10 C s
85 -2.910670 3 C dyy 64 -2.349465 3 C s
119 1.993480 5 H s 200 -1.835241 8 N py
103 -1.703224 4 N py 196 -1.710582 8 N py
216 -1.654027 9 H s 101 -1.633526 4 N s
Vector 260 Occ=0.000000D+00 E= 4.175267D+00
MO Center= -1.8D+00, 3.8D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.772854 2 C py 39 3.198866 2 C s
68 -2.991578 3 C s 70 2.953373 3 C py
54 2.357579 2 C dxy 56 -1.832346 2 C dyy
229 1.691204 10 C s 313 -1.604553 15 H s
69 1.494952 3 C px 262 -1.482941 11 O s
Vector 261 Occ=0.000000D+00 E= 4.183348D+00
MO Center= -2.2D+00, 3.7D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.207073 1 C s 68 -2.331413 3 C s
43 -2.086946 2 C s 41 2.008550 2 C py
10 1.957316 1 C s 194 1.620169 8 N s
82 -1.556499 3 C dxx 12 -1.542050 1 C py
97 1.540209 4 N s 234 -1.532433 10 C px
Vector 262 Occ=0.000000D+00 E= 4.227032D+00
MO Center= -3.4D-02, 3.3D-02, 4.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.699724 2 C s 233 -6.373113 10 C s
194 6.136425 8 N s 68 -5.617383 3 C s
97 5.121316 4 N s 40 3.440172 2 C px
70 2.922217 3 C py 136 -2.893053 6 C s
150 -2.843454 6 C dxx 195 -2.474482 8 N px
Vector 263 Occ=0.000000D+00 E= 4.267254D+00
MO Center= -1.3D-01, 1.7D+00, 3.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.539015 2 C s 69 5.449218 3 C px
41 5.020055 2 C py 68 -4.112867 3 C s
97 -3.106780 4 N s 98 3.066763 4 N px
70 2.491750 3 C py 10 -2.124504 1 C s
102 2.063028 4 N px 233 1.919973 10 C s
Vector 264 Occ=0.000000D+00 E= 4.357181D+00
MO Center= -2.1D+00, -5.4D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.945131 3 C s 233 -4.640220 10 C s
14 4.136435 1 C s 43 -3.365217 2 C s
10 3.185749 1 C s 54 2.773785 2 C dxy
97 -2.767507 4 N s 41 -2.636731 2 C py
83 2.146707 3 C dxy 237 2.127470 10 C s
Vector 265 Occ=0.000000D+00 E= 4.374923D+00
MO Center= 2.5D-01, 2.8D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.954552 2 C s 14 -4.710356 1 C s
39 -4.014015 2 C s 35 3.107229 2 C s
68 2.893396 3 C s 136 -2.761026 6 C s
196 2.694770 8 N py 194 2.674361 8 N s
137 2.477774 6 C px 53 2.374517 2 C dxx
Vector 266 Occ=0.000000D+00 E= 4.429779D+00
MO Center= -1.7D-01, 8.9D-02, 1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.561959 10 C dxy 53 -4.129961 2 C dxx
56 3.714381 2 C dyy 83 -3.680895 3 C dxy
140 -3.548894 6 C s 10 -3.243320 1 C s
98 -3.059975 4 N px 6 2.754638 1 C s
39 -2.646841 2 C s 14 2.554108 1 C s
Vector 267 Occ=0.000000D+00 E= 4.640709D+00
MO Center= -7.0D-01, 4.1D-01, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.641313 3 C s 97 -4.912608 4 N s
40 -4.131080 2 C px 313 -3.590205 15 H s
10 -3.398951 1 C s 83 -3.255213 3 C dxy
262 3.160733 11 O s 39 -2.994461 2 C s
235 2.854716 10 C py 85 2.441079 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.767775D+00
MO Center= -1.8D+00, 5.1D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.381861 3 C s 53 -3.921390 2 C dxx
10 -3.692915 1 C s 313 -3.664819 15 H s
97 -3.238440 4 N s 85 3.121821 3 C dyy
6 3.060623 1 C s 83 -3.031401 3 C dxy
194 -2.740287 8 N s 7 2.225765 1 C px
Vector 269 Occ=0.000000D+00 E= 4.932935D+00
MO Center= 9.3D-01, 4.6D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.307682 4 N dxz 204 1.138373 8 N dxz
113 -1.048718 4 N dxz 210 -0.881212 8 N dxz
109 -0.790068 4 N dyz 115 0.614704 4 N dyz
206 0.595867 8 N dyz 212 -0.464985 8 N dyz
84 -0.362381 3 C dxz 139 0.304076 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.964828D+00
MO Center= 1.1D+00, 2.0D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.879443 6 C s 97 -3.830543 4 N s
194 -2.615001 8 N s 43 -1.872930 2 C s
39 -1.662039 2 C s 132 -1.651391 6 C s
192 1.420870 8 N py 165 -1.312830 7 O s
95 -1.286448 4 N py 112 -1.228199 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.986190D+00
MO Center= 7.7D-01, -6.4D-01, -5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.532227 8 N dyz 212 -1.219707 8 N dyz
109 0.655596 4 N dyz 204 -0.611356 8 N dxz
251 0.579747 10 C dyz 265 0.531498 11 O pz
261 -0.520808 11 O pz 210 0.490770 8 N dxz
115 -0.438271 4 N dyz 257 0.430167 11 O pz
Vector 272 Occ=0.000000D+00 E= 4.993894D+00
MO Center= 1.1D+00, 8.2D-01, -6.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.473077 4 N dyz 115 -1.266755 4 N dyz
164 0.772390 7 O pz 168 -0.704043 7 O pz
152 0.677117 6 C dxz 160 -0.636983 7 O pz
107 0.615842 4 N dxz 113 -0.509649 4 N dxz
86 0.503897 3 C dyz 261 0.356689 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045516D+00
MO Center= -1.0D+00, 1.3D+00, 8.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.734276 8 N s 40 2.684633 2 C px
233 -2.296799 10 C s 66 2.185568 3 C py
97 2.117711 4 N s 37 1.683521 2 C py
64 -1.630815 3 C s 198 1.577957 8 N s
137 1.563611 6 C px 136 -1.472611 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056979D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.226442 1 C pz 22 -1.039952 1 C dyz
20 -0.820325 1 C dxz 303 0.784804 14 H s
293 -0.776383 13 H s 204 -0.698474 8 N dxz
298 0.628703 13 H pz 210 0.622937 8 N dxz
308 0.610855 14 H pz 113 -0.595654 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.074209D+00
MO Center= 3.5D-01, -5.6D-01, -3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.973646 11 O pz 107 0.851433 4 N dxz
113 -0.821891 4 N dxz 164 -0.775016 7 O pz
257 -0.778573 11 O pz 210 0.717808 8 N dxz
204 -0.705997 8 N dxz 240 -0.685788 10 C pz
265 -0.671230 11 O pz 160 0.620689 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089509D+00
MO Center= 2.0D+00, 3.2D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.997463 4 N s 194 -2.482359 8 N s
138 -2.323054 6 C py 163 -1.233095 7 O py
198 -1.185895 8 N s 167 1.160135 7 O py
43 1.145195 2 C s 103 -1.039598 4 N py
199 -0.992196 8 N px 64 -0.977867 3 C s
Vector 277 Occ=0.000000D+00 E= 5.095332D+00
MO Center= 5.4D-01, -4.2D-01, -4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.154977 8 N dxz 210 -1.143147 8 N dxz
154 -0.719626 6 C dyz 115 -0.693788 4 N dyz
109 0.680851 4 N dyz 261 0.674273 11 O pz
164 -0.633557 7 O pz 249 -0.621448 10 C dxz
113 0.589974 4 N dxz 107 -0.559815 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.124384D+00
MO Center= 7.3D-01, -3.5D-01, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.105543 8 N dyz 206 1.052811 8 N dyz
261 0.799787 11 O pz 152 -0.793441 6 C dxz
164 0.761347 7 O pz 113 0.756414 4 N dxz
107 -0.749400 4 N dxz 115 0.716442 4 N dyz
109 -0.636577 4 N dyz 55 -0.632091 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.165386D+00
MO Center= -1.5D+00, -2.6D-01, 1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.857924 8 N s 43 3.208564 2 C s
233 -2.887934 10 C s 14 -2.419647 1 C s
54 2.296789 2 C dxy 44 -2.012572 2 C px
237 -1.774471 10 C s 39 -1.565740 2 C s
234 -1.442757 10 C px 8 1.374079 1 C py
Vector 280 Occ=0.000000D+00 E= 5.219155D+00
MO Center= -1.1D+00, -4.2D-01, 7.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.995295 8 N s 56 2.157883 2 C dyy
248 1.655643 10 C dxy 234 -1.533266 10 C px
53 -1.494369 2 C dxx 209 1.334505 8 N dxy
39 -1.214431 2 C s 41 1.157144 2 C py
247 -1.156549 10 C dxx 82 -1.146865 3 C dxx
Vector 281 Occ=0.000000D+00 E= 5.352740D+00
MO Center= 4.7D-01, 7.1D-01, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.992370 4 N s 14 -2.665320 1 C s
68 -2.528576 3 C s 112 -2.268355 4 N dxy
54 -2.083807 2 C dxy 140 1.887479 6 C s
43 1.839111 2 C s 209 -1.715147 8 N dxy
83 -1.381988 3 C dxy 138 -1.384960 6 C py
Vector 282 Occ=0.000000D+00 E= 5.386596D+00
MO Center= 5.6D-01, 1.6D-01, -3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.126660 3 C s 14 -2.627335 1 C s
40 -2.556701 2 C px 112 -2.405311 4 N dxy
39 -2.239353 2 C s 136 2.180594 6 C s
194 -1.861249 8 N s 83 -1.840178 3 C dxy
209 1.752132 8 N dxy 233 1.542140 10 C s
Vector 283 Occ=0.000000D+00 E= 5.446854D+00
MO Center= 6.2D-01, 5.1D-01, -3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.108396 4 N s 14 -3.450757 1 C s
233 -3.435435 10 C s 43 2.926791 2 C s
40 2.113762 2 C px 85 -1.921769 3 C dyy
65 1.855020 3 C px 94 1.664662 4 N px
140 1.594054 6 C s 313 1.540076 15 H s
Vector 284 Occ=0.000000D+00 E= 5.508569D+00
MO Center= 8.8D-01, 4.4D-01, -5.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.880210 3 C s 111 2.141281 4 N dxx
140 -2.015433 6 C s 82 -1.961113 3 C dxx
64 -1.847684 3 C s 14 1.608725 1 C s
209 -1.558327 8 N dxy 112 -1.545366 4 N dxy
119 -1.519734 5 H s 39 -1.478267 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548788D+00
MO Center= 9.9D-01, -2.5D-01, -6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.432153 4 N s 194 3.275084 8 N s
233 3.130308 10 C s 153 -2.740286 6 C dyy
14 2.577132 1 C s 43 -2.515603 2 C s
229 -2.206239 10 C s 64 -2.127211 3 C s
132 -2.047082 6 C s 208 2.022659 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.609982D+00
MO Center= 5.9D-01, -1.4D-01, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.996717 4 N s 198 3.814793 8 N s
101 -3.004276 4 N s 215 2.414290 9 H s
194 -2.231955 8 N s 234 -2.161278 10 C px
118 -2.069788 5 H s 54 1.973719 2 C dxy
41 1.882740 2 C py 85 -1.819026 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.760715D+00
MO Center= 7.9D-01, -1.6D-02, -5.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515010 6 C dxy 41 3.188664 2 C py
68 -2.982590 3 C s 138 -2.856105 6 C py
234 -2.593298 10 C px 101 2.534397 4 N s
195 -2.322243 8 N px 233 2.206162 10 C s
209 -2.165326 8 N dxy 248 -2.093765 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.912464D+00
MO Center= 1.1D+00, 3.5D-01, -6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.792891 4 N s 151 1.798256 6 C dxy
83 1.771559 3 C dxy 112 1.454856 4 N dxy
119 -1.448113 5 H s 138 -1.411652 6 C py
216 1.398258 9 H s 194 -1.358849 8 N s
118 -1.276456 5 H s 313 1.221620 15 H s
Vector 289 Occ=0.000000D+00 E= 6.036444D+00
MO Center= 9.1D-01, 1.1D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.102937 8 N dxy 83 2.877778 3 C dxy
248 -2.819853 10 C dxy 112 2.674252 4 N dxy
150 -1.987673 6 C dxx 53 1.870326 2 C dxx
153 1.827097 6 C dyy 313 1.722755 15 H s
56 -1.649955 2 C dyy 165 1.635175 7 O s
Vector 290 Occ=0.000000D+00 E= 6.388642D+00
MO Center= 2.4D-01, -1.1D+00, -3.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.248955 8 N s 248 -2.782166 10 C dxy
39 2.697519 2 C s 150 -2.602921 6 C dxx
40 2.510729 2 C px 97 2.513321 4 N s
250 -2.398247 10 C dyy 231 1.984258 10 C py
260 1.864740 11 O py 68 -1.835539 3 C s
Vector 291 Occ=0.000000D+00 E= 6.455457D+00
MO Center= 1.4D+00, -3.7D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.776319 6 C px 150 2.452807 6 C dxx
97 -2.267224 4 N s 162 2.068945 7 O px
231 1.772376 10 C py 179 -1.555693 7 O dxx
43 1.419317 2 C s 132 1.417827 6 C s
260 1.262410 11 O py 250 -1.244589 10 C dyy
Vector 292 Occ=0.000000D+00 E= 6.820430D+00
MO Center= 1.1D+00, -8.2D-01, -8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.430897 7 O dyz 272 -1.221262 11 O dxz
183 -0.756048 7 O dyz 278 0.642857 11 O dxz
274 0.534488 11 O dyz 154 0.402491 6 C dyz
249 -0.335043 10 C dxz 280 -0.282045 11 O dyz
197 0.206922 8 N pz 57 0.201306 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838693D+00
MO Center= 8.0D-01, -9.7D-01, -7.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.338296 7 O dyz 272 1.267894 11 O dxz
183 -0.726375 7 O dyz 278 -0.688125 11 O dxz
274 -0.647774 11 O dyz 154 0.464577 6 C dyz
249 0.440432 10 C dxz 57 -0.356167 2 C dyz
280 0.347272 11 O dyz 210 0.341121 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.900538D+00
MO Center= 1.4D+00, -5.9D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.685708 2 C s 68 -1.044273 3 C s
10 -0.996174 1 C s 150 -0.967790 6 C dxx
165 0.845984 7 O s 176 0.800746 7 O dyy
153 0.789863 6 C dyy 235 -0.745567 10 C py
178 -0.735286 7 O dzz 140 -0.715045 6 C s
Vector 295 Occ=0.000000D+00 E= 6.936215D+00
MO Center= 4.2D-01, -1.2D+00, -4.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.775008 10 C dxy 10 -1.371521 1 C s
43 1.330374 2 C s 209 1.285479 8 N dxy
14 -1.245779 1 C s 56 1.177216 2 C dyy
233 1.086292 10 C s 150 1.074708 6 C dxx
153 -0.965026 6 C dyy 165 -0.969515 7 O s
Vector 296 Occ=0.000000D+00 E= 7.049372D+00
MO Center= 1.6D+00, -5.0D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.631028 7 O dxz 181 -1.184244 7 O dxz
274 1.022840 11 O dyz 280 -0.741902 11 O dyz
152 -0.703514 6 C dxz 272 0.551093 11 O dxz
251 -0.454762 10 C dyz 168 0.409800 7 O pz
278 -0.395335 11 O dxz 265 -0.290835 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067514D+00
MO Center= 2.7D-01, -1.3D+00, -3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.508120 11 O dyz 175 -1.149794 7 O dxz
280 -1.113883 11 O dyz 181 0.852616 7 O dxz
251 -0.746934 10 C dyz 272 0.664626 11 O dxz
152 0.598371 6 C dxz 278 -0.494672 11 O dxz
55 0.456945 2 C dxz 265 -0.436653 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.320018D+00
MO Center= 1.3D+00, -6.2D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.105486 7 O s 151 2.035303 6 C dxy
262 1.818636 11 O s 194 1.631016 8 N s
250 -1.588640 10 C dyy 174 -1.407326 7 O dxy
14 -1.394903 1 C s 180 1.391377 7 O dxy
68 -1.190131 3 C s 271 -1.120922 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.330388D+00
MO Center= 1.7D+00, -4.2D-01, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 3.006110 11 O s 165 2.522985 7 O s
151 -2.310304 6 C dxy 97 1.729587 4 N s
250 -1.657640 10 C dyy 174 1.381064 7 O dxy
180 -1.376640 7 O dxy 166 -1.301248 7 O px
150 -1.279412 6 C dxx 153 -1.278914 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.341361D+00
MO Center= -5.1D-01, -1.8D+00, 1.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.851561 11 O s 247 -2.081610 10 C dxx
39 1.908943 2 C s 248 -1.694926 10 C dxy
10 -1.583078 1 C s 264 1.584495 11 O py
43 -1.229759 2 C s 235 1.150827 10 C py
97 1.122129 4 N s 273 -1.041089 11 O dyy
Vector 301 Occ=0.000000D+00 E= 7.378992D+00
MO Center= 1.2D+00, -7.3D-01, -9.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.997414 7 O s 262 -5.690758 11 O s
39 4.800246 2 C s 235 -3.629392 10 C py
137 -2.806982 6 C px 166 -2.653996 7 O px
150 -2.534732 6 C dxx 250 2.231953 10 C dyy
68 -2.092407 3 C s 264 -2.061159 11 O py
Vector 302 Occ=0.000000D+00 E= 8.652602D+00
MO Center= -8.4D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.069466 3 C s 35 4.996786 2 C s
14 4.686113 1 C s 43 -4.546799 2 C s
64 4.258384 3 C s 39 3.822720 2 C s
237 2.363892 10 C s 52 -2.247509 2 C dzz
47 -2.232392 2 C dxx 50 -2.221834 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824623D+00
MO Center= 9.6D-01, 3.5D-02, -6.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.461174 6 C s 132 4.651032 6 C s
233 -3.249272 10 C s 229 -2.977348 10 C s
68 2.707161 3 C s 150 -2.715438 6 C dxx
144 -2.605799 6 C dxx 149 -2.580523 6 C dzz
147 -2.552866 6 C dyy 155 -2.415953 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826633D+00
MO Center= -2.6D+00, 1.8D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.176176 1 C s 6 6.356767 1 C s
43 -5.255259 2 C s 14 4.930936 1 C s
21 -3.097249 1 C dyy 23 -3.104890 1 C dzz
18 -3.056699 1 C dxx 27 -2.577516 1 C dyy
29 -2.485381 1 C dzz 24 -2.401767 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.850826D+00
MO Center= 1.4D-01, -2.2D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.260166 10 C s 136 6.078780 6 C s
229 4.123585 10 C s 43 -3.433680 2 C s
132 3.081310 6 C s 14 2.950580 1 C s
198 -2.527504 8 N s 68 -2.334751 3 C s
244 -2.225030 10 C dyy 241 -2.182919 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970683D+00
MO Center= -9.4D-01, 3.8D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.795922 2 C s 68 -6.471277 3 C s
233 -5.853120 10 C s 35 3.802914 2 C s
10 -3.233866 1 C s 64 -3.104216 3 C s
43 -2.572631 2 C s 52 -2.149437 2 C dzz
229 -2.134784 10 C s 47 -2.108423 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.287031D+01
MO Center= 8.8D-01, 1.3D+00, -4.3D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.554060 4 N s 93 5.952134 4 N s
110 -3.210367 4 N dzz 105 -3.140813 4 N dxx
108 -3.148457 4 N dyy 111 -3.153899 4 N dxx
114 -3.112026 4 N dyy 116 -2.889081 4 N dzz
194 2.701001 8 N s 233 -2.414563 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289735D+01
MO Center= 9.0D-01, -7.7D-01, -6.6D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.879667 8 N s 190 5.925317 8 N s
207 -3.210706 8 N dzz 211 -3.168574 8 N dyy
202 -3.151290 8 N dxx 205 -3.138865 8 N dyy
208 -3.153884 8 N dxx 213 -2.921350 8 N dzz
68 -2.099854 3 C s 101 1.886998 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784575D+01
MO Center= 2.7D+00, 1.6D-01, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.619361 7 O s 161 7.291819 7 O s
173 -3.231237 7 O dxx 176 -3.216412 7 O dyy
178 -3.228619 7 O dzz 182 -2.816697 7 O dyy
184 -2.782014 7 O dzz 179 -2.678658 7 O dxx
43 2.588322 2 C s 137 -2.265269 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789549D+01
MO Center= -7.9D-01, -2.0D+00, 2.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.218192 11 O s 258 7.178052 11 O s
273 -3.238498 11 O dyy 270 -3.222014 11 O dxx
275 -3.225945 11 O dzz 235 2.905376 10 C py
276 -2.869169 11 O dxx 281 -2.869347 11 O dzz
279 -2.755672 11 O dyy 39 -2.630094 2 C s
Vector 311 Occ=0.000000D+00 E= 3.547227D+01
MO Center= -9.2D-01, 5.6D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.872592 2 C s 14 6.777881 1 C s
68 5.396546 3 C s 39 4.925931 2 C s
35 4.693043 2 C s 136 3.854393 6 C s
64 3.555383 3 C s 237 3.478056 10 C s
233 3.416455 10 C s 31 -3.363320 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563985D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.730060 1 C s 6 5.419983 1 C s
39 -4.956508 2 C s 2 -4.237556 1 C s
136 -4.009361 6 C s 14 3.054459 1 C s
27 -2.832521 1 C dyy 29 -2.638021 1 C dzz
21 -2.601501 1 C dyy 23 -2.614176 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598917D+01
MO Center= -4.6D-01, 2.2D-01, 3.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.899201 10 C s 68 -4.835238 3 C s
43 -3.791641 2 C s 14 3.690104 1 C s
229 3.681619 10 C s 64 -3.543552 3 C s
136 3.367386 6 C s 60 3.047492 3 C s
225 -3.033110 10 C s 198 -2.628106 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600451D+01
MO Center= 6.7D-01, -7.5D-02, -4.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.374837 6 C s 233 -4.427466 10 C s
132 3.963605 6 C s 43 -3.858790 2 C s
128 -3.652425 6 C s 150 -2.953537 6 C dxx
153 -2.881453 6 C dyy 155 -2.723014 6 C dzz
229 -2.657314 10 C s 225 2.456014 10 C s
Vector 315 Occ=0.000000D+00 E= 3.639169D+01
MO Center= -3.3D-01, 2.4D-01, 2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -6.698358 10 C s 39 6.636758 2 C s
68 -5.596822 3 C s 136 -5.014507 6 C s
35 3.689270 2 C s 31 -2.848421 2 C s
43 -2.706719 2 C s 64 -2.577831 3 C s
132 -2.546923 6 C s 229 -2.282905 10 C s
Vector 316 Occ=0.000000D+00 E= 5.151993D+01
MO Center= 8.9D-01, 5.6D-01, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.240727 4 N s 194 6.895789 8 N s
89 -3.586207 4 N s 93 3.331600 4 N s
136 -3.196527 6 C s 68 -3.107459 3 C s
111 -3.012965 4 N dxx 114 -2.945893 4 N dyy
233 -2.861111 10 C s 186 -2.776125 8 N s
Vector 317 Occ=0.000000D+00 E= 5.198892D+01
MO Center= 8.9D-01, -1.8D-02, -5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.323987 8 N s 97 -5.085360 4 N s
186 -3.618176 8 N s 190 3.606679 8 N s
93 -3.120229 4 N s 208 -2.888119 8 N dxx
101 2.829876 4 N s 211 -2.843186 8 N dyy
89 2.803979 4 N s 198 -2.731669 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758698D+01
MO Center= 2.7D+00, 1.8D-01, -1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.792634 7 O s 161 5.009019 7 O s
157 -4.265635 7 O s 43 2.920304 2 C s
156 2.652202 7 O s 182 -2.604167 7 O dyy
184 -2.572069 7 O dzz 137 -2.521961 6 C px
179 -2.506550 7 O dxx 194 -2.382279 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781908D+01
MO Center= -8.3D-01, -2.0D+00, 2.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.494210 11 O s 258 4.919330 11 O s
254 -4.283845 11 O s 235 3.253515 10 C py
39 -3.041996 2 C s 276 -2.683882 11 O dxx
281 -2.678180 11 O dzz 253 2.656325 11 O s
279 -2.597016 11 O dyy 40 -2.351714 2 C px
center of mass
--------------
x = 0.12103570 y = -0.05487027 z = -0.01138507
moments of inertia (a.u.)
------------------
599.440453084296 -149.932423419052 82.036169268738
-149.932423419052 1252.363337660050 3.075268417462
82.036169268738 3.075268417462 1829.747241121731
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.715404 -0.688835 -0.688835 0.662266
1 0 1 0 1.596409 0.872830 0.872830 -0.149251
1 0 0 1 0.082336 0.141315 0.141315 -0.200294
2 2 0 0 -45.782045 -363.537761 -363.537761 681.293478
2 1 1 0 -4.220338 -36.250021 -36.250021 68.279703
2 1 0 1 0.464607 22.681635 22.681635 -44.898663
2 0 2 0 -36.767244 -179.462407 -179.462407 322.157571
2 0 1 1 0.314515 0.538964 0.538964 -0.763414
2 0 0 2 -39.168830 -23.825514 -23.825514 8.482197
Line search:
step= 1.00 grad=-8.5D-06 hess= 4.2D-05 energy= -454.294883 mode=bracket
new step= 0.10 predicted energy= -454.294917
--------
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 -2.70859129 0.22923845 0.18159416
2 C 6.0000 -1.21468842 0.26874323 0.08480114
3 C 6.0000 -0.49506954 1.40612065 0.05132596
4 N 7.0000 0.87911152 1.41886466 -0.04043499
5 H 1.0000 1.38899247 2.28584716 -0.06603893
6 C 6.0000 1.65523518 0.27420756 -0.10685237
7 O 8.0000 2.86561519 0.29690166 -0.18822062
8 N 7.0000 0.90393515 -0.88411022 -0.07022525
9 H 1.0000 1.42502954 -1.74783637 -0.11379354
10 C 6.0000 -0.49162502 -1.00321299 0.02223356
11 O 8.0000 -1.01089847 -2.10314685 0.04550940
12 H 1.0000 -3.12406059 1.23438700 0.23603112
13 H 1.0000 -3.02559912 -0.32802122 1.06353202
14 H 1.0000 -3.14026301 -0.28018673 -0.68060446
15 H 1.0000 -0.95910268 2.38130674 0.09454189
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6254351693
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6720290744 -0.2090083104 0.0301815276
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52298E-06
Largest S eigenvalue : 8.01787E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 12395.7
Time prior to 1st pass: 12395.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2948336655 -8.94D+02 1.14D-04 5.38D-04 12477.7
d= 0,ls=0.0,diis 2 -454.2949127609 -7.91D-05 2.07D-05 3.37D-05 12559.6
d= 0,ls=0.0,diis 3 -454.2949055447 7.22D-06 1.60D-05 1.07D-04 12641.5
d= 0,ls=0.0,diis 4 -454.2949162346 -1.07D-05 3.38D-06 2.24D-06 12723.4
d= 0,ls=0.0,diis 5 -454.2949163739 -1.39D-07 1.48D-06 7.37D-07 12805.3
Total DFT energy = -454.294916373923
One electron energy = -1488.539456045775
Coulomb energy = 655.105969582266
Exchange-Corr. energy = -60.486865079703
Nuclear repulsion energy = 439.625435169288
Numeric. integr. density = 65.999948320878
Total iterative time = 409.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911796D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044176 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911550D+01
MO Center= -1.0D+00, -2.1D+00, 4.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047185 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439523D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457122 4 N s
97 0.058612 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438080D+01
MO Center= 9.0D-01, -8.8D-01, -7.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457102 8 N s
194 0.066772 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033508D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452880 6 C s
136 0.076050 6 C s 132 0.026754 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030177D+01
MO Center= -4.9D-01, -1.0D+00, 2.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452865 10 C s
233 0.063060 10 C s 229 0.029129 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025847D+01
MO Center= -5.0D-01, 1.4D+00, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452711 3 C s
68 0.056792 3 C s 64 0.032918 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020958D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452627 2 C s
39 0.057144 2 C s 43 -0.051881 2 C s
14 0.047240 1 C s 35 0.033902 2 C s
44 0.025215 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018605D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057050 1 C s 6 0.037571 1 C s
14 0.035360 1 C s 43 -0.035206 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091555D+00
MO Center= 1.6D+00, 9.0D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331562 7 O s 132 0.246604 6 C s
165 0.219826 7 O s 190 0.196492 8 N s
93 0.186674 4 N s 258 0.130206 11 O s
157 -0.114522 7 O s 136 0.111861 6 C s
128 -0.107263 6 C s 229 0.106630 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059808D+00
MO Center= -2.3D-01, -1.3D+00, 1.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409314 11 O s 262 0.298750 11 O s
229 0.212421 10 C s 161 -0.185967 7 O s
165 -0.147501 7 O s 254 -0.141817 11 O s
233 0.106637 10 C s 225 -0.096457 10 C s
253 -0.092085 11 O s 260 0.091773 11 O py
Vector 12 Occ=2.000000D+00 E=-9.922928D-01
MO Center= 1.0D+00, 7.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366119 4 N s 161 -0.281151 7 O s
165 -0.195805 7 O s 64 0.162756 3 C s
97 0.148918 4 N s 89 -0.123193 4 N s
190 0.122483 8 N s 258 -0.122285 11 O s
133 -0.121401 6 C px 129 -0.097778 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403678D-01
MO Center= 7.3D-01, -3.7D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.419916 8 N s 93 -0.227072 4 N s
194 0.195418 8 N s 258 -0.175992 11 O s
186 -0.143615 8 N s 97 -0.125221 4 N s
262 -0.116180 11 O s 134 -0.095374 6 C py
185 -0.094173 8 N s 230 0.086812 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306022D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335370 2 C s 64 0.226813 3 C s
6 0.195434 1 C s 14 0.139780 1 C s
93 -0.139625 4 N s 39 0.137237 2 C s
43 -0.129432 2 C s 31 -0.127763 2 C s
229 0.105509 10 C s 30 -0.086098 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276015D-01
MO Center= -1.0D+00, 6.1D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309775 1 C s 64 -0.263743 3 C s
132 0.162163 6 C s 94 0.140605 4 N px
10 0.119283 1 C s 2 -0.114320 1 C s
161 -0.101224 7 O s 68 -0.099399 3 C s
36 -0.094712 2 C px 90 0.094873 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914689D-01
MO Center= -3.3D-01, 1.5D-01, 2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209729 10 C s 6 0.202239 1 C s
35 -0.120611 2 C s 64 0.113776 3 C s
95 0.113681 4 N py 190 0.112713 8 N s
191 0.110976 8 N px 215 0.110416 9 H s
231 -0.099267 10 C py 132 -0.094290 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756808D-01
MO Center= 5.9D-01, -4.7D-04, -3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234448 6 C s 229 -0.213500 10 C s
191 0.168309 8 N px 258 0.146760 11 O s
192 0.142782 8 N py 95 -0.134796 4 N py
64 0.129137 3 C s 262 0.126994 11 O s
118 -0.122702 5 H s 187 0.111475 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842521D-01
MO Center= -1.1D-01, 6.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218548 4 N px 35 0.198601 2 C s
65 -0.187485 3 C px 90 0.148041 4 N px
6 -0.137306 1 C s 61 -0.131817 3 C px
118 0.123984 5 H s 98 0.101186 4 N px
191 0.100223 8 N px 215 0.099428 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777934D-01
MO Center= -3.4D-02, 1.4D-01, 4.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165610 6 C py 230 0.164820 10 C px
95 -0.163317 4 N py 37 0.159386 2 C py
191 -0.143799 8 N px 130 0.114182 6 C py
91 -0.111886 4 N py 226 0.112031 10 C px
64 0.110057 3 C s 33 0.109495 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337486D-01
MO Center= 4.0D-01, 3.5D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215460 8 N py 215 -0.176091 9 H s
66 0.148964 3 C py 188 0.147759 8 N py
313 0.136554 15 H s 214 -0.129254 9 H s
95 0.125480 4 N py 65 -0.110178 3 C px
118 0.109080 5 H s 312 0.109317 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948448D-01
MO Center= 7.3D-01, 1.1D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198319 6 C pz 96 0.173377 4 N pz
193 0.173843 8 N pz 197 0.142157 8 N pz
100 0.140375 4 N pz 131 0.131698 6 C pz
232 0.126531 10 C pz 164 0.123632 7 O pz
92 0.113872 4 N pz 189 0.114190 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854436D-01
MO Center= -9.2D-02, 1.2D-01, 9.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179461 11 O s 262 -0.179235 11 O s
66 0.171980 3 C py 260 0.165996 11 O py
229 0.146791 10 C s 313 0.139503 15 H s
62 0.125934 3 C py 165 -0.125144 7 O s
132 0.120418 6 C s 95 -0.118959 4 N py
Vector 23 Occ=2.000000D+00 E=-4.547988D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299320 7 O px 165 0.291634 7 O s
161 0.227129 7 O s 158 0.215123 7 O px
133 -0.205650 6 C px 166 0.194977 7 O px
129 -0.140735 6 C px 14 0.137090 1 C s
132 -0.130486 6 C s 43 -0.116883 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414505D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243488 11 O s 260 0.233183 11 O py
231 -0.181066 10 C py 258 -0.173736 11 O s
256 0.167095 11 O py 264 0.150425 11 O py
259 0.146344 11 O px 8 0.130684 1 C py
227 -0.122914 10 C py 255 0.104172 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386078D-01
MO Center= -1.4D+00, -5.4D-02, 8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218335 1 C pz 5 0.155931 1 C pz
303 -0.150604 14 H s 293 0.148259 13 H s
13 0.137470 1 C pz 135 -0.129811 6 C pz
38 0.118167 2 C pz 164 -0.116623 7 O pz
302 -0.106423 14 H s 232 0.104530 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180474D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249273 1 C px 36 -0.239723 2 C px
3 0.171516 1 C px 32 -0.162598 2 C px
40 -0.139909 2 C px 11 0.138264 1 C px
35 0.108944 2 C s 94 -0.102340 4 N px
230 0.093359 10 C px 43 0.092499 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102662D-01
MO Center= -7.3D-01, -6.1D-01, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212225 11 O pz 232 0.200322 10 C pz
265 0.176618 11 O pz 96 -0.146831 4 N pz
257 0.144633 11 O pz 9 -0.143627 1 C pz
193 0.137730 8 N pz 228 0.134477 10 C pz
236 0.121569 10 C pz 100 -0.118597 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012253D-01
MO Center= -2.3D+00, 2.0D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245170 1 C py 283 0.218057 12 H s
4 0.176267 1 C py 282 0.154692 12 H s
12 0.151299 1 C py 231 0.131386 10 C py
284 0.122007 12 H s 37 -0.107964 2 C py
293 -0.107079 13 H s 259 -0.106087 11 O px
Vector 29 Occ=2.000000D+00 E=-3.717868D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209250 4 N pz 164 -0.201397 7 O pz
67 0.194510 3 C pz 100 0.180327 4 N pz
168 -0.168979 7 O pz 71 0.138758 3 C pz
92 0.137620 4 N pz 160 -0.137416 7 O pz
63 0.129018 3 C pz 135 -0.118882 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092017D-01
MO Center= 1.9D+00, -4.1D-02, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361503 7 O py 167 0.324249 7 O py
159 0.251122 7 O py 151 0.150330 6 C dxy
259 -0.129766 11 O px 190 0.128975 8 N s
263 -0.115738 11 O px 260 0.104801 11 O py
255 -0.090581 11 O px 264 0.089463 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009677D-01
MO Center= 7.9D-01, -9.2D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304380 8 N pz 197 0.280993 8 N pz
261 -0.239098 11 O pz 164 -0.215789 7 O pz
265 -0.209350 11 O pz 189 0.200960 8 N pz
168 -0.187766 7 O pz 257 -0.163302 11 O pz
160 -0.147588 7 O pz 201 0.075315 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809132D-01
MO Center= -2.1D-01, -1.4D+00, -2.6D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327381 11 O px 263 0.305818 11 O px
255 0.228065 11 O px 163 0.182503 7 O py
167 0.171153 7 O py 260 -0.154446 11 O py
264 -0.143506 11 O py 191 0.127794 8 N px
159 0.126278 7 O py 256 -0.106825 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558749D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243336 2 C pz 100 -0.228054 4 N pz
96 -0.226885 4 N pz 42 0.208246 2 C pz
71 0.163535 3 C pz 34 0.160397 2 C pz
67 0.160402 3 C pz 164 0.159516 7 O pz
92 -0.150699 4 N pz 168 0.146774 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.691830D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583516 2 C pz 75 -0.549758 3 C pz
71 -0.408294 3 C pz 236 0.281251 10 C pz
67 -0.264570 3 C pz 42 0.243690 2 C pz
104 0.223035 4 N pz 232 0.208116 10 C pz
17 -0.194134 1 C pz 265 -0.186619 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.468813D-02
MO Center= -7.9D-03, 2.9D+00, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.429673 1 C s 315 -2.392619 15 H s
237 1.648265 10 C s 74 1.518838 3 C py
43 -1.399413 2 C s 120 -1.056461 5 H s
44 0.988361 2 C px 72 0.611721 3 C s
239 0.605273 10 C py 73 -0.550154 3 C px
Vector 36 Occ=0.000000D+00 E=-5.685596D-03
MO Center= 8.9D-01, 2.0D-02, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.627117 2 C pz 139 0.535023 6 C pz
135 0.333551 6 C pz 75 -0.326251 3 C pz
240 -0.319753 10 C pz 236 -0.303613 10 C pz
168 -0.251118 7 O pz 131 0.220123 6 C pz
172 -0.214433 7 O pz 42 0.210677 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.210622D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.718954 1 C s 43 -4.962674 2 C s
237 2.684761 10 C s 285 -1.594649 12 H s
305 -1.221948 14 H s 295 -1.215290 13 H s
120 1.161363 5 H s 72 -1.044321 3 C s
239 0.901414 10 C py 44 0.837152 2 C px
Vector 38 Occ=0.000000D+00 E= 4.486710D-03
MO Center= 5.9D-01, -7.3D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.848525 2 C s 217 -1.645514 9 H s
315 1.638516 15 H s 101 1.478584 4 N s
14 -1.357402 1 C s 140 -1.356193 6 C s
44 -1.335677 2 C px 237 -1.107247 10 C s
285 1.098929 12 H s 238 0.849912 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562133D-02
MO Center= -3.1D-01, 3.3D-01, -2.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.834461 1 C s 43 -3.711260 2 C s
315 3.260573 15 H s 217 1.984737 9 H s
120 -1.891603 5 H s 72 -1.691555 3 C s
74 -1.614306 3 C py 305 -1.581178 14 H s
295 -1.407346 13 H s 198 1.192783 8 N s
Vector 40 Occ=0.000000D+00 E= 2.831601D-02
MO Center= -1.6D+00, 2.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.980355 13 H s 305 -1.918635 14 H s
75 1.129502 3 C pz 46 -0.984889 2 C pz
240 0.551256 10 C pz 143 0.546031 6 C pz
104 -0.428219 4 N pz 201 -0.334644 8 N pz
43 0.322367 2 C s 17 -0.308477 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.741882D-02
MO Center= -1.2D+00, 7.7D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.068170 1 C s 43 -10.023201 2 C s
237 4.984658 10 C s 44 3.236627 2 C px
315 3.133332 15 H s 285 -3.103447 12 H s
15 2.490397 1 C px 45 2.226456 2 C py
72 -2.054237 3 C s 101 -2.059165 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655425D-02
MO Center= -7.3D-01, 3.6D-01, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.371243 1 C s 285 4.081839 12 H s
43 -3.901385 2 C s 237 3.144039 10 C s
315 -2.435175 15 H s 44 2.312614 2 C px
198 -1.854672 8 N s 15 1.775996 1 C px
295 -1.604716 13 H s 305 -1.499817 14 H s
Vector 43 Occ=0.000000D+00 E= 5.322177D-02
MO Center= -1.2D+00, 1.8D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.188903 14 H s 295 3.167014 13 H s
46 1.737687 2 C pz 17 -1.728019 1 C pz
75 -1.307031 3 C pz 240 -0.998972 10 C pz
143 -0.979904 6 C pz 201 0.581081 8 N pz
104 0.401307 4 N pz 71 0.170267 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.812015D-02
MO Center= -4.5D-01, 3.0D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.542769 1 C pz 295 -1.294609 13 H s
75 1.281718 3 C pz 305 1.144460 14 H s
143 -0.959375 6 C pz 240 -0.831347 10 C pz
46 -0.825247 2 C pz 294 -0.360363 13 H s
304 0.342125 14 H s 201 0.332033 8 N pz
Vector 45 Occ=0.000000D+00 E= 7.215341D-02
MO Center= 5.2D-01, 2.9D-01, -2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.770625 15 H s 43 5.316834 2 C s
285 4.143153 12 H s 72 3.141956 3 C s
74 3.121484 3 C py 101 -2.800306 4 N s
141 -2.750664 6 C px 14 -2.337736 1 C s
44 -1.620094 2 C px 198 -1.553352 8 N s
Vector 46 Occ=0.000000D+00 E= 7.381090D-02
MO Center= -6.2D-01, 7.7D-01, 5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.112499 2 C s 14 -18.254265 1 C s
237 -8.595113 10 C s 44 -8.403024 2 C px
72 6.028132 3 C s 15 -4.909396 1 C px
73 3.172164 3 C px 45 -3.069898 2 C py
101 -3.080337 4 N s 140 2.899226 6 C s
Vector 47 Occ=0.000000D+00 E= 8.234000D-02
MO Center= -1.1D+00, 9.4D-01, 9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.680389 1 C s 43 -15.556435 2 C s
237 8.916355 10 C s 44 7.700770 2 C px
315 -7.625102 15 H s 74 7.164563 3 C py
15 5.494325 1 C px 239 5.221471 10 C py
140 -5.075168 6 C s 45 2.132126 2 C py
Vector 48 Occ=0.000000D+00 E= 9.324614D-02
MO Center= -5.8D-01, 1.8D+00, 9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.936282 6 C s 315 -4.872359 15 H s
74 4.501672 3 C py 73 -3.025282 3 C px
120 -2.790407 5 H s 101 -2.390649 4 N s
72 2.253582 3 C s 238 -1.929177 10 C px
237 1.851027 10 C s 44 1.681895 2 C px
Vector 49 Occ=0.000000D+00 E= 9.832000D-02
MO Center= -7.8D-01, 2.8D-01, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.937818 1 C pz 46 -1.081974 2 C pz
294 -1.022763 13 H s 304 0.991157 14 H s
295 -0.944621 13 H s 305 0.791441 14 H s
236 -0.446879 10 C pz 139 -0.408079 6 C pz
13 0.382605 1 C pz 201 0.381913 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085202D-01
MO Center= 7.0D-02, -4.2D-01, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.847573 8 N s 73 7.001735 3 C px
101 -7.021795 4 N s 43 5.526625 2 C s
14 -5.235615 1 C s 140 -5.232328 6 C s
237 -4.984073 10 C s 120 -4.130628 5 H s
45 4.084703 2 C py 217 3.174176 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127231D-01
MO Center= 7.8D-02, -5.2D-01, -5.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.826255 14 H s 295 -2.749317 13 H s
240 2.677135 10 C pz 143 -1.674541 6 C pz
17 1.662173 1 C pz 46 -1.542146 2 C pz
75 0.900672 3 C pz 269 -0.450919 11 O pz
14 -0.372621 1 C s 238 0.304402 10 C px
Vector 52 Occ=0.000000D+00 E= 1.141605D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.088903 1 C s 43 -9.403103 2 C s
238 -6.316083 10 C px 285 -4.025282 12 H s
237 3.909398 10 C s 217 3.752696 9 H s
198 3.675358 8 N s 45 3.523008 2 C py
295 -2.593846 13 H s 305 -2.549134 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198551D-01
MO Center= 2.8D-01, 3.4D-01, 7.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.191508 1 C s 140 -7.483887 6 C s
73 6.148665 3 C px 237 4.646569 10 C s
141 4.303206 6 C px 142 -4.249200 6 C py
74 3.415835 3 C py 72 2.847779 3 C s
315 -2.682037 15 H s 266 -2.171948 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223334D-01
MO Center= -1.1D+00, 5.8D-01, 7.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.581880 1 C pz 295 -4.282552 13 H s
305 4.145443 14 H s 46 -1.455185 2 C pz
43 -1.235435 2 C s 143 1.158311 6 C pz
75 -0.923270 3 C pz 294 -0.844933 13 H s
304 0.830961 14 H s 14 0.560004 1 C s
Vector 55 Occ=0.000000D+00 E= 1.266732D-01
MO Center= -3.3D-01, -4.0D-01, 3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.526544 2 C s 14 -13.809496 1 C s
238 9.520869 10 C px 45 -9.230656 2 C py
44 -7.662341 2 C px 142 5.395946 6 C py
72 4.625160 3 C s 15 -4.335903 1 C px
285 -3.823122 12 H s 237 -3.250221 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334968D-01
MO Center= 1.5D-01, -2.0D-01, -1.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.390820 1 C s 140 -7.634945 6 C s
315 4.418600 15 H s 141 4.348012 6 C px
73 4.317602 3 C px 237 4.110434 10 C s
120 -3.542561 5 H s 238 3.378616 10 C px
16 -3.212466 1 C py 305 -2.988280 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417684D-01
MO Center= 8.7D-02, 8.7D-01, 5.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.847751 2 C s 14 -11.078578 1 C s
315 -8.829500 15 H s 72 8.673625 3 C s
74 5.494921 3 C py 103 -5.348529 4 N py
217 -4.147071 9 H s 68 -3.923872 3 C s
142 -3.652910 6 C py 285 3.469164 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442244D-01
MO Center= -9.9D-01, -4.6D-02, 7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.749282 2 C pz 240 -3.564531 10 C pz
75 -3.224002 3 C pz 17 -2.491338 1 C pz
143 0.722772 6 C pz 44 0.656035 2 C px
42 -0.449078 2 C pz 295 0.379454 13 H s
305 -0.354897 14 H s 43 -0.336166 2 C s
Vector 59 Occ=0.000000D+00 E= 1.532903D-01
MO Center= -1.4D+00, 4.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.452754 2 C s 14 11.741101 1 C s
140 7.787459 6 C s 285 -6.694215 12 H s
16 4.802562 1 C py 73 4.632583 3 C px
72 -4.434703 3 C s 315 3.907700 15 H s
101 -3.092608 4 N s 237 2.867206 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616358D-01
MO Center= -9.2D-01, 7.9D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.970247 2 C s 285 -6.977116 12 H s
315 6.568964 15 H s 74 -6.432737 3 C py
14 -5.745457 1 C s 140 -5.481842 6 C s
15 -4.895984 1 C px 142 -4.106648 6 C py
101 3.850853 4 N s 102 3.587327 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728550D-01
MO Center= -6.7D-01, -2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.873210 2 C s 14 -21.236465 1 C s
44 -11.429887 2 C px 237 -10.379777 10 C s
239 -6.741648 10 C py 15 -5.848634 1 C px
140 5.602876 6 C s 72 5.476290 3 C s
142 -5.425294 6 C py 74 -4.109011 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738511D-01
MO Center= -1.5D+00, 1.2D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.355364 14 H s 295 5.044457 13 H s
43 4.549480 2 C s 17 -4.107196 1 C pz
14 -3.792844 1 C s 44 -2.207254 2 C px
104 -2.023513 4 N pz 46 1.973306 2 C pz
237 -1.938909 10 C s 240 -1.865816 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810327D-01
MO Center= -5.0D-01, -1.3D-01, 1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.333971 1 C s 43 -11.351839 2 C s
238 8.745415 10 C px 45 7.232508 2 C py
198 -6.975667 8 N s 15 6.291096 1 C px
16 -5.877215 1 C py 237 5.208731 10 C s
285 5.118378 12 H s 142 -3.682111 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963692D-01
MO Center= -5.0D-01, 4.1D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.847713 2 C s 14 39.303768 1 C s
44 21.728655 2 C px 237 20.303729 10 C s
15 8.786910 1 C px 45 7.180099 2 C py
238 -6.731635 10 C px 72 -6.570049 3 C s
239 6.437948 10 C py 101 -5.186468 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980126D-01
MO Center= 4.7D-01, 4.5D-01, -2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.439378 4 N s 140 -7.535029 6 C s
198 6.903077 8 N s 14 -5.124824 1 C s
136 -5.149763 6 C s 73 -4.714480 3 C px
74 4.541187 3 C py 315 -4.209379 15 H s
43 3.916570 2 C s 39 3.168051 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999264D-01
MO Center= -1.2D+00, 9.1D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.978879 1 C s 43 -4.980298 2 C s
44 2.661806 2 C px 237 2.603799 10 C s
294 -2.303310 13 H s 304 2.202705 14 H s
75 -2.034193 3 C pz 240 1.790963 10 C pz
104 1.645936 4 N pz 201 -1.572862 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055887D-01
MO Center= -1.4D+00, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.270713 1 C s 43 -67.225414 2 C s
237 31.628656 10 C s 44 29.023070 2 C px
15 14.756436 1 C px 72 -14.203224 3 C s
45 13.245377 2 C py 140 -11.519674 6 C s
239 5.279997 10 C py 199 5.136300 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117914D-01
MO Center= -1.3D-02, 2.6D-01, 2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.917669 6 C s 14 14.979455 1 C s
238 11.398106 10 C px 73 9.851878 3 C px
237 7.311801 10 C s 72 6.661396 3 C s
15 6.146921 1 C px 198 -6.078612 8 N s
74 5.910118 3 C py 102 5.645612 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127037D-01
MO Center= 8.6D-01, -1.2D-01, -7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.055321 8 N pz 46 2.621752 2 C pz
104 2.396467 4 N pz 14 -2.374632 1 C s
240 -2.363001 10 C pz 143 -2.048699 6 C pz
75 -1.828962 3 C pz 295 1.585893 13 H s
140 1.544503 6 C s 305 -1.368640 14 H s
Vector 70 Occ=0.000000D+00 E= 2.345068D-01
MO Center= 3.2D-02, 7.7D-01, 7.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.802679 1 C s 43 -20.361253 2 C s
140 -17.189051 6 C s 73 8.505102 3 C px
44 6.745040 2 C px 45 6.746261 2 C py
15 6.608843 1 C px 72 -6.218328 3 C s
198 6.115275 8 N s 315 5.939027 15 H s
Vector 71 Occ=0.000000D+00 E= 2.410073D-01
MO Center= 1.0D-01, 1.0D-01, 8.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.051393 4 N s 74 5.883358 3 C py
315 -5.306399 15 H s 14 -4.894959 1 C s
73 -4.832776 3 C px 136 -3.993957 6 C s
45 -3.569463 2 C py 238 -2.409746 10 C px
198 2.173082 8 N s 233 -1.822846 10 C s
Vector 72 Occ=0.000000D+00 E= 2.438046D-01
MO Center= -4.9D-01, -1.3D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.644006 1 C s 43 -21.505499 2 C s
73 8.450507 3 C px 44 7.711871 2 C px
45 7.646628 2 C py 237 7.307826 10 C s
140 -6.545565 6 C s 200 -6.433730 8 N py
15 6.355259 1 C px 238 -5.962083 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610012D-01
MO Center= -8.3D-02, 3.7D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.962213 2 C s 14 -12.532626 1 C s
140 -8.727436 6 C s 238 6.772282 10 C px
198 -5.856173 8 N s 237 -5.679674 10 C s
74 -5.402116 3 C py 44 -4.593886 2 C px
285 4.285861 12 H s 72 3.838722 3 C s
Vector 74 Occ=0.000000D+00 E= 2.631074D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.261916 2 C pz 240 -1.998749 10 C pz
172 1.898146 7 O pz 143 -1.842749 6 C pz
17 -1.541509 1 C pz 295 1.271527 13 H s
269 1.242973 11 O pz 305 -1.225986 14 H s
201 1.059099 8 N pz 168 -0.497860 7 O pz
Vector 75 Occ=0.000000D+00 E= 2.714866D-01
MO Center= 6.9D-01, -2.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.688097 2 C s 14 -15.167958 1 C s
44 -12.209760 2 C px 198 9.800477 8 N s
237 -9.461946 10 C s 238 6.944964 10 C px
45 -6.454697 2 C py 101 -6.302553 4 N s
140 -5.594516 6 C s 73 5.088165 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865795D-01
MO Center= 8.6D-01, 7.0D-01, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.235799 4 N s 198 -10.029552 8 N s
238 6.921102 10 C px 74 -6.192658 3 C py
72 -6.066733 3 C s 73 -5.360667 3 C px
315 5.208532 15 H s 43 -4.445985 2 C s
102 -3.623695 4 N px 103 3.640287 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982367D-01
MO Center= 5.0D-01, 8.5D-01, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.001747 8 N s 74 -13.323824 3 C py
315 11.144954 15 H s 14 -9.614413 1 C s
103 8.756905 4 N py 237 -7.849558 10 C s
238 -6.018686 10 C px 45 4.832089 2 C py
119 -4.519862 5 H s 142 4.342973 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031895D-01
MO Center= -4.6D-01, -8.1D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.266809 1 C s 238 8.955750 10 C px
198 -6.680073 8 N s 74 5.805900 3 C py
216 5.337098 9 H s 200 4.860902 8 N py
237 4.692101 10 C s 15 4.632504 1 C px
239 4.495728 10 C py 199 -4.428295 8 N px
Vector 79 Occ=0.000000D+00 E= 3.043482D-01
MO Center= -2.1D-01, -1.3D+00, 5.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.005287 3 C px 140 -9.928023 6 C s
14 9.556669 1 C s 101 -8.420463 4 N s
45 7.975542 2 C py 233 -6.070342 10 C s
239 -6.063729 10 C py 136 -5.753392 6 C s
200 5.528528 8 N py 141 5.332175 6 C px
Vector 80 Occ=0.000000D+00 E= 3.179025D-01
MO Center= 1.3D-01, -9.7D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.241110 2 C px 240 -4.411957 10 C pz
43 -3.958268 2 C s 101 -3.843834 4 N s
140 -3.317435 6 C s 14 2.984463 1 C s
46 2.855014 2 C pz 10 -2.833057 1 C s
103 -2.481274 4 N py 15 2.289541 1 C px
Vector 81 Occ=0.000000D+00 E= 3.185848D-01
MO Center= -2.3D-01, 3.2D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.400144 2 C px 43 -8.735731 2 C s
101 -7.018470 4 N s 140 -5.941839 6 C s
14 5.795280 1 C s 10 -5.435114 1 C s
103 -5.140920 4 N py 119 4.751956 5 H s
15 4.381824 1 C px 237 3.932642 10 C s
Vector 82 Occ=0.000000D+00 E= 3.284306D-01
MO Center= 1.4D-01, 1.4D-01, 8.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.313012 1 C s 43 -16.726100 2 C s
237 9.294072 10 C s 142 7.857064 6 C py
199 6.494914 8 N px 72 -5.528126 3 C s
102 -5.240461 4 N px 39 -4.342758 2 C s
10 3.871343 1 C s 103 -3.844994 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412452D-01
MO Center= 1.2D+00, -8.9D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.535408 1 C s 140 -25.912038 6 C s
43 -22.485026 2 C s 44 19.546853 2 C px
237 18.443361 10 C s 141 11.133171 6 C px
15 6.633966 1 C px 45 5.561445 2 C py
39 -4.452518 2 C s 238 4.244749 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575455D-01
MO Center= 3.3D-01, -1.0D-01, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.911032 2 C s 14 -15.171241 1 C s
238 12.180052 10 C px 72 7.970503 3 C s
140 -6.660809 6 C s 102 5.813591 4 N px
44 -5.746346 2 C px 200 5.442605 8 N py
169 -5.328522 7 O s 74 5.201138 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645539D-01
MO Center= -5.0D-01, -4.6D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.918717 11 O s 74 7.749731 3 C py
200 -7.136805 8 N py 14 6.760653 1 C s
198 5.646709 8 N s 103 -5.539059 4 N py
45 -5.492903 2 C py 216 -5.359061 9 H s
237 4.991193 10 C s 142 4.920941 6 C py
Vector 86 Occ=0.000000D+00 E= 3.702147D-01
MO Center= 1.5D-01, -3.0D-01, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.398954 2 C s 14 -14.916759 1 C s
103 -9.733793 4 N py 44 -9.382478 2 C px
200 -8.322994 8 N py 237 -7.874120 10 C s
45 -6.544275 2 C py 238 6.204981 10 C px
72 5.742766 3 C s 198 -5.353357 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959521D-01
MO Center= 2.5D-01, -2.3D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.181762 2 C s 74 -6.940644 3 C py
169 -5.994019 7 O s 73 5.659558 3 C px
315 5.551361 15 H s 44 -5.374977 2 C px
239 -5.055356 10 C py 266 -4.620396 11 O s
198 3.862195 8 N s 39 -3.714891 2 C s
Vector 88 Occ=0.000000D+00 E= 4.207079D-01
MO Center= 3.0D-01, -4.4D-01, -9.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.593419 2 C s 14 37.154419 1 C s
44 17.657525 2 C px 237 16.731793 10 C s
169 10.667138 7 O s 72 -9.673067 3 C s
15 8.130735 1 C px 140 -7.872670 6 C s
45 6.729122 2 C py 266 -5.934987 11 O s
Vector 89 Occ=0.000000D+00 E= 4.237409D-01
MO Center= -2.0D+00, 5.1D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.192637 1 C pz 43 -2.319215 2 C s
305 2.085925 14 H s 295 -2.005641 13 H s
14 1.913282 1 C s 304 1.916944 14 H s
294 -1.872929 13 H s 46 -1.271849 2 C pz
293 1.013162 13 H s 303 -0.967678 14 H s
Vector 90 Occ=0.000000D+00 E= 4.478765D-01
MO Center= -7.2D-01, 4.4D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.083265 2 C s 14 -9.453264 1 C s
233 8.840471 10 C s 68 -8.749678 3 C s
72 6.620860 3 C s 101 6.451176 4 N s
198 -5.594073 8 N s 39 5.373155 2 C s
44 -5.258522 2 C px 103 -4.837158 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539592D-01
MO Center= -1.1D+00, -2.0D-01, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.321501 1 C s 43 -47.261277 2 C s
237 23.369005 10 C s 44 20.378970 2 C px
140 -11.924924 6 C s 15 11.349797 1 C px
45 10.828415 2 C py 39 9.416925 2 C s
72 -7.863606 3 C s 68 -7.179896 3 C s
Vector 92 Occ=0.000000D+00 E= 4.618896D-01
MO Center= 6.3D-01, 2.3D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.383339 3 C s 199 7.654675 8 N px
233 7.240532 10 C s 10 -5.536940 1 C s
102 4.420529 4 N px 73 4.238837 3 C px
119 -3.954445 5 H s 266 3.925427 11 O s
40 -3.753068 2 C px 216 -3.563018 9 H s
Vector 93 Occ=0.000000D+00 E= 4.710537D-01
MO Center= -1.1D+00, 4.3D-01, 6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.944711 1 C pz 295 -1.437885 13 H s
305 1.331099 14 H s 43 1.016841 2 C s
294 -0.956668 13 H s 304 0.932707 14 H s
14 -0.882446 1 C s 75 -0.796409 3 C pz
13 -0.683349 1 C pz 293 0.594519 13 H s
Vector 94 Occ=0.000000D+00 E= 4.877818D-01
MO Center= -2.0D+00, 9.1D-03, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.943423 1 C s 43 -12.306200 2 C s
136 -6.785974 6 C s 238 -6.781251 10 C px
266 -5.785100 11 O s 237 5.216225 10 C s
233 4.938153 10 C s 16 4.651759 1 C py
44 4.454432 2 C px 285 -4.375392 12 H s
Vector 95 Occ=0.000000D+00 E= 5.080360D-01
MO Center= -6.5D-01, 2.6D-01, 7.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.837579 2 C s 39 6.262950 2 C s
102 3.931119 4 N px 140 -3.934852 6 C s
238 3.901138 10 C px 73 3.754902 3 C px
69 3.579343 3 C px 44 -3.243777 2 C px
101 -3.205675 4 N s 41 2.999034 2 C py
Vector 96 Occ=0.000000D+00 E= 5.182691D-01
MO Center= -1.8D+00, 7.8D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.332341 2 C pz 17 -2.375236 1 C pz
13 2.310731 1 C pz 295 2.084059 13 H s
305 -2.092846 14 H s 240 -1.665638 10 C pz
304 1.578860 14 H s 294 -1.406199 13 H s
75 -0.875201 3 C pz 42 -0.862748 2 C pz
Vector 97 Occ=0.000000D+00 E= 5.237995D-01
MO Center= -9.5D-01, 1.2D+00, 4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.770886 3 C pz 304 1.421879 14 H s
294 -1.328401 13 H s 75 -1.131239 3 C pz
13 0.865432 1 C pz 43 0.853694 2 C s
14 -0.766898 1 C s 67 -0.740722 3 C pz
143 0.741127 6 C pz 17 0.606034 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.301204D-01
MO Center= -4.6D-01, 1.1D-01, 1.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.052589 2 C s 14 -18.604300 1 C s
44 -11.695492 2 C px 136 -10.037270 6 C s
237 -9.011964 10 C s 45 -6.755190 2 C py
200 6.562714 8 N py 140 -6.522119 6 C s
101 6.475833 4 N s 198 6.454817 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362176D-01
MO Center= -5.4D-01, 8.8D-01, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.419081 10 C s 73 -9.084109 3 C px
101 8.559534 4 N s 140 7.857385 6 C s
68 -7.478559 3 C s 198 -7.311014 8 N s
136 6.209693 6 C s 314 -4.915651 15 H s
45 -4.722007 2 C py 103 4.655116 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573892D-01
MO Center= -2.2D+00, 7.9D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.449713 2 C s 10 -19.181309 1 C s
14 -19.041343 1 C s 237 -10.098052 10 C s
44 -8.181018 2 C px 101 -6.129404 4 N s
72 6.066054 3 C s 6 5.979629 1 C s
68 5.055127 3 C s 239 -4.847325 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659878D-01
MO Center= -2.2D-01, -1.2D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.027169 2 C s 14 -11.685337 1 C s
101 -10.010080 4 N s 44 -9.434551 2 C px
198 -8.677736 8 N s 238 7.808792 10 C px
68 6.328079 3 C s 72 6.267200 3 C s
233 5.870085 10 C s 200 5.596119 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734634D-01
MO Center= -7.8D-01, -3.8D-01, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.084821 1 C pz 295 2.032021 13 H s
305 -1.937698 14 H s 304 1.439190 14 H s
236 1.370201 10 C pz 294 -1.223435 13 H s
46 -1.133980 2 C pz 139 -1.070234 6 C pz
17 -0.795548 1 C pz 28 -0.739090 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.839245D-01
MO Center= -4.8D-01, -6.4D-02, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.456008 1 C pz 46 -1.618623 2 C pz
139 1.578531 6 C pz 304 1.468793 14 H s
294 -1.450202 13 H s 305 -1.306630 14 H s
295 1.270929 13 H s 75 0.936652 3 C pz
240 0.932951 10 C pz 303 0.872357 14 H s
Vector 104 Occ=0.000000D+00 E= 5.917047D-01
MO Center= -1.3D+00, -1.3D-01, 9.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.225661 10 C s 198 -8.029531 8 N s
39 -6.939320 2 C s 12 3.346552 1 C py
136 3.266510 6 C s 238 2.936510 10 C px
229 -2.839746 10 C s 194 -2.662456 8 N s
140 2.265568 6 C s 284 -2.121632 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002389D-01
MO Center= -7.8D-01, 1.7D+00, 7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.078100 3 C s 74 10.629594 3 C py
101 -8.366783 4 N s 14 7.701409 1 C s
237 7.739477 10 C s 140 7.236538 6 C s
43 -7.191668 2 C s 314 -6.904761 15 H s
315 -6.395389 15 H s 136 5.465646 6 C s
Vector 106 Occ=0.000000D+00 E= 6.114317D-01
MO Center= 1.9D-01, 2.1D-01, 4.5D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.492161 10 C pz 139 1.209683 6 C pz
42 -0.790293 2 C pz 43 -0.723884 2 C s
14 0.689963 1 C s 154 0.657868 6 C dyz
104 -0.634913 4 N pz 201 -0.550032 8 N pz
84 -0.515726 3 C dxz 136 0.507090 6 C s
Vector 107 Occ=0.000000D+00 E= 6.141414D-01
MO Center= -4.9D-01, 1.1D-01, 3.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.766215 6 C s 14 15.498022 1 C s
43 -15.485502 2 C s 39 -9.673559 2 C s
198 -8.201459 8 N s 237 7.884198 10 C s
10 7.233718 1 C s 45 6.294501 2 C py
101 -5.778312 4 N s 44 5.334754 2 C px
Vector 108 Occ=0.000000D+00 E= 6.237083D-01
MO Center= -8.1D-01, 3.3D-01, 4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.056031 2 C pz 42 -1.861908 2 C pz
236 1.197072 10 C pz 17 -0.915881 1 C pz
240 -0.809545 10 C pz 13 0.796989 1 C pz
75 -0.791646 3 C pz 249 -0.603658 10 C dxz
154 -0.583781 6 C dyz 38 0.531669 2 C pz
Vector 109 Occ=0.000000D+00 E= 6.323625D-01
MO Center= 8.3D-01, 4.8D-01, -3.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.616750 2 C s 14 -13.955758 1 C s
199 -8.461869 8 N px 136 -8.397943 6 C s
102 7.730670 4 N px 237 -7.366419 10 C s
142 -7.237389 6 C py 44 -7.153347 2 C px
72 6.939982 3 C s 198 -5.871385 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414534D-01
MO Center= 7.4D-01, 2.6D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.441894 6 C s 39 9.946731 2 C s
10 -9.840871 1 C s 14 -8.264232 1 C s
140 7.699243 6 C s 169 -5.753585 7 O s
132 -5.619270 6 C s 238 -4.101567 10 C px
200 -3.546436 8 N py 304 3.401985 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568742D-01
MO Center= 1.6D-01, 1.2D-01, -8.7D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.207730 10 C s 43 12.684891 2 C s
68 8.997911 3 C s 101 -7.954167 4 N s
238 7.041632 10 C px 72 4.993528 3 C s
198 -4.512467 8 N s 229 -4.408806 10 C s
44 -4.384341 2 C px 199 4.152038 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692989D-01
MO Center= -6.0D-01, -2.7D-01, 5.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.429859 2 C s 10 9.342053 1 C s
266 -6.389628 11 O s 233 5.875214 10 C s
74 5.818873 3 C py 40 4.735282 2 C px
45 -4.012588 2 C py 68 3.942189 3 C s
234 -3.772243 10 C px 314 -3.636521 15 H s
Vector 113 Occ=0.000000D+00 E= 6.843152D-01
MO Center= -5.2D-01, -1.2D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.547667 10 C s 39 11.038311 2 C s
14 -7.016447 1 C s 200 6.680922 8 N py
44 6.601211 2 C px 103 6.251470 4 N py
119 -5.705905 5 H s 140 -5.105371 6 C s
40 4.890751 2 C px 216 4.880271 9 H s
Vector 114 Occ=0.000000D+00 E= 6.913101D-01
MO Center= 4.2D-01, 9.1D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.541240 2 C pz 13 -1.324132 1 C pz
104 -1.058931 4 N pz 75 0.908276 3 C pz
304 -0.890162 14 H s 39 -0.872108 2 C s
233 0.865794 10 C s 126 0.754487 5 H pz
46 -0.714129 2 C pz 103 -0.564256 4 N py
Vector 115 Occ=0.000000D+00 E= 6.962853D-01
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.394158 8 N py 216 7.868242 9 H s
68 7.337767 3 C s 238 6.720090 10 C px
103 6.620942 4 N py 119 -6.200620 5 H s
10 -5.656833 1 C s 101 5.600433 4 N s
44 -5.552513 2 C px 198 -5.205058 8 N s
Vector 116 Occ=0.000000D+00 E= 7.109193D-01
MO Center= 3.1D-01, -6.0D-01, -6.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.152038 8 N s 46 -1.828397 2 C pz
201 -1.713322 8 N pz 240 1.547241 10 C pz
68 -1.200277 3 C s 39 1.189906 2 C s
140 -1.153166 6 C s 139 1.033301 6 C pz
41 1.015074 2 C py 17 0.962352 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.122140D-01
MO Center= 3.4D-01, -1.2D-01, 5.9D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.604044 8 N s 39 7.768983 2 C s
140 -6.396685 6 C s 68 -5.498987 3 C s
41 5.342777 2 C py 101 -5.368738 4 N s
97 -4.680845 4 N s 70 4.605864 3 C py
10 -3.941478 1 C s 138 3.791549 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351369D-01
MO Center= 7.6D-01, 2.7D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.729504 1 C s 43 -18.356030 2 C s
140 -13.645277 6 C s 237 12.866180 10 C s
44 11.248084 2 C px 198 -6.654135 8 N s
101 6.360109 4 N s 233 6.342997 10 C s
15 5.370399 1 C px 68 5.367508 3 C s
Vector 119 Occ=0.000000D+00 E= 7.512154D-01
MO Center= 8.7D-02, -6.5D-02, -7.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.079104 2 C s 68 -12.739664 3 C s
43 12.251050 2 C s 198 -7.510128 8 N s
40 7.398170 2 C px 103 -7.382723 4 N py
97 6.864792 4 N s 235 -6.715213 10 C py
72 5.875553 3 C s 74 5.753938 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710417D-01
MO Center= 3.9D-01, 8.6D-03, -2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.224887 2 C pz 201 1.144938 8 N pz
240 -1.076944 10 C pz 17 -1.067287 1 C pz
154 0.971386 6 C dyz 236 -0.802359 10 C pz
295 0.788381 13 H s 305 -0.791140 14 H s
251 0.671601 10 C dyz 71 -0.655859 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.778206D-01
MO Center= 3.4D-01, 1.2D+00, -1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.096468 4 N pz 100 -1.155454 4 N pz
42 1.102052 2 C pz 75 -1.062821 3 C pz
71 -1.026509 3 C pz 143 -0.898392 6 C pz
236 -0.756621 10 C pz 13 -0.740630 1 C pz
201 0.731066 8 N pz 96 0.679831 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918509D-01
MO Center= 4.6D-01, 6.4D-01, -2.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.422764 8 N s 101 14.274243 4 N s
68 -9.876239 3 C s 103 -8.778892 4 N py
97 -8.131061 4 N s 233 5.927337 10 C s
45 -5.849669 2 C py 199 5.407832 8 N px
119 5.353055 5 H s 70 5.233069 3 C py
Vector 123 Occ=0.000000D+00 E= 8.106752D-01
MO Center= 1.3D-01, -3.2D-01, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.330996 1 C s 43 -4.567135 2 C s
10 -2.766032 1 C s 39 2.588032 2 C s
44 2.347624 2 C px 101 -2.277437 4 N s
237 2.239111 10 C s 97 1.819047 4 N s
233 -1.752468 10 C s 40 -1.594729 2 C px
Vector 124 Occ=0.000000D+00 E= 8.121017D-01
MO Center= -2.0D-01, 4.7D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.095856 1 C s 43 -16.051966 2 C s
39 9.623485 2 C s 10 -9.476790 1 C s
44 8.266791 2 C px 237 8.128883 10 C s
101 -7.672144 4 N s 97 6.194367 4 N s
233 -5.998192 10 C s 136 -5.526183 6 C s
Vector 125 Occ=0.000000D+00 E= 8.337288D-01
MO Center= -1.6D+00, 2.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.780196 2 C pz 249 0.745099 10 C dxz
84 0.739584 3 C dxz 233 -0.739512 10 C s
86 0.613260 3 C dyz 152 0.565138 6 C dxz
310 -0.521619 14 H py 101 -0.512423 4 N s
300 0.501240 13 H py 291 -0.496826 12 H pz
Vector 126 Occ=0.000000D+00 E= 8.407444D-01
MO Center= -2.3D-01, 1.2D-01, 1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.333040 2 C s 233 -10.787124 10 C s
140 -6.275753 6 C s 14 6.230144 1 C s
10 -4.887270 1 C s 97 4.631023 4 N s
73 4.285462 3 C px 41 -3.865027 2 C py
169 -3.826317 7 O s 200 3.811690 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584594D-01
MO Center= -2.8D-01, 6.0D-01, 2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.875508 1 C s 69 -6.946229 3 C px
39 -6.542207 2 C s 138 5.985768 6 C py
234 5.544947 10 C px 198 5.484676 8 N s
41 -5.014135 2 C py 98 -4.538306 4 N px
40 4.180404 2 C px 43 4.074593 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931792D-01
MO Center= -6.9D-01, 2.5D-01, 2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.915521 6 C dxz 100 0.881298 4 N pz
194 -0.750741 8 N s 10 0.646219 1 C s
249 -0.645474 10 C dxz 104 -0.636222 4 N pz
84 -0.611804 3 C dxz 291 -0.533702 12 H pz
14 -0.519567 1 C s 143 0.391912 6 C pz
Vector 129 Occ=0.000000D+00 E= 9.024409D-01
MO Center= 1.1D-01, -1.1D-01, 4.3D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.873438 8 N s 10 8.528872 1 C s
97 7.835669 4 N s 266 6.022522 11 O s
262 5.607802 11 O s 235 5.558650 10 C py
233 -4.973555 10 C s 39 -4.566866 2 C s
138 -4.440666 6 C py 234 4.221975 10 C px
Vector 130 Occ=0.000000D+00 E= 9.175123D-01
MO Center= -4.0D-01, -9.4D-02, 2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.314760 8 N s 14 5.962232 1 C s
138 4.503090 6 C py 43 -4.204792 2 C s
237 4.031393 10 C s 97 -3.671987 4 N s
233 -3.631854 10 C s 40 3.507084 2 C px
234 -3.459788 10 C px 199 3.102861 8 N px
Vector 131 Occ=0.000000D+00 E= 9.471093D-01
MO Center= 8.7D-02, -2.7D-01, -8.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.257607 1 C s 43 -12.960552 2 C s
194 12.335707 8 N s 39 -9.789873 2 C s
234 -8.784618 10 C px 136 -7.669245 6 C s
137 7.513491 6 C px 140 -6.907446 6 C s
44 6.872442 2 C px 10 6.685000 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674305D-01
MO Center= -1.2D+00, 5.2D-01, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.929044 2 C pz 71 -1.516895 3 C pz
86 1.303827 3 C dyz 100 1.096266 4 N pz
236 -0.823922 10 C pz 13 -0.810027 1 C pz
197 0.580661 8 N pz 303 -0.573078 14 H s
293 0.568909 13 H s 17 0.537609 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926400D-01
MO Center= -8.5D-02, 2.4D-01, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.001824 8 N pz 71 1.316979 3 C pz
154 1.308811 6 C dyz 100 -1.100588 4 N pz
13 0.931053 1 C pz 28 -0.900005 1 C dyz
249 -0.897156 10 C dxz 321 -0.798528 15 H pz
68 0.766417 3 C s 303 0.744683 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990502D-01
MO Center= -5.9D-01, 7.0D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.917026 3 C s 97 -10.879876 4 N s
40 -9.390876 2 C px 39 -6.598870 2 C s
234 5.672852 10 C px 41 -5.226219 2 C py
43 5.038124 2 C s 70 -4.947631 3 C py
14 -4.178299 1 C s 169 -4.035304 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019209D+00
MO Center= -6.4D-01, 4.0D-01, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.322365 10 C s 10 -8.189057 1 C s
97 -6.870943 4 N s 40 -6.687072 2 C px
136 6.568887 6 C s 69 6.344204 3 C px
41 6.228011 2 C py 68 5.711827 3 C s
235 4.307556 10 C py 102 3.340164 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047015D+00
MO Center= -7.6D-01, 8.1D-02, 6.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.696322 2 C px 10 3.480451 1 C s
233 -3.073186 10 C s 194 2.435486 8 N s
68 -2.341888 3 C s 235 -2.004935 10 C py
39 1.682470 2 C s 251 1.594494 10 C dyz
70 1.544738 3 C py 42 -1.517009 2 C pz
Vector 137 Occ=0.000000D+00 E= 1.048716D+00
MO Center= -1.1D+00, -1.0D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.517535 2 C px 10 8.888600 1 C s
233 -7.692809 10 C s 194 6.252857 8 N s
68 -5.708425 3 C s 235 -4.804277 10 C py
39 4.013549 2 C s 70 4.026031 3 C py
43 -3.567376 2 C s 169 3.412271 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066575D+00
MO Center= 2.7D-01, -2.2D-01, -1.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.772584 1 C pz 100 -1.448845 4 N pz
42 -1.200136 2 C pz 197 -1.103932 8 N pz
168 1.015629 7 O pz 265 0.972916 11 O pz
71 0.858588 3 C pz 172 -0.844218 7 O pz
139 0.837605 6 C pz 152 -0.824582 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094608D+00
MO Center= 4.0D-01, 3.7D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.533644 3 C s 40 -6.472454 2 C px
266 6.036810 11 O s 10 -5.774048 1 C s
70 -5.646778 3 C py 39 -5.490171 2 C s
169 -5.226553 7 O s 238 5.085803 10 C px
140 -4.864670 6 C s 235 4.855897 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105588D+00
MO Center= 3.6D-01, -6.1D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.287262 6 C s 39 -5.957104 2 C s
235 4.207054 10 C py 266 3.419379 11 O s
169 -3.004219 7 O s 141 2.627144 6 C px
196 -2.368863 8 N py 140 -2.332843 6 C s
239 2.225792 10 C py 41 2.176128 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109933D+00
MO Center= -8.6D-01, 1.5D-01, 3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.290854 1 C pz 293 -1.509318 13 H s
303 1.494856 14 H s 100 1.403584 4 N pz
28 -1.329723 1 C dyz 17 -1.068794 1 C pz
265 0.902315 11 O pz 240 0.870980 10 C pz
152 0.843949 6 C dxz 86 -0.804263 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116938D+00
MO Center= 6.3D-01, 2.5D-01, -4.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.526333 10 C s 39 -8.089630 2 C s
235 4.393620 10 C py 40 -4.231130 2 C px
41 4.004566 2 C py 43 -3.744442 2 C s
262 -3.307865 11 O s 10 -3.237767 1 C s
165 2.820051 7 O s 198 -2.651559 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123540D+00
MO Center= -2.1D-02, 6.3D-01, 8.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.167181 1 C pz 168 -1.097902 7 O pz
84 1.058305 3 C dxz 100 -1.034747 4 N pz
26 1.014160 1 C dxz 86 -0.930105 3 C dyz
42 -0.846570 2 C pz 46 0.788446 2 C pz
304 0.778983 14 H s 294 -0.747441 13 H s
Vector 144 Occ=0.000000D+00 E= 1.135470D+00
MO Center= -5.1D-02, -2.1D-01, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.493352 3 C s 43 6.409622 2 C s
41 -5.850690 2 C py 233 -5.733956 10 C s
39 -5.241226 2 C s 235 -5.205732 10 C py
70 -4.769899 3 C py 136 4.425333 6 C s
14 -4.115530 1 C s 99 4.017229 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140554D+00
MO Center= -1.9D-01, -1.0D+00, 7.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.345861 10 C s 136 9.210383 6 C s
194 -8.387144 8 N s 97 -8.103724 4 N s
266 -5.194724 11 O s 39 -4.905037 2 C s
137 -4.521642 6 C px 196 -3.650699 8 N py
43 3.534576 2 C s 41 3.471804 2 C py
Vector 146 Occ=0.000000D+00 E= 1.172390D+00
MO Center= 1.1D+00, 7.7D-02, -6.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.433617 7 O pz 240 -1.337456 10 C pz
197 1.302457 8 N pz 139 -1.197298 6 C pz
46 1.165047 2 C pz 13 0.990360 1 C pz
172 -0.977723 7 O pz 100 0.956915 4 N pz
143 0.923964 6 C pz 249 -0.781742 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180140D+00
MO Center= 1.1D+00, 4.3D-02, -9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.203152 2 C s 43 5.457949 2 C s
41 5.093791 2 C py 233 -4.401105 10 C s
194 4.330331 8 N s 69 4.229693 3 C px
73 3.662780 3 C px 169 -3.613273 7 O s
142 -3.453722 6 C py 102 3.344173 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189937D+00
MO Center= -6.4D-01, 2.9D-01, 9.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.005321 1 C s 43 -19.331230 2 C s
136 -9.658014 6 C s 237 8.843403 10 C s
39 8.732402 2 C s 44 8.097782 2 C px
10 7.710298 1 C s 97 7.510484 4 N s
165 6.948464 7 O s 233 -6.694858 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190495D+00
MO Center= -1.0D+00, -1.1D+00, 3.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.397563 1 C s 43 -4.362741 2 C s
13 2.472451 1 C pz 237 2.021228 10 C s
136 -1.922984 6 C s 44 1.909838 2 C px
97 1.777701 4 N s 39 1.681845 2 C s
233 -1.647863 10 C s 10 1.636441 1 C s
Vector 150 Occ=0.000000D+00 E= 1.216353D+00
MO Center= -1.8D-01, 3.2D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.448924 2 C s 14 20.834049 1 C s
136 11.231015 6 C s 237 10.422923 10 C s
44 9.468932 2 C px 97 -8.303453 4 N s
194 -7.231152 8 N s 233 6.876382 10 C s
10 5.858631 1 C s 41 5.344714 2 C py
Vector 151 Occ=0.000000D+00 E= 1.230016D+00
MO Center= -1.1D+00, -3.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.584756 2 C s 233 14.331655 10 C s
14 -12.568208 1 C s 10 -9.094571 1 C s
44 -7.121647 2 C px 235 6.970514 10 C py
41 6.925057 2 C py 237 -6.616335 10 C s
40 -5.461349 2 C px 238 5.042624 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234141D+00
MO Center= -9.4D-01, 1.5D-01, 1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.273614 2 C s 39 3.816517 2 C s
14 -3.499308 1 C s 233 -2.916893 10 C s
136 -2.328415 6 C s 44 -1.898560 2 C px
237 -1.816480 10 C s 57 1.612836 2 C dyz
97 1.619539 4 N s 68 -1.591905 3 C s
Vector 153 Occ=0.000000D+00 E= 1.239143D+00
MO Center= -4.0D-01, 7.7D-02, 7.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.948157 2 C s 39 19.398167 2 C s
14 -17.104672 1 C s 233 -15.688134 10 C s
136 -12.991406 6 C s 97 9.498230 4 N s
44 -8.864246 2 C px 237 -8.835105 10 C s
68 -6.890005 3 C s 70 6.622613 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256067D+00
MO Center= -7.0D-01, 2.0D-01, 4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.128083 10 C s 39 9.808152 2 C s
43 -7.161426 2 C s 68 -6.018755 3 C s
14 5.939350 1 C s 41 -5.218981 2 C py
235 -4.473287 10 C py 44 3.966971 2 C px
64 3.457094 3 C s 97 -3.335811 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276086D+00
MO Center= -6.6D-01, 7.1D-01, 6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.529249 3 C s 39 -12.499159 2 C s
70 -10.640545 3 C py 194 -10.409380 8 N s
40 -9.923330 2 C px 41 -9.594485 2 C py
101 -9.172504 4 N s 97 -9.046405 4 N s
234 6.381424 10 C px 98 6.154947 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281497D+00
MO Center= -6.4D-01, -1.3D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.997720 2 C s 43 6.648981 2 C s
136 -6.569649 6 C s 262 -6.233750 11 O s
233 6.051266 10 C s 97 -5.973791 4 N s
69 5.913225 3 C px 98 5.850583 4 N px
140 -5.748176 6 C s 238 5.675408 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303066D+00
MO Center= -1.0D+00, -5.0D-02, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.169065 1 C pz 55 1.619587 2 C dxz
57 -1.307747 2 C dyz 304 1.151477 14 H s
294 -1.061333 13 H s 210 0.815198 8 N dxz
251 -0.817633 10 C dyz 86 0.734743 3 C dyz
28 0.713105 1 C dyz 291 -0.709531 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313701D+00
MO Center= -7.2D-01, -2.2D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.882111 2 C s 136 -10.319578 6 C s
233 9.419705 10 C s 194 7.334186 8 N s
68 -5.542901 3 C s 196 5.095261 8 N py
235 -4.928088 10 C py 262 -4.503290 11 O s
43 4.060828 2 C s 70 3.787785 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340950D+00
MO Center= -5.7D-01, 3.9D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.540274 10 C s 43 10.969433 2 C s
68 -8.365532 3 C s 41 7.345106 2 C py
136 -5.897724 6 C s 165 5.439296 7 O s
14 -5.238306 1 C s 103 -4.671334 4 N py
44 -4.346854 2 C px 69 4.320499 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351936D+00
MO Center= 1.1D-01, 1.4D-01, -8.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.121345 2 C s 138 -5.501791 6 C py
69 4.875596 3 C px 41 4.723974 2 C py
99 -4.694322 4 N py 137 4.390478 6 C px
199 -4.357463 8 N px 98 4.209500 4 N px
233 -4.196882 10 C s 10 -3.838105 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373395D+00
MO Center= -2.6D-01, -4.5D-02, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.291610 1 C dyz 136 1.382902 6 C s
26 -1.236077 1 C dxz 212 -1.233446 8 N dyz
43 -1.215675 2 C s 262 1.079786 11 O s
46 -1.029312 2 C pz 235 0.965315 10 C py
17 0.950341 1 C pz 210 -0.872293 8 N dxz
Vector 162 Occ=0.000000D+00 E= 1.380027D+00
MO Center= -2.9D-01, 5.7D-01, 2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.663169 6 C s 43 -9.111233 2 C s
262 7.793517 11 O s 233 6.747644 10 C s
235 6.633518 10 C py 68 -5.040461 3 C s
14 4.898807 1 C s 165 -4.535408 7 O s
40 -4.162552 2 C px 39 3.925964 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397418D+00
MO Center= 4.2D-01, 9.7D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.272285 3 C s 233 -9.078939 10 C s
119 -6.146496 5 H s 102 5.557154 4 N px
195 -5.384596 8 N px 234 -4.110142 10 C px
199 -3.725497 8 N px 98 3.360294 4 N px
64 -3.340211 3 C s 103 3.348087 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412648D+00
MO Center= -2.9D-01, -3.4D-01, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.742729 6 C s 39 7.436204 2 C s
68 -7.468727 3 C s 43 -6.108148 2 C s
137 -5.427878 6 C px 262 -5.162713 11 O s
235 -4.864636 10 C py 216 -4.679873 9 H s
165 3.995278 7 O s 69 -3.968275 3 C px
Vector 165 Occ=0.000000D+00 E= 1.425997D+00
MO Center= -1.9D+00, -7.9D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.595161 1 C dyz 13 2.575125 1 C pz
293 -2.557746 13 H s 303 2.569533 14 H s
9 1.743690 1 C pz 304 1.744078 14 H s
294 -1.675886 13 H s 301 1.447971 13 H pz
311 1.399638 14 H pz 305 -1.049411 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446842D+00
MO Center= -5.5D-01, -5.2D-03, 4.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.245202 2 C s 216 -4.585387 9 H s
233 4.598046 10 C s 14 -4.160676 1 C s
45 -3.790898 2 C py 198 3.698329 8 N s
68 3.523416 3 C s 195 3.501673 8 N px
136 -3.406368 6 C s 39 -3.322170 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455115D+00
MO Center= -2.7D-01, 2.4D-01, 2.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.120559 2 C px 136 11.425659 6 C s
39 9.158584 2 C s 97 8.938196 4 N s
235 -7.485779 10 C py 68 -7.375630 3 C s
70 7.263624 3 C py 194 6.402005 8 N s
266 -6.127341 11 O s 233 6.025331 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468664D+00
MO Center= -7.6D-01, 6.9D-03, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.024455 3 C s 136 8.828586 6 C s
101 -8.039192 4 N s 39 -6.678440 2 C s
10 5.477278 1 C s 97 -5.309307 4 N s
233 4.864805 10 C s 41 -3.853151 2 C py
195 -3.866189 8 N px 64 -3.671722 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480743D+00
MO Center= -2.6D-01, 3.1D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.004004 2 C dyz 26 1.876740 1 C dxz
28 -1.848673 1 C dyz 84 1.665981 3 C dxz
86 1.447398 3 C dyz 55 1.390850 2 C dxz
113 1.216043 4 N dxz 212 -0.823747 8 N dyz
291 0.721755 12 H pz 14 0.668793 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486379D+00
MO Center= -7.2D-01, 8.5D-01, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.076440 1 C s 43 -7.878353 2 C s
10 7.374019 1 C s 136 -6.353785 6 C s
39 6.318815 2 C s 74 6.048470 3 C py
103 -5.757157 4 N py 68 -5.382460 3 C s
70 5.101257 3 C py 119 4.916759 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492543D+00
MO Center= -1.6D-01, 2.0D-02, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.163612 1 C dyz 293 1.992857 13 H s
303 -1.993750 14 H s 13 -1.571502 1 C pz
26 1.441437 1 C dxz 210 -1.276882 8 N dxz
57 -1.165328 2 C dyz 251 -1.087138 10 C dyz
295 -1.034555 13 H s 305 1.023497 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510987D+00
MO Center= -1.2D+00, 2.2D-01, 6.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.753906 2 C s 233 -14.099017 10 C s
68 -14.008020 3 C s 10 -12.838637 1 C s
195 -5.820695 8 N px 40 5.237711 2 C px
198 4.826954 8 N s 6 4.425449 1 C s
29 4.162923 1 C dzz 70 4.052209 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519794D+00
MO Center= 2.1D-01, 3.0D-01, 1.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.246364 1 C dxz 303 -1.522571 14 H s
293 1.473466 13 H s 212 -1.368110 8 N dyz
84 -1.321063 3 C dxz 115 1.311027 4 N dyz
13 -1.215645 1 C pz 152 -1.194952 6 C dxz
55 1.004343 2 C dxz 113 -1.003631 4 N dxz
Vector 174 Occ=0.000000D+00 E= 1.523003D+00
MO Center= 1.1D-01, -3.5D-01, -9.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.751700 2 C s 198 -11.687364 8 N s
68 -11.448872 3 C s 97 8.726320 4 N s
101 7.652385 4 N s 194 -7.205175 8 N s
40 6.402816 2 C px 138 -5.915987 6 C py
70 5.359404 3 C py 14 4.948947 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533584D+00
MO Center= 6.3D-01, 3.6D-01, -4.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.776537 6 C s 137 -12.245080 6 C px
165 11.119188 7 O s 97 -9.907558 4 N s
101 -8.514276 4 N s 194 -8.351547 8 N s
68 7.585017 3 C s 195 6.683633 8 N px
99 6.477827 4 N py 132 -5.806798 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565780D+00
MO Center= -1.7D-01, 4.1D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.419401 4 N px 41 8.215721 2 C py
233 8.094393 10 C s 69 7.883999 3 C px
235 6.045621 10 C py 138 -5.490363 6 C py
14 -4.701520 1 C s 140 4.349935 6 C s
40 -3.939241 2 C px 99 -3.851755 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591784D+00
MO Center= -1.1D+00, 6.5D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.250594 8 N s 98 -6.075915 4 N px
234 -6.014782 10 C px 41 5.448772 2 C py
140 -4.432721 6 C s 40 4.406449 2 C px
195 -4.135817 8 N px 165 -3.989734 7 O s
64 -3.824064 3 C s 262 -3.811416 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619159D+00
MO Center= -7.9D-01, 3.4D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.031770 10 C s 10 -3.863350 1 C s
40 -3.851609 2 C px 235 3.654685 10 C py
14 3.624990 1 C s 39 -3.486524 2 C s
68 3.048056 3 C s 262 2.986023 11 O s
27 2.359955 1 C dyy 6 2.335297 1 C s
Vector 179 Occ=0.000000D+00 E= 1.619817D+00
MO Center= -7.7D-01, 3.2D-01, -2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.235862 10 C s 39 -4.902359 2 C s
40 -4.487759 2 C px 235 4.464912 10 C py
68 3.951052 3 C s 10 -3.875545 1 C s
262 3.692232 11 O s 14 3.614122 1 C s
229 -2.294852 10 C s 119 2.271303 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637535D+00
MO Center= -1.1D+00, -2.6D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.904378 2 C s 233 -16.737359 10 C s
68 -15.945801 3 C s 235 -13.204527 10 C py
40 12.857644 2 C px 262 -11.817276 11 O s
194 10.846717 8 N s 198 8.145828 8 N s
234 -7.461006 10 C px 196 6.649389 8 N py
Vector 181 Occ=0.000000D+00 E= 1.676034D+00
MO Center= -2.8D-01, 3.3D-01, 2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.399131 1 C s 43 -12.449624 2 C s
237 7.535866 10 C s 99 6.511972 4 N py
140 -6.081566 6 C s 137 -5.930103 6 C px
44 4.856504 2 C px 196 -4.079696 8 N py
136 4.045650 6 C s 6 3.727290 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739202D+00
MO Center= 1.1D+00, 3.6D-01, -7.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.344895 6 C s 194 -7.237898 8 N s
137 -6.782731 6 C px 97 -6.491542 4 N s
68 6.084233 3 C s 99 5.577240 4 N py
140 4.942580 6 C s 196 -4.573051 8 N py
198 -4.217295 8 N s 14 -4.115279 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775632D+00
MO Center= 5.2D-01, -7.5D-01, -4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.346406 10 C dxz 154 1.299353 6 C dyz
278 1.175288 11 O dxz 183 -1.111827 7 O dyz
57 1.084231 2 C dyz 251 0.857938 10 C dyz
197 0.838054 8 N pz 115 0.703634 4 N dyz
55 -0.606009 2 C dxz 100 -0.591946 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.782520D+00
MO Center= -3.9D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.403588 1 C s 233 -5.562774 10 C s
39 -5.090788 2 C s 195 -4.738978 8 N px
137 4.456196 6 C px 41 -4.109479 2 C py
196 3.590557 8 N py 136 -3.559842 6 C s
215 3.550123 9 H s 194 3.308026 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786779D+00
MO Center= 2.4D-01, -1.1D-01, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.532454 2 C s 233 -7.986055 10 C s
196 6.565923 8 N py 235 -5.838839 10 C py
98 4.875301 4 N px 215 4.292217 9 H s
64 4.238981 3 C s 85 3.691574 3 C dyy
216 3.670291 9 H s 10 -3.449361 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835301D+00
MO Center= 3.4D-01, -1.2D-01, -2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.673602 10 C px 41 -5.883467 2 C py
195 5.893405 8 N px 138 5.779002 6 C py
14 -5.659367 1 C s 43 5.668656 2 C s
196 4.738171 8 N py 233 -3.975461 10 C s
235 -3.897151 10 C py 69 -3.793315 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851145D+00
MO Center= 3.8D-01, -3.5D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.286854 8 N s 97 -5.609759 4 N s
43 -4.018317 2 C s 14 3.390121 1 C s
233 -3.078715 10 C s 41 -2.536271 2 C py
216 -2.370984 9 H s 200 -2.198865 8 N py
190 -2.105012 8 N s 213 -2.063877 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928135D+00
MO Center= -6.8D-01, 7.1D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.743966 1 C s 194 6.727741 8 N s
97 -4.900304 4 N s 41 4.723325 2 C py
14 4.551393 1 C s 56 3.870913 2 C dyy
82 -3.739632 3 C dxx 69 3.606157 3 C px
43 -3.302545 2 C s 6 -3.117023 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985616D+00
MO Center= 7.8D-01, -2.5D-01, -5.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.152203 6 C dyz 249 1.926920 10 C dxz
57 -1.742377 2 C dyz 210 1.684775 8 N dxz
113 -1.412086 4 N dxz 84 -1.329980 3 C dxz
183 -1.088319 7 O dyz 212 0.882259 8 N dyz
278 -0.706266 11 O dxz 86 -0.702407 3 C dyz
Vector 190 Occ=0.000000D+00 E= 2.011155D+00
MO Center= 8.0D-01, 6.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.162509 4 N s 194 9.700836 8 N s
68 -7.797595 3 C s 233 -7.218264 10 C s
39 7.181362 2 C s 136 -5.418436 6 C s
14 4.853770 1 C s 137 4.716754 6 C px
101 -4.225767 4 N s 93 -3.996696 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039006D+00
MO Center= 3.1D-01, 4.1D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.090509 8 N s 14 9.504768 1 C s
43 -8.889950 2 C s 97 -6.393764 4 N s
198 -4.875954 8 N s 237 4.581527 10 C s
85 3.304380 3 C dyy 44 3.267044 2 C px
41 -3.067215 2 C py 138 2.857645 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069507D+00
MO Center= 8.6D-02, -7.1D-02, -8.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.412036 8 N s 97 16.513530 4 N s
68 -14.081302 3 C s 136 -10.135683 6 C s
40 10.008807 2 C px 39 9.946782 2 C s
137 7.475373 6 C px 233 -6.745253 10 C s
70 6.497620 3 C py 235 -6.136078 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086889D+00
MO Center= 1.7D+00, -5.0D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.413412 6 C dxz 181 1.958621 7 O dxz
168 -1.184716 7 O pz 251 1.013573 10 C dyz
115 -0.801576 4 N dyz 280 0.715848 11 O dyz
278 0.550346 11 O dxz 55 -0.516872 2 C dxz
265 0.517232 11 O pz 194 -0.434435 8 N s
Vector 194 Occ=0.000000D+00 E= 2.125625D+00
MO Center= -2.4D-01, -1.1D+00, 5.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.605621 10 C dyz 280 1.780208 11 O dyz
55 -1.571982 2 C dxz 152 -1.374087 6 C dxz
26 -1.352177 1 C dxz 265 1.237739 11 O pz
212 -1.133148 8 N dyz 249 1.096383 10 C dxz
278 0.886934 11 O dxz 181 -0.870980 7 O dxz
Vector 195 Occ=0.000000D+00 E= 2.133391D+00
MO Center= 1.8D-01, 8.6D-01, 5.1D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.075892 4 N s 198 -6.668147 8 N s
97 -6.139958 4 N s 233 6.028834 10 C s
68 -5.983696 3 C s 83 -5.418352 3 C dxy
313 -4.604751 15 H s 118 3.717329 5 H s
112 -3.683459 4 N dxy 85 3.289567 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285810D+00
MO Center= 9.3D-01, 1.2D-01, -6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.725291 2 C s 118 5.432281 5 H s
136 -5.386399 6 C s 215 5.313845 9 H s
137 4.284387 6 C px 14 -4.107899 1 C s
194 4.083104 8 N s 211 -4.001937 8 N dyy
101 3.943312 4 N s 150 3.824261 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328291D+00
MO Center= -4.9D-02, -5.6D-01, -1.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.347099 9 H s 248 6.010658 10 C dxy
209 4.185720 8 N dxy 137 4.074351 6 C px
53 -3.698777 2 C dxx 165 -3.640226 7 O s
195 -3.561729 8 N px 56 3.224844 2 C dyy
198 2.767585 8 N s 196 2.613151 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355445D+00
MO Center= 6.2D-01, -1.2D-02, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.780775 8 N s 233 -5.123604 10 C s
118 -4.745722 5 H s 190 -4.415476 8 N s
208 -3.884430 8 N dxx 313 3.694606 15 H s
211 -3.574706 8 N dyy 40 3.219151 2 C px
83 3.088266 3 C dxy 215 3.072624 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408133D+00
MO Center= 4.8D-01, 3.7D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.038838 3 C s 118 3.835072 5 H s
111 -3.670791 4 N dxx 85 3.513023 3 C dyy
68 -3.371131 3 C s 39 3.121716 2 C s
93 -2.923448 4 N s 153 2.932065 6 C dyy
114 -2.856128 4 N dyy 53 -2.778933 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552174D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.330566 13 H s 303 -2.315183 14 H s
13 -1.488453 1 C pz 17 1.205008 1 C pz
292 -0.940384 13 H s 302 0.936179 14 H s
295 -0.914397 13 H s 305 0.918925 14 H s
9 -0.695721 1 C pz 67 0.613541 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598107D+00
MO Center= 5.2D-01, -5.7D-01, -4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.953901 2 C s 165 5.746604 7 O s
43 -4.926981 2 C s 14 4.642301 1 C s
262 -3.855524 11 O s 68 -3.279964 3 C s
250 3.145187 10 C dyy 166 -2.998428 7 O px
194 2.963111 8 N s 151 2.922486 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.615039D+00
MO Center= 2.9D-01, -7.7D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.422429 11 O s 264 3.749011 11 O py
235 3.585475 10 C py 151 -3.148992 6 C dxy
43 -2.582404 2 C s 248 -2.524613 10 C dxy
247 -2.467107 10 C dxx 229 -2.410270 10 C s
101 2.254609 4 N s 233 -2.204249 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638600D+00
MO Center= 6.9D-01, -4.4D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.314537 11 O s 165 -6.274300 7 O s
235 6.044269 10 C py 194 -4.148823 8 N s
137 3.889402 6 C px 40 -3.508016 2 C px
264 3.361090 11 O py 39 -3.337188 2 C s
43 -3.254736 2 C s 151 3.001809 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715688D+00
MO Center= 1.2D+00, -4.0D-01, -8.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.640524 7 O s 14 -7.683072 1 C s
43 6.166041 2 C s 262 5.057509 11 O s
166 -4.634675 7 O px 132 -4.544695 6 C s
137 -4.531649 6 C px 194 -4.156882 8 N s
237 -3.591635 10 C s 44 -3.545552 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733261D+00
MO Center= -2.4D-01, 1.0D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.220002 2 C pz 38 1.028652 2 C pz
26 -0.910675 1 C dxz 135 0.873610 6 C pz
232 0.813817 10 C pz 293 -0.808995 13 H s
34 -0.795125 2 C pz 303 0.798617 14 H s
240 -0.690650 10 C pz 131 -0.662859 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778924D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.603343 11 O s 194 4.465348 8 N s
283 -4.304921 12 H s 39 -3.643228 2 C s
165 -3.445705 7 O s 97 3.324930 4 N s
12 2.820775 1 C py 137 2.796707 6 C px
233 -2.739381 10 C s 238 2.664886 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832506D+00
MO Center= 1.9D-01, 7.3D-01, -1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.282773 6 C pz 293 -1.233632 13 H s
303 1.193289 14 H s 67 1.171329 3 C pz
13 0.937552 1 C pz 131 0.843123 6 C pz
63 -0.827560 3 C pz 139 0.604021 6 C pz
181 -0.565471 7 O dxz 113 0.524108 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909787D+00
MO Center= -5.1D-01, -5.5D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593197 10 C pz 303 -1.316409 14 H s
293 1.277883 13 H s 13 -1.158111 1 C pz
228 -1.036206 10 C pz 236 -0.820190 10 C pz
135 -0.789370 6 C pz 42 0.682816 2 C pz
57 0.622510 2 C dyz 280 -0.592478 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948127D+00
MO Center= -4.3D-01, 5.2D-01, 3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.442627 2 C pz 86 0.953189 3 C dyz
34 -0.936828 2 C pz 67 -0.885561 3 C pz
135 -0.823236 6 C pz 63 0.590597 3 C pz
139 0.577978 6 C pz 251 -0.575586 10 C dyz
42 -0.530153 2 C pz 131 0.527217 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965576D+00
MO Center= -7.5D-01, 6.1D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.526948 1 C s 43 -4.558824 2 C s
313 -3.815449 15 H s 140 -3.546865 6 C s
97 3.132720 4 N s 70 2.874324 3 C py
165 -2.865008 7 O s 198 -2.871705 8 N s
266 2.847373 11 O s 136 -2.791976 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033149D+00
MO Center= 3.0D-01, 5.2D-02, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.894098 8 N s 215 3.730451 9 H s
118 -3.531265 5 H s 196 3.108250 8 N py
68 -2.878431 3 C s 99 2.465066 4 N py
266 -2.457157 11 O s 97 2.323821 4 N s
101 -2.320227 4 N s 283 -2.239792 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074392D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.176507 2 C s 68 -8.901993 3 C s
70 5.396183 3 C py 40 5.179426 2 C px
101 4.743394 4 N s 262 -4.656139 11 O s
97 4.622613 4 N s 99 -4.390430 4 N py
14 -4.336690 1 C s 233 -4.182668 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108877D+00
MO Center= -6.6D-01, -2.6D-01, 3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.337738 12 H s 198 3.035497 8 N s
215 2.996731 9 H s 196 2.950692 8 N py
6 -2.863228 1 C s 10 -2.788424 1 C s
165 2.744704 7 O s 303 2.514026 14 H s
293 2.441867 13 H s 68 2.182491 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131336D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.585683 13 H s 303 -1.363064 14 H s
13 -1.013299 1 C pz 28 1.006440 1 C dyz
80 0.739999 3 C dyz 22 -0.723809 1 C dyz
243 -0.727044 10 C dxz 9 -0.573828 1 C pz
51 -0.553762 2 C dyz 38 0.470679 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170968D+00
MO Center= -1.3D+00, 3.9D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.424738 1 C dxz 303 -1.365961 14 H s
293 1.314637 13 H s 13 -1.053364 1 C pz
20 -0.893069 1 C dxz 28 0.863406 1 C dyz
80 -0.838022 3 C dyz 9 -0.695740 1 C pz
17 0.613988 1 C pz 49 0.591363 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194615D+00
MO Center= 2.6D-01, 1.5D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.660352 7 O s 68 5.015226 3 C s
97 -4.019899 4 N s 233 3.861717 10 C s
101 -2.893683 4 N s 64 -2.717472 3 C s
40 -2.689832 2 C px 14 2.595368 1 C s
99 2.518043 4 N py 82 -2.414368 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199109D+00
MO Center= -1.3D+00, 2.9D-01, 9.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.698590 1 C s 68 2.510391 3 C s
64 -2.343193 3 C s 10 2.011073 1 C s
165 -1.927063 7 O s 43 -1.901784 2 C s
85 -1.906677 3 C dyy 262 1.849651 11 O s
233 1.806608 10 C s 6 -1.685418 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229739D+00
MO Center= -3.3D-01, 2.7D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.008407 6 C dyz 78 -0.845829 3 C dxz
28 0.724901 1 C dyz 26 0.675096 1 C dxz
245 -0.660218 10 C dyz 20 -0.623552 1 C dxz
146 0.564469 6 C dxz 57 -0.551820 2 C dyz
154 -0.513320 6 C dyz 293 0.461642 13 H s
Vector 219 Occ=0.000000D+00 E= 3.237824D+00
MO Center= 1.1D+00, 2.9D-01, -7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.932651 7 O s 43 4.694984 2 C s
137 -4.004491 6 C px 68 -3.509006 3 C s
194 -3.317955 8 N s 39 2.763485 2 C s
140 -2.622177 6 C s 238 2.550269 10 C px
179 -2.304253 7 O dxx 182 -2.189627 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254972D+00
MO Center= -8.4D-01, -1.8D-01, 5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.116833 11 O s 43 -3.695406 2 C s
14 3.362473 1 C s 68 2.860427 3 C s
136 2.630187 6 C s 235 2.509417 10 C py
194 -2.485032 8 N s 196 -2.270302 8 N py
266 -2.107836 11 O s 41 -2.042186 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290435D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.473431 6 C dyz 154 -1.257084 6 C dyz
51 -0.600906 2 C dyz 146 -0.596368 6 C dxz
78 0.502096 3 C dxz 84 -0.493710 3 C dxz
245 0.406994 10 C dyz 100 0.398863 4 N pz
96 0.381038 4 N pz 57 0.377202 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311869D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.957972 11 O s 68 -4.131627 3 C s
43 3.872278 2 C s 14 -3.354371 1 C s
101 3.022026 4 N s 40 2.495883 2 C px
233 -2.401940 10 C s 10 2.177756 1 C s
266 -2.021016 11 O s 70 1.841122 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324815D+00
MO Center= -4.5D-01, 7.9D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.493982 2 C s 313 -3.521292 15 H s
136 -3.375478 6 C s 97 3.288784 4 N s
85 2.540849 3 C dyy 233 -2.544724 10 C s
53 -2.474093 2 C dxx 165 2.199960 7 O s
10 -2.173909 1 C s 69 -2.178708 3 C px
Vector 224 Occ=0.000000D+00 E= 3.341017D+00
MO Center= -1.4D+00, -3.0D-01, 8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.687636 11 O s 40 -7.034864 2 C px
39 -5.538255 2 C s 235 5.436685 10 C py
10 -5.320613 1 C s 165 -3.954554 7 O s
14 -2.786610 1 C s 293 2.447344 13 H s
303 2.378374 14 H s 194 -2.272989 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364193D+00
MO Center= 6.6D-01, 4.7D-01, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.538049 6 C dxz 152 -1.039146 6 C dxz
78 0.870829 3 C dxz 262 -0.443972 11 O s
9 -0.439070 1 C pz 49 0.438758 2 C dxz
84 -0.426003 3 C dxz 57 0.416464 2 C dyz
243 0.411048 10 C dxz 303 -0.412554 14 H s
Vector 226 Occ=0.000000D+00 E= 3.375420D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.606453 10 C dyz 251 -1.057860 10 C dyz
84 0.773979 3 C dxz 78 -0.738073 3 C dxz
26 0.483011 1 C dxz 28 -0.404825 1 C dyz
46 -0.374665 2 C pz 146 0.374744 6 C dxz
80 0.369298 3 C dyz 20 -0.347328 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404107D+00
MO Center= -3.7D-01, -2.6D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.669721 10 C dxz 243 1.564861 10 C dxz
80 0.913451 3 C dyz 42 -0.851808 2 C pz
154 0.648665 6 C dyz 86 -0.559534 3 C dyz
197 0.560939 8 N pz 46 0.469413 2 C pz
55 0.466303 2 C dxz 148 -0.463883 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430570D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.661878 4 N px 39 3.769145 2 C s
69 3.535957 3 C px 97 -3.174288 4 N s
234 -2.393048 10 C px 138 -2.348724 6 C py
195 -2.288283 8 N px 313 -1.792269 15 H s
41 1.709348 2 C py 64 1.715695 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434585D+00
MO Center= 5.5D-02, -4.2D-01, -5.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.003637 10 C s 10 -6.258502 1 C s
40 -6.207686 2 C px 235 4.982012 10 C py
41 4.364853 2 C py 69 3.598762 3 C px
43 3.530943 2 C s 14 -3.339248 1 C s
39 -2.722810 2 C s 237 -2.601498 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474202D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.966007 3 C s 10 -7.704466 1 C s
40 -6.035438 2 C px 43 5.954895 2 C s
14 -4.978422 1 C s 41 -4.192535 2 C py
11 -3.857784 1 C px 70 -3.539608 3 C py
44 -3.248919 2 C px 237 -3.065382 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493756D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.645917 1 C dxz 9 -1.367732 1 C pz
42 -0.968218 2 C pz 22 0.930213 1 C dyz
20 -0.883724 1 C dxz 28 -0.697045 1 C dyz
251 0.638635 10 C dyz 5 0.593759 1 C pz
303 -0.593922 14 H s 245 -0.586096 10 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558269D+00
MO Center= -2.5D-01, 7.4D-02, 4.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.048275 2 C px 97 3.947974 4 N s
39 3.587845 2 C s 43 3.422720 2 C s
70 3.018229 3 C py 10 2.883517 1 C s
198 -2.890395 8 N s 138 -2.556442 6 C py
262 -2.358380 11 O s 151 2.292052 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559811D+00
MO Center= -1.7D+00, 3.3D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.691821 13 H s 13 -2.330584 1 C pz
9 -2.265297 1 C pz 28 2.213414 1 C dyz
303 -1.969053 14 H s 55 -1.334332 2 C dxz
43 -1.297521 2 C s 39 -1.288356 2 C s
97 -1.143217 4 N s 40 -1.065579 2 C px
Vector 234 Occ=0.000000D+00 E= 3.564436D+00
MO Center= 1.0D-01, 6.8D-01, 3.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.420370 6 C s 233 3.365843 10 C s
68 2.705025 3 C s 138 2.281588 6 C py
101 -2.031400 4 N s 151 -1.962098 6 C dxy
99 1.876336 4 N py 194 1.748045 8 N s
10 -1.695693 1 C s 165 -1.661878 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593323D+00
MO Center= -1.5D-01, 5.6D-02, 9.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.723378 10 C s 235 6.764528 10 C py
41 6.393678 2 C py 262 5.244854 11 O s
40 -4.746672 2 C px 10 -3.670438 1 C s
43 -3.568152 2 C s 136 3.584917 6 C s
196 -3.499233 8 N py 165 -3.304021 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615091D+00
MO Center= -1.2D+00, 2.2D-01, 7.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.267462 14 H s 293 -2.078886 13 H s
9 2.005934 1 C pz 28 -1.585228 1 C dyz
55 -1.484059 2 C dxz 26 -1.475966 1 C dxz
49 1.365880 2 C dxz 13 1.302452 1 C pz
311 0.787842 14 H pz 5 -0.761861 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622121D+00
MO Center= -1.3D+00, 2.4D-02, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.797827 1 C s 43 -5.443517 2 C s
10 4.830942 1 C s 39 -3.753562 2 C s
194 3.674754 8 N s 40 2.841070 2 C px
11 2.819474 1 C px 262 -2.729388 11 O s
234 -2.692031 10 C px 237 2.608015 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635019D+00
MO Center= 2.5D-01, 8.3D-01, -6.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.513433 2 C dyz 28 -1.180637 1 C dyz
51 -1.077456 2 C dyz 293 -0.683626 13 H s
123 -0.679630 5 H pz 96 -0.663468 4 N pz
84 0.654788 3 C dxz 13 0.567863 1 C pz
92 0.534709 4 N pz 249 -0.526290 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675666D+00
MO Center= -1.2D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.855029 2 C s 68 -5.800782 3 C s
233 5.812805 10 C s 39 5.203220 2 C s
136 -4.194012 6 C s 14 -4.031642 1 C s
41 3.805830 2 C py 195 3.195058 8 N px
70 3.152764 3 C py 194 3.018418 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697708D+00
MO Center= -1.1D-01, -3.2D-02, 7.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.845121 2 C dyz 28 -1.286661 1 C dyz
51 -1.152363 2 C dyz 84 0.860336 3 C dxz
251 0.676198 10 C dyz 293 -0.646501 13 H s
303 0.641477 14 H s 86 0.637032 3 C dyz
249 -0.625529 10 C dxz 193 -0.615056 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710719D+00
MO Center= 7.7D-04, 2.3D-01, 4.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.909189 6 C s 97 -5.587160 4 N s
99 4.662504 4 N py 101 -3.716349 4 N s
137 -3.634049 6 C px 262 -3.428723 11 O s
68 3.052002 3 C s 313 3.022509 15 H s
64 -2.526636 3 C s 118 -2.500393 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753257D+00
MO Center= 2.3D-01, 3.4D-01, -1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.718741 6 C s 196 -3.962349 8 N py
97 -3.921151 4 N s 198 -3.518976 8 N s
137 -3.068070 6 C px 215 -2.978859 9 H s
194 -2.694099 8 N s 248 2.588808 10 C dxy
283 -1.980338 12 H s 165 1.906878 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770621D+00
MO Center= -1.1D+00, 5.5D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.484997 2 C s 165 4.676953 7 O s
40 4.294283 2 C px 14 -3.867091 1 C s
39 3.685924 2 C s 194 -3.259191 8 N s
313 -3.169830 15 H s 137 -3.150818 6 C px
98 2.838591 4 N px 70 2.660192 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801409D+00
MO Center= -2.5D+00, 2.8D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.806843 2 C dxz 288 0.729880 12 H pz
307 0.556173 14 H py 26 0.540906 1 C dxz
297 -0.528740 13 H py 291 -0.511093 12 H pz
310 -0.475253 14 H py 300 0.461049 13 H py
249 -0.416460 10 C dxz 49 -0.406295 2 C dxz
Vector 245 Occ=0.000000D+00 E= 3.810233D+00
MO Center= -4.8D-01, 4.5D-01, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.996224 2 C s 68 -6.787002 3 C s
233 -4.290283 10 C s 195 -3.506956 8 N px
40 2.931604 2 C px 235 -2.791123 10 C py
194 2.724636 8 N s 70 2.556511 3 C py
97 2.261035 4 N s 98 -2.204844 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811569D+00
MO Center= -4.1D-01, 2.6D-01, 3.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.193105 2 C s 55 -1.818298 2 C dxz
68 -1.709368 3 C s 26 -1.034315 1 C dxz
233 -0.984052 10 C s 49 0.914463 2 C dxz
86 -0.897105 3 C dyz 251 0.828829 10 C dyz
195 -0.821766 8 N px 194 0.768729 8 N s
Vector 247 Occ=0.000000D+00 E= 3.841688D+00
MO Center= -8.6D-01, 6.3D-03, 6.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.834599 10 C s 198 -3.846102 8 N s
54 -3.737392 2 C dxy 194 -3.481910 8 N s
234 3.473738 10 C px 41 -3.349488 2 C py
40 -3.204244 2 C px 64 3.148555 3 C s
39 -2.875077 2 C s 195 2.854943 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908323D+00
MO Center= 2.2D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.926362 8 N s 97 7.374009 4 N s
40 7.115444 2 C px 233 -7.008384 10 C s
235 -6.731386 10 C py 39 6.399516 2 C s
262 -5.685863 11 O s 10 5.467150 1 C s
137 5.463582 6 C px 14 5.045515 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925640D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909503 15 H pz 321 -0.778090 15 H pz
80 -0.664912 3 C dyz 86 0.624321 3 C dyz
26 0.572388 1 C dxz 296 0.447079 13 H px
9 -0.444601 1 C pz 306 -0.426513 14 H px
20 -0.407573 1 C dxz 71 0.348307 3 C pz
Vector 250 Occ=0.000000D+00 E= 3.942447D+00
MO Center= -7.3D-01, 2.2D-01, 5.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.677308 6 C s 68 3.487260 3 C s
101 -2.737200 4 N s 165 -2.591863 7 O s
82 -2.405692 3 C dxx 56 2.387591 2 C dyy
234 2.334562 10 C px 153 -2.145024 6 C dyy
43 2.052283 2 C s 53 -1.960417 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967761D+00
MO Center= -4.7D-01, 1.4D-01, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.447611 2 C s 233 -4.126027 10 C s
97 3.564063 4 N s 68 -3.524866 3 C s
198 3.330128 8 N s 136 -3.168348 6 C s
194 2.673877 8 N s 98 -2.307362 4 N px
140 -1.998065 6 C s 196 1.895625 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979246D+00
MO Center= -8.6D-01, 4.9D-01, 5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.631555 2 C dxz 96 0.629283 4 N pz
197 0.626460 8 N pz 86 0.621705 3 C dyz
318 0.598387 15 H pz 321 -0.582135 15 H pz
193 -0.524444 8 N pz 92 -0.474572 4 N pz
296 -0.467836 13 H px 100 -0.454968 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999837D+00
MO Center= -2.3D-01, 5.2D-01, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.907496 2 C dyz 86 0.841283 3 C dyz
100 0.796560 4 N pz 28 -0.708935 1 C dyz
193 0.698810 8 N pz 55 0.693325 2 C dxz
96 -0.686848 4 N pz 123 0.590562 5 H pz
9 0.549400 1 C pz 92 0.528881 4 N pz
Vector 254 Occ=0.000000D+00 E= 4.008070D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.712265 2 C s 14 -2.325164 1 C s
136 1.849527 6 C s 40 1.660632 2 C px
11 1.581231 1 C px 233 -1.557090 10 C s
53 -1.491359 2 C dxx 7 1.333548 1 C px
198 -1.219493 8 N s 119 -1.189661 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026909D+00
MO Center= -2.5D-01, 7.4D-01, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.092642 10 C s 39 2.830418 2 C s
83 2.812317 3 C dxy 248 -2.693480 10 C dxy
53 2.641800 2 C dxx 56 -2.404919 2 C dyy
6 -2.155025 1 C s 313 2.049713 15 H s
101 1.851957 4 N s 165 1.853255 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066034D+00
MO Center= 6.7D-01, 1.8D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.181487 8 N pz 100 1.136527 4 N pz
193 -0.823119 8 N pz 96 -0.750654 4 N pz
139 -0.737406 6 C pz 152 0.672700 6 C dxz
220 0.668875 9 H pz 189 0.616838 8 N pz
71 -0.606954 3 C pz 123 0.592917 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097653D+00
MO Center= -2.1D-01, -8.4D-02, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.020487 2 C s 14 3.803680 1 C s
68 -3.258511 3 C s 195 3.104972 8 N px
39 2.963393 2 C s 83 2.409089 3 C dxy
313 2.130470 15 H s 237 2.053390 10 C s
138 1.982113 6 C py 142 1.813129 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109824D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004983 1 C pz 28 0.967702 1 C dyz
288 0.906186 12 H pz 291 -0.909805 12 H pz
9 -0.600508 1 C pz 22 -0.598809 1 C dyz
42 -0.579981 2 C pz 26 -0.527592 1 C dxz
20 0.523719 1 C dxz 100 -0.456396 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136727D+00
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.602362 15 H s 233 3.467978 10 C s
85 -2.918485 3 C dyy 64 -2.374006 3 C s
119 1.996886 5 H s 200 -1.836069 8 N py
196 -1.721027 8 N py 103 -1.681100 4 N py
216 -1.661060 9 H s 101 -1.648822 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174310D+00
MO Center= -1.9D+00, 3.6D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.851680 2 C py 39 3.229020 2 C s
68 -3.057676 3 C s 70 2.974006 3 C py
54 2.343829 2 C dxy 56 -1.791851 2 C dyy
229 1.662506 10 C s 313 -1.588721 15 H s
69 1.520640 3 C px 262 -1.490372 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182303D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.197385 1 C s 68 -2.252856 3 C s
43 -2.090120 2 C s 10 1.964306 1 C s
41 1.852581 2 C py 194 1.624238 8 N s
97 1.610227 4 N s 82 -1.590046 3 C dxx
12 -1.509828 1 C py 140 -1.499003 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225985D+00
MO Center= -3.2D-02, 4.0D-02, 2.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.620302 2 C s 233 -6.406004 10 C s
194 6.086655 8 N s 68 -5.517901 3 C s
97 5.121209 4 N s 40 3.415683 2 C px
70 2.884392 3 C py 136 -2.871372 6 C s
150 -2.836033 6 C dxx 195 -2.463958 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269416D+00
MO Center= -1.3D-01, 1.7D+00, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.574763 2 C s 69 5.416393 3 C px
41 5.023257 2 C py 68 -4.177104 3 C s
97 -3.049262 4 N s 98 3.010221 4 N px
70 2.476600 3 C py 10 -2.167465 1 C s
102 2.062117 4 N px 233 1.943322 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356311D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.961676 3 C s 233 -4.554870 10 C s
14 4.136574 1 C s 43 -3.341564 2 C s
10 3.127558 1 C s 97 -2.805623 4 N s
54 2.775688 2 C dxy 41 -2.609688 2 C py
237 2.138843 10 C s 83 2.094815 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373714D+00
MO Center= 2.8D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.912757 2 C s 14 -4.639281 1 C s
39 -3.957179 2 C s 35 3.104546 2 C s
68 2.813161 3 C s 136 -2.740081 6 C s
196 2.667743 8 N py 194 2.650249 8 N s
137 2.496587 6 C px 150 -2.357443 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.429080D+00
MO Center= -1.9D-01, 1.0D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.537686 10 C dxy 53 4.145262 2 C dxx
56 -3.700999 2 C dyy 83 3.711636 3 C dxy
140 3.524532 6 C s 10 3.288224 1 C s
98 3.099611 4 N px 6 -2.762619 1 C s
39 2.613759 2 C s 14 -2.545415 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639492D+00
MO Center= -7.2D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.616087 3 C s 97 -4.898670 4 N s
40 -4.109992 2 C px 313 -3.554380 15 H s
10 -3.343644 1 C s 83 -3.225452 3 C dxy
262 3.160660 11 O s 39 -3.037438 2 C s
235 2.854148 10 C py 194 -2.421415 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766387D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.475024 3 C s 53 -3.918536 2 C dxx
10 -3.710490 1 C s 313 -3.706765 15 H s
97 -3.296839 4 N s 85 3.139654 3 C dyy
6 3.054976 1 C s 83 -3.064573 3 C dxy
194 -2.746161 8 N s 7 2.215351 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933121D+00
MO Center= 9.4D-01, 4.6D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.312872 4 N dxz 204 1.138180 8 N dxz
113 -1.052881 4 N dxz 210 -0.879346 8 N dxz
109 -0.779645 4 N dyz 115 0.608659 4 N dyz
206 0.599688 8 N dyz 212 -0.466854 8 N dyz
84 -0.367459 3 C dxz 139 0.300888 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962782D+00
MO Center= 1.1D+00, 1.9D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.867263 6 C s 97 -3.813228 4 N s
194 -2.597317 8 N s 43 -1.850727 2 C s
39 -1.660165 2 C s 132 -1.641445 6 C s
192 1.421663 8 N py 165 -1.320736 7 O s
95 -1.281417 4 N py 112 -1.223478 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985600D+00
MO Center= 7.9D-01, -6.7D-01, -6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.536044 8 N dyz 212 -1.224107 8 N dyz
109 0.624542 4 N dyz 204 -0.618789 8 N dxz
251 0.583070 10 C dyz 265 0.534247 11 O pz
261 -0.524219 11 O pz 210 0.496250 8 N dxz
257 0.433033 11 O pz 164 -0.420939 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994218D+00
MO Center= 1.1D+00, 8.5D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.488741 4 N dyz 115 -1.277771 4 N dyz
164 0.764807 7 O pz 168 -0.697472 7 O pz
152 0.662330 6 C dxz 160 -0.630807 7 O pz
107 0.612006 4 N dxz 86 0.509921 3 C dyz
113 -0.505404 4 N dxz 261 0.346691 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045692D+00
MO Center= -1.0D+00, 1.3D+00, 8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.705639 8 N s 40 2.687024 2 C px
233 -2.294219 10 C s 66 2.183291 3 C py
97 2.136944 4 N s 37 1.679303 2 C py
64 -1.615502 3 C s 137 1.567354 6 C px
198 1.569291 8 N s 136 -1.457373 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056642D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236050 1 C pz 22 -1.039817 1 C dyz
20 -0.823802 1 C dxz 303 0.794701 14 H s
293 -0.774716 13 H s 204 -0.685870 8 N dxz
298 0.632279 13 H pz 308 0.613277 14 H pz
210 0.609843 8 N dxz 113 -0.586406 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073943D+00
MO Center= 3.6D-01, -5.7D-01, -3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.979042 11 O pz 107 0.851209 4 N dxz
113 -0.821751 4 N dxz 257 -0.782837 11 O pz
164 -0.770825 7 O pz 210 0.720189 8 N dxz
204 -0.711113 8 N dxz 240 -0.684381 10 C pz
265 -0.675629 11 O pz 160 0.617358 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089075D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.033379 4 N s 194 -2.501733 8 N s
138 -2.340387 6 C py 163 -1.241434 7 O py
198 -1.190716 8 N s 167 1.168848 7 O py
43 1.131923 2 C s 103 -1.053837 4 N py
64 -0.987932 3 C s 199 -0.990465 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094624D+00
MO Center= 5.1D-01, -4.4D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.164284 8 N dxz 210 -1.149267 8 N dxz
154 -0.724365 6 C dyz 115 -0.693617 4 N dyz
261 0.694610 11 O pz 109 0.682288 4 N dyz
164 -0.626397 7 O pz 113 0.620136 4 N dxz
249 -0.612356 10 C dxz 107 -0.588500 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123803D+00
MO Center= 7.5D-01, -3.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.092258 8 N dyz 206 1.041882 8 N dyz
152 -0.793080 6 C dxz 261 0.789911 11 O pz
164 0.773115 7 O pz 113 0.747481 4 N dxz
107 -0.741265 4 N dxz 115 0.731990 4 N dyz
109 -0.651576 4 N dyz 55 -0.627955 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164259D+00
MO Center= -1.5D+00, -2.7D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.887684 8 N s 43 3.215928 2 C s
233 -2.892536 10 C s 14 -2.410794 1 C s
54 2.268302 2 C dxy 44 -2.009768 2 C px
237 -1.781244 10 C s 39 -1.531196 2 C s
234 -1.450704 10 C px 8 1.357430 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217867D+00
MO Center= -1.2D+00, -4.1D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.929161 8 N s 56 2.160883 2 C dyy
248 1.636250 10 C dxy 53 -1.501251 2 C dxx
234 -1.506935 10 C px 209 1.298355 8 N dxy
39 -1.183254 2 C s 41 1.166139 2 C py
82 -1.158076 3 C dxx 247 -1.142051 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.352016D+00
MO Center= 4.1D-01, 5.3D-01, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.001156 4 N s 68 2.800574 3 C s
14 2.335451 1 C s 54 2.205399 2 C dxy
112 2.047537 4 N dxy 209 1.872191 8 N dxy
140 -1.723209 6 C s 43 -1.629055 2 C s
230 -1.417549 10 C px 138 1.380426 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385194D+00
MO Center= 6.1D-01, 3.3D-01, -3.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.906654 1 C s 68 -2.808291 3 C s
112 2.623640 4 N dxy 40 2.434783 2 C px
136 -2.291888 6 C s 39 2.129059 2 C s
83 1.983139 3 C dxy 194 1.785726 8 N s
43 -1.645035 2 C s 140 -1.643698 6 C s
Vector 283 Occ=0.000000D+00 E= 5.447987D+00
MO Center= 6.3D-01, 5.1D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.130707 4 N s 14 -3.454125 1 C s
233 -3.420873 10 C s 43 2.934134 2 C s
40 2.113890 2 C px 85 -1.904162 3 C dyy
65 1.848370 3 C px 94 1.658186 4 N px
140 1.596313 6 C s 313 1.546496 15 H s
Vector 284 Occ=0.000000D+00 E= 5.507056D+00
MO Center= 8.8D-01, 4.1D-01, -5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.874012 3 C s 111 2.134145 4 N dxx
140 -2.022689 6 C s 82 -1.941028 3 C dxx
64 -1.813615 3 C s 14 1.563141 1 C s
112 -1.563259 4 N dxy 209 -1.565494 8 N dxy
119 -1.514603 5 H s 39 -1.469985 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548267D+00
MO Center= 9.9D-01, -2.3D-01, -6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.429859 4 N s 194 3.288647 8 N s
233 3.121601 10 C s 153 -2.737727 6 C dyy
14 2.581643 1 C s 43 -2.499439 2 C s
229 -2.186960 10 C s 64 -2.153659 3 C s
132 -2.031154 6 C s 208 1.995295 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608238D+00
MO Center= 6.0D-01, -1.2D-01, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.026308 4 N s 198 3.817553 8 N s
101 -3.010979 4 N s 215 2.407919 9 H s
194 -2.250618 8 N s 234 -2.134823 10 C px
118 -2.096613 5 H s 54 1.970331 2 C dxy
41 1.854781 2 C py 85 -1.838417 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758655D+00
MO Center= 8.0D-01, -1.6D-02, -5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515505 6 C dxy 41 3.185164 2 C py
68 -3.021772 3 C s 138 -2.860544 6 C py
234 -2.586353 10 C px 101 2.528215 4 N s
195 -2.312547 8 N px 233 2.202496 10 C s
209 -2.149487 8 N dxy 248 -2.083953 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911661D+00
MO Center= 1.1D+00, 2.8D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.779679 4 N s 151 1.790267 6 C dxy
83 1.666323 3 C dxy 119 -1.433013 5 H s
216 1.417652 9 H s 138 -1.394474 6 C py
112 1.346502 4 N dxy 194 -1.340708 8 N s
209 1.327527 8 N dxy 118 -1.250193 5 H s
Vector 289 Occ=0.000000D+00 E= 6.036028D+00
MO Center= 9.1D-01, 1.9D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.053433 8 N dxy 83 2.933938 3 C dxy
248 -2.755719 10 C dxy 112 2.706885 4 N dxy
150 -1.990479 6 C dxx 53 1.874684 2 C dxx
153 1.818347 6 C dyy 313 1.763596 15 H s
56 -1.645323 2 C dyy 165 1.637194 7 O s
Vector 290 Occ=0.000000D+00 E= 6.388100D+00
MO Center= 1.5D-01, -1.1D+00, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.213134 8 N s 248 -2.827569 10 C dxy
39 2.753041 2 C s 40 2.546238 2 C px
150 -2.544972 6 C dxx 97 2.468885 4 N s
250 -2.430017 10 C dyy 231 2.032581 10 C py
260 1.901861 11 O py 68 -1.869910 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454491D+00
MO Center= 1.5D+00, -3.1D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.817454 6 C px 150 2.527528 6 C dxx
97 -2.337938 4 N s 162 2.112062 7 O px
231 1.707361 10 C py 179 -1.587750 7 O dxx
132 1.483639 6 C s 43 1.398537 2 C s
166 1.223714 7 O px 260 1.204994 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820038D+00
MO Center= 1.0D+00, -8.4D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.420067 7 O dyz 272 -1.231341 11 O dxz
183 -0.750166 7 O dyz 278 0.648109 11 O dxz
274 0.539247 11 O dyz 154 0.398445 6 C dyz
249 -0.337316 10 C dxz 280 -0.284392 11 O dyz
197 0.205996 8 N pz 57 0.203913 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838284D+00
MO Center= 8.3D-01, -9.5D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.350748 7 O dyz 272 1.257455 11 O dxz
183 -0.733028 7 O dyz 278 -0.682163 11 O dxz
274 -0.643103 11 O dyz 154 0.467652 6 C dyz
249 0.435284 10 C dxz 57 -0.353835 2 C dyz
280 0.344717 11 O dyz 210 0.339213 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899982D+00
MO Center= 1.4D+00, -6.1D-01, -9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.675682 2 C s 68 -1.037550 3 C s
10 -0.997741 1 C s 150 -0.958839 6 C dxx
165 0.837395 7 O s 176 0.795677 7 O dyy
153 0.778605 6 C dyy 235 -0.740629 10 C py
178 -0.731015 7 O dzz 140 -0.717478 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935761D+00
MO Center= 4.5D-01, -1.2D+00, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.766016 10 C dxy 10 -1.350108 1 C s
43 1.308197 2 C s 209 1.287506 8 N dxy
14 -1.221070 1 C s 56 1.175763 2 C dyy
150 1.089159 6 C dxx 233 1.078909 10 C s
165 -0.983973 7 O s 153 -0.968483 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048917D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.621962 7 O dxz 181 -1.177008 7 O dxz
274 1.038349 11 O dyz 280 -0.752931 11 O dyz
152 -0.700241 6 C dxz 272 0.557228 11 O dxz
251 -0.461325 10 C dyz 168 0.406423 7 O pz
278 -0.399669 11 O dxz 265 -0.294613 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067300D+00
MO Center= 3.1D-01, -1.3D+00, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.497254 11 O dyz 175 -1.168085 7 O dxz
280 -1.105650 11 O dyz 181 0.866399 7 O dxz
251 -0.742594 10 C dyz 272 0.657889 11 O dxz
152 0.605562 6 C dxz 278 -0.489645 11 O dxz
55 0.455408 2 C dxz 265 -0.432965 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319868D+00
MO Center= 1.3D+00, -6.5D-01, -9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.152052 7 O s 151 1.991126 6 C dxy
262 1.805320 11 O s 194 1.615760 8 N s
250 -1.603387 10 C dyy 14 -1.412513 1 C s
174 -1.379832 7 O dxy 180 1.364512 7 O dxy
68 -1.185039 3 C s 271 -1.136740 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329962D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.940265 11 O s 165 2.538531 7 O s
151 -2.331749 6 C dxy 97 1.721600 4 N s
250 -1.616790 10 C dyy 174 1.400414 7 O dxy
180 -1.395832 7 O dxy 166 -1.305826 7 O px
150 -1.279444 6 C dxx 153 -1.280636 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340629D+00
MO Center= -4.8D-01, -1.8D+00, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.844563 11 O s 247 -2.067570 10 C dxx
39 1.908870 2 C s 248 -1.681656 10 C dxy
264 1.580392 11 O py 10 -1.553309 1 C s
43 -1.210743 2 C s 235 1.144694 10 C py
97 1.116847 4 N s 151 1.058236 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378355D+00
MO Center= 1.1D+00, -7.5D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.966333 7 O s 262 -5.719830 11 O s
39 4.786513 2 C s 235 -3.628033 10 C py
137 -2.797728 6 C px 166 -2.637375 7 O px
150 -2.514371 6 C dxx 250 2.245455 10 C dyy
68 -2.086989 3 C s 264 -2.076492 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653137D+00
MO Center= -8.4D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.074857 3 C s 35 4.997133 2 C s
14 4.653422 1 C s 43 -4.510760 2 C s
64 4.263664 3 C s 39 3.833838 2 C s
237 2.359789 10 C s 52 -2.248000 2 C dzz
47 -2.233009 2 C dxx 50 -2.222284 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824551D+00
MO Center= 8.8D-01, -3.8D-02, -5.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.126676 6 C s 132 4.539414 6 C s
233 -3.577765 10 C s 229 -3.243720 10 C s
68 2.667589 3 C s 150 -2.635899 6 C dxx
144 -2.528083 6 C dxx 149 -2.505131 6 C dzz
147 -2.476037 6 C dyy 155 -2.326189 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826473D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.305721 1 C s 6 6.339407 1 C s
43 -5.035308 2 C s 14 4.955944 1 C s
21 -3.099790 1 C dyy 23 -3.107383 1 C dzz
18 -3.061231 1 C dxx 27 -2.586681 1 C dyy
29 -2.492734 1 C dzz 24 -2.418821 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851186D+00
MO Center= 1.8D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.237911 6 C s 233 6.183502 10 C s
229 4.050754 10 C s 43 -3.503164 2 C s
132 3.181974 6 C s 14 2.984003 1 C s
198 -2.514739 8 N s 68 -2.250930 3 C s
244 -2.188073 10 C dyy 241 -2.147151 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970114D+00
MO Center= -9.3D-01, 3.9D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.775706 2 C s 68 -6.495447 3 C s
233 -5.818420 10 C s 35 3.803549 2 C s
10 -3.206064 1 C s 64 -3.122965 3 C s
43 -2.578890 2 C s 52 -2.149198 2 C dzz
229 -2.119024 10 C s 47 -2.108108 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.287013D+01
MO Center= 8.8D-01, 1.3D+00, -4.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.558594 4 N s 93 5.931255 4 N s
110 -3.203637 4 N dzz 111 -3.151249 4 N dxx
105 -3.134154 4 N dxx 108 -3.141734 4 N dyy
114 -3.110951 4 N dyy 116 -2.886692 4 N dzz
194 2.770005 8 N s 233 -2.417562 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289750D+01
MO Center= 9.0D-01, -7.7D-01, -6.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.815061 8 N s 190 5.926207 8 N s
207 -3.203545 8 N dzz 202 -3.144626 8 N dxx
211 -3.152991 8 N dyy 205 -3.132131 8 N dyy
208 -3.139403 8 N dxx 213 -2.908610 8 N dzz
68 -2.074570 3 C s 101 1.895998 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784573D+01
MO Center= 2.7D+00, 1.6D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.621110 7 O s 161 7.290020 7 O s
173 -3.230554 7 O dxx 176 -3.215766 7 O dyy
178 -3.227957 7 O dzz 182 -2.816347 7 O dyy
184 -2.781778 7 O dzz 179 -2.677687 7 O dxx
43 2.585920 2 C s 137 -2.268598 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789414D+01
MO Center= -7.9D-01, -2.0D+00, 3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.207056 11 O s 258 7.177420 11 O s
273 -3.237682 11 O dyy 270 -3.221234 11 O dxx
275 -3.225172 11 O dzz 235 2.902049 10 C py
276 -2.867597 11 O dxx 281 -2.867683 11 O dzz
279 -2.754717 11 O dyy 39 -2.643020 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546988D+01
MO Center= -9.2D-01, 5.5D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.853364 2 C s 14 6.765017 1 C s
68 5.394097 3 C s 39 4.930015 2 C s
35 4.688252 2 C s 136 3.855200 6 C s
64 3.553015 3 C s 237 3.491300 10 C s
233 3.415130 10 C s 31 -3.361448 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563618D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.730068 1 C s 6 5.417455 1 C s
39 -4.955296 2 C s 2 -4.239365 1 C s
136 -3.991266 6 C s 14 3.003714 1 C s
27 -2.835014 1 C dyy 29 -2.640522 1 C dzz
21 -2.602538 1 C dyy 23 -2.615227 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598679D+01
MO Center= -4.7D-01, 1.8D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.065174 10 C s 68 -4.783879 3 C s
229 3.769199 10 C s 43 -3.659890 2 C s
14 3.610876 1 C s 64 -3.520266 3 C s
136 3.180326 6 C s 225 -3.117306 10 C s
60 3.014276 3 C s 198 -2.626257 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600287D+01
MO Center= 6.9D-01, -4.6D-02, -4.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.458385 6 C s 233 -4.284433 10 C s
132 3.994691 6 C s 43 -3.906452 2 C s
128 -3.683506 6 C s 150 -2.980566 6 C dxx
153 -2.906360 6 C dyy 155 -2.747609 6 C dzz
229 -2.560354 10 C s 225 2.376393 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638747D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.623725 2 C s 233 -6.613654 10 C s
68 -5.637566 3 C s 136 -4.990294 6 C s
35 3.699229 2 C s 31 -2.856609 2 C s
43 -2.728524 2 C s 64 -2.607615 3 C s
132 -2.539088 6 C s 14 2.258996 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151953D+01
MO Center= 8.9D-01, 5.2D-01, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.177616 4 N s 194 6.982754 8 N s
89 -3.544741 4 N s 93 3.279440 4 N s
136 -3.197110 6 C s 68 -3.130104 3 C s
111 -2.985510 4 N dxx 114 -2.920266 4 N dyy
233 -2.844368 10 C s 186 -2.828644 8 N s
Vector 317 Occ=0.000000D+00 E= 5.198362D+01
MO Center= 8.9D-01, 1.5D-02, -5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.189300 8 N s 97 -5.213992 4 N s
186 -3.576106 8 N s 190 3.577445 8 N s
93 -3.166367 4 N s 89 2.856768 4 N s
101 2.834101 4 N s 208 -2.846899 8 N dxx
211 -2.800284 8 N dyy 198 -2.748787 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758802D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.791079 7 O s 161 5.005675 7 O s
157 -4.262959 7 O s 43 2.917366 2 C s
156 2.650495 7 O s 182 -2.602800 7 O dyy
184 -2.570826 7 O dzz 137 -2.525243 6 C px
179 -2.504536 7 O dxx 194 -2.384554 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781238D+01
MO Center= -8.2D-01, -2.0D+00, 3.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.478066 11 O s 258 4.916045 11 O s
254 -4.280578 11 O s 235 3.248022 10 C py
39 -3.056024 2 C s 276 -2.680746 11 O dxx
281 -2.675067 11 O dzz 253 2.654496 11 O s
279 -2.594635 11 O dyy 40 -2.348645 2 C px
center of mass
--------------
x = 0.12120269 y = -0.05589469 z = -0.00745382
moments of inertia (a.u.)
------------------
600.676614318732 -150.560297964479 80.685013038490
-150.560297964479 1252.921131290421 3.371792686266
80.685013038490 3.371792686266 1831.916141479463
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.713069 -0.692549 -0.692549 0.672029
1 0 1 0 1.601061 0.905035 0.905035 -0.209008
1 0 0 1 0.065267 0.017543 0.017543 0.030182
2 2 0 0 -45.784349 -363.723814 -363.723814 681.663278
2 1 1 0 -4.228203 -36.378729 -36.378729 68.529256
2 1 0 1 0.402961 22.319074 22.319074 -44.235187
2 0 2 0 -36.775286 -179.829612 -179.829612 322.883939
2 0 1 1 0.312973 0.627152 0.627152 -0.941330
2 0 0 2 -39.166126 -23.779984 -23.779984 8.393842
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118495 0.433198 0.343163 -0.000007 0.000001 -0.000030
2 C -2.295428 0.507851 0.160251 -0.000067 -0.000095 -0.000003
3 C -0.935546 2.657183 0.096992 -0.000045 -0.000074 0.000063
4 N 1.661280 2.681265 -0.076411 -0.000021 -0.000097 0.000008
5 H 2.624815 4.319625 -0.124795 0.000113 0.000165 -0.000054
6 C 3.127941 0.518177 -0.201922 -0.000023 -0.000233 0.000003
7 O 5.415227 0.561063 -0.355685 0.000023 0.000040 0.000001
8 N 1.708190 -1.670726 -0.132706 -0.000000 -0.000039 -0.000054
9 H 2.692915 -3.302932 -0.215039 -0.000085 0.000127 0.000039
10 C -0.929037 -1.895798 0.042015 0.000069 -0.000049 -0.000010
11 O -1.910321 -3.974371 0.086000 0.000076 0.000186 0.000037
12 H -5.903618 2.332653 0.446034 0.000000 -0.000016 0.000019
13 H -5.717553 -0.619870 2.009784 0.000008 -0.000010 -0.000042
14 H -5.934237 -0.529476 -1.286156 0.000015 0.000037 0.000008
15 H -1.812441 4.500017 0.178658 -0.000056 0.000056 0.000016
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.32 |
----------------------------------------
| WALL | 0.21 | 188.28 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -454.29491637 -2.7D-07 0.00020 0.00005 0.00074 0.00228 13063.1
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 1.49756 -0.00002
2 Stretch 1 12 1.08899 -0.00001
3 Stretch 1 13 1.09034 -0.00003
4 Stretch 1 14 1.09052 -0.00003
5 Stretch 2 3 1.34633 -0.00003
6 Stretch 2 10 1.46445 -0.00005
7 Stretch 3 4 1.37730 0.00008
8 Stretch 3 15 1.08082 0.00008
9 Stretch 4 5 1.00613 0.00020
10 Stretch 4 6 1.38456 0.00005
11 Stretch 6 7 1.21332 0.00002
12 Stretch 6 8 1.38112 -0.00010
13 Stretch 8 9 1.00968 -0.00015
14 Stretch 8 10 1.40368 -0.00008
15 Stretch 10 11 1.21657 -0.00020
16 Bend 1 2 3 123.85501 0.00001
17 Bend 1 2 10 118.18951 0.00001
18 Bend 2 1 12 111.06761 0.00001
19 Bend 2 1 13 110.84214 0.00000
20 Bend 2 1 14 110.86056 -0.00001
21 Bend 2 3 4 122.87225 -0.00004
22 Bend 2 3 15 122.12413 0.00001
23 Bend 2 10 8 114.83489 0.00008
24 Bend 2 10 11 125.01015 -0.00005
25 Bend 3 2 10 117.95547 -0.00002
26 Bend 3 4 5 121.01728 0.00003
27 Bend 3 4 6 123.69908 -0.00005
28 Bend 4 3 15 115.00362 0.00004
29 Bend 4 6 7 123.15788 -0.00002
30 Bend 4 6 8 112.77775 -0.00001
31 Bend 5 4 6 115.28345 0.00002
32 Bend 6 8 9 115.82045 -0.00002
33 Bend 6 8 10 127.86045 0.00004
34 Bend 7 6 8 124.06437 0.00003
35 Bend 8 10 11 120.15495 -0.00003
36 Bend 9 8 10 116.31900 -0.00003
37 Bend 12 1 13 108.68596 0.00000
38 Bend 12 1 14 108.64330 -0.00000
39 Bend 13 1 14 106.59921 0.00000
40 Torsion 1 2 3 4 -179.87904 0.00002
41 Torsion 1 2 3 15 0.09612 0.00000
42 Torsion 1 2 10 8 179.86364 -0.00001
43 Torsion 1 2 10 11 -0.16384 -0.00002
44 Torsion 2 3 4 5 179.82279 -0.00002
45 Torsion 2 3 4 6 -0.01282 -0.00001
46 Torsion 2 10 8 6 0.05860 -0.00000
47 Torsion 2 10 8 9 179.94059 -0.00001
48 Torsion 3 2 1 12 -0.87596 -0.00001
49 Torsion 3 2 1 13 -121.80822 -0.00002
50 Torsion 3 2 1 14 120.01475 -0.00001
51 Torsion 3 2 10 8 -0.11398 -0.00001
52 Torsion 3 2 10 11 179.85854 -0.00002
53 Torsion 3 4 6 7 179.96115 0.00000
54 Torsion 3 4 6 8 -0.04688 0.00000
55 Torsion 4 3 2 10 0.09721 0.00002
56 Torsion 4 6 8 9 -179.86247 0.00001
57 Torsion 4 6 8 10 0.02002 0.00001
58 Torsion 5 4 3 15 -0.15400 -0.00001
59 Torsion 5 4 6 7 0.11696 0.00001
60 Torsion 5 4 6 8 -179.89107 0.00001
61 Torsion 6 4 3 15 -179.98961 0.00000
62 Torsion 6 8 10 11 -179.91537 0.00000
63 Torsion 7 6 8 9 0.12942 0.00001
64 Torsion 7 6 8 10 -179.98809 0.00000
65 Torsion 9 8 10 11 -0.03338 -0.00000
66 Torsion 10 2 1 12 179.14784 -0.00001
67 Torsion 10 2 1 13 58.21558 -0.00001
68 Torsion 10 2 1 14 -59.96145 -0.00001
69 Torsion 10 2 3 15 -179.92763 0.00000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52263E-06
Largest S eigenvalue : 8.01944E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 13028.8
Time prior to 1st pass: 13028.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949165012 -8.94D+02 7.56D-06 1.30D-06 13110.8
d= 0,ls=0.0,diis 2 -454.2949166656 -1.64D-07 2.86D-06 3.52D-07 13192.7
Total DFT energy = -454.294916665581
One electron energy = -1488.528016125429
Coulomb energy = 655.100566528572
Exchange-Corr. energy = -60.486867699862
Nuclear repulsion energy = 439.619400631137
Numeric. integr. density = 65.999948252020
Total iterative time = 163.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911800D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044172 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911565D+01
MO Center= -1.0D+00, -2.1D+00, 4.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047179 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439507D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559199 4 N s 89 0.457122 4 N s
97 0.058619 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438085D+01
MO Center= 9.0D-01, -8.8D-01, -7.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457103 8 N s
194 0.066760 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033507D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076048 6 C s 132 0.026752 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030183D+01
MO Center= -4.9D-01, -1.0D+00, 2.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452865 10 C s
233 0.063054 10 C s 229 0.029127 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025836D+01
MO Center= -5.0D-01, 1.4D+00, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565193 3 C s 60 0.452711 3 C s
68 0.056793 3 C s 64 0.032921 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020965D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452627 2 C s
39 0.057144 2 C s 43 -0.051873 2 C s
14 0.047232 1 C s 35 0.033901 2 C s
44 0.025211 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018609D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057050 1 C s 6 0.037570 1 C s
14 0.035358 1 C s 43 -0.035203 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091538D+00
MO Center= 1.6D+00, 8.9D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331575 7 O s 132 0.246563 6 C s
165 0.219833 7 O s 190 0.196494 8 N s
93 0.186576 4 N s 258 0.130363 11 O s
157 -0.114526 7 O s 136 0.111850 6 C s
128 -0.107245 6 C s 229 0.106694 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059829D+00
MO Center= -2.3D-01, -1.3D+00, 1.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409334 11 O s 262 0.298770 11 O s
229 0.212366 10 C s 161 -0.186045 7 O s
165 -0.147551 7 O s 254 -0.141821 11 O s
233 0.106632 10 C s 225 -0.096432 10 C s
253 -0.092087 11 O s 260 0.091766 11 O py
Vector 12 Occ=2.000000D+00 E=-9.922640D-01
MO Center= 1.0D+00, 7.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366070 4 N s 161 -0.281126 7 O s
165 -0.195794 7 O s 64 0.162745 3 C s
97 0.148908 4 N s 89 -0.123180 4 N s
190 0.122628 8 N s 258 -0.122283 11 O s
133 -0.121404 6 C px 129 -0.097778 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403502D-01
MO Center= 7.3D-01, -3.7D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.419909 8 N s 93 -0.227155 4 N s
194 0.195433 8 N s 258 -0.175929 11 O s
186 -0.143610 8 N s 97 -0.125235 4 N s
262 -0.116139 11 O s 134 -0.095375 6 C py
185 -0.094169 8 N s 230 0.086807 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306064D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335408 2 C s 64 0.226711 3 C s
6 0.195499 1 C s 14 0.139801 1 C s
93 -0.139597 4 N s 39 0.137248 2 C s
43 -0.129462 2 C s 31 -0.127772 2 C s
229 0.105525 10 C s 30 -0.086104 2 C s
Vector 15 Occ=2.000000D+00 E=-7.275914D-01
MO Center= -1.0D+00, 6.1D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309826 1 C s 64 -0.263757 3 C s
132 0.162144 6 C s 94 0.140570 4 N px
10 0.119309 1 C s 2 -0.114337 1 C s
161 -0.101228 7 O s 68 -0.099395 3 C s
36 -0.094758 2 C px 90 0.094850 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914627D-01
MO Center= -3.3D-01, 1.5D-01, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209867 10 C s 6 0.202095 1 C s
35 -0.120616 2 C s 64 0.113992 3 C s
95 0.113596 4 N py 190 0.112723 8 N s
191 0.111047 8 N px 215 0.110393 9 H s
231 -0.099297 10 C py 132 -0.094223 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756730D-01
MO Center= 5.9D-01, -9.2D-05, -3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234508 6 C s 229 -0.213403 10 C s
191 0.168230 8 N px 258 0.146712 11 O s
192 0.142824 8 N py 95 -0.134865 4 N py
64 0.129054 3 C s 262 0.126941 11 O s
118 -0.122744 5 H s 187 0.111421 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842254D-01
MO Center= -1.1D-01, 6.8D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218454 4 N px 35 0.198740 2 C s
65 -0.187349 3 C px 90 0.147980 4 N px
6 -0.137345 1 C s 61 -0.131718 3 C px
118 0.124061 5 H s 98 0.101126 4 N px
191 0.100378 8 N px 215 0.099473 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777874D-01
MO Center= -3.4D-02, 1.4D-01, 4.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165654 6 C py 230 0.164788 10 C px
95 -0.163216 4 N py 37 0.159485 2 C py
191 -0.143721 8 N px 130 0.114211 6 C py
91 -0.111815 4 N py 226 0.112008 10 C px
33 0.109567 2 C py 64 0.110005 3 C s
Vector 20 Occ=2.000000D+00 E=-5.337244D-01
MO Center= 4.0D-01, 3.5D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215441 8 N py 215 -0.176078 9 H s
66 0.148927 3 C py 188 0.147742 8 N py
313 0.136545 15 H s 214 -0.129234 9 H s
95 0.125484 4 N py 65 -0.110227 3 C px
118 0.109116 5 H s 312 0.109315 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948252D-01
MO Center= 7.3D-01, 1.1D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198290 6 C pz 96 0.173299 4 N pz
193 0.173858 8 N pz 197 0.142173 8 N pz
100 0.140316 4 N pz 131 0.131678 6 C pz
232 0.126588 10 C pz 164 0.123629 7 O pz
92 0.113819 4 N pz 189 0.114201 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854574D-01
MO Center= -9.2D-02, 1.1D-01, 9.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179556 11 O s 262 -0.179364 11 O s
66 0.171878 3 C py 260 0.166143 11 O py
229 0.146821 10 C s 313 0.139459 15 H s
62 0.125863 3 C py 165 -0.125165 7 O s
132 0.120467 6 C s 264 0.119554 11 O py
Vector 23 Occ=2.000000D+00 E=-4.548060D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299313 7 O px 165 0.291580 7 O s
161 0.227093 7 O s 158 0.215117 7 O px
133 -0.205659 6 C px 166 0.194977 7 O px
129 -0.140742 6 C px 14 0.137058 1 C s
132 -0.130418 6 C s 43 -0.116842 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414888D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243388 11 O s 260 0.233118 11 O py
231 -0.181051 10 C py 258 -0.173646 11 O s
256 0.167046 11 O py 264 0.150375 11 O py
259 0.146347 11 O px 8 0.130641 1 C py
227 -0.122903 10 C py 255 0.104172 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386173D-01
MO Center= -1.4D+00, -5.4D-02, 8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218328 1 C pz 5 0.155926 1 C pz
303 -0.150621 14 H s 293 0.148244 13 H s
13 0.137463 1 C pz 135 -0.129866 6 C pz
38 0.118148 2 C pz 164 -0.116660 7 O pz
302 -0.106429 14 H s 232 0.104476 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180630D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249239 1 C px 36 -0.239715 2 C px
3 0.171494 1 C px 32 -0.162593 2 C px
40 -0.139905 2 C px 11 0.138234 1 C px
35 0.108903 2 C s 94 -0.102387 4 N px
230 0.093349 10 C px 43 0.092520 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102752D-01
MO Center= -7.3D-01, -6.1D-01, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212294 11 O pz 232 0.200325 10 C pz
265 0.176675 11 O pz 96 -0.146736 4 N pz
257 0.144681 11 O pz 9 -0.143659 1 C pz
193 0.137618 8 N pz 228 0.134478 10 C pz
236 0.121579 10 C pz 100 -0.118513 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012404D-01
MO Center= -2.3D+00, 2.0D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245205 1 C py 283 0.218078 12 H s
4 0.176290 1 C py 282 0.154708 12 H s
12 0.151323 1 C py 231 0.131324 10 C py
284 0.122008 12 H s 37 -0.107955 2 C py
293 -0.107109 13 H s 259 -0.106051 11 O px
Vector 29 Occ=2.000000D+00 E=-3.717641D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209317 4 N pz 164 -0.201366 7 O pz
67 0.194559 3 C pz 100 0.180385 4 N pz
168 -0.168954 7 O pz 71 0.138795 3 C pz
92 0.137662 4 N pz 160 -0.137396 7 O pz
63 0.129050 3 C pz 135 -0.118814 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092188D-01
MO Center= 1.9D+00, -4.2D-02, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361363 7 O py 167 0.324116 7 O py
159 0.251026 7 O py 151 0.150273 6 C dxy
259 -0.130019 11 O px 190 0.129048 8 N s
263 -0.115966 11 O px 260 0.104917 11 O py
255 -0.090758 11 O px 264 0.089574 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009904D-01
MO Center= 7.9D-01, -9.2D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304395 8 N pz 197 0.281005 8 N pz
261 -0.239108 11 O pz 164 -0.215759 7 O pz
265 -0.209357 11 O pz 189 0.200972 8 N pz
168 -0.187736 7 O pz 257 -0.163310 11 O pz
160 -0.147567 7 O pz 201 0.075308 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809659D-01
MO Center= -2.0D-01, -1.4D+00, -5.0D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327284 11 O px 263 0.305716 11 O px
255 0.228000 11 O px 163 0.182789 7 O py
167 0.171408 7 O py 260 -0.154363 11 O py
264 -0.143432 11 O py 191 0.127810 8 N px
159 0.126477 7 O py 256 -0.106767 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558680D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243365 2 C pz 100 -0.228047 4 N pz
96 -0.226882 4 N pz 42 0.208271 2 C pz
71 0.163465 3 C pz 34 0.160415 2 C pz
67 0.160325 3 C pz 164 0.159564 7 O pz
92 -0.150696 4 N pz 168 0.146818 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.692484D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583344 2 C pz 75 -0.549627 3 C pz
71 -0.408260 3 C pz 236 0.281377 10 C pz
67 -0.264547 3 C pz 42 0.243523 2 C pz
104 0.223052 4 N pz 232 0.208207 10 C pz
17 -0.194087 1 C pz 265 -0.186642 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.467539D-02
MO Center= -8.9D-03, 2.9D+00, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.430693 1 C s 315 -2.393188 15 H s
237 1.648924 10 C s 74 1.519438 3 C py
43 -1.399558 2 C s 120 -1.056300 5 H s
44 0.988106 2 C px 72 0.611867 3 C s
239 0.605531 10 C py 73 -0.549949 3 C px
Vector 36 Occ=0.000000D+00 E=-5.701295D-03
MO Center= 8.9D-01, 2.0D-02, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.627153 2 C pz 139 0.534948 6 C pz
135 0.333533 6 C pz 75 -0.326341 3 C pz
240 -0.319638 10 C pz 236 -0.303635 10 C pz
168 -0.251098 7 O pz 131 0.220113 6 C pz
172 -0.214397 7 O pz 42 0.210753 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.208969D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.719331 1 C s 43 -4.963207 2 C s
237 2.684892 10 C s 285 -1.594224 12 H s
305 -1.222526 14 H s 295 -1.215710 13 H s
120 1.161506 5 H s 72 -1.045512 3 C s
239 0.901421 10 C py 44 0.836501 2 C px
Vector 38 Occ=0.000000D+00 E= 4.483270D-03
MO Center= 5.9D-01, -7.3D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.849735 2 C s 217 -1.645816 9 H s
315 1.638177 15 H s 101 1.478232 4 N s
14 -1.359515 1 C s 140 -1.355667 6 C s
44 -1.335504 2 C px 237 -1.108150 10 C s
285 1.099451 12 H s 238 0.850030 10 C px
Vector 39 Occ=0.000000D+00 E= 2.562127D-02
MO Center= -3.1D-01, 3.3D-01, -2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.827490 1 C s 43 -3.704852 2 C s
315 3.259907 15 H s 217 1.984475 9 H s
120 -1.891730 5 H s 72 -1.690543 3 C s
74 -1.614186 3 C py 305 -1.577680 14 H s
295 -1.411147 13 H s 198 1.193326 8 N s
Vector 40 Occ=0.000000D+00 E= 2.831461D-02
MO Center= -1.6D+00, 2.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.978025 13 H s 305 -1.922516 14 H s
75 1.129005 3 C pz 46 -0.984596 2 C pz
240 0.551279 10 C pz 143 0.545885 6 C pz
104 -0.428312 4 N pz 201 -0.334511 8 N pz
43 0.313166 2 C s 17 -0.309103 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.742038D-02
MO Center= -1.2D+00, 7.7D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.071310 1 C s 43 -10.026708 2 C s
237 4.986648 10 C s 44 3.237477 2 C px
315 3.134656 15 H s 285 -3.102643 12 H s
15 2.491304 1 C px 45 2.227715 2 C py
72 -2.056338 3 C s 101 -2.059355 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655376D-02
MO Center= -7.3D-01, 3.6D-01, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.373417 1 C s 285 4.081302 12 H s
43 -3.902939 2 C s 237 3.145669 10 C s
315 -2.436051 15 H s 44 2.313534 2 C px
198 -1.854989 8 N s 15 1.776579 1 C px
295 -1.604534 13 H s 305 -1.499170 14 H s
Vector 43 Occ=0.000000D+00 E= 5.322228D-02
MO Center= -1.2D+00, 1.8D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.188366 14 H s 295 3.166618 13 H s
46 1.738550 2 C pz 17 -1.727829 1 C pz
75 -1.307237 3 C pz 240 -0.999429 10 C pz
143 -0.980065 6 C pz 201 0.581251 8 N pz
104 0.401547 4 N pz 71 0.170305 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.811864D-02
MO Center= -4.5D-01, 2.9D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.542671 1 C pz 295 -1.296869 13 H s
75 1.281486 3 C pz 305 1.142217 14 H s
143 -0.958371 6 C pz 240 -0.831568 10 C pz
46 -0.824564 2 C pz 294 -0.360717 13 H s
304 0.341566 14 H s 201 0.331849 8 N pz
Vector 45 Occ=0.000000D+00 E= 7.215572D-02
MO Center= 5.1D-01, 2.9D-01, -2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.766780 15 H s 43 5.297914 2 C s
285 4.142644 12 H s 72 3.134505 3 C s
74 3.117085 3 C py 101 -2.794339 4 N s
141 -2.748050 6 C px 14 -2.323559 1 C s
44 -1.613508 2 C px 198 -1.551437 8 N s
Vector 46 Occ=0.000000D+00 E= 7.381209D-02
MO Center= -6.2D-01, 7.7D-01, 5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.108722 2 C s 14 -18.244977 1 C s
237 -8.589931 10 C s 44 -8.399545 2 C px
72 6.033286 3 C s 15 -4.905121 1 C px
73 3.170271 3 C px 45 -3.071814 2 C py
101 -3.085167 4 N s 140 2.898318 6 C s
Vector 47 Occ=0.000000D+00 E= 8.234113D-02
MO Center= -1.1D+00, 9.4D-01, 9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.692904 1 C s 43 -15.568166 2 C s
237 8.923003 10 C s 44 7.703641 2 C px
315 -7.625785 15 H s 74 7.163919 3 C py
15 5.498925 1 C px 239 5.221360 10 C py
140 -5.083094 6 C s 45 2.134120 2 C py
Vector 48 Occ=0.000000D+00 E= 9.325109D-02
MO Center= -5.7D-01, 1.8D+00, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.932405 6 C s 315 -4.880498 15 H s
74 4.509450 3 C py 73 -3.024068 3 C px
120 -2.791348 5 H s 101 -2.392407 4 N s
72 2.254419 3 C s 238 -1.930436 10 C px
237 1.858976 10 C s 44 1.687985 2 C px
Vector 49 Occ=0.000000D+00 E= 9.831033D-02
MO Center= -7.8D-01, 2.8D-01, 3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.935933 1 C pz 46 -1.081484 2 C pz
294 -1.021735 13 H s 304 0.991763 14 H s
295 -0.939396 13 H s 305 0.792395 14 H s
236 -0.446696 10 C pz 139 -0.408252 6 C pz
13 0.382611 1 C pz 201 0.381831 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085214D-01
MO Center= 7.0D-02, -4.2D-01, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.846713 8 N s 73 7.000141 3 C px
101 -7.022965 4 N s 43 5.534932 2 C s
14 -5.243228 1 C s 140 -5.228596 6 C s
237 -4.987850 10 C s 120 -4.129735 5 H s
45 4.082039 2 C py 217 3.175572 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127198D-01
MO Center= 7.8D-02, -5.2D-01, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.828857 14 H s 295 -2.749603 13 H s
240 2.677075 10 C pz 143 -1.675068 6 C pz
17 1.663623 1 C pz 46 -1.543444 2 C pz
75 0.899365 3 C pz 269 -0.450818 11 O pz
14 -0.359581 1 C s 238 0.306331 10 C px
Vector 52 Occ=0.000000D+00 E= 1.141603D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.098282 1 C s 43 -9.409139 2 C s
238 -6.315230 10 C px 285 -4.026136 12 H s
237 3.914237 10 C s 217 3.750950 9 H s
198 3.672771 8 N s 45 3.523378 2 C py
295 -2.599500 13 H s 305 -2.546978 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198550D-01
MO Center= 2.8D-01, 3.4D-01, 9.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.171759 1 C s 140 -7.485678 6 C s
73 6.149034 3 C px 237 4.638843 10 C s
141 4.303876 6 C px 142 -4.249128 6 C py
74 3.415265 3 C py 72 2.850489 3 C s
315 -2.681461 15 H s 266 -2.169614 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223338D-01
MO Center= -1.1D+00, 5.8D-01, 4.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.583003 1 C pz 295 -4.272339 13 H s
305 4.153724 14 H s 46 -1.453988 2 C pz
43 -1.175422 2 C s 143 1.159527 6 C pz
75 -0.921928 3 C pz 294 -0.843036 13 H s
304 0.833301 14 H s 104 -0.537705 4 N pz
Vector 55 Occ=0.000000D+00 E= 1.266692D-01
MO Center= -3.3D-01, -4.0D-01, 3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.518027 2 C s 14 -13.806557 1 C s
238 9.519953 10 C px 45 -9.231733 2 C py
44 -7.661673 2 C px 142 5.398543 6 C py
72 4.621666 3 C s 15 -4.337247 1 C px
285 -3.827162 12 H s 237 -3.250909 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334907D-01
MO Center= 1.5D-01, -2.0D-01, -1.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.380638 1 C s 140 -7.639266 6 C s
315 4.407907 15 H s 141 4.351168 6 C px
73 4.325393 3 C px 237 4.107144 10 C s
120 -3.541167 5 H s 238 3.378656 10 C px
16 -3.213252 1 C py 305 -2.989299 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417750D-01
MO Center= 8.6D-02, 8.8D-01, 6.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.858253 2 C s 14 -11.092608 1 C s
315 -8.829574 15 H s 72 8.676110 3 C s
74 5.495147 3 C py 103 -5.349736 4 N py
217 -4.145422 9 H s 68 -3.924554 3 C s
142 -3.657594 6 C py 285 3.456975 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442198D-01
MO Center= -9.9D-01, -4.6D-02, 7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.749290 2 C pz 240 -3.563996 10 C pz
75 -3.224280 3 C pz 17 -2.490369 1 C pz
143 0.722447 6 C pz 44 0.645809 2 C px
42 -0.449117 2 C pz 295 0.378921 13 H s
305 -0.353229 14 H s 43 -0.305292 2 C s
Vector 59 Occ=0.000000D+00 E= 1.532903D-01
MO Center= -1.4D+00, 4.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.454600 2 C s 14 11.742580 1 C s
140 7.785834 6 C s 285 -6.697609 12 H s
16 4.803659 1 C py 73 4.633158 3 C px
72 -4.437887 3 C s 315 3.914170 15 H s
101 -3.091714 4 N s 237 2.868051 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616429D-01
MO Center= -9.2D-01, 7.9D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.948303 2 C s 285 -6.975822 12 H s
315 6.573489 15 H s 74 -6.435271 3 C py
14 -5.727364 1 C s 140 -5.489424 6 C s
15 -4.892152 1 C px 142 -4.100981 6 C py
101 3.852443 4 N s 102 3.587975 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728562D-01
MO Center= -6.7D-01, -2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.877635 2 C s 14 -21.244303 1 C s
44 -11.430534 2 C px 237 -10.383978 10 C s
239 -6.742671 10 C py 15 -5.853134 1 C px
140 5.605639 6 C s 72 5.476553 3 C s
142 -5.425498 6 C py 74 -4.110121 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738474D-01
MO Center= -1.5D+00, 1.2D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.355765 14 H s 295 5.046983 13 H s
43 4.524670 2 C s 17 -4.108309 1 C pz
14 -3.770005 1 C s 44 -2.189098 2 C px
104 -2.022777 4 N pz 46 1.974213 2 C pz
237 -1.927066 10 C s 240 -1.866396 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810319D-01
MO Center= -5.0D-01, -1.3D-01, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.320672 1 C s 43 -11.332691 2 C s
238 8.749575 10 C px 45 7.232654 2 C py
198 -6.975051 8 N s 15 6.288988 1 C px
16 -5.879610 1 C py 237 5.201489 10 C s
285 5.121180 12 H s 142 -3.686723 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963769D-01
MO Center= -5.1D-01, 4.1D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.890083 2 C s 14 39.339922 1 C s
44 21.748848 2 C px 237 20.330260 10 C s
15 8.804507 1 C px 45 7.182318 2 C py
238 -6.714201 10 C px 72 -6.584614 3 C s
239 6.447264 10 C py 101 -5.124720 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980105D-01
MO Center= 4.7D-01, 4.5D-01, -2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.470032 4 N s 140 -7.489227 6 C s
198 6.913975 8 N s 14 -5.480388 1 C s
136 -5.169617 6 C s 73 -4.714336 3 C px
74 4.514812 3 C py 43 4.288904 2 C s
315 -4.194694 15 H s 39 3.161955 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999191D-01
MO Center= -1.2D+00, 9.1D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.771858 1 C s 43 -4.773285 2 C s
44 2.557909 2 C px 237 2.501254 10 C s
294 -2.301889 13 H s 304 2.204827 14 H s
75 -2.034704 3 C pz 240 1.791841 10 C pz
104 1.647329 4 N pz 201 -1.574032 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055825D-01
MO Center= -1.4D+00, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.238514 1 C s 43 -67.194787 2 C s
237 31.618051 10 C s 44 29.006152 2 C px
15 14.752376 1 C px 72 -14.206077 3 C s
45 13.240922 2 C py 140 -11.538064 6 C s
239 5.278524 10 C py 199 5.134377 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117906D-01
MO Center= -1.5D-02, 2.6D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.936889 6 C s 14 15.014607 1 C s
238 11.406525 10 C px 73 9.857748 3 C px
237 7.331860 10 C s 72 6.662639 3 C s
15 6.156947 1 C px 198 -6.082219 8 N s
74 5.919003 3 C py 102 5.648276 4 N px
Vector 69 Occ=0.000000D+00 E= 2.127034D-01
MO Center= 8.7D-01, -1.2D-01, -7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.054271 8 N pz 46 2.620008 2 C pz
104 2.394694 4 N pz 240 -2.373278 10 C pz
14 -2.079313 1 C s 143 -2.054673 6 C pz
75 -1.838178 3 C pz 295 1.572077 13 H s
305 -1.384130 14 H s 140 1.342217 6 C s
Vector 70 Occ=0.000000D+00 E= 2.345261D-01
MO Center= 3.2D-02, 7.7D-01, 8.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.784945 1 C s 43 -20.348120 2 C s
140 -17.178139 6 C s 73 8.501994 3 C px
44 6.740503 2 C px 45 6.744538 2 C py
15 6.603370 1 C px 72 -6.217632 3 C s
198 6.112646 8 N s 315 5.940601 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409773D-01
MO Center= 1.0D-01, 9.9D-02, 7.3D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.058315 4 N s 74 5.871783 3 C py
315 -5.295924 15 H s 14 -4.966640 1 C s
73 -4.852976 3 C px 136 -3.994628 6 C s
45 -3.590726 2 C py 238 -2.399339 10 C px
198 2.179938 8 N s 233 -1.825695 10 C s
Vector 72 Occ=0.000000D+00 E= 2.438000D-01
MO Center= -4.9D-01, -1.3D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.648352 1 C s 43 -21.512574 2 C s
73 8.446636 3 C px 44 7.722597 2 C px
45 7.644140 2 C py 237 7.316926 10 C s
140 -6.561408 6 C s 200 -6.434363 8 N py
15 6.357877 1 C px 238 -5.966459 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610028D-01
MO Center= -8.3D-02, 3.7D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.956956 2 C s 14 -12.529782 1 C s
140 -8.727061 6 C s 238 6.770568 10 C px
198 -5.856826 8 N s 237 -5.679897 10 C s
74 -5.398403 3 C py 44 -4.591683 2 C px
285 4.286663 12 H s 72 3.839260 3 C s
Vector 74 Occ=0.000000D+00 E= 2.630996D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.264000 2 C pz 240 -2.000166 10 C pz
172 1.897678 7 O pz 143 -1.842077 6 C pz
17 -1.540940 1 C pz 295 1.272872 13 H s
269 1.243106 11 O pz 305 -1.225169 14 H s
201 1.058800 8 N pz 168 -0.497719 7 O pz
Vector 75 Occ=0.000000D+00 E= 2.714831D-01
MO Center= 6.8D-01, -2.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.683604 2 C s 14 -15.163149 1 C s
44 -12.208603 2 C px 198 9.803827 8 N s
237 -9.464276 10 C s 238 6.944301 10 C px
45 -6.452676 2 C py 101 -6.307535 4 N s
140 -5.597186 6 C s 73 5.092365 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865879D-01
MO Center= 8.6D-01, 7.0D-01, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.234846 4 N s 198 -10.027392 8 N s
238 6.924692 10 C px 74 -6.190147 3 C py
72 -6.066194 3 C s 73 -5.356328 3 C px
315 5.206980 15 H s 43 -4.448303 2 C s
102 -3.622933 4 N px 103 3.638442 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982405D-01
MO Center= 5.0D-01, 8.5D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.982919 8 N s 74 -13.317599 3 C py
315 11.140312 15 H s 14 -9.608240 1 C s
103 8.755582 4 N py 237 -7.844719 10 C s
238 -6.011460 10 C px 45 4.823401 2 C py
119 -4.519340 5 H s 142 4.345554 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031773D-01
MO Center= -4.6D-01, -8.2D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.237216 1 C s 238 8.953399 10 C px
198 -6.721218 8 N s 74 5.829820 3 C py
216 5.332970 9 H s 200 4.837018 8 N py
237 4.699278 10 C s 15 4.625743 1 C px
239 4.524538 10 C py 199 -4.420887 8 N px
Vector 79 Occ=0.000000D+00 E= 3.043374D-01
MO Center= -2.1D-01, -1.3D+00, 5.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.021423 3 C px 140 -9.942080 6 C s
14 9.596847 1 C s 101 -8.440671 4 N s
45 7.969591 2 C py 233 -6.057852 10 C s
239 -6.044752 10 C py 136 -5.760565 6 C s
200 5.549337 8 N py 141 5.336120 6 C px
Vector 80 Occ=0.000000D+00 E= 3.178900D-01
MO Center= 1.4D-01, -9.8D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.174473 2 C px 240 -4.427321 10 C pz
43 -3.915173 2 C s 101 -3.781462 4 N s
140 -3.272060 6 C s 14 2.959369 1 C s
46 2.869555 2 C pz 10 -2.788357 1 C s
103 -2.449383 4 N py 269 2.308424 11 O pz
Vector 81 Occ=0.000000D+00 E= 3.185842D-01
MO Center= -2.4D-01, 4.2D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.439224 2 C px 43 -8.754488 2 C s
101 -7.056519 4 N s 140 -5.972982 6 C s
14 5.813517 1 C s 10 -5.457602 1 C s
103 -5.158956 4 N py 119 4.768985 5 H s
15 4.399140 1 C px 237 3.944915 10 C s
Vector 82 Occ=0.000000D+00 E= 3.284202D-01
MO Center= 1.4D-01, 1.4D-01, 8.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.337149 1 C s 43 -16.748612 2 C s
237 9.307520 10 C s 142 7.854742 6 C py
199 6.497877 8 N px 72 -5.532408 3 C s
102 -5.240022 4 N px 39 -4.344021 2 C s
10 3.871160 1 C s 103 -3.844570 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412425D-01
MO Center= 1.2D+00, -8.8D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.530881 1 C s 140 -25.911970 6 C s
43 -22.484610 2 C s 44 19.545615 2 C px
237 18.441842 10 C s 141 11.133071 6 C px
15 6.633079 1 C px 45 5.569233 2 C py
39 -4.451712 2 C s 238 4.238904 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575302D-01
MO Center= 3.3D-01, -1.0D-01, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.902877 2 C s 14 -15.159806 1 C s
238 12.180209 10 C px 72 7.971657 3 C s
140 -6.664551 6 C s 102 5.813070 4 N px
44 -5.742710 2 C px 200 5.439578 8 N py
169 -5.327796 7 O s 74 5.204876 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645332D-01
MO Center= -5.0D-01, -4.6D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.912890 11 O s 74 7.751540 3 C py
200 -7.131385 8 N py 14 6.783120 1 C s
198 5.648992 8 N s 103 -5.533432 4 N py
45 -5.488022 2 C py 216 -5.356867 9 H s
237 5.002835 10 C s 142 4.925058 6 C py
Vector 86 Occ=0.000000D+00 E= 3.702125D-01
MO Center= 1.5D-01, -3.0D-01, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.392196 2 C s 14 -14.904700 1 C s
103 -9.739811 4 N py 44 -9.375155 2 C px
200 -8.328198 8 N py 237 -7.867398 10 C s
45 -6.548843 2 C py 238 6.201654 10 C px
72 5.746610 3 C s 198 -5.350126 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959318D-01
MO Center= 2.5D-01, -2.4D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.173765 2 C s 74 -6.937794 3 C py
169 -5.990770 7 O s 73 5.658941 3 C px
315 5.548522 15 H s 44 -5.368462 2 C px
239 -5.055390 10 C py 266 -4.628838 11 O s
198 3.861025 8 N s 39 -3.709195 2 C s
Vector 88 Occ=0.000000D+00 E= 4.206912D-01
MO Center= 3.0D-01, -4.3D-01, -8.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.557358 2 C s 14 37.123609 1 C s
44 17.643375 2 C px 237 16.722621 10 C s
169 10.663475 7 O s 72 -9.664036 3 C s
15 8.123448 1 C px 140 -7.870686 6 C s
45 6.724375 2 C py 266 -5.930385 11 O s
Vector 89 Occ=0.000000D+00 E= 4.237393D-01
MO Center= -2.0D+00, 5.1D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.185813 1 C pz 43 -2.710014 2 C s
14 2.293936 1 C s 305 2.085351 14 H s
295 -2.004355 13 H s 304 1.913177 14 H s
294 -1.875351 13 H s 46 -1.282254 2 C pz
44 1.137491 2 C px 237 1.045875 10 C s
Vector 90 Occ=0.000000D+00 E= 4.478504D-01
MO Center= -7.2D-01, 4.4D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.136831 2 C s 14 -9.507715 1 C s
233 8.843895 10 C s 68 -8.737652 3 C s
72 6.634992 3 C s 101 6.453172 4 N s
198 -5.588831 8 N s 39 5.371185 2 C s
44 -5.280621 2 C px 103 -4.836815 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539514D-01
MO Center= -1.1D+00, -2.0D-01, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.316910 1 C s 43 -47.252154 2 C s
237 23.372434 10 C s 44 20.376406 2 C px
140 -11.928224 6 C s 15 11.349131 1 C px
45 10.831274 2 C py 39 9.419953 2 C s
72 -7.861896 3 C s 68 -7.183906 3 C s
Vector 92 Occ=0.000000D+00 E= 4.618934D-01
MO Center= 6.3D-01, 2.3D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.389355 3 C s 199 7.653292 8 N px
233 7.235986 10 C s 10 -5.535242 1 C s
102 4.419231 4 N px 73 4.241451 3 C px
119 -3.953694 5 H s 266 3.925353 11 O s
40 -3.753351 2 C px 216 -3.563114 9 H s
Vector 93 Occ=0.000000D+00 E= 4.710564D-01
MO Center= -1.1D+00, 4.3D-01, 6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.945619 1 C pz 295 -1.438657 13 H s
305 1.330535 14 H s 43 1.031906 2 C s
294 -0.956381 13 H s 304 0.932673 14 H s
14 -0.900818 1 C s 75 -0.795909 3 C pz
13 -0.683566 1 C pz 293 0.594340 13 H s
Vector 94 Occ=0.000000D+00 E= 4.877817D-01
MO Center= -2.0D+00, 8.4D-03, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.953213 1 C s 43 -12.321372 2 C s
136 -6.784390 6 C s 238 -6.783445 10 C px
266 -5.786709 11 O s 237 5.224324 10 C s
233 4.939339 10 C s 16 4.653080 1 C py
44 4.460769 2 C px 285 -4.376820 12 H s
Vector 95 Occ=0.000000D+00 E= 5.080135D-01
MO Center= -6.5D-01, 2.6D-01, 7.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.813328 2 C s 39 6.265573 2 C s
102 3.930609 4 N px 140 -3.924354 6 C s
238 3.892302 10 C px 73 3.754502 3 C px
69 3.580274 3 C px 44 -3.233803 2 C px
101 -3.212979 4 N s 41 2.998910 2 C py
Vector 96 Occ=0.000000D+00 E= 5.182596D-01
MO Center= -1.8D+00, 7.6D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.332937 2 C pz 17 -2.373524 1 C pz
13 2.312037 1 C pz 305 -2.097227 14 H s
295 2.079440 13 H s 240 -1.664749 10 C pz
304 1.582755 14 H s 294 -1.407380 13 H s
75 -0.878578 3 C pz 42 -0.863483 2 C pz
Vector 97 Occ=0.000000D+00 E= 5.238208D-01
MO Center= -9.5D-01, 1.2D+00, 4.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.771353 3 C pz 304 1.420985 14 H s
294 -1.323648 13 H s 75 -1.129822 3 C pz
13 0.861483 1 C pz 43 0.848617 2 C s
14 -0.762546 1 C s 67 -0.741004 3 C pz
143 0.741335 6 C pz 17 0.610340 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.301211D-01
MO Center= -4.7D-01, 1.1D-01, 1.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.073786 2 C s 14 -18.617424 1 C s
44 -11.705464 2 C px 136 -10.029732 6 C s
237 -9.021030 10 C s 45 -6.758502 2 C py
200 6.563592 8 N py 140 -6.520543 6 C s
101 6.464302 4 N s 198 6.450785 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362160D-01
MO Center= -5.4D-01, 8.8D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.418965 10 C s 73 -9.081263 3 C px
101 8.552515 4 N s 140 7.858668 6 C s
68 -7.470199 3 C s 198 -7.315877 8 N s
136 6.213005 6 C s 314 -4.916655 15 H s
45 -4.726906 2 C py 103 4.655211 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573943D-01
MO Center= -2.2D+00, 7.9D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.416778 2 C s 10 -19.186401 1 C s
14 -19.018940 1 C s 237 -10.091396 10 C s
44 -8.164345 2 C px 101 -6.126723 4 N s
72 6.059922 3 C s 6 5.981218 1 C s
68 5.056278 3 C s 239 -4.844111 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659787D-01
MO Center= -2.2D-01, -1.2D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.036802 2 C s 14 -11.693040 1 C s
101 -10.024744 4 N s 44 -9.437918 2 C px
198 -8.677023 8 N s 238 7.807538 10 C px
68 6.342625 3 C s 72 6.273590 3 C s
233 5.858776 10 C s 200 5.596336 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734510D-01
MO Center= -7.9D-01, -3.8D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.086724 1 C pz 295 2.033562 13 H s
305 -1.938528 14 H s 304 1.442875 14 H s
236 1.370432 10 C pz 294 -1.222152 13 H s
46 -1.136082 2 C pz 139 -1.068849 6 C pz
17 -0.796423 1 C pz 28 -0.739755 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.839169D-01
MO Center= -4.8D-01, -6.4D-02, 2.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.454382 1 C pz 46 -1.616302 2 C pz
139 1.578876 6 C pz 304 1.465418 14 H s
294 -1.451185 13 H s 305 -1.306581 14 H s
295 1.268199 13 H s 75 0.936313 3 C pz
240 0.932068 10 C pz 303 0.872277 14 H s
Vector 104 Occ=0.000000D+00 E= 5.916894D-01
MO Center= -1.3D+00, -1.3D-01, 9.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.223002 10 C s 198 -8.022001 8 N s
39 -6.933687 2 C s 12 3.346296 1 C py
136 3.248089 6 C s 238 2.942826 10 C px
229 -2.839579 10 C s 194 -2.656940 8 N s
140 2.259776 6 C s 284 -2.121273 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002422D-01
MO Center= -7.8D-01, 1.7D+00, 7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.081742 3 C s 74 10.624416 3 C py
101 -8.376404 4 N s 14 7.711019 1 C s
237 7.744120 10 C s 43 -7.205449 2 C s
140 7.241248 6 C s 314 -6.901119 15 H s
315 -6.391864 15 H s 136 5.480604 6 C s
Vector 106 Occ=0.000000D+00 E= 6.114356D-01
MO Center= 1.9D-01, 2.1D-01, 1.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.493299 10 C pz 139 1.211928 6 C pz
42 -0.791246 2 C pz 43 -0.783200 2 C s
14 0.750875 1 C s 154 0.657216 6 C dyz
104 -0.637270 4 N pz 136 0.573846 6 C s
201 -0.548599 8 N pz 84 -0.515491 3 C dxz
Vector 107 Occ=0.000000D+00 E= 6.141355D-01
MO Center= -4.9D-01, 1.1D-01, 3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.766499 6 C s 14 15.495918 1 C s
43 -15.488994 2 C s 39 -9.674044 2 C s
198 -8.198873 8 N s 237 7.883194 10 C s
10 7.228071 1 C s 45 6.297525 2 C py
101 -5.771391 4 N s 44 5.335472 2 C px
Vector 108 Occ=0.000000D+00 E= 6.237005D-01
MO Center= -8.1D-01, 3.3D-01, 4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.056385 2 C pz 42 -1.861268 2 C pz
236 1.195721 10 C pz 17 -0.916272 1 C pz
240 -0.810136 10 C pz 13 0.797060 1 C pz
75 -0.792459 3 C pz 249 -0.603819 10 C dxz
154 -0.584229 6 C dyz 38 0.531514 2 C pz
Vector 109 Occ=0.000000D+00 E= 6.323645D-01
MO Center= 8.4D-01, 4.8D-01, -3.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.604948 2 C s 14 -13.949897 1 C s
199 -8.465290 8 N px 136 -8.388905 6 C s
102 7.732101 4 N px 237 -7.366223 10 C s
142 -7.239383 6 C py 44 -7.149393 2 C px
72 6.938149 3 C s 198 -5.867282 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414460D-01
MO Center= 7.4D-01, 2.6D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.444478 6 C s 39 9.945983 2 C s
10 -9.838255 1 C s 14 -8.256537 1 C s
140 7.703381 6 C s 169 -5.748933 7 O s
132 -5.619881 6 C s 238 -4.109069 10 C px
200 -3.552083 8 N py 304 3.403305 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568637D-01
MO Center= 1.6D-01, 1.2D-01, -9.0D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.226937 10 C s 43 12.681720 2 C s
68 9.007765 3 C s 101 -7.959030 4 N s
238 7.037312 10 C px 72 4.998744 3 C s
198 -4.519064 8 N s 229 -4.414979 10 C s
44 -4.382482 2 C px 199 4.146563 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692701D-01
MO Center= -5.9D-01, -2.7D-01, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.415158 2 C s 10 9.337474 1 C s
266 -6.378484 11 O s 74 5.815389 3 C py
233 5.831100 10 C s 40 4.736887 2 C px
45 -4.006617 2 C py 68 3.940454 3 C s
234 -3.769232 10 C px 314 -3.640386 15 H s
Vector 113 Occ=0.000000D+00 E= 6.843059D-01
MO Center= -5.2D-01, -1.2D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.543228 10 C s 39 11.045426 2 C s
14 -7.029615 1 C s 200 6.680833 8 N py
44 6.596651 2 C px 103 6.255517 4 N py
119 -5.711604 5 H s 140 -5.101381 6 C s
40 4.887838 2 C px 216 4.878513 9 H s
Vector 114 Occ=0.000000D+00 E= 6.913229D-01
MO Center= 4.2D-01, 9.1D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.542112 2 C pz 13 -1.324363 1 C pz
104 -1.058602 4 N pz 75 0.908729 3 C pz
304 -0.879485 14 H s 39 -0.859096 2 C s
233 0.851523 10 C s 126 0.754524 5 H pz
46 -0.715553 2 C pz 103 -0.548952 4 N py
Vector 115 Occ=0.000000D+00 E= 6.962783D-01
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.393639 8 N py 216 7.861877 9 H s
68 7.326663 3 C s 238 6.719181 10 C px
103 6.619309 4 N py 119 -6.201542 5 H s
10 -5.671737 1 C s 101 5.595390 4 N s
44 -5.554004 2 C px 198 -5.194020 8 N s
Vector 116 Occ=0.000000D+00 E= 7.109154D-01
MO Center= 3.1D-01, -6.0D-01, -6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -1.946386 8 N s 46 1.832953 2 C pz
201 1.715873 8 N pz 240 -1.550219 10 C pz
68 1.101514 3 C s 39 -1.074854 2 C s
139 -1.036051 6 C pz 140 1.032291 6 C s
17 -0.966080 1 C pz 13 0.949365 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.122100D-01
MO Center= 3.4D-01, -1.2D-01, -1.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.643030 8 N s 39 7.792314 2 C s
140 -6.413209 6 C s 68 -5.528479 3 C s
41 5.364019 2 C py 101 -5.389816 4 N s
97 -4.690817 4 N s 70 4.623265 3 C py
10 -3.942449 1 C s 138 3.799240 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351366D-01
MO Center= 7.6D-01, 2.7D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.724491 1 C s 43 -18.345594 2 C s
140 -13.651684 6 C s 237 12.866653 10 C s
44 11.246459 2 C px 198 -6.657313 8 N s
101 6.364634 4 N s 233 6.343481 10 C s
15 5.369237 1 C px 68 5.356322 3 C s
Vector 119 Occ=0.000000D+00 E= 7.512113D-01
MO Center= 8.6D-02, -6.4D-02, -7.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.078149 2 C s 68 -12.743571 3 C s
43 12.263646 2 C s 198 -7.503825 8 N s
40 7.398181 2 C px 103 -7.385168 4 N py
97 6.869247 4 N s 235 -6.712094 10 C py
72 5.879301 3 C s 74 5.756241 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710395D-01
MO Center= 3.9D-01, 8.5D-03, -2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.225735 2 C pz 201 1.145605 8 N pz
240 -1.077720 10 C pz 17 -1.066653 1 C pz
154 0.971549 6 C dyz 236 -0.803486 10 C pz
295 0.788224 13 H s 305 -0.790348 14 H s
251 0.671945 10 C dyz 71 -0.656898 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.778625D-01
MO Center= 3.4D-01, 1.2D+00, -1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.096285 4 N pz 100 -1.156064 4 N pz
42 1.101761 2 C pz 75 -1.062827 3 C pz
71 -1.026121 3 C pz 143 -0.898112 6 C pz
236 -0.755563 10 C pz 13 -0.740436 1 C pz
201 0.729367 8 N pz 96 0.680177 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918706D-01
MO Center= 4.6D-01, 6.4D-01, -2.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.425432 8 N s 101 14.267063 4 N s
68 -9.876085 3 C s 103 -8.780122 4 N py
97 -8.130160 4 N s 233 5.925968 10 C s
45 -5.845983 2 C py 199 5.409290 8 N px
119 5.355429 5 H s 70 5.233668 3 C py
Vector 123 Occ=0.000000D+00 E= 8.106707D-01
MO Center= 1.4D-01, -3.3D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.994097 1 C s 43 -4.294094 2 C s
10 -2.588213 1 C s 39 2.404024 2 C s
44 2.208567 2 C px 101 -2.134984 4 N s
237 2.098298 10 C s 97 1.697098 4 N s
233 -1.632107 10 C s 40 -1.495273 2 C px
Vector 124 Occ=0.000000D+00 E= 8.120948D-01
MO Center= -2.1D-01, 4.7D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.180354 1 C s 43 -16.126127 2 C s
39 9.661455 2 C s 10 -9.526859 1 C s
44 8.306198 2 C px 237 8.165693 10 C s
101 -7.720192 4 N s 97 6.231904 4 N s
233 -6.030496 10 C s 136 -5.552165 6 C s
Vector 125 Occ=0.000000D+00 E= 8.337078D-01
MO Center= -1.6D+00, 2.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.779627 2 C pz 249 0.744881 10 C dxz
84 0.739502 3 C dxz 233 -0.726717 10 C s
86 0.613198 3 C dyz 152 0.565370 6 C dxz
310 -0.521459 14 H py 101 -0.504493 4 N s
300 0.501344 13 H py 291 -0.496737 12 H pz
Vector 126 Occ=0.000000D+00 E= 8.407275D-01
MO Center= -2.4D-01, 1.2D-01, 1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.343958 2 C s 233 -10.788443 10 C s
140 -6.278328 6 C s 14 6.240950 1 C s
10 -4.892080 1 C s 97 4.633342 4 N s
73 4.285647 3 C px 41 -3.864158 2 C py
169 -3.823676 7 O s 200 3.811880 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584718D-01
MO Center= -2.8D-01, 6.0D-01, 2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.870465 1 C s 69 -6.947585 3 C px
39 -6.534645 2 C s 138 5.984935 6 C py
234 5.544943 10 C px 198 5.483784 8 N s
41 -5.014859 2 C py 98 -4.539426 4 N px
40 4.179682 2 C px 43 4.072604 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931638D-01
MO Center= -6.9D-01, 2.5D-01, 2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.915446 6 C dxz 100 0.880988 4 N pz
194 -0.754905 8 N s 10 0.648205 1 C s
249 -0.645207 10 C dxz 104 -0.636583 4 N pz
84 -0.611820 3 C dxz 291 -0.533683 12 H pz
14 -0.512129 1 C s 143 0.392090 6 C pz
Vector 129 Occ=0.000000D+00 E= 9.024393D-01
MO Center= 1.1D-01, -1.1D-01, 4.8D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.873125 8 N s 10 8.532240 1 C s
97 7.838077 4 N s 266 6.020093 11 O s
262 5.603782 11 O s 235 5.555582 10 C py
233 -4.972823 10 C s 39 -4.570083 2 C s
138 -4.441058 6 C py 234 4.219873 10 C px
Vector 130 Occ=0.000000D+00 E= 9.174990D-01
MO Center= -4.0D-01, -9.4D-02, 2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.305213 8 N s 14 5.955199 1 C s
138 4.501964 6 C py 43 -4.199762 2 C s
237 4.029715 10 C s 97 -3.666125 4 N s
233 -3.633332 10 C s 40 3.509172 2 C px
234 -3.454837 10 C px 199 3.103385 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470927D-01
MO Center= 8.7D-02, -2.7D-01, -8.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.264837 1 C s 43 -12.965880 2 C s
194 12.341003 8 N s 39 -9.784852 2 C s
234 -8.786453 10 C px 136 -7.671101 6 C s
137 7.513148 6 C px 140 -6.909730 6 C s
44 6.874999 2 C px 10 6.683718 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674325D-01
MO Center= -1.2D+00, 5.2D-01, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.929242 2 C pz 71 -1.517123 3 C pz
86 1.303793 3 C dyz 100 1.096446 4 N pz
236 -0.822829 10 C pz 13 -0.809690 1 C pz
197 0.580493 8 N pz 303 -0.572838 14 H s
293 0.569106 13 H s 17 0.537273 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926465D-01
MO Center= -8.5D-02, 2.4D-01, 1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.002446 8 N pz 71 1.316938 3 C pz
154 1.308651 6 C dyz 100 -1.100208 4 N pz
13 0.931385 1 C pz 28 -0.899887 1 C dyz
249 -0.897428 10 C dxz 321 -0.798554 15 H pz
68 0.753867 3 C s 303 0.745007 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990573D-01
MO Center= -5.9D-01, 7.0D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.915848 3 C s 97 -10.877503 4 N s
40 -9.385984 2 C px 39 -6.604583 2 C s
234 5.668826 10 C px 41 -5.228767 2 C py
43 5.033137 2 C s 70 -4.948076 3 C py
14 -4.173064 1 C s 169 -4.035438 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019220D+00
MO Center= -6.4D-01, 4.0D-01, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.319781 10 C s 10 -8.187476 1 C s
97 -6.868826 4 N s 40 -6.686899 2 C px
136 6.568084 6 C s 69 6.340578 3 C px
41 6.221657 2 C py 68 5.715161 3 C s
235 4.308167 10 C py 102 3.339208 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047011D+00
MO Center= -7.5D-01, 8.3D-02, 7.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.587356 2 C px 10 3.379772 1 C s
233 -2.983400 10 C s 194 2.363966 8 N s
68 -2.279448 3 C s 235 -1.950427 10 C py
39 1.630751 2 C s 251 1.602880 10 C dyz
42 -1.516489 2 C pz 70 1.498674 3 C py
Vector 137 Occ=0.000000D+00 E= 1.048690D+00
MO Center= -1.1D+00, -1.1D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.564738 2 C px 10 8.931561 1 C s
233 -7.736384 10 C s 194 6.284816 8 N s
68 -5.741552 3 C s 235 -4.830796 10 C py
39 4.037948 2 C s 70 4.046115 3 C py
43 -3.584026 2 C s 169 3.429656 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066572D+00
MO Center= 2.7D-01, -2.2D-01, -1.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.772935 1 C pz 100 -1.449254 4 N pz
42 -1.198849 2 C pz 197 -1.103460 8 N pz
168 1.015820 7 O pz 265 0.972916 11 O pz
71 0.858148 3 C pz 172 -0.844377 7 O pz
139 0.837684 6 C pz 152 -0.824962 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094600D+00
MO Center= 4.0D-01, 3.7D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.535988 3 C s 40 -6.468981 2 C px
266 6.032256 11 O s 10 -5.769045 1 C s
70 -5.648752 3 C py 39 -5.487935 2 C s
169 -5.224035 7 O s 238 5.085386 10 C px
140 -4.864821 6 C s 235 4.849190 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105574D+00
MO Center= 3.6D-01, -6.2D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.282816 6 C s 39 -5.954187 2 C s
235 4.208241 10 C py 266 3.425420 11 O s
169 -3.007188 7 O s 141 2.629062 6 C px
196 -2.367772 8 N py 140 -2.337052 6 C s
239 2.226825 10 C py 41 2.173195 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109938D+00
MO Center= -8.6D-01, 1.5D-01, 3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.289782 1 C pz 293 -1.509728 13 H s
303 1.493341 14 H s 100 1.404066 4 N pz
28 -1.329302 1 C dyz 17 -1.068360 1 C pz
265 0.902328 11 O pz 240 0.870986 10 C pz
152 0.843845 6 C dxz 86 -0.803843 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116924D+00
MO Center= 6.3D-01, 2.5D-01, -4.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.535711 10 C s 39 -8.094011 2 C s
235 4.395588 10 C py 40 -4.233913 2 C px
41 4.005751 2 C py 43 -3.736423 2 C s
262 -3.308419 11 O s 10 -3.239705 1 C s
165 2.819940 7 O s 198 -2.654504 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123550D+00
MO Center= -2.1D-02, 6.3D-01, 8.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.167939 1 C pz 168 -1.097977 7 O pz
84 1.058438 3 C dxz 100 -1.035266 4 N pz
26 1.013805 1 C dxz 86 -0.930052 3 C dyz
42 -0.846901 2 C pz 46 0.788791 2 C pz
304 0.778841 14 H s 294 -0.747689 13 H s
Vector 144 Occ=0.000000D+00 E= 1.135474D+00
MO Center= -4.9D-02, -2.1D-01, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.493805 3 C s 43 6.422475 2 C s
41 -5.845372 2 C py 233 -5.723708 10 C s
39 -5.242314 2 C s 235 -5.202930 10 C py
70 -4.767407 3 C py 136 4.434657 6 C s
14 -4.125057 1 C s 99 4.018219 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140531D+00
MO Center= -1.9D-01, -1.0D+00, 4.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.341582 10 C s 136 9.207608 6 C s
194 -8.384013 8 N s 97 -8.102231 4 N s
266 -5.191533 11 O s 39 -4.898254 2 C s
137 -4.517396 6 C px 196 -3.651714 8 N py
43 3.529892 2 C s 41 3.474114 2 C py
Vector 146 Occ=0.000000D+00 E= 1.172377D+00
MO Center= 1.1D+00, 7.7D-02, -6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.433453 7 O pz 240 -1.337051 10 C pz
197 1.302041 8 N pz 139 -1.197002 6 C pz
46 1.165097 2 C pz 13 0.990632 1 C pz
172 -0.977498 7 O pz 100 0.957199 4 N pz
143 0.924103 6 C pz 249 -0.781901 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180151D+00
MO Center= 1.1D+00, 4.1D-02, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.212607 2 C s 43 5.443188 2 C s
41 5.087823 2 C py 233 -4.412416 10 C s
194 4.340920 8 N s 69 4.225054 3 C px
73 3.662170 3 C px 169 -3.616046 7 O s
142 -3.455169 6 C py 102 3.345510 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189931D+00
MO Center= -6.4D-01, 2.9D-01, 9.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.021061 1 C s 43 -19.354152 2 C s
136 -9.654673 6 C s 237 8.854368 10 C s
39 8.722926 2 C s 44 8.106401 2 C px
10 7.710204 1 C s 97 7.516259 4 N s
165 6.949126 7 O s 233 -6.689355 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190452D+00
MO Center= -1.0D+00, -1.1D+00, 3.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.366549 1 C s 43 -4.329372 2 C s
13 2.473756 1 C pz 237 2.006452 10 C s
44 1.895428 2 C px 136 -1.903713 6 C s
97 1.750727 4 N s 39 1.662127 2 C s
10 1.626661 1 C s 42 -1.629468 2 C pz
Vector 150 Occ=0.000000D+00 E= 1.216376D+00
MO Center= -1.8D-01, 3.2D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.450730 2 C s 14 20.839181 1 C s
136 11.225970 6 C s 237 10.427014 10 C s
44 9.470910 2 C px 97 -8.306134 4 N s
194 -7.228172 8 N s 233 6.848669 10 C s
10 5.869046 1 C s 262 -5.369865 11 O s
Vector 151 Occ=0.000000D+00 E= 1.230008D+00
MO Center= -1.1D+00, -3.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.542165 2 C s 233 14.354641 10 C s
14 -12.526041 1 C s 10 -9.081993 1 C s
44 -7.102455 2 C px 235 6.975291 10 C py
41 6.934757 2 C py 237 -6.597317 10 C s
40 -5.464506 2 C px 238 5.037600 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234145D+00
MO Center= -9.4D-01, 1.5D-01, 1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.999541 2 C s 39 3.542040 2 C s
14 -3.269475 1 C s 233 -2.678919 10 C s
136 -2.147488 6 C s 44 -1.783873 2 C px
237 -1.699613 10 C s 57 1.617441 2 C dyz
10 -1.485748 1 C s 68 -1.486066 3 C s
Vector 153 Occ=0.000000D+00 E= 1.239103D+00
MO Center= -4.0D-01, 7.7D-02, 7.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.016956 2 C s 39 19.451981 2 C s
14 -17.161303 1 C s 233 -15.724987 10 C s
136 -13.031348 6 C s 97 9.520509 4 N s
44 -8.895238 2 C px 237 -8.867433 10 C s
68 -6.914894 3 C s 70 6.641449 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256068D+00
MO Center= -7.0D-01, 2.0D-01, 4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.117450 10 C s 39 9.784514 2 C s
43 -7.166275 2 C s 68 -5.983890 3 C s
14 5.943889 1 C s 41 -5.225258 2 C py
235 -4.469033 10 C py 44 3.968021 2 C px
64 3.454452 3 C s 97 -3.352712 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276085D+00
MO Center= -6.6D-01, 7.1D-01, 6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.533964 3 C s 39 -12.513803 2 C s
70 -10.643527 3 C py 194 -10.405810 8 N s
40 -9.921456 2 C px 41 -9.592883 2 C py
101 -9.171468 4 N s 97 -9.041580 4 N s
234 6.377678 10 C px 98 6.157216 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281468D+00
MO Center= -6.4D-01, -1.3D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.992203 2 C s 43 6.641359 2 C s
136 -6.571491 6 C s 262 -6.230747 11 O s
233 6.047705 10 C s 97 -5.971449 4 N s
69 5.907523 3 C px 98 5.850760 4 N px
140 -5.746110 6 C s 238 5.672867 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303057D+00
MO Center= -1.0D+00, -5.0D-02, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.168975 1 C pz 55 1.619410 2 C dxz
57 -1.307689 2 C dyz 304 1.150239 14 H s
294 -1.062663 13 H s 210 0.815290 8 N dxz
251 -0.817614 10 C dyz 86 0.734926 3 C dyz
28 0.712999 1 C dyz 291 -0.709734 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313676D+00
MO Center= -7.2D-01, -2.2D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.880337 2 C s 136 -10.315608 6 C s
233 9.424710 10 C s 194 7.332410 8 N s
68 -5.545537 3 C s 196 5.093744 8 N py
235 -4.926818 10 C py 262 -4.502641 11 O s
43 4.061950 2 C s 70 3.788255 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340943D+00
MO Center= -5.7D-01, 3.9D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.535875 10 C s 43 10.971483 2 C s
68 -8.358494 3 C s 41 7.345620 2 C py
136 -5.898988 6 C s 165 5.441573 7 O s
14 -5.237937 1 C s 103 -4.671668 4 N py
44 -4.348013 2 C px 69 4.322800 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351918D+00
MO Center= 1.1D-01, 1.4D-01, -8.2D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.126837 2 C s 138 -5.502271 6 C py
69 4.876051 3 C px 41 4.726252 2 C py
99 -4.694558 4 N py 137 4.388053 6 C px
199 -4.354934 8 N px 98 4.211110 4 N px
233 -4.188461 10 C s 10 -3.837208 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373380D+00
MO Center= -2.6D-01, -4.6D-02, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.291742 1 C dyz 136 1.343861 6 C s
26 -1.236335 1 C dxz 212 -1.234264 8 N dyz
43 -1.169034 2 C s 262 1.049142 11 O s
46 -1.028580 2 C pz 17 0.950951 1 C pz
235 0.935804 10 C py 210 -0.872498 8 N dxz
Vector 162 Occ=0.000000D+00 E= 1.380030D+00
MO Center= -2.9D-01, 5.7D-01, 2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.662293 6 C s 43 -9.118238 2 C s
262 7.800945 11 O s 233 6.772418 10 C s
235 6.645884 10 C py 68 -5.058142 3 C s
14 4.906431 1 C s 165 -4.540219 7 O s
40 -4.169445 2 C px 39 3.917721 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397429D+00
MO Center= 4.2D-01, 9.7D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.271740 3 C s 233 -9.074158 10 C s
119 -6.148390 5 H s 102 5.558422 4 N px
195 -5.380155 8 N px 234 -4.103093 10 C px
199 -3.725417 8 N px 98 3.360971 4 N px
64 -3.342241 3 C s 103 3.350512 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412636D+00
MO Center= -2.9D-01, -3.4D-01, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.744498 6 C s 39 7.441635 2 C s
68 -7.470455 3 C s 43 -6.108466 2 C s
137 -5.426598 6 C px 262 -5.161724 11 O s
235 -4.866339 10 C py 216 -4.683193 9 H s
165 3.994794 7 O s 69 -3.968285 3 C px
Vector 165 Occ=0.000000D+00 E= 1.425982D+00
MO Center= -1.9D+00, -8.0D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.596214 1 C dyz 13 2.575831 1 C pz
303 2.570942 14 H s 293 -2.557328 13 H s
9 1.743843 1 C pz 304 1.744576 14 H s
294 -1.675708 13 H s 301 1.447928 13 H pz
311 1.400113 14 H pz 305 -1.048177 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446810D+00
MO Center= -5.5D-01, -5.2D-03, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.240542 2 C s 216 -4.586956 9 H s
233 4.604261 10 C s 14 -4.157230 1 C s
45 -3.794279 2 C py 198 3.693764 8 N s
68 3.511594 3 C s 195 3.494672 8 N px
136 -3.388027 6 C s 39 -3.301663 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455104D+00
MO Center= -2.8D-01, 2.4D-01, 2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.117043 2 C px 136 11.408191 6 C s
39 9.183409 2 C s 97 8.949661 4 N s
235 -7.475939 10 C py 68 -7.430244 3 C s
70 7.268327 3 C py 194 6.390283 8 N s
266 -6.117232 11 O s 233 6.001634 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468658D+00
MO Center= -7.5D-01, 7.2D-03, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.010158 3 C s 136 8.861161 6 C s
101 -8.039077 4 N s 39 -6.658002 2 C s
10 5.488892 1 C s 97 -5.280949 4 N s
233 4.884376 10 C s 195 -3.870811 8 N px
41 -3.847151 2 C py 64 -3.678271 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480736D+00
MO Center= -2.6D-01, 3.1D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.003539 2 C dyz 26 1.877161 1 C dxz
28 -1.847669 1 C dyz 84 1.665738 3 C dxz
86 1.447516 3 C dyz 55 1.391163 2 C dxz
113 1.216121 4 N dxz 212 -0.824092 8 N dyz
291 0.721766 12 H pz 14 0.677359 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486395D+00
MO Center= -7.2D-01, 8.5D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.070711 1 C s 43 -7.870695 2 C s
10 7.378406 1 C s 136 -6.354364 6 C s
39 6.319864 2 C s 74 6.051000 3 C py
103 -5.759251 4 N py 68 -5.377020 3 C s
70 5.102831 3 C py 119 4.920712 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492531D+00
MO Center= -1.6D-01, 1.9D-02, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.163092 1 C dyz 293 1.991704 13 H s
303 -1.993930 14 H s 13 -1.570942 1 C pz
26 1.441179 1 C dxz 210 -1.277200 8 N dxz
57 -1.165546 2 C dyz 251 -1.087260 10 C dyz
295 -1.034022 13 H s 305 1.023706 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510978D+00
MO Center= -1.2D+00, 2.2D-01, 6.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.744093 2 C s 233 -14.098565 10 C s
68 -13.994117 3 C s 10 -12.842098 1 C s
195 -5.817325 8 N px 40 5.228730 2 C px
198 4.831176 8 N s 6 4.424163 1 C s
29 4.161421 1 C dzz 70 4.047242 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519793D+00
MO Center= 2.1D-01, 3.1D-01, 1.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.247434 1 C dxz 303 -1.527245 14 H s
293 1.470589 13 H s 212 -1.366817 8 N dyz
84 -1.320592 3 C dxz 115 1.311759 4 N dyz
13 -1.216424 1 C pz 152 -1.194538 6 C dxz
55 1.004873 2 C dxz 113 -1.003852 4 N dxz
Vector 174 Occ=0.000000D+00 E= 1.522972D+00
MO Center= 1.1D-01, -3.5D-01, -9.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.763905 2 C s 198 -11.672058 8 N s
68 -11.472377 3 C s 97 8.739126 4 N s
101 7.663471 4 N s 194 -7.192644 8 N s
40 6.411231 2 C px 138 -5.919987 6 C py
70 5.365023 3 C py 14 4.951698 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533594D+00
MO Center= 6.3D-01, 3.6D-01, -4.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.778127 6 C s 137 -12.245153 6 C px
165 11.117449 7 O s 97 -9.898713 4 N s
101 -8.506374 4 N s 194 -8.359315 8 N s
68 7.576482 3 C s 195 6.685017 8 N px
99 6.475867 4 N py 132 -5.805536 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565783D+00
MO Center= -1.7D-01, 4.1D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.413342 4 N px 41 8.218904 2 C py
233 8.089831 10 C s 69 7.880969 3 C px
235 6.040917 10 C py 138 -5.486195 6 C py
14 -4.700917 1 C s 140 4.344475 6 C s
40 -3.933075 2 C px 99 -3.850282 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591789D+00
MO Center= -1.1D+00, 6.5D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.249628 8 N s 98 -6.081670 4 N px
234 -6.009002 10 C px 41 5.439730 2 C py
140 -4.434673 6 C s 40 4.408630 2 C px
195 -4.132797 8 N px 165 -3.989650 7 O s
64 -3.825968 3 C s 262 -3.811302 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619163D+00
MO Center= -7.9D-01, 3.4D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 5.037783 10 C s 10 -3.864828 1 C s
40 -3.853123 2 C px 14 3.640449 1 C s
235 3.657020 10 C py 39 -3.484628 2 C s
68 3.050872 3 C s 262 2.989529 11 O s
27 2.360738 1 C dyy 6 2.336622 1 C s
Vector 179 Occ=0.000000D+00 E= 1.619798D+00
MO Center= -7.6D-01, 3.2D-01, -2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.240007 10 C s 39 -4.910907 2 C s
40 -4.489217 2 C px 235 4.469127 10 C py
68 3.954573 3 C s 10 -3.874111 1 C s
262 3.691254 11 O s 14 3.612543 1 C s
229 -2.293881 10 C s 119 2.273041 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637511D+00
MO Center= -1.1D+00, -2.6D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.905937 2 C s 233 -16.738052 10 C s
68 -15.945064 3 C s 235 -13.203739 10 C py
40 12.856719 2 C px 262 -11.815450 11 O s
194 10.849097 8 N s 198 8.147016 8 N s
234 -7.462689 10 C px 196 6.648674 8 N py
Vector 181 Occ=0.000000D+00 E= 1.676022D+00
MO Center= -2.8D-01, 3.3D-01, 2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.398165 1 C s 43 -12.449243 2 C s
237 7.537412 10 C s 99 6.513399 4 N py
140 -6.083398 6 C s 137 -5.926947 6 C px
44 4.856637 2 C px 196 -4.077200 8 N py
136 4.043510 6 C s 6 3.723996 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739198D+00
MO Center= 1.1D+00, 3.6D-01, -7.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.347933 6 C s 194 -7.236497 8 N s
137 -6.785186 6 C px 97 -6.495441 4 N s
68 6.085906 3 C s 99 5.579483 4 N py
140 4.942528 6 C s 196 -4.573929 8 N py
198 -4.216444 8 N s 14 -4.113321 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775580D+00
MO Center= 5.2D-01, -7.5D-01, -4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.346505 10 C dxz 154 1.298919 6 C dyz
278 1.175458 11 O dxz 183 -1.111594 7 O dyz
57 1.084471 2 C dyz 251 0.858031 10 C dyz
197 0.838531 8 N pz 115 0.703667 4 N dyz
55 -0.605816 2 C dxz 100 -0.591965 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.782443D+00
MO Center= -3.9D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.396594 1 C s 233 -5.580226 10 C s
39 -5.067542 2 C s 195 -4.740156 8 N px
137 4.460323 6 C px 41 -4.113965 2 C py
196 3.606145 8 N py 136 -3.566212 6 C s
215 3.558741 9 H s 194 3.314002 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786733D+00
MO Center= 2.3D-01, -1.1D-01, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.541281 2 C s 233 -7.973225 10 C s
196 6.556863 8 N py 235 -5.831961 10 C py
98 4.875532 4 N px 215 4.282624 9 H s
64 4.241444 3 C s 85 3.692802 3 C dyy
216 3.664100 9 H s 10 -3.464542 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835260D+00
MO Center= 3.4D-01, -1.2D-01, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.675084 10 C px 41 -5.891829 2 C py
195 5.895463 8 N px 138 5.781102 6 C py
14 -5.651527 1 C s 43 5.658069 2 C s
196 4.738480 8 N py 233 -3.983954 10 C s
235 -3.898621 10 C py 69 -3.791698 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851075D+00
MO Center= 3.9D-01, -3.5D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.289885 8 N s 97 -5.615390 4 N s
43 -4.038288 2 C s 14 3.409915 1 C s
233 -3.068012 10 C s 41 -2.517650 2 C py
216 -2.370926 9 H s 200 -2.202556 8 N py
190 -2.104438 8 N s 213 -2.063877 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928122D+00
MO Center= -6.8D-01, 7.1D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.743647 1 C s 194 6.730960 8 N s
97 -4.886771 4 N s 41 4.726289 2 C py
14 4.549981 1 C s 56 3.870635 2 C dyy
82 -3.740565 3 C dxx 69 3.605508 3 C px
43 -3.300802 2 C s 6 -3.116907 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985564D+00
MO Center= 7.8D-01, -2.5D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.152351 6 C dyz 249 1.926178 10 C dxz
57 -1.742379 2 C dyz 210 1.684790 8 N dxz
113 -1.412407 4 N dxz 84 -1.330363 3 C dxz
183 -1.088456 7 O dyz 212 0.882256 8 N dyz
86 -0.702759 3 C dyz 278 -0.705888 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011173D+00
MO Center= 8.0D-01, 6.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.159172 4 N s 194 9.685845 8 N s
68 -7.790227 3 C s 233 -7.217156 10 C s
39 7.177451 2 C s 136 -5.414332 6 C s
14 4.852376 1 C s 137 4.712507 6 C px
101 -4.227124 4 N s 93 -3.996217 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039045D+00
MO Center= 3.1D-01, 4.1D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.143806 8 N s 14 9.500944 1 C s
43 -8.881958 2 C s 97 -6.359171 4 N s
198 -4.877959 8 N s 237 4.579913 10 C s
85 3.297113 3 C dyy 44 3.265644 2 C px
41 -3.061113 2 C py 138 2.859853 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069496D+00
MO Center= 8.5D-02, -6.8D-02, -8.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.379962 8 N s 97 16.541038 4 N s
68 -14.083278 3 C s 136 -10.136977 6 C s
40 10.010578 2 C px 39 9.947185 2 C s
137 7.476165 6 C px 233 -6.745252 10 C s
70 6.500148 3 C py 235 -6.136937 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086844D+00
MO Center= 1.7D+00, -5.1D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.412958 6 C dxz 181 1.958298 7 O dxz
168 -1.184434 7 O pz 251 1.014815 10 C dyz
115 -0.801543 4 N dyz 280 0.716648 11 O dyz
278 0.550772 11 O dxz 55 -0.517888 2 C dxz
265 0.517723 11 O pz 194 -0.407831 8 N s
Vector 194 Occ=0.000000D+00 E= 2.125588D+00
MO Center= -2.4D-01, -1.1D+00, 5.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.605086 10 C dyz 280 1.779822 11 O dyz
55 -1.572507 2 C dxz 152 -1.375265 6 C dxz
26 -1.351987 1 C dxz 265 1.237335 11 O pz
212 -1.133348 8 N dyz 249 1.096857 10 C dxz
278 0.886559 11 O dxz 181 -0.871969 7 O dxz
Vector 195 Occ=0.000000D+00 E= 2.133432D+00
MO Center= 1.8D-01, 8.6D-01, 3.7D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.076909 4 N s 198 -6.666097 8 N s
97 -6.130413 4 N s 233 6.024858 10 C s
68 -5.989225 3 C s 83 -5.419115 3 C dxy
313 -4.603084 15 H s 118 3.720288 5 H s
112 -3.684809 4 N dxy 85 3.287247 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285844D+00
MO Center= 9.3D-01, 1.2D-01, -6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.726694 2 C s 118 5.429900 5 H s
136 -5.387100 6 C s 215 5.308695 9 H s
137 4.281524 6 C px 14 -4.110813 1 C s
194 4.086230 8 N s 211 -4.000651 8 N dyy
101 3.944231 4 N s 150 3.821749 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328248D+00
MO Center= -4.8D-02, -5.6D-01, -2.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.352858 9 H s 248 6.009003 10 C dxy
209 4.186449 8 N dxy 137 4.076997 6 C px
53 -3.697130 2 C dxx 165 -3.640335 7 O s
195 -3.563950 8 N px 56 3.221871 2 C dyy
198 2.767392 8 N s 196 2.617542 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355378D+00
MO Center= 6.2D-01, -1.2D-02, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.777637 8 N s 233 -5.123523 10 C s
118 -4.747390 5 H s 190 -4.412454 8 N s
208 -3.883292 8 N dxx 313 3.694323 15 H s
211 -3.570365 8 N dyy 40 3.219243 2 C px
83 3.088278 3 C dxy 215 3.062431 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408157D+00
MO Center= 4.8D-01, 3.7D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.040982 3 C s 118 3.840586 5 H s
111 -3.671621 4 N dxx 85 3.516781 3 C dyy
68 -3.369279 3 C s 39 3.120529 2 C s
93 -2.925268 4 N s 153 2.930096 6 C dyy
114 -2.859292 4 N dyy 53 -2.780515 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552197D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.331294 13 H s 303 -2.314835 14 H s
13 -1.488553 1 C pz 17 1.205127 1 C pz
292 -0.940658 13 H s 302 0.936052 14 H s
295 -0.914583 13 H s 305 0.918845 14 H s
9 -0.695739 1 C pz 67 0.613386 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598055D+00
MO Center= 5.2D-01, -5.7D-01, -4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.956910 2 C s 165 5.748304 7 O s
43 -4.929217 2 C s 14 4.643497 1 C s
262 -3.851692 11 O s 68 -3.283772 3 C s
250 3.144636 10 C dyy 166 -2.999545 7 O px
194 2.965924 8 N s 151 2.919241 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614976D+00
MO Center= 2.9D-01, -7.7D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.433029 11 O s 264 3.752806 11 O py
235 3.593203 10 C py 151 -3.147977 6 C dxy
43 -2.582360 2 C s 248 -2.524650 10 C dxy
247 -2.467479 10 C dxx 229 -2.413172 10 C s
101 2.255397 4 N s 233 -2.202178 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638575D+00
MO Center= 6.9D-01, -4.4D-01, -5.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.305354 11 O s 165 -6.274339 7 O s
235 6.040022 10 C py 194 -4.152394 8 N s
137 3.887999 6 C px 40 -3.507289 2 C px
264 3.356518 11 O py 39 -3.338023 2 C s
43 -3.251790 2 C s 151 3.004965 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715633D+00
MO Center= 1.2D+00, -3.9D-01, -8.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.641816 7 O s 14 -7.680748 1 C s
43 6.163956 2 C s 262 5.057010 11 O s
166 -4.635549 7 O px 132 -4.544733 6 C s
137 -4.532038 6 C px 194 -4.154444 8 N s
237 -3.591452 10 C s 44 -3.544749 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733233D+00
MO Center= -2.4D-01, 1.0D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.220584 2 C pz 38 1.028787 2 C pz
26 -0.910563 1 C dxz 135 0.873531 6 C pz
232 0.813871 10 C pz 293 -0.807871 13 H s
34 -0.795229 2 C pz 303 0.799056 14 H s
240 -0.690743 10 C pz 131 -0.662777 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778925D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.601508 11 O s 194 4.463592 8 N s
283 -4.304978 12 H s 39 -3.644377 2 C s
165 -3.446145 7 O s 97 3.324734 4 N s
12 2.820820 1 C py 137 2.796488 6 C px
233 -2.737804 10 C s 238 2.664667 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832526D+00
MO Center= 1.9D-01, 7.3D-01, -1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.283146 6 C pz 293 -1.232612 13 H s
303 1.193485 14 H s 67 1.171067 3 C pz
13 0.937256 1 C pz 131 0.843380 6 C pz
63 -0.827397 3 C pz 139 0.604355 6 C pz
181 -0.565523 7 O dxz 113 0.524275 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909742D+00
MO Center= -5.1D-01, -5.5D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593437 10 C pz 303 -1.317616 14 H s
293 1.277749 13 H s 13 -1.158550 1 C pz
228 -1.036431 10 C pz 236 -0.820474 10 C pz
135 -0.788403 6 C pz 42 0.683198 2 C pz
57 0.622477 2 C dyz 280 -0.592370 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948126D+00
MO Center= -4.3D-01, 5.2D-01, 3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.442423 2 C pz 86 0.953591 3 C dyz
34 -0.936643 2 C pz 67 -0.886280 3 C pz
135 -0.823647 6 C pz 63 0.591084 3 C pz
139 0.578089 6 C pz 251 -0.575942 10 C dyz
42 -0.529544 2 C pz 131 0.527476 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965559D+00
MO Center= -7.5D-01, 6.1D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.528686 1 C s 43 -4.559409 2 C s
313 -3.813303 15 H s 140 -3.547559 6 C s
97 3.130805 4 N s 70 2.874811 3 C py
165 -2.865041 7 O s 198 -2.874573 8 N s
266 2.847611 11 O s 136 -2.792624 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033116D+00
MO Center= 3.0D-01, 5.1D-02, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.896050 8 N s 215 3.732203 9 H s
118 -3.528963 5 H s 196 3.110613 8 N py
68 -2.885643 3 C s 99 2.461654 4 N py
266 -2.455551 11 O s 97 2.328555 4 N s
101 -2.317755 4 N s 283 -2.238523 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074397D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.177833 2 C s 68 -8.899444 3 C s
70 5.396116 3 C py 40 5.177550 2 C px
101 4.745171 4 N s 262 -4.658715 11 O s
97 4.620005 4 N s 99 -4.392961 4 N py
14 -4.335694 1 C s 233 -4.184086 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108836D+00
MO Center= -6.6D-01, -2.6D-01, 3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.338064 12 H s 198 3.034513 8 N s
215 2.995776 9 H s 196 2.949120 8 N py
6 -2.863296 1 C s 10 -2.788674 1 C s
165 2.743408 7 O s 303 2.513477 14 H s
293 2.442127 13 H s 68 2.182793 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131306D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.585320 13 H s 303 -1.363751 14 H s
13 -1.013399 1 C pz 28 1.006749 1 C dyz
80 0.739765 3 C dyz 22 -0.724054 1 C dyz
243 -0.726994 10 C dxz 9 -0.573771 1 C pz
51 -0.553657 2 C dyz 38 0.470500 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170946D+00
MO Center= -1.3D+00, 3.9D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.424517 1 C dxz 303 -1.361585 14 H s
293 1.318370 13 H s 13 -1.053046 1 C pz
20 -0.892973 1 C dxz 28 0.863328 1 C dyz
80 -0.838046 3 C dyz 9 -0.695554 1 C pz
17 0.613894 1 C pz 49 0.591458 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194632D+00
MO Center= 2.7D-01, 1.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.675642 7 O s 68 5.007854 3 C s
97 -4.020240 4 N s 233 3.854818 10 C s
101 -2.895825 4 N s 64 -2.707804 3 C s
40 -2.689764 2 C px 14 2.585792 1 C s
99 2.523880 4 N py 82 -2.409821 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199108D+00
MO Center= -1.3D+00, 2.9D-01, 9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.707820 1 C s 68 2.529245 3 C s
64 -2.354922 3 C s 10 2.006028 1 C s
85 -1.914228 3 C dyy 43 -1.899168 2 C s
165 -1.900366 7 O s 262 1.843605 11 O s
233 1.823320 10 C s 6 -1.693657 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229743D+00
MO Center= -3.3D-01, 2.7D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.008462 6 C dyz 78 -0.845746 3 C dxz
28 0.724526 1 C dyz 26 0.674632 1 C dxz
245 -0.660444 10 C dyz 20 -0.623264 1 C dxz
146 0.564846 6 C dxz 57 -0.551942 2 C dyz
154 -0.513477 6 C dyz 293 0.462819 13 H s
Vector 219 Occ=0.000000D+00 E= 3.237832D+00
MO Center= 1.1D+00, 2.9D-01, -7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.928124 7 O s 43 4.706336 2 C s
137 -4.000605 6 C px 68 -3.523263 3 C s
194 -3.308585 8 N s 39 2.767480 2 C s
140 -2.621815 6 C s 238 2.553181 10 C px
179 -2.302368 7 O dxx 182 -2.188149 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254938D+00
MO Center= -8.4D-01, -1.8D-01, 5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.116548 11 O s 43 -3.680483 2 C s
14 3.353948 1 C s 68 2.842845 3 C s
136 2.630430 6 C s 235 2.509610 10 C py
194 -2.491496 8 N s 196 -2.275816 8 N py
266 -2.105378 11 O s 41 -2.038110 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290462D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.473409 6 C dyz 154 -1.256962 6 C dyz
51 -0.600928 2 C dyz 146 -0.596020 6 C dxz
78 0.501994 3 C dxz 84 -0.493608 3 C dxz
245 0.407157 10 C dyz 100 0.398850 4 N pz
96 0.381033 4 N pz 57 0.377241 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311874D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.954614 11 O s 68 -4.130740 3 C s
43 3.878534 2 C s 14 -3.359717 1 C s
101 3.021207 4 N s 40 2.491956 2 C px
233 -2.403690 10 C s 10 2.171579 1 C s
266 -2.018953 11 O s 70 1.840228 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324880D+00
MO Center= -4.5D-01, 7.9D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.492332 2 C s 313 -3.521276 15 H s
136 -3.376774 6 C s 97 3.287494 4 N s
85 2.543067 3 C dyy 233 -2.539178 10 C s
53 -2.475674 2 C dxx 165 2.195560 7 O s
10 -2.181318 1 C s 69 -2.173835 3 C px
Vector 224 Occ=0.000000D+00 E= 3.340977D+00
MO Center= -1.4D+00, -3.0D-01, 8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.684140 11 O s 40 -7.034792 2 C px
39 -5.538463 2 C s 235 5.434772 10 C py
10 -5.320714 1 C s 165 -3.954998 7 O s
14 -2.785657 1 C s 293 2.446852 13 H s
303 2.379179 14 H s 194 -2.272504 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364202D+00
MO Center= 6.6D-01, 4.7D-01, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.538419 6 C dxz 152 -1.039369 6 C dxz
78 0.870084 3 C dxz 9 -0.439872 1 C pz
49 0.439105 2 C dxz 262 -0.433147 11 O s
84 -0.424950 3 C dxz 57 0.417180 2 C dyz
243 0.411786 10 C dxz 303 -0.410575 14 H s
Vector 226 Occ=0.000000D+00 E= 3.375388D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.606397 10 C dyz 251 -1.058125 10 C dyz
84 0.774400 3 C dxz 78 -0.739144 3 C dxz
26 0.482499 1 C dxz 28 -0.404282 1 C dyz
46 -0.374651 2 C pz 146 0.373151 6 C dxz
80 0.369560 3 C dyz 20 -0.347194 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404078D+00
MO Center= -3.7D-01, -2.6D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.669565 10 C dxz 243 1.564607 10 C dxz
80 0.913403 3 C dyz 42 -0.851554 2 C pz
154 0.648732 6 C dyz 86 -0.559593 3 C dyz
197 0.560831 8 N pz 46 0.469395 2 C pz
55 0.466454 2 C dxz 148 -0.464042 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430598D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.665720 4 N px 39 3.765620 2 C s
69 3.541618 3 C px 97 -3.175310 4 N s
234 -2.393750 10 C px 138 -2.351002 6 C py
195 -2.290514 8 N px 313 -1.791226 15 H s
41 1.713791 2 C py 64 1.715911 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434526D+00
MO Center= 5.5D-02, -4.2D-01, -5.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.008149 10 C s 10 -6.255395 1 C s
40 -6.208172 2 C px 235 4.983424 10 C py
41 4.364548 2 C py 69 3.595359 3 C px
43 3.528311 2 C s 14 -3.337133 1 C s
39 -2.731700 2 C s 237 -2.600419 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474205D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.965485 3 C s 10 -7.705767 1 C s
40 -6.036728 2 C px 43 5.953950 2 C s
14 -4.977450 1 C s 41 -4.190979 2 C py
11 -3.858626 1 C px 70 -3.539628 3 C py
44 -3.248875 2 C px 237 -3.066051 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493730D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.645992 1 C dxz 9 -1.368369 1 C pz
42 -0.967704 2 C pz 22 0.930076 1 C dyz
20 -0.883611 1 C dxz 28 -0.696369 1 C dyz
251 0.638676 10 C dyz 5 0.594010 1 C pz
303 -0.594570 14 H s 245 -0.585956 10 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558279D+00
MO Center= -2.5D-01, 7.0D-02, 5.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.053986 2 C px 97 3.951871 4 N s
39 3.582300 2 C s 43 3.413957 2 C s
70 3.021140 3 C py 10 2.898215 1 C s
198 -2.887573 8 N s 138 -2.571184 6 C py
262 -2.362013 11 O s 151 2.304934 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559774D+00
MO Center= -1.7D+00, 3.3D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.696825 13 H s 13 -2.329650 1 C pz
9 -2.264674 1 C pz 28 2.213567 1 C dyz
303 -1.963153 14 H s 55 -1.333597 2 C dxz
43 -1.304893 2 C s 39 -1.293004 2 C s
97 -1.151466 4 N s 40 -1.079233 2 C px
Vector 234 Occ=0.000000D+00 E= 3.564472D+00
MO Center= 1.0D-01, 6.8D-01, 3.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.428187 6 C s 233 3.369300 10 C s
68 2.688934 3 C s 138 2.258923 6 C py
101 -2.013424 4 N s 151 -1.941136 6 C dxy
99 1.856921 4 N py 194 1.734903 8 N s
10 -1.680471 1 C s 165 -1.659404 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593317D+00
MO Center= -1.5D-01, 5.6D-02, 9.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.719377 10 C s 235 6.762700 10 C py
41 6.393585 2 C py 262 5.239478 11 O s
40 -4.741498 2 C px 10 -3.662324 1 C s
43 -3.574145 2 C s 136 3.579955 6 C s
196 -3.498770 8 N py 165 -3.301211 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615055D+00
MO Center= -1.2D+00, 2.2D-01, 7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.269642 14 H s 293 -2.076259 13 H s
9 2.005623 1 C pz 28 -1.585499 1 C dyz
55 -1.484489 2 C dxz 26 -1.475765 1 C dxz
49 1.365882 2 C dxz 13 1.302389 1 C pz
311 0.788230 14 H pz 5 -0.761763 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622125D+00
MO Center= -1.3D+00, 2.4D-02, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.796565 1 C s 43 -5.442296 2 C s
10 4.832885 1 C s 39 -3.752687 2 C s
194 3.679054 8 N s 40 2.843869 2 C px
11 2.820388 1 C px 262 -2.734729 11 O s
234 -2.690847 10 C px 237 2.608221 10 C s
Vector 238 Occ=0.000000D+00 E= 3.635021D+00
MO Center= 2.5D-01, 8.3D-01, -6.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.513606 2 C dyz 28 -1.179635 1 C dyz
51 -1.077745 2 C dyz 123 -0.679731 5 H pz
293 -0.678410 13 H s 96 -0.663426 4 N pz
84 0.654997 3 C dxz 13 0.567382 1 C pz
92 0.534692 4 N pz 249 -0.526215 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675655D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.854216 2 C s 68 -5.801549 3 C s
233 5.810989 10 C s 39 5.201784 2 C s
136 -4.201824 6 C s 14 -4.031584 1 C s
41 3.805111 2 C py 195 3.195389 8 N px
70 3.152949 3 C py 194 3.020985 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697693D+00
MO Center= -1.1D-01, -3.2D-02, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.844897 2 C dyz 28 -1.286748 1 C dyz
51 -1.152023 2 C dyz 84 0.861025 3 C dxz
251 0.675967 10 C dyz 293 -0.648461 13 H s
86 0.636932 3 C dyz 303 0.639495 14 H s
249 -0.625177 10 C dxz 193 -0.615553 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710733D+00
MO Center= 5.6D-04, 2.3D-01, 4.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.907101 6 C s 97 -5.589722 4 N s
99 4.663486 4 N py 101 -3.716789 4 N s
137 -3.635724 6 C px 262 -3.429966 11 O s
68 3.054067 3 C s 313 3.022691 15 H s
64 -2.526559 3 C s 118 -2.500934 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753264D+00
MO Center= 2.3D-01, 3.4D-01, -1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.712503 6 C s 196 -3.957812 8 N py
97 -3.914776 4 N s 198 -3.514752 8 N s
137 -3.059790 6 C px 215 -2.976279 9 H s
194 -2.681829 8 N s 248 2.588169 10 C dxy
283 -1.980524 12 H s 165 1.898885 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770645D+00
MO Center= -1.1D+00, 5.5D-01, 8.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.483946 2 C s 165 4.677915 7 O s
40 4.297479 2 C px 14 -3.865576 1 C s
39 3.702640 2 C s 194 -3.257481 8 N s
313 -3.172366 15 H s 137 -3.151934 6 C px
98 2.835356 4 N px 70 2.665899 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801405D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.806355 2 C dxz 288 0.729909 12 H pz
307 0.555957 14 H py 26 0.540795 1 C dxz
297 -0.529068 13 H py 291 -0.511154 12 H pz
310 -0.475153 14 H py 300 0.461167 13 H py
249 -0.416499 10 C dxz 49 -0.406016 2 C dxz
Vector 245 Occ=0.000000D+00 E= 3.810215D+00
MO Center= -4.8D-01, 4.5D-01, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.003761 2 C s 68 -6.796720 3 C s
233 -4.290418 10 C s 195 -3.512649 8 N px
40 2.928074 2 C px 235 -2.791832 10 C py
194 2.735132 8 N s 70 2.556113 3 C py
97 2.265513 4 N s 98 -2.213605 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811569D+00
MO Center= -4.1D-01, 2.6D-01, 3.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.125657 2 C s 55 -1.818972 2 C dxz
68 -1.655470 3 C s 26 -1.036444 1 C dxz
233 -0.949241 10 C s 49 0.915191 2 C dxz
86 -0.898320 3 C dyz 251 0.830504 10 C dyz
195 -0.794665 8 N px 194 0.746943 8 N s
Vector 247 Occ=0.000000D+00 E= 3.841654D+00
MO Center= -8.6D-01, 5.8D-03, 6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.837317 10 C s 198 -3.848102 8 N s
54 -3.736519 2 C dxy 194 -3.488540 8 N s
234 3.474940 10 C px 41 -3.349596 2 C py
40 -3.207234 2 C px 64 3.149386 3 C s
39 -2.881495 2 C s 195 2.855953 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908217D+00
MO Center= 2.2D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.926712 8 N s 97 7.378458 4 N s
40 7.116528 2 C px 233 -7.010763 10 C s
235 -6.733692 10 C py 39 6.402476 2 C s
262 -5.686075 11 O s 10 5.466800 1 C s
137 5.466206 6 C px 14 5.044066 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925671D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.908972 15 H pz 321 -0.777591 15 H pz
80 -0.664564 3 C dyz 86 0.623528 3 C dyz
26 0.572466 1 C dxz 296 0.447455 13 H px
9 -0.444963 1 C pz 306 -0.427136 14 H px
20 -0.407871 1 C dxz 71 0.348181 3 C pz
Vector 250 Occ=0.000000D+00 E= 3.942449D+00
MO Center= -7.3D-01, 2.2D-01, 5.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.676607 6 C s 68 3.486636 3 C s
101 -2.737896 4 N s 165 -2.590995 7 O s
82 -2.406818 3 C dxx 56 2.387341 2 C dyy
234 2.335896 10 C px 153 -2.142846 6 C dyy
43 2.056122 2 C s 53 -1.960715 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967739D+00
MO Center= -4.7D-01, 1.4D-01, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.442814 2 C s 233 -4.121477 10 C s
97 3.562050 4 N s 68 -3.525723 3 C s
198 3.328728 8 N s 136 -3.169883 6 C s
194 2.669422 8 N s 98 -2.307482 4 N px
140 -1.998318 6 C s 196 1.892291 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979258D+00
MO Center= -8.6D-01, 4.9D-01, 5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.633174 2 C dxz 96 0.628459 4 N pz
197 0.626821 8 N pz 86 0.623004 3 C dyz
318 0.598951 15 H pz 321 -0.582652 15 H pz
193 -0.524689 8 N pz 92 -0.473954 4 N pz
296 -0.467849 13 H px 100 -0.454030 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999854D+00
MO Center= -2.3D-01, 5.2D-01, 1.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.907349 2 C dyz 86 0.841217 3 C dyz
100 0.795713 4 N pz 28 -0.708624 1 C dyz
193 0.699729 8 N pz 55 0.692524 2 C dxz
96 -0.686579 4 N pz 123 0.590158 5 H pz
9 0.549104 1 C pz 189 -0.531659 8 N pz
Vector 254 Occ=0.000000D+00 E= 4.008043D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.716744 2 C s 14 -2.325596 1 C s
136 1.847692 6 C s 40 1.662889 2 C px
11 1.580669 1 C px 233 -1.560706 10 C s
53 -1.489152 2 C dxx 7 1.332916 1 C px
198 -1.218076 8 N s 119 -1.190127 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026896D+00
MO Center= -2.5D-01, 7.4D-01, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.096809 10 C s 39 2.834757 2 C s
83 2.814634 3 C dxy 248 -2.694626 10 C dxy
53 2.643208 2 C dxx 56 -2.406312 2 C dyy
6 -2.155506 1 C s 313 2.050724 15 H s
101 1.853923 4 N s 165 1.851792 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066043D+00
MO Center= 6.7D-01, 1.9D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.180304 8 N pz 100 1.137439 4 N pz
193 -0.822097 8 N pz 96 -0.751616 4 N pz
139 -0.737013 6 C pz 152 0.672683 6 C dxz
220 0.668225 9 H pz 189 0.616069 8 N pz
71 -0.607550 3 C pz 123 0.593491 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097614D+00
MO Center= -2.1D-01, -8.4D-02, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.020553 2 C s 14 3.805126 1 C s
68 -3.258070 3 C s 195 3.104864 8 N px
39 2.961666 2 C s 83 2.406180 3 C dxy
313 2.127482 15 H s 237 2.054351 10 C s
138 1.983303 6 C py 142 1.813526 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109787D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004947 1 C pz 28 0.967711 1 C dyz
288 0.906147 12 H pz 291 -0.909758 12 H pz
9 -0.600511 1 C pz 22 -0.598769 1 C dyz
42 -0.580095 2 C pz 26 -0.527381 1 C dxz
20 0.523479 1 C dxz 100 -0.457121 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136699D+00
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.604633 15 H s 233 3.471117 10 C s
85 -2.918775 3 C dyy 64 -2.375058 3 C s
119 1.996546 5 H s 200 -1.836207 8 N py
196 -1.722345 8 N py 103 -1.679506 4 N py
216 -1.662112 9 H s 101 -1.649378 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174259D+00
MO Center= -1.9D+00, 3.6D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.854233 2 C py 39 3.227735 2 C s
68 -3.058081 3 C s 70 2.974102 3 C py
54 2.343184 2 C dxy 56 -1.790364 2 C dyy
229 1.661352 10 C s 313 -1.587405 15 H s
69 1.522239 3 C px 262 -1.490216 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182271D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.196943 1 C s 68 -2.253765 3 C s
43 -2.090239 2 C s 10 1.966074 1 C s
41 1.849367 2 C py 194 1.627647 8 N s
97 1.614649 4 N s 82 -1.589910 3 C dxx
12 -1.509284 1 C py 140 -1.497881 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225986D+00
MO Center= -3.2D-02, 4.0D-02, 2.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.618700 2 C s 233 -6.406514 10 C s
194 6.083554 8 N s 68 -5.513843 3 C s
97 5.119369 4 N s 40 3.414442 2 C px
70 2.884179 3 C py 136 -2.869188 6 C s
150 -2.835704 6 C dxx 195 -2.463298 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269580D+00
MO Center= -1.3D-01, 1.7D+00, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.576437 2 C s 69 5.415351 3 C px
41 5.024544 2 C py 68 -4.180823 3 C s
97 -3.047392 4 N s 98 3.007613 4 N px
70 2.476003 3 C py 10 -2.169786 1 C s
102 2.061975 4 N px 233 1.945660 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356266D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.959981 3 C s 233 -4.554078 10 C s
14 4.141457 1 C s 43 -3.346848 2 C s
10 3.125443 1 C s 97 -2.808636 4 N s
54 2.776594 2 C dxy 41 -2.609092 2 C py
237 2.141031 10 C s 83 2.092987 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373683D+00
MO Center= 2.8D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.907840 2 C s 14 -4.631328 1 C s
39 -3.956731 2 C s 35 3.104631 2 C s
68 2.814748 3 C s 136 -2.737750 6 C s
196 2.664622 8 N py 194 2.648309 8 N s
137 2.496618 6 C px 150 -2.357257 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.429039D+00
MO Center= -1.9D-01, 1.0D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.537194 10 C dxy 53 4.147690 2 C dxx
56 -3.699615 2 C dyy 83 3.713975 3 C dxy
140 3.524088 6 C s 10 3.290827 1 C s
98 3.100554 4 N px 6 -2.764418 1 C s
39 2.610870 2 C s 14 -2.548217 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639489D+00
MO Center= -7.2D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.614487 3 C s 97 -4.897299 4 N s
40 -4.109302 2 C px 313 -3.552853 15 H s
10 -3.341677 1 C s 83 -3.223806 3 C dxy
262 3.160376 11 O s 39 -3.038629 2 C s
235 2.853835 10 C py 194 -2.419626 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766366D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.479461 3 C s 53 -3.918465 2 C dxx
10 -3.711493 1 C s 313 -3.709104 15 H s
97 -3.299867 4 N s 85 3.141154 3 C dyy
6 3.054568 1 C s 83 -3.065816 3 C dxy
194 -2.746239 8 N s 7 2.215084 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933168D+00
MO Center= 9.4D-01, 4.5D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.312595 4 N dxz 204 1.138802 8 N dxz
113 -1.052549 4 N dxz 210 -0.879919 8 N dxz
109 -0.778995 4 N dyz 115 0.608141 4 N dyz
206 0.600126 8 N dyz 212 -0.467215 8 N dyz
84 -0.367407 3 C dxz 139 0.300819 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962735D+00
MO Center= 1.1D+00, 1.9D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.867293 6 C s 97 -3.813020 4 N s
194 -2.597119 8 N s 43 -1.849919 2 C s
39 -1.660582 2 C s 132 -1.641277 6 C s
192 1.421730 8 N py 165 -1.320959 7 O s
95 -1.281159 4 N py 112 -1.223222 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985550D+00
MO Center= 7.9D-01, -6.8D-01, -6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.536771 8 N dyz 212 -1.225240 8 N dyz
109 0.617778 4 N dyz 204 -0.619496 8 N dxz
251 0.583811 10 C dyz 265 0.535520 11 O pz
261 -0.525926 11 O pz 210 0.496828 8 N dxz
257 0.434437 11 O pz 164 -0.424111 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994291D+00
MO Center= 1.1D+00, 8.5D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.491192 4 N dyz 115 -1.279192 4 N dyz
164 0.763256 7 O pz 168 -0.695858 7 O pz
152 0.660190 6 C dxz 160 -0.629504 7 O pz
107 0.612651 4 N dxz 86 0.510426 3 C dyz
113 -0.505838 4 N dxz 261 0.344670 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045737D+00
MO Center= -1.0D+00, 1.3D+00, 8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.704231 8 N s 40 2.688577 2 C px
233 -2.294259 10 C s 66 2.183420 3 C py
97 2.138405 4 N s 37 1.679320 2 C py
64 -1.615247 3 C s 137 1.567359 6 C px
198 1.568741 8 N s 136 -1.456582 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056576D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236661 1 C pz 22 -1.040348 1 C dyz
20 -0.824220 1 C dxz 303 0.794585 14 H s
293 -0.775491 13 H s 204 -0.683844 8 N dxz
298 0.632754 13 H pz 308 0.613446 14 H pz
210 0.607842 8 N dxz 113 -0.585289 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073890D+00
MO Center= 3.6D-01, -5.7D-01, -3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.980987 11 O pz 107 0.850684 4 N dxz
113 -0.821120 4 N dxz 257 -0.784376 11 O pz
164 -0.770988 7 O pz 210 0.718949 8 N dxz
204 -0.709977 8 N dxz 240 -0.685274 10 C pz
265 -0.676911 11 O pz 160 0.617499 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089057D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.032512 4 N s 194 -2.501597 8 N s
138 -2.340439 6 C py 163 -1.241432 7 O py
198 -1.190679 8 N s 167 1.168807 7 O py
43 1.132669 2 C s 103 -1.054021 4 N py
64 -0.987432 3 C s 199 -0.990430 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094593D+00
MO Center= 5.1D-01, -4.4D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.165416 8 N dxz 210 -1.150396 8 N dxz
154 -0.725710 6 C dyz 115 -0.693861 4 N dyz
261 0.693561 11 O pz 109 0.682640 4 N dyz
113 0.623288 4 N dxz 164 -0.624448 7 O pz
249 -0.612483 10 C dxz 107 -0.591686 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123758D+00
MO Center= 7.5D-01, -3.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.091720 8 N dyz 206 1.041315 8 N dyz
152 -0.793349 6 C dxz 261 0.788343 11 O pz
164 0.773968 7 O pz 113 0.747854 4 N dxz
107 -0.741777 4 N dxz 115 0.733315 4 N dyz
109 -0.653046 4 N dyz 55 -0.628246 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164196D+00
MO Center= -1.5D+00, -2.8D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.890040 8 N s 43 3.216578 2 C s
233 -2.893128 10 C s 14 -2.410835 1 C s
54 2.268421 2 C dxy 44 -2.009943 2 C px
237 -1.781833 10 C s 39 -1.530899 2 C s
234 -1.451334 10 C px 8 1.357009 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217793D+00
MO Center= -1.2D+00, -4.1D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.927783 8 N s 56 2.161110 2 C dyy
248 1.635543 10 C dxy 53 -1.501400 2 C dxx
234 -1.506550 10 C px 209 1.297394 8 N dxy
39 -1.183493 2 C s 41 1.166858 2 C py
82 -1.158574 3 C dxx 247 -1.141978 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.352053D+00
MO Center= 4.1D-01, 5.2D-01, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.001012 4 N s 68 2.809228 3 C s
14 2.325065 1 C s 54 2.209036 2 C dxy
112 2.039536 4 N dxy 209 1.877467 8 N dxy
140 -1.717242 6 C s 43 -1.623057 2 C s
230 -1.419831 10 C px 138 1.380008 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385218D+00
MO Center= 6.1D-01, 3.4D-01, -3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.916894 1 C s 68 -2.796236 3 C s
112 2.630769 4 N dxy 40 2.429210 2 C px
136 -2.294926 6 C s 39 2.123816 2 C s
83 1.987190 3 C dxy 194 1.784879 8 N s
43 -1.652480 2 C s 140 -1.650675 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448088D+00
MO Center= 6.3D-01, 5.1D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.128143 4 N s 14 -3.455245 1 C s
233 -3.422202 10 C s 43 2.935507 2 C s
40 2.114239 2 C px 85 -1.902227 3 C dyy
65 1.847996 3 C px 94 1.658033 4 N px
140 1.596536 6 C s 235 -1.539030 10 C py
Vector 284 Occ=0.000000D+00 E= 5.507017D+00
MO Center= 8.8D-01, 4.1D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.872419 3 C s 111 2.132169 4 N dxx
140 -2.023367 6 C s 82 -1.938642 3 C dxx
64 -1.811141 3 C s 209 -1.567395 8 N dxy
14 1.558280 1 C s 112 -1.563457 4 N dxy
119 -1.514268 5 H s 39 -1.468625 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548244D+00
MO Center= 9.9D-01, -2.3D-01, -6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.429949 4 N s 194 3.290884 8 N s
233 3.121133 10 C s 153 -2.738563 6 C dyy
14 2.581947 1 C s 43 -2.498741 2 C s
229 -2.186534 10 C s 64 -2.155932 3 C s
132 -2.031164 6 C s 208 1.993720 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608189D+00
MO Center= 6.0D-01, -1.2D-01, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.030414 4 N s 198 3.816985 8 N s
101 -3.011235 4 N s 215 2.407023 9 H s
194 -2.249683 8 N s 234 -2.134068 10 C px
118 -2.098790 5 H s 54 1.971160 2 C dxy
41 1.854110 2 C py 85 -1.840755 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758596D+00
MO Center= 8.0D-01, -1.6D-02, -5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515775 6 C dxy 41 3.184655 2 C py
68 -3.024011 3 C s 138 -2.860763 6 C py
234 -2.585930 10 C px 101 2.528276 4 N s
195 -2.312005 8 N px 233 2.201849 10 C s
209 -2.148923 8 N dxy 248 -2.083369 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911649D+00
MO Center= 1.1D+00, 2.7D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.778246 4 N s 151 1.789868 6 C dxy
83 1.659946 3 C dxy 119 -1.431911 5 H s
216 1.418782 9 H s 138 -1.393467 6 C py
112 1.340181 4 N dxy 194 -1.340046 8 N s
209 1.334698 8 N dxy 118 -1.248453 5 H s
Vector 289 Occ=0.000000D+00 E= 6.036066D+00
MO Center= 9.1D-01, 1.9D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.050772 8 N dxy 83 2.937149 3 C dxy
248 -2.752464 10 C dxy 112 2.709282 4 N dxy
150 -1.990369 6 C dxx 53 1.875062 2 C dxx
153 1.817928 6 C dyy 313 1.765916 15 H s
56 -1.645207 2 C dyy 165 1.637159 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387876D+00
MO Center= 1.5D-01, -1.2D+00, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.211565 8 N s 248 -2.829503 10 C dxy
39 2.755507 2 C s 40 2.547900 2 C px
150 -2.541915 6 C dxx 97 2.466308 4 N s
250 -2.431114 10 C dyy 231 2.034263 10 C py
260 1.903268 11 O py 68 -1.871252 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454322D+00
MO Center= 1.5D+00, -3.1D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.818940 6 C px 150 2.530486 6 C dxx
97 -2.341315 4 N s 162 2.113748 7 O px
231 1.704223 10 C py 179 -1.588937 7 O dxx
132 1.485553 6 C s 43 1.398155 2 C s
166 1.224655 7 O px 260 1.202296 11 O py
Vector 292 Occ=0.000000D+00 E= 6.819969D+00
MO Center= 1.0D+00, -8.5D-01, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.417069 7 O dyz 272 -1.234126 11 O dxz
183 -0.748532 7 O dyz 278 0.649607 11 O dxz
274 0.540624 11 O dyz 154 0.397393 6 C dyz
249 -0.338236 10 C dxz 280 -0.285120 11 O dyz
197 0.205942 8 N pz 57 0.204693 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838207D+00
MO Center= 8.4D-01, -9.5D-01, -6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.353929 7 O dyz 272 1.254698 11 O dxz
183 -0.734700 7 O dyz 278 -0.680688 11 O dxz
274 -0.641900 11 O dyz 154 0.468526 6 C dyz
249 0.434461 10 C dxz 57 -0.353377 2 C dyz
280 0.344075 11 O dyz 210 0.339162 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899913D+00
MO Center= 1.4D+00, -6.1D-01, -9.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.674968 2 C s 68 -1.036861 3 C s
10 -0.999254 1 C s 150 -0.957404 6 C dxx
165 0.836081 7 O s 176 0.794952 7 O dyy
153 0.777462 6 C dyy 235 -0.740179 10 C py
178 -0.730453 7 O dzz 140 -0.717752 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935682D+00
MO Center= 4.6D-01, -1.2D+00, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.765304 10 C dxy 10 -1.348952 1 C s
43 1.307520 2 C s 209 1.287713 8 N dxy
14 -1.220859 1 C s 56 1.175644 2 C dyy
150 1.090172 6 C dxx 233 1.079182 10 C s
165 -0.984787 7 O s 153 -0.969417 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048847D+00
MO Center= 1.5D+00, -5.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.619780 7 O dxz 181 -1.175347 7 O dxz
274 1.041291 11 O dyz 280 -0.755067 11 O dyz
152 -0.699081 6 C dxz 272 0.558547 11 O dxz
251 -0.462777 10 C dyz 168 0.405758 7 O pz
278 -0.400636 11 O dxz 265 -0.295407 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067209D+00
MO Center= 3.2D-01, -1.3D+00, -3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.495202 11 O dyz 175 -1.171349 7 O dxz
280 -1.104114 11 O dyz 181 0.868748 7 O dxz
251 -0.741664 10 C dyz 272 0.656853 11 O dxz
152 0.606890 6 C dxz 278 -0.488879 11 O dxz
55 0.455027 2 C dxz 265 -0.432309 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319814D+00
MO Center= 1.3D+00, -6.6D-01, -9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.148106 7 O s 151 1.989128 6 C dxy
262 1.800584 11 O s 194 1.614325 8 N s
250 -1.604114 10 C dyy 14 -1.413071 1 C s
174 -1.378621 7 O dxy 180 1.363273 7 O dxy
68 -1.183567 3 C s 271 -1.138203 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329918D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.939013 11 O s 165 2.536571 7 O s
151 -2.332131 6 C dxy 97 1.720627 4 N s
250 -1.617513 10 C dyy 174 1.400891 7 O dxy
180 -1.396269 7 O dxy 166 -1.304825 7 O px
150 -1.278303 6 C dxx 153 -1.279587 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340529D+00
MO Center= -4.7D-01, -1.8D+00, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.850112 11 O s 247 -2.068551 10 C dxx
39 1.909256 2 C s 248 -1.679725 10 C dxy
264 1.582432 11 O py 10 -1.551125 1 C s
43 -1.207529 2 C s 235 1.145759 10 C py
97 1.118820 4 N s 151 1.060779 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378330D+00
MO Center= 1.1D+00, -7.5D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.967065 7 O s 262 -5.718458 11 O s
39 4.786653 2 C s 235 -3.627626 10 C py
137 -2.797966 6 C px 166 -2.637888 7 O px
150 -2.514750 6 C dxx 250 2.244589 10 C dyy
68 -2.087823 3 C s 264 -2.076229 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653159D+00
MO Center= -8.4D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.073235 3 C s 35 4.998105 2 C s
14 4.654396 1 C s 43 -4.511678 2 C s
64 4.262735 3 C s 39 3.835099 2 C s
237 2.360581 10 C s 52 -2.248486 2 C dzz
47 -2.233500 2 C dxx 50 -2.222765 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824498D+00
MO Center= 8.7D-01, -4.2D-02, -5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.100047 6 C s 132 4.528527 6 C s
233 -3.595360 10 C s 229 -3.257496 10 C s
68 2.663657 3 C s 150 -2.628731 6 C dxx
144 -2.521045 6 C dxx 149 -2.498315 6 C dzz
147 -2.469172 6 C dyy 155 -2.318677 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826434D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.307799 1 C s 6 6.333268 1 C s
43 -5.020222 2 C s 14 4.955749 1 C s
21 -3.097410 1 C dyy 23 -3.104993 1 C dzz
18 -3.059000 1 C dxx 27 -2.585135 1 C dyy
29 -2.491074 1 C dzz 24 -2.417857 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851140D+00
MO Center= 1.9D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.247419 6 C s 233 6.180285 10 C s
229 4.046682 10 C s 43 -3.505656 2 C s
132 3.188435 6 C s 14 2.984553 1 C s
198 -2.514310 8 N s 68 -2.245221 3 C s
244 -2.186015 10 C dyy 241 -2.145199 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970092D+00
MO Center= -9.3D-01, 3.9D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.775439 2 C s 68 -6.498034 3 C s
233 -5.814435 10 C s 35 3.803560 2 C s
10 -3.205855 1 C s 64 -3.125102 3 C s
43 -2.578918 2 C s 52 -2.149201 2 C dzz
47 -2.108113 2 C dxx 50 -2.116847 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.287023D+01
MO Center= 8.8D-01, 1.3D+00, -4.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.557614 4 N s 93 5.928395 4 N s
110 -3.202480 4 N dzz 111 -3.150540 4 N dxx
105 -3.132995 4 N dxx 108 -3.140618 4 N dyy
114 -3.110166 4 N dyy 116 -2.885951 4 N dzz
194 2.783476 8 N s 233 -2.418715 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289748D+01
MO Center= 9.0D-01, -7.6D-01, -6.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.809493 8 N s 190 5.924805 8 N s
207 -3.202375 8 N dzz 202 -3.143501 8 N dxx
211 -3.151424 8 N dyy 205 -3.130976 8 N dyy
208 -3.137796 8 N dxx 213 -2.907218 8 N dzz
68 -2.070838 3 C s 101 1.897556 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784567D+01
MO Center= 2.7D+00, 1.6D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.619901 7 O s 161 7.289409 7 O s
173 -3.230251 7 O dxx 176 -3.215467 7 O dyy
178 -3.227656 7 O dzz 182 -2.816036 7 O dyy
184 -2.781476 7 O dzz 179 -2.677422 7 O dxx
43 2.586220 2 C s 137 -2.268153 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789399D+01
MO Center= -7.9D-01, -2.0D+00, 3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.205721 11 O s 258 7.176782 11 O s
273 -3.237377 11 O dyy 270 -3.220930 11 O dxx
275 -3.224865 11 O dzz 235 2.901549 10 C py
276 -2.867290 11 O dxx 281 -2.867375 11 O dzz
279 -2.754473 11 O dyy 39 -2.643584 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546992D+01
MO Center= -9.2D-01, 5.5D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.854170 2 C s 14 6.765885 1 C s
68 5.393421 3 C s 39 4.930158 2 C s
35 4.688285 2 C s 136 3.854971 6 C s
64 3.552702 3 C s 237 3.492416 10 C s
233 3.415078 10 C s 31 -3.361519 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563613D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.730109 1 C s 6 5.417190 1 C s
39 -4.955363 2 C s 2 -4.239286 1 C s
136 -3.992185 6 C s 14 3.002683 1 C s
27 -2.835085 1 C dyy 29 -2.640533 1 C dzz
21 -2.602489 1 C dyy 23 -2.615185 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598675D+01
MO Center= -4.7D-01, 1.7D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.072956 10 C s 68 -4.781462 3 C s
229 3.773453 10 C s 43 -3.653265 2 C s
14 3.607080 1 C s 64 -3.519430 3 C s
136 3.169676 6 C s 225 -3.121339 10 C s
60 3.012851 3 C s 198 -2.626285 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600280D+01
MO Center= 7.0D-01, -4.4D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.461713 6 C s 233 -4.277070 10 C s
132 3.995942 6 C s 43 -3.910369 2 C s
128 -3.684708 6 C s 150 -2.981757 6 C dxx
153 -2.907228 6 C dyy 155 -2.748504 6 C dzz
229 -2.555489 10 C s 225 2.372362 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638741D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.623407 2 C s 233 -6.610286 10 C s
68 -5.639578 3 C s 136 -4.990227 6 C s
35 3.699652 2 C s 31 -2.856787 2 C s
43 -2.728179 2 C s 64 -2.609263 3 C s
132 -2.539183 6 C s 14 2.258878 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151965D+01
MO Center= 8.9D-01, 5.2D-01, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.173909 4 N s 194 6.987906 8 N s
89 -3.542550 4 N s 93 3.276727 4 N s
136 -3.197289 6 C s 68 -3.131058 3 C s
111 -2.984059 4 N dxx 114 -2.918895 4 N dyy
186 -2.831388 8 N s 233 -2.843827 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198353D+01
MO Center= 8.9D-01, 1.6D-02, -5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.182946 8 N s 97 -5.220684 4 N s
186 -3.573902 8 N s 190 3.575808 8 N s
93 -3.168788 4 N s 89 2.859513 4 N s
101 2.834170 4 N s 208 -2.844799 8 N dxx
211 -2.798151 8 N dyy 198 -2.749375 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758782D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790223 7 O s 161 5.005501 7 O s
157 -4.262763 7 O s 43 2.917721 2 C s
156 2.650378 7 O s 182 -2.602629 7 O dyy
184 -2.570662 7 O dzz 137 -2.524794 6 C px
179 -2.504405 7 O dxx 194 -2.384335 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781190D+01
MO Center= -8.2D-01, -2.0D+00, 3.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.476903 11 O s 258 4.915843 11 O s
254 -4.280367 11 O s 235 3.247488 10 C py
39 -3.056523 2 C s 276 -2.680554 11 O dxx
281 -2.674874 11 O dzz 253 2.654376 11 O s
279 -2.594510 11 O dyy 40 -2.348565 2 C px
center of mass
--------------
x = 0.12117307 y = -0.05591415 z = -0.00744744
moments of inertia (a.u.)
------------------
600.717655034784 -150.579668760204 80.566797258636
-150.579668760204 1252.903199032543 3.333714161545
80.566797258636 3.333714161545 1831.969158095516
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.712310 -0.691305 -0.691305 0.670301
1 0 1 0 1.603260 0.906716 0.906716 -0.210172
1 0 0 1 0.065052 0.017213 0.017213 0.030627
2 2 0 0 -45.789071 -363.724537 -363.724537 681.660004
2 1 1 0 -4.230369 -36.384156 -36.384156 68.537943
2 1 0 1 0.400235 22.289423 22.289423 -44.178612
2 0 2 0 -36.775068 -179.843959 -179.843959 322.912850
2 0 1 1 0.312559 0.617360 0.617360 -0.922161
2 0 0 2 -39.165728 -23.776236 -23.776236 8.386744
Line search:
step= 1.00 grad=-3.2D-07 hess= 2.7D-08 energy= -454.294917 mode=accept
new step= 1.00 predicted energy= -454.294917
--------
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 -2.70854484 0.22925842 0.18170702
2 C 6.0000 -1.21466820 0.26874515 0.08464936
3 C 6.0000 -0.49509618 1.40614316 0.05098427
4 N 7.0000 0.87907243 1.41891878 -0.04037140
5 H 1.0000 1.38886415 2.28585135 -0.06585600
6 C 6.0000 1.65520870 0.27429120 -0.10663382
7 O 8.0000 2.86563710 0.29689026 -0.18769252
8 N 7.0000 0.90392252 -0.88413474 -0.07028852
9 H 1.0000 1.42513205 -1.74788456 -0.11413484
10 C 6.0000 -0.49167139 -1.00328695 0.02212034
11 O 8.0000 -1.01098328 -2.10328737 0.04521134
12 H 1.0000 -3.12399837 1.23443178 0.23606856
13 H 1.0000 -3.02536831 -0.32782080 1.06385096
14 H 1.0000 -3.14046153 -0.28035627 -0.68028048
15 H 1.0000 -0.95902395 2.38134333 0.09406482
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6194006311
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6703006222 -0.2101715325 0.0306271216
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52263E-06
Largest S eigenvalue : 8.01944E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 13198.2
Time prior to 1st pass: 13198.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949165178 -8.94D+02 6.43D-06 1.65D-06 13280.2
d= 0,ls=0.0,diis 2 -454.2949157432 7.75D-07 1.47D-05 8.56D-06 13362.1
d= 0,ls=0.0,diis 3 -454.2949116263 4.12D-06 1.02D-05 4.61D-05 13444.1
d= 0,ls=0.0,diis 4 -454.2949166913 -5.06D-06 5.73D-07 1.57D-07 13526.0
d= 0,ls=0.0,diis 5 -454.2949167070 -1.57D-08 4.01D-08 2.18D-09 13608.0
Total DFT energy = -454.294916707041
One electron energy = -1488.527872259718
Coulomb energy = 655.100455159016
Exchange-Corr. energy = -60.486900237476
Nuclear repulsion energy = 439.619400631137
Numeric. integr. density = 65.999948253771
Total iterative time = 409.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911797D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044173 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911550D+01
MO Center= -1.0D+00, -2.1D+00, 4.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047181 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439528D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457122 4 N s
97 0.058615 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438081D+01
MO Center= 9.0D-01, -8.8D-01, -7.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457103 8 N s
194 0.066762 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033511D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076048 6 C s 132 0.026752 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030180D+01
MO Center= -4.9D-01, -1.0D+00, 2.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452865 10 C s
233 0.063053 10 C s 229 0.029127 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025851D+01
MO Center= -5.0D-01, 1.4D+00, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452711 3 C s
68 0.056790 3 C s 64 0.032920 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020957D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452627 2 C s
39 0.057146 2 C s 43 -0.051875 2 C s
14 0.047235 1 C s 35 0.033902 2 C s
44 0.025212 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018605D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057051 1 C s 6 0.037570 1 C s
14 0.035358 1 C s 43 -0.035203 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091550D+00
MO Center= 1.6D+00, 9.1D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331618 7 O s 132 0.246647 6 C s
165 0.219876 7 O s 190 0.196427 8 N s
93 0.186795 4 N s 258 0.129999 11 O s
157 -0.114542 7 O s 136 0.111880 6 C s
128 -0.107280 6 C s 229 0.106519 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059768D+00
MO Center= -2.3D-01, -1.3D+00, 1.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409373 11 O s 262 0.298783 11 O s
229 0.212477 10 C s 161 -0.185811 7 O s
165 -0.147395 7 O s 254 -0.141836 11 O s
233 0.106675 10 C s 225 -0.096476 10 C s
253 -0.092097 11 O s 260 0.091779 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923226D-01
MO Center= 1.0D+00, 7.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366235 4 N s 161 -0.281152 7 O s
165 -0.195810 7 O s 64 0.162795 3 C s
97 0.148990 4 N s 89 -0.123235 4 N s
190 0.122187 8 N s 258 -0.122205 11 O s
133 -0.121376 6 C px 129 -0.097760 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403600D-01
MO Center= 7.3D-01, -3.7D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420003 8 N s 93 -0.226835 4 N s
194 0.195466 8 N s 258 -0.176091 11 O s
186 -0.143641 8 N s 97 -0.125109 4 N s
262 -0.116262 11 O s 134 -0.095352 6 C py
185 -0.094189 8 N s 230 0.086830 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306106D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335360 2 C s 64 0.226868 3 C s
6 0.195411 1 C s 14 0.139781 1 C s
93 -0.139597 4 N s 39 0.137236 2 C s
43 -0.129428 2 C s 31 -0.127759 2 C s
229 0.105485 10 C s 30 -0.086096 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276148D-01
MO Center= -1.0D+00, 6.1D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309703 1 C s 64 -0.263785 3 C s
132 0.162170 6 C s 94 0.140674 4 N px
10 0.119254 1 C s 2 -0.114295 1 C s
161 -0.101219 7 O s 68 -0.099426 3 C s
36 -0.094671 2 C px 90 0.094920 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914741D-01
MO Center= -3.3D-01, 1.5D-01, 2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209664 10 C s 6 0.202392 1 C s
35 -0.120628 2 C s 64 0.113603 3 C s
95 0.113727 4 N py 190 0.112765 8 N s
191 0.110939 8 N px 215 0.110385 9 H s
231 -0.099239 10 C py 132 -0.094284 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756898D-01
MO Center= 5.9D-01, -1.9D-04, -3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234446 6 C s 229 -0.213598 10 C s
191 0.168301 8 N px 258 0.146785 11 O s
192 0.142719 8 N py 95 -0.134852 4 N py
64 0.129146 3 C s 262 0.127014 11 O s
118 -0.122742 5 H s 187 0.111470 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842705D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218600 4 N px 35 0.198517 2 C s
65 -0.187587 3 C px 90 0.148077 4 N px
6 -0.137289 1 C s 61 -0.131891 3 C px
118 0.123962 5 H s 98 0.101214 4 N px
191 0.100121 8 N px 215 0.099359 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777972D-01
MO Center= -3.4D-02, 1.4D-01, 4.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165630 6 C py 230 0.164847 10 C px
95 -0.163354 4 N py 37 0.159320 2 C py
191 -0.143858 8 N px 130 0.114194 6 C py
91 -0.111914 4 N py 226 0.112051 10 C px
64 0.110045 3 C s 33 0.109444 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337581D-01
MO Center= 4.0D-01, 3.5D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215477 8 N py 215 -0.176138 9 H s
66 0.148994 3 C py 188 0.147769 8 N py
313 0.136550 15 H s 214 -0.129277 9 H s
95 0.125350 4 N py 65 -0.110148 3 C px
118 0.108975 5 H s 312 0.109338 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948471D-01
MO Center= 7.3D-01, 1.2D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198340 6 C pz 96 0.173467 4 N pz
193 0.173794 8 N pz 197 0.142122 8 N pz
100 0.140444 4 N pz 131 0.131710 6 C pz
232 0.126473 10 C pz 164 0.123638 7 O pz
92 0.113930 4 N pz 189 0.114159 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854605D-01
MO Center= -9.2D-02, 1.2D-01, 9.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179408 11 O s 262 -0.179138 11 O s
66 0.172019 3 C py 260 0.165911 11 O py
229 0.146766 10 C s 313 0.139525 15 H s
62 0.125963 3 C py 165 -0.125090 7 O s
132 0.120381 6 C s 95 -0.118982 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548054D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299342 7 O px 165 0.291645 7 O s
161 0.227138 7 O s 158 0.215137 7 O px
133 -0.205659 6 C px 166 0.194993 7 O px
129 -0.140741 6 C px 14 0.137101 1 C s
132 -0.130506 6 C s 43 -0.116893 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414441D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243528 11 O s 260 0.233243 11 O py
231 -0.181096 10 C py 258 -0.173795 11 O s
256 0.167134 11 O py 264 0.150481 11 O py
259 0.146345 11 O px 8 0.130653 1 C py
227 -0.122934 10 C py 255 0.104172 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386007D-01
MO Center= -1.4D+00, -5.4D-02, 8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218335 1 C pz 5 0.155931 1 C pz
303 -0.150628 14 H s 293 0.148247 13 H s
13 0.137470 1 C pz 135 -0.129786 6 C pz
38 0.118188 2 C pz 164 -0.116596 7 O pz
302 -0.106434 14 H s 232 0.104548 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180443D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249259 1 C px 36 -0.239724 2 C px
3 0.171507 1 C px 32 -0.162600 2 C px
40 -0.139898 2 C px 11 0.138257 1 C px
35 0.108932 2 C s 94 -0.102338 4 N px
230 0.093360 10 C px 43 0.092519 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102570D-01
MO Center= -7.3D-01, -6.1D-01, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212197 11 O pz 232 0.200337 10 C pz
265 0.176599 11 O pz 96 -0.146889 4 N pz
257 0.144614 11 O pz 9 -0.143576 1 C pz
193 0.137831 8 N pz 228 0.134485 10 C pz
236 0.121581 10 C pz 100 -0.118642 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012206D-01
MO Center= -2.3D+00, 2.0D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245171 1 C py 283 0.218077 12 H s
4 0.176266 1 C py 282 0.154706 12 H s
12 0.151300 1 C py 231 0.131395 10 C py
284 0.122020 12 H s 37 -0.107952 2 C py
293 -0.107074 13 H s 259 -0.106070 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718016D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209182 4 N pz 164 -0.201464 7 O pz
67 0.194470 3 C pz 100 0.180266 4 N pz
168 -0.169036 7 O pz 71 0.138728 3 C pz
92 0.137574 4 N pz 160 -0.137462 7 O pz
63 0.128992 3 C pz 135 -0.118939 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092078D-01
MO Center= 1.9D+00, -4.1D-02, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361534 7 O py 167 0.324277 7 O py
159 0.251144 7 O py 151 0.150341 6 C dxy
259 -0.129721 11 O px 190 0.128977 8 N s
263 -0.115693 11 O px 260 0.104786 11 O py
255 -0.090550 11 O px 264 0.089454 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009597D-01
MO Center= 7.9D-01, -9.2D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304375 8 N pz 197 0.280996 8 N pz
261 -0.239120 11 O pz 164 -0.215759 7 O pz
265 -0.209371 11 O pz 189 0.200958 8 N pz
168 -0.187742 7 O pz 257 -0.163318 11 O pz
160 -0.147568 7 O pz 201 0.075319 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809070D-01
MO Center= -2.1D-01, -1.4D+00, -3.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327407 11 O px 263 0.305838 11 O px
255 0.228084 11 O px 163 0.182450 7 O py
167 0.171107 7 O py 260 -0.154452 11 O py
264 -0.143515 11 O py 191 0.127789 8 N px
159 0.126241 7 O py 256 -0.106828 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558864D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243326 2 C pz 100 -0.228037 4 N pz
96 -0.226871 4 N pz 42 0.208228 2 C pz
71 0.163570 3 C pz 34 0.160390 2 C pz
67 0.160436 3 C pz 164 0.159526 7 O pz
92 -0.150689 4 N pz 168 0.146783 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.693617D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583484 2 C pz 75 -0.549644 3 C pz
71 -0.408275 3 C pz 236 0.281235 10 C pz
67 -0.264567 3 C pz 42 0.243689 2 C pz
104 0.222991 4 N pz 232 0.208121 10 C pz
17 -0.194058 1 C pz 265 -0.186615 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.469498D-02
MO Center= -7.7D-03, 2.9D+00, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.428398 1 C s 315 -2.392600 15 H s
237 1.647929 10 C s 74 1.518806 3 C py
43 -1.398178 2 C s 120 -1.056520 5 H s
44 0.987893 2 C px 72 0.611942 3 C s
239 0.605118 10 C py 73 -0.549873 3 C px
Vector 36 Occ=0.000000D+00 E=-5.705963D-03
MO Center= 8.9D-01, 2.0D-02, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626883 2 C pz 139 0.535043 6 C pz
135 0.333582 6 C pz 75 -0.326054 3 C pz
240 -0.319537 10 C pz 236 -0.303557 10 C pz
168 -0.251138 7 O pz 131 0.220145 6 C pz
172 -0.214434 7 O pz 42 0.210600 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.211454D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.719250 1 C s 43 -4.962840 2 C s
237 2.685535 10 C s 285 -1.594805 12 H s
305 -1.222011 14 H s 295 -1.215272 13 H s
120 1.161419 5 H s 72 -1.044622 3 C s
239 0.901612 10 C py 44 0.837038 2 C px
Vector 38 Occ=0.000000D+00 E= 4.484631D-03
MO Center= 5.9D-01, -7.3D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847283 2 C s 217 -1.645179 9 H s
315 1.638537 15 H s 101 1.478637 4 N s
14 -1.356288 1 C s 140 -1.356372 6 C s
44 -1.335201 2 C px 237 -1.106997 10 C s
285 1.098611 12 H s 238 0.849541 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561931D-02
MO Center= -3.1D-01, 3.3D-01, -2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.833228 1 C s 43 -3.710570 2 C s
315 3.260889 15 H s 217 1.984762 9 H s
120 -1.891845 5 H s 72 -1.691959 3 C s
74 -1.614309 3 C py 305 -1.577036 14 H s
295 -1.411284 13 H s 198 1.192828 8 N s
Vector 40 Occ=0.000000D+00 E= 2.831272D-02
MO Center= -1.6D+00, 2.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.976598 13 H s 305 -1.921762 14 H s
75 1.129695 3 C pz 46 -0.985379 2 C pz
240 0.551509 10 C pz 143 0.546069 6 C pz
104 -0.428346 4 N pz 201 -0.334664 8 N pz
43 0.311523 2 C s 17 -0.308473 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.741739D-02
MO Center= -1.2D+00, 7.7D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.068849 1 C s 43 -10.023677 2 C s
237 4.985861 10 C s 44 3.236736 2 C px
315 3.133414 15 H s 285 -3.102688 12 H s
15 2.490484 1 C px 45 2.227352 2 C py
72 -2.054947 3 C s 101 -2.059591 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655134D-02
MO Center= -7.3D-01, 3.6D-01, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.371822 1 C s 285 4.082328 12 H s
43 -3.902158 2 C s 237 3.144398 10 C s
315 -2.434975 15 H s 44 2.312798 2 C px
198 -1.853853 8 N s 15 1.776002 1 C px
295 -1.605598 13 H s 305 -1.499609 14 H s
Vector 43 Occ=0.000000D+00 E= 5.321886D-02
MO Center= -1.2D+00, 1.8D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.189182 14 H s 295 3.167128 13 H s
46 1.738079 2 C pz 17 -1.727879 1 C pz
75 -1.306957 3 C pz 240 -0.998927 10 C pz
143 -0.979641 6 C pz 201 0.581065 8 N pz
104 0.401188 4 N pz 71 0.170277 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.811752D-02
MO Center= -4.5D-01, 2.9D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.542455 1 C pz 295 -1.296504 13 H s
75 1.281460 3 C pz 305 1.142165 14 H s
143 -0.959008 6 C pz 240 -0.831393 10 C pz
46 -0.824649 2 C pz 294 -0.360623 13 H s
304 0.341502 14 H s 201 0.332015 8 N pz
Vector 45 Occ=0.000000D+00 E= 7.215472D-02
MO Center= 5.2D-01, 2.9D-01, -2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.771127 15 H s 43 5.328290 2 C s
285 4.142863 12 H s 72 3.145511 3 C s
74 3.121943 3 C py 101 -2.801669 4 N s
141 -2.751451 6 C px 14 -2.347938 1 C s
44 -1.624788 2 C px 198 -1.553533 8 N s
Vector 46 Occ=0.000000D+00 E= 7.380905D-02
MO Center= -6.2D-01, 7.7D-01, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.102241 2 C s 14 -18.244715 1 C s
237 -8.592747 10 C s 44 -8.398013 2 C px
72 6.027918 3 C s 15 -4.906881 1 C px
73 3.171542 3 C px 45 -3.069292 2 C py
101 -3.079630 4 N s 140 2.898302 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233791D-02
MO Center= -1.1D+00, 9.4D-01, 9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.687940 1 C s 43 -15.563915 2 C s
237 8.922106 10 C s 44 7.703767 2 C px
315 -7.626407 15 H s 74 7.165759 3 C py
15 5.496255 1 C px 239 5.221843 10 C py
140 -5.076154 6 C s 45 2.134627 2 C py
Vector 48 Occ=0.000000D+00 E= 9.324222D-02
MO Center= -5.7D-01, 1.8D+00, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.936209 6 C s 315 -4.871661 15 H s
74 4.501363 3 C py 73 -3.024679 3 C px
120 -2.790917 5 H s 101 -2.390685 4 N s
72 2.254338 3 C s 238 -1.928252 10 C px
237 1.849728 10 C s 44 1.680089 2 C px
Vector 49 Occ=0.000000D+00 E= 9.830456D-02
MO Center= -7.8D-01, 2.8D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.936364 1 C pz 46 -1.081519 2 C pz
294 -1.021751 13 H s 304 0.991774 14 H s
295 -0.940418 13 H s 305 0.793337 14 H s
236 -0.446863 10 C pz 139 -0.408094 6 C pz
13 0.382578 1 C pz 201 0.381901 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085204D-01
MO Center= 7.0D-02, -4.2D-01, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.847656 8 N s 73 7.001307 3 C px
101 -7.021321 4 N s 43 5.528119 2 C s
14 -5.236343 1 C s 140 -5.232128 6 C s
237 -4.985334 10 C s 120 -4.130454 5 H s
45 4.083796 2 C py 217 3.174605 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127224D-01
MO Center= 7.8D-02, -5.2D-01, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.828193 14 H s 295 -2.747973 13 H s
240 2.676794 10 C pz 143 -1.674857 6 C pz
17 1.661899 1 C pz 46 -1.542462 2 C pz
75 0.899409 3 C pz 269 -0.450902 11 O pz
14 -0.362299 1 C s 238 0.307159 10 C px
Vector 52 Occ=0.000000D+00 E= 1.141588D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.084036 1 C s 43 -9.400232 2 C s
238 -6.315050 10 C px 285 -4.025720 12 H s
237 3.909021 10 C s 217 3.751800 9 H s
198 3.673255 8 N s 45 3.522202 2 C py
295 -2.597771 13 H s 305 -2.544795 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198520D-01
MO Center= 2.8D-01, 3.4D-01, 9.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.188392 1 C s 140 -7.484001 6 C s
73 6.147491 3 C px 237 4.645266 10 C s
141 4.302942 6 C px 142 -4.247502 6 C py
74 3.415841 3 C py 72 2.847491 3 C s
315 -2.681966 15 H s 266 -2.170755 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223318D-01
MO Center= -1.1D+00, 5.8D-01, 4.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.583112 1 C pz 295 -4.272472 13 H s
305 4.154385 14 H s 46 -1.453798 2 C pz
43 -1.172393 2 C s 143 1.159609 6 C pz
75 -0.921574 3 C pz 294 -0.842979 13 H s
304 0.833337 14 H s 104 -0.537974 4 N pz
Vector 55 Occ=0.000000D+00 E= 1.266725D-01
MO Center= -3.3D-01, -4.0D-01, 3.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.526971 2 C s 14 -13.813829 1 C s
238 9.520865 10 C px 45 -9.232620 2 C py
44 -7.664052 2 C px 142 5.397942 6 C py
72 4.625060 3 C s 15 -4.337373 1 C px
285 -3.824528 12 H s 237 -3.254363 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334915D-01
MO Center= 1.5D-01, -2.0D-01, -1.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.390027 1 C s 140 -7.635860 6 C s
315 4.414971 15 H s 141 4.349204 6 C px
73 4.320020 3 C px 237 4.111204 10 C s
120 -3.542361 5 H s 238 3.377825 10 C px
16 -3.211759 1 C py 305 -2.989281 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417661D-01
MO Center= 8.7D-02, 8.7D-01, 6.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.851965 2 C s 14 -11.083764 1 C s
315 -8.830678 15 H s 72 8.675738 3 C s
74 5.495705 3 C py 103 -5.349175 4 N py
217 -4.146056 9 H s 68 -3.924072 3 C s
142 -3.654636 6 C py 285 3.466471 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442214D-01
MO Center= -9.9D-01, -4.7D-02, 7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.749859 2 C pz 240 -3.564588 10 C pz
75 -3.224111 3 C pz 17 -2.491225 1 C pz
143 0.722502 6 C pz 44 0.645002 2 C px
42 -0.449159 2 C pz 295 0.379870 13 H s
305 -0.354213 14 H s 43 -0.301356 2 C s
Vector 59 Occ=0.000000D+00 E= 1.532906D-01
MO Center= -1.4D+00, 4.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.449363 2 C s 14 11.737355 1 C s
140 7.788677 6 C s 285 -6.693907 12 H s
16 4.802881 1 C py 73 4.632843 3 C px
72 -4.435559 3 C s 315 3.907566 15 H s
101 -3.093291 4 N s 237 2.865956 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616360D-01
MO Center= -9.2D-01, 7.9D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.967352 2 C s 285 -6.977931 12 H s
315 6.570544 15 H s 74 -6.432917 3 C py
14 -5.741712 1 C s 140 -5.483288 6 C s
15 -4.895452 1 C px 142 -4.105143 6 C py
101 3.851196 4 N s 102 3.587690 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728561D-01
MO Center= -6.7D-01, -2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.879201 2 C s 14 -21.241727 1 C s
44 -11.432499 2 C px 237 -10.384186 10 C s
239 -6.743647 10 C py 15 -5.849386 1 C px
140 5.605265 6 C s 72 5.479196 3 C s
142 -5.427030 6 C py 74 -4.108369 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738476D-01
MO Center= -1.5D+00, 1.2D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.355758 14 H s 295 5.047692 13 H s
43 4.512995 2 C s 17 -4.109389 1 C pz
14 -3.758665 1 C s 44 -2.184160 2 C px
104 -2.024195 4 N pz 46 1.972993 2 C pz
237 -1.921929 10 C s 240 -1.866661 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810305D-01
MO Center= -5.0D-01, -1.3D-01, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.329568 1 C s 43 -11.349522 2 C s
238 8.743171 10 C px 45 7.231835 2 C py
198 -6.972386 8 N s 15 6.290193 1 C px
16 -5.876300 1 C py 237 5.207370 10 C s
285 5.117190 12 H s 142 -3.681329 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963611D-01
MO Center= -5.0D-01, 4.1D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.800570 2 C s 14 39.254568 1 C s
44 21.711703 2 C px 237 20.288736 10 C s
15 8.779736 1 C px 45 7.167161 2 C py
238 -6.723643 10 C px 72 -6.562923 3 C s
239 6.439438 10 C py 101 -5.162158 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980013D-01
MO Center= 4.7D-01, 4.5D-01, -2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.454181 4 N s 140 -7.506194 6 C s
198 6.908287 8 N s 14 -5.310520 1 C s
136 -5.157112 6 C s 73 -4.716836 3 C px
74 4.529269 3 C py 315 -4.202437 15 H s
43 4.104890 2 C s 39 3.163670 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999208D-01
MO Center= -1.2D+00, 9.1D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.730273 1 C s 43 -4.729924 2 C s
44 2.537515 2 C px 237 2.480829 10 C s
294 -2.302317 13 H s 304 2.205819 14 H s
75 -2.035158 3 C pz 240 1.789852 10 C pz
104 1.647650 4 N pz 201 -1.572106 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055796D-01
MO Center= -1.4D+00, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.306401 1 C s 43 -67.260688 2 C s
237 31.653638 10 C s 44 29.040760 2 C px
15 14.767757 1 C px 72 -14.212698 3 C s
45 13.256295 2 C py 140 -11.540455 6 C s
239 5.287052 10 C py 199 5.140148 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117793D-01
MO Center= -1.5D-02, 2.6D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.930418 6 C s 14 14.988769 1 C s
238 11.409945 10 C px 73 9.857578 3 C px
237 7.319506 10 C s 72 6.668970 3 C s
15 6.153344 1 C px 198 -6.081974 8 N s
74 5.923612 3 C py 102 5.648716 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126969D-01
MO Center= 8.7D-01, -1.2D-01, -7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.055329 8 N pz 46 2.620705 2 C pz
104 2.393146 4 N pz 240 -2.375346 10 C pz
14 -2.068007 1 C s 143 -2.054969 6 C pz
75 -1.837640 3 C pz 295 1.572641 13 H s
305 -1.386199 14 H s 140 1.329679 6 C s
Vector 70 Occ=0.000000D+00 E= 2.345097D-01
MO Center= 3.2D-02, 7.7D-01, 8.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.803550 1 C s 43 -20.361137 2 C s
140 -17.190936 6 C s 73 8.504280 3 C px
44 6.746224 2 C px 45 6.746305 2 C py
15 6.609527 1 C px 72 -6.218722 3 C s
198 6.112040 8 N s 315 5.936829 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409815D-01
MO Center= 1.0D-01, 1.0D-01, 7.2D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.059210 4 N s 74 5.872147 3 C py
315 -5.297173 15 H s 14 -4.987430 1 C s
73 -4.865291 3 C px 136 -3.990532 6 C s
45 -3.598429 2 C py 238 -2.397623 10 C px
198 2.171470 8 N s 233 -1.824566 10 C s
Vector 72 Occ=0.000000D+00 E= 2.437992D-01
MO Center= -4.9D-01, -1.3D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.636655 1 C s 43 -21.506469 2 C s
73 8.438332 3 C px 44 7.721476 2 C px
45 7.639833 2 C py 237 7.315096 10 C s
140 -6.551171 6 C s 200 -6.435873 8 N py
15 6.355066 1 C px 238 -5.970066 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610014D-01
MO Center= -8.2D-02, 3.7D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.947068 2 C s 14 -12.522599 1 C s
140 -8.724366 6 C s 238 6.766659 10 C px
198 -5.859400 8 N s 237 -5.674559 10 C s
74 -5.398439 3 C py 44 -4.585321 2 C px
285 4.285250 12 H s 72 3.838379 3 C s
Vector 74 Occ=0.000000D+00 E= 2.631048D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.263024 2 C pz 240 -1.998867 10 C pz
172 1.898071 7 O pz 143 -1.842543 6 C pz
17 -1.540703 1 C pz 295 1.272606 13 H s
269 1.242546 11 O pz 305 -1.224885 14 H s
201 1.058548 8 N pz 168 -0.497812 7 O pz
Vector 75 Occ=0.000000D+00 E= 2.714811D-01
MO Center= 6.8D-01, -2.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.689294 2 C s 14 -15.170488 1 C s
44 -12.210511 2 C px 198 9.799505 8 N s
237 -9.466904 10 C s 238 6.945923 10 C px
45 -6.454299 2 C py 101 -6.301697 4 N s
140 -5.597236 6 C s 73 5.089600 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865706D-01
MO Center= 8.6D-01, 7.0D-01, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.239288 4 N s 198 -10.030804 8 N s
238 6.918218 10 C px 74 -6.193448 3 C py
72 -6.067936 3 C s 73 -5.363643 3 C px
315 5.208597 15 H s 43 -4.446116 2 C s
102 -3.623056 4 N px 103 3.640688 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982315D-01
MO Center= 5.0D-01, 8.5D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.985663 8 N s 74 -13.317756 3 C py
315 11.141096 15 H s 14 -9.605334 1 C s
103 8.756377 4 N py 237 -7.845768 10 C s
238 -6.010135 10 C px 45 4.825077 2 C py
119 -4.520713 5 H s 142 4.343248 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031819D-01
MO Center= -4.6D-01, -8.1D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.268965 1 C s 238 8.961550 10 C px
198 -6.709915 8 N s 74 5.822687 3 C py
216 5.340796 9 H s 200 4.856793 8 N py
237 4.700826 10 C s 15 4.635288 1 C px
239 4.503157 10 C py 199 -4.428269 8 N px
Vector 79 Occ=0.000000D+00 E= 3.043444D-01
MO Center= -2.1D-01, -1.3D+00, 5.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.009585 3 C px 140 -9.935403 6 C s
14 9.563582 1 C s 101 -8.422468 4 N s
45 7.974964 2 C py 233 -6.067063 10 C s
239 -6.058214 10 C py 136 -5.754922 6 C s
200 5.533714 8 N py 141 5.335355 6 C px
Vector 80 Occ=0.000000D+00 E= 3.179006D-01
MO Center= 1.3D-01, -9.7D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.271252 2 C px 240 -4.407131 10 C pz
43 -3.997671 2 C s 101 -3.845951 4 N s
140 -3.327648 6 C s 14 3.013293 1 C s
10 -2.839848 1 C s 46 2.848641 2 C pz
103 -2.497627 4 N py 15 2.299200 1 C px
Vector 81 Occ=0.000000D+00 E= 3.185849D-01
MO Center= -2.3D-01, 3.0D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.387052 2 C px 43 -8.718710 2 C s
101 -7.017532 4 N s 140 -5.940637 6 C s
14 5.785505 1 C s 10 -5.430939 1 C s
103 -5.135233 4 N py 119 4.747245 5 H s
15 4.377091 1 C px 237 3.926109 10 C s
Vector 82 Occ=0.000000D+00 E= 3.284209D-01
MO Center= 1.4D-01, 1.4D-01, 8.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.329064 1 C s 43 -16.738879 2 C s
237 9.302537 10 C s 142 7.855316 6 C py
199 6.496395 8 N px 72 -5.531920 3 C s
102 -5.239597 4 N px 39 -4.345286 2 C s
10 3.873448 1 C s 103 -3.842944 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412370D-01
MO Center= 1.2D+00, -8.9D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.532361 1 C s 140 -25.912273 6 C s
43 -22.484510 2 C s 44 19.545875 2 C px
237 18.444142 10 C s 141 11.133705 6 C px
15 6.633558 1 C px 45 5.565031 2 C py
39 -4.452254 2 C s 238 4.242974 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575355D-01
MO Center= 3.3D-01, -9.8D-02, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.899814 2 C s 14 -15.153712 1 C s
238 12.174282 10 C px 72 7.973382 3 C s
140 -6.660116 6 C s 102 5.812943 4 N px
44 -5.741204 2 C px 200 5.434520 8 N py
169 -5.332459 7 O s 74 5.212739 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645440D-01
MO Center= -5.0D-01, -4.6D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.912895 11 O s 74 7.745621 3 C py
200 -7.140972 8 N py 14 6.789058 1 C s
198 5.646427 8 N s 103 -5.537329 4 N py
45 -5.485255 2 C py 216 -5.362379 9 H s
237 5.000740 10 C s 142 4.920232 6 C py
Vector 86 Occ=0.000000D+00 E= 3.702075D-01
MO Center= 1.5D-01, -3.0D-01, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.402273 2 C s 14 -14.913860 1 C s
103 -9.737141 4 N py 44 -9.380449 2 C px
200 -8.321998 8 N py 237 -7.871697 10 C s
45 -6.548495 2 C py 238 6.207898 10 C px
72 5.747857 3 C s 198 -5.352491 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959277D-01
MO Center= 2.5D-01, -2.4D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.176582 2 C s 74 -6.938483 3 C py
169 -5.992923 7 O s 73 5.658928 3 C px
315 5.549751 15 H s 44 -5.370479 2 C px
239 -5.055151 10 C py 266 -4.626342 11 O s
198 3.864677 8 N s 39 -3.711151 2 C s
Vector 88 Occ=0.000000D+00 E= 4.206965D-01
MO Center= 3.0D-01, -4.3D-01, -8.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.554847 2 C s 14 37.119553 1 C s
44 17.641324 2 C px 237 16.720560 10 C s
169 10.661987 7 O s 72 -9.664659 3 C s
15 8.122527 1 C px 140 -7.869133 6 C s
45 6.723469 2 C py 266 -5.930196 11 O s
Vector 89 Occ=0.000000D+00 E= 4.237386D-01
MO Center= -2.0D+00, 5.1D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.185317 1 C pz 43 -2.717159 2 C s
14 2.300709 1 C s 305 2.085178 14 H s
295 -2.004135 13 H s 304 1.912708 14 H s
294 -1.874943 13 H s 46 -1.282769 2 C pz
44 1.140627 2 C px 237 1.048868 10 C s
Vector 90 Occ=0.000000D+00 E= 4.478513D-01
MO Center= -7.2D-01, 4.4D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.127778 2 C s 14 -9.500329 1 C s
233 8.840864 10 C s 68 -8.742966 3 C s
72 6.631592 3 C s 101 6.453260 4 N s
198 -5.587817 8 N s 39 5.369249 2 C s
44 -5.277026 2 C px 103 -4.836129 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539564D-01
MO Center= -1.1D+00, -2.0D-01, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.320515 1 C s 43 -47.259829 2 C s
237 23.374578 10 C s 44 20.380491 2 C px
140 -11.925618 6 C s 15 11.348429 1 C px
45 10.832564 2 C py 39 9.418389 2 C s
72 -7.864724 3 C s 68 -7.191622 3 C s
Vector 92 Occ=0.000000D+00 E= 4.618775D-01
MO Center= 6.3D-01, 2.3D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.379576 3 C s 199 7.658514 8 N px
233 7.237503 10 C s 10 -5.532070 1 C s
102 4.420582 4 N px 73 4.243910 3 C px
119 -3.951368 5 H s 266 3.928635 11 O s
40 -3.750518 2 C px 216 -3.562001 9 H s
Vector 93 Occ=0.000000D+00 E= 4.710484D-01
MO Center= -1.1D+00, 4.3D-01, 6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.945676 1 C pz 295 -1.438617 13 H s
305 1.330575 14 H s 43 1.031377 2 C s
294 -0.956810 13 H s 304 0.933143 14 H s
14 -0.900251 1 C s 75 -0.795994 3 C pz
13 -0.683577 1 C pz 293 0.594477 13 H s
Vector 94 Occ=0.000000D+00 E= 4.877848D-01
MO Center= -2.0D+00, 8.9D-03, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.948472 1 C s 43 -12.312286 2 C s
136 -6.785392 6 C s 238 -6.781553 10 C px
266 -5.785630 11 O s 237 5.220565 10 C s
233 4.936784 10 C s 16 4.652259 1 C py
44 4.456492 2 C px 285 -4.375966 12 H s
Vector 95 Occ=0.000000D+00 E= 5.080084D-01
MO Center= -6.5D-01, 2.6D-01, 7.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.824211 2 C s 39 6.262534 2 C s
102 3.929847 4 N px 140 -3.931280 6 C s
238 3.897067 10 C px 73 3.755200 3 C px
69 3.579230 3 C px 44 -3.238049 2 C px
101 -3.210421 4 N s 41 2.998378 2 C py
Vector 96 Occ=0.000000D+00 E= 5.182652D-01
MO Center= -1.8D+00, 7.8D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.332626 2 C pz 17 -2.375152 1 C pz
13 2.310215 1 C pz 305 -2.096949 14 H s
295 2.079451 13 H s 240 -1.664853 10 C pz
304 1.579193 14 H s 294 -1.404576 13 H s
75 -0.875687 3 C pz 42 -0.862576 2 C pz
Vector 97 Occ=0.000000D+00 E= 5.237873D-01
MO Center= -9.5D-01, 1.2D+00, 4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.770509 3 C pz 304 1.424540 14 H s
294 -1.326794 13 H s 75 -1.131999 3 C pz
13 0.866023 1 C pz 43 0.842966 2 C s
14 -0.758791 1 C s 67 -0.740659 3 C pz
143 0.741328 6 C pz 17 0.605701 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.301179D-01
MO Center= -4.7D-01, 1.2D-01, 1.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.054638 2 C s 14 -18.609119 1 C s
44 -11.696690 2 C px 136 -10.028016 6 C s
237 -9.013665 10 C s 45 -6.760626 2 C py
200 6.561393 8 N py 140 -6.514325 6 C s
101 6.479238 4 N s 198 6.448688 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362048D-01
MO Center= -5.4D-01, 8.8D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.422051 10 C s 73 -9.082881 3 C px
101 8.552464 4 N s 140 7.862993 6 C s
68 -7.470361 3 C s 198 -7.317349 8 N s
136 6.217654 6 C s 314 -4.915925 15 H s
45 -4.720388 2 C py 103 4.655390 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573932D-01
MO Center= -2.2D+00, 7.9D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.444077 2 C s 10 -19.181055 1 C s
14 -19.036854 1 C s 237 -10.098635 10 C s
44 -8.177460 2 C px 101 -6.130811 4 N s
72 6.066591 3 C s 6 5.979531 1 C s
68 5.057761 3 C s 239 -4.847270 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659822D-01
MO Center= -2.2D-01, -1.2D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.020979 2 C s 14 -11.680221 1 C s
101 -10.016434 4 N s 44 -9.432391 2 C px
198 -8.676683 8 N s 238 7.804810 10 C px
68 6.334148 3 C s 72 6.268295 3 C s
233 5.865220 10 C s 200 5.595264 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734610D-01
MO Center= -7.8D-01, -3.8D-01, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.084432 1 C pz 295 2.032268 13 H s
305 -1.937283 14 H s 304 1.441658 14 H s
236 1.370174 10 C pz 294 -1.220800 13 H s
46 -1.134492 2 C pz 139 -1.070597 6 C pz
17 -0.795881 1 C pz 28 -0.738988 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.839183D-01
MO Center= -4.8D-01, -6.4D-02, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.456306 1 C pz 46 -1.617417 2 C pz
139 1.578355 6 C pz 304 1.466782 14 H s
294 -1.452388 13 H s 305 -1.308278 14 H s
295 1.270049 13 H s 75 0.936656 3 C pz
240 0.932331 10 C pz 303 0.872821 14 H s
Vector 104 Occ=0.000000D+00 E= 5.916944D-01
MO Center= -1.3D+00, -1.3D-01, 9.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.223004 10 C s 198 -8.021325 8 N s
39 -6.936029 2 C s 12 3.346491 1 C py
136 3.251807 6 C s 238 2.940963 10 C px
229 -2.839651 10 C s 194 -2.659063 8 N s
140 2.257714 6 C s 284 -2.120422 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002240D-01
MO Center= -7.8D-01, 1.7D+00, 7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.081997 3 C s 74 10.628383 3 C py
101 -8.375748 4 N s 14 7.704465 1 C s
237 7.741770 10 C s 140 7.239095 6 C s
43 -7.194661 2 C s 314 -6.902696 15 H s
315 -6.395058 15 H s 136 5.473532 6 C s
Vector 106 Occ=0.000000D+00 E= 6.114221D-01
MO Center= 1.9D-01, 2.1D-01, 1.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.492861 10 C pz 139 1.211146 6 C pz
42 -0.789890 2 C pz 43 -0.784049 2 C s
14 0.751757 1 C s 154 0.657686 6 C dyz
104 -0.637070 4 N pz 136 0.574988 6 C s
201 -0.548296 8 N pz 84 -0.515721 3 C dxz
Vector 107 Occ=0.000000D+00 E= 6.141352D-01
MO Center= -4.9D-01, 1.1D-01, 3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.770747 6 C s 14 15.494616 1 C s
43 -15.489449 2 C s 39 -9.669555 2 C s
198 -8.197549 8 N s 237 7.884109 10 C s
10 7.227061 1 C s 45 6.296918 2 C py
101 -5.773219 4 N s 44 5.337535 2 C px
Vector 108 Occ=0.000000D+00 E= 6.236999D-01
MO Center= -8.1D-01, 3.3D-01, 4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.056454 2 C pz 42 -1.861604 2 C pz
236 1.196542 10 C pz 17 -0.916432 1 C pz
240 -0.810227 10 C pz 13 0.796846 1 C pz
75 -0.792170 3 C pz 249 -0.603500 10 C dxz
154 -0.583910 6 C dyz 38 0.531662 2 C pz
Vector 109 Occ=0.000000D+00 E= 6.323527D-01
MO Center= 8.4D-01, 4.8D-01, -3.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.611179 2 C s 14 -13.949029 1 C s
199 -8.463140 8 N px 136 -8.396212 6 C s
102 7.732286 4 N px 237 -7.365212 10 C s
142 -7.239101 6 C py 44 -7.151111 2 C px
72 6.940228 3 C s 198 -5.871603 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414415D-01
MO Center= 7.4D-01, 2.6D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.437765 6 C s 39 9.946185 2 C s
10 -9.841270 1 C s 14 -8.265397 1 C s
140 7.700356 6 C s 169 -5.750834 7 O s
132 -5.618089 6 C s 238 -4.103950 10 C px
200 -3.549151 8 N py 304 3.403449 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568512D-01
MO Center= 1.6D-01, 1.2D-01, -9.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.213644 10 C s 43 12.681225 2 C s
68 8.998956 3 C s 101 -7.961140 4 N s
238 7.037031 10 C px 72 4.995858 3 C s
198 -4.511489 8 N s 229 -4.410128 10 C s
44 -4.383532 2 C px 199 4.150727 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692779D-01
MO Center= -6.0D-01, -2.7D-01, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.424646 2 C s 10 9.341563 1 C s
266 -6.384185 11 O s 233 5.860580 10 C s
74 5.818173 3 C py 40 4.735583 2 C px
45 -4.011124 2 C py 68 3.947519 3 C s
234 -3.768530 10 C px 314 -3.638470 15 H s
Vector 113 Occ=0.000000D+00 E= 6.843067D-01
MO Center= -5.2D-01, -1.2D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.546341 10 C s 39 11.044983 2 C s
14 -7.027681 1 C s 200 6.683734 8 N py
44 6.595676 2 C px 103 6.255520 4 N py
119 -5.710389 5 H s 140 -5.102093 6 C s
40 4.889735 2 C px 216 4.881178 9 H s
Vector 114 Occ=0.000000D+00 E= 6.913023D-01
MO Center= 4.2D-01, 9.1D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.541941 2 C pz 13 -1.324130 1 C pz
104 -1.058773 4 N pz 75 0.908827 3 C pz
304 -0.880151 14 H s 39 -0.861070 2 C s
233 0.853761 10 C s 126 0.754558 5 H pz
46 -0.715497 2 C pz 103 -0.550137 4 N py
Vector 115 Occ=0.000000D+00 E= 6.962731D-01
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.391376 8 N py 216 7.861272 9 H s
68 7.332010 3 C s 238 6.718434 10 C px
103 6.619133 4 N py 119 -6.199736 5 H s
10 -5.667254 1 C s 101 5.596100 4 N s
44 -5.557189 2 C px 198 -5.195772 8 N s
Vector 116 Occ=0.000000D+00 E= 7.109201D-01
MO Center= 3.1D-01, -6.0D-01, -6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -1.958079 8 N s 46 1.832644 2 C pz
201 1.715647 8 N pz 240 -1.549888 10 C pz
68 1.107156 3 C s 39 -1.082344 2 C s
139 -1.035837 6 C pz 140 1.039188 6 C s
17 -0.965747 1 C pz 13 0.949347 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.122075D-01
MO Center= 3.4D-01, -1.2D-01, -1.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.636274 8 N s 39 7.788036 2 C s
140 -6.414331 6 C s 68 -5.526860 3 C s
41 5.360646 2 C py 101 -5.383938 4 N s
97 -4.689141 4 N s 70 4.621296 3 C py
10 -3.942185 1 C s 138 3.797070 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351177D-01
MO Center= 7.6D-01, 2.7D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.725956 1 C s 43 -18.346412 2 C s
140 -13.650843 6 C s 237 12.868301 10 C s
44 11.246848 2 C px 198 -6.660340 8 N s
101 6.364348 4 N s 233 6.345884 10 C s
15 5.369509 1 C px 68 5.358680 3 C s
Vector 119 Occ=0.000000D+00 E= 7.512091D-01
MO Center= 8.6D-02, -6.5D-02, -7.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.079278 2 C s 68 -12.741274 3 C s
43 12.262742 2 C s 198 -7.505363 8 N s
40 7.397225 2 C px 103 -7.382796 4 N py
97 6.870909 4 N s 235 -6.712865 10 C py
72 5.878814 3 C s 74 5.755647 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710297D-01
MO Center= 3.9D-01, 8.7D-03, -2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.224929 2 C pz 201 1.144481 8 N pz
240 -1.077108 10 C pz 17 -1.067558 1 C pz
154 0.971475 6 C dyz 236 -0.802547 10 C pz
295 0.788923 13 H s 305 -0.791055 14 H s
251 0.671654 10 C dyz 71 -0.655470 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.778120D-01
MO Center= 3.4D-01, 1.2D+00, -1.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.096230 4 N pz 100 -1.155801 4 N pz
42 1.102322 2 C pz 75 -1.062993 3 C pz
71 -1.026955 3 C pz 143 -0.898492 6 C pz
236 -0.756940 10 C pz 13 -0.740524 1 C pz
201 0.730816 8 N pz 96 0.679807 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918471D-01
MO Center= 4.6D-01, 6.4D-01, -2.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.425346 8 N s 101 14.271300 4 N s
68 -9.875038 3 C s 103 -8.780393 4 N py
97 -8.132779 4 N s 233 5.929954 10 C s
45 -5.848774 2 C py 199 5.408651 8 N px
119 5.354876 5 H s 70 5.233472 3 C py
Vector 123 Occ=0.000000D+00 E= 8.106744D-01
MO Center= 1.4D-01, -3.3D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.058609 1 C s 43 -4.348770 2 C s
10 -2.619116 1 C s 39 2.436404 2 C s
44 2.236249 2 C px 101 -2.157794 4 N s
237 2.126092 10 C s 97 1.715842 4 N s
233 -1.651738 10 C s 40 -1.512887 2 C px
Vector 124 Occ=0.000000D+00 E= 8.120800D-01
MO Center= -2.1D-01, 4.7D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.167111 1 C s 43 -16.115773 2 C s
39 9.654727 2 C s 10 -9.517038 1 C s
44 8.299387 2 C px 237 8.160822 10 C s
101 -7.707110 4 N s 97 6.222121 4 N s
233 -6.025776 10 C s 136 -5.547887 6 C s
Vector 125 Occ=0.000000D+00 E= 8.337085D-01
MO Center= -1.6D+00, 2.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.779788 2 C pz 249 0.745067 10 C dxz
84 0.739729 3 C dxz 233 -0.727266 10 C s
86 0.613318 3 C dyz 152 0.565477 6 C dxz
310 -0.521367 14 H py 101 -0.504407 4 N s
300 0.501261 13 H py 291 -0.496676 12 H pz
Vector 126 Occ=0.000000D+00 E= 8.407197D-01
MO Center= -2.3D-01, 1.2D-01, 1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.340796 2 C s 233 -10.790290 10 C s
140 -6.279696 6 C s 14 6.241279 1 C s
10 -4.890470 1 C s 97 4.635332 4 N s
73 4.286718 3 C px 41 -3.866387 2 C py
169 -3.824345 7 O s 200 3.813415 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584641D-01
MO Center= -2.8D-01, 6.0D-01, 2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.874222 1 C s 69 -6.946387 3 C px
39 -6.540907 2 C s 138 5.986195 6 C py
234 5.543866 10 C px 198 5.482999 8 N s
41 -5.012783 2 C py 98 -4.539098 4 N px
40 4.180129 2 C px 43 4.073678 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931568D-01
MO Center= -6.9D-01, 2.5D-01, 2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.915336 6 C dxz 100 0.881080 4 N pz
194 -0.753992 8 N s 10 0.647490 1 C s
249 -0.645015 10 C dxz 104 -0.636390 4 N pz
84 -0.611735 3 C dxz 291 -0.533749 12 H pz
14 -0.512052 1 C s 143 0.392018 6 C pz
Vector 129 Occ=0.000000D+00 E= 9.024364D-01
MO Center= 1.1D-01, -1.1D-01, 4.8D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.872784 8 N s 10 8.532794 1 C s
97 7.837114 4 N s 266 6.019859 11 O s
262 5.604670 11 O s 235 5.555385 10 C py
233 -4.974049 10 C s 39 -4.568849 2 C s
138 -4.440701 6 C py 234 4.220267 10 C px
Vector 130 Occ=0.000000D+00 E= 9.175001D-01
MO Center= -4.0D-01, -9.4D-02, 2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.307217 8 N s 14 5.956718 1 C s
138 4.501717 6 C py 43 -4.200861 2 C s
237 4.030131 10 C s 97 -3.669448 4 N s
233 -3.631242 10 C s 40 3.506617 2 C px
234 -3.456589 10 C px 199 3.102961 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470931D-01
MO Center= 8.7D-02, -2.7D-01, -8.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.262877 1 C s 43 -12.964394 2 C s
194 12.339107 8 N s 39 -9.785720 2 C s
234 -8.785439 10 C px 136 -7.671082 6 C s
137 7.513306 6 C px 140 -6.909472 6 C s
44 6.874258 2 C px 10 6.682827 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674158D-01
MO Center= -1.2D+00, 5.2D-01, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.929673 2 C pz 71 -1.517574 3 C pz
86 1.303900 3 C dyz 100 1.096635 4 N pz
236 -0.822824 10 C pz 13 -0.810204 1 C pz
197 0.580201 8 N pz 303 -0.573101 14 H s
293 0.569370 13 H s 17 0.537507 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926401D-01
MO Center= -8.5D-02, 2.4D-01, 1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.002382 8 N pz 71 1.316721 3 C pz
154 1.308689 6 C dyz 100 -1.100110 4 N pz
13 0.931194 1 C pz 28 -0.899677 1 C dyz
249 -0.897389 10 C dxz 321 -0.798676 15 H pz
68 0.755185 3 C s 303 0.744793 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990478D-01
MO Center= -5.9D-01, 7.0D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.914814 3 C s 97 -10.877437 4 N s
40 -9.387606 2 C px 39 -6.602564 2 C s
234 5.669606 10 C px 41 -5.227488 2 C py
43 5.033213 2 C s 70 -4.947493 3 C py
14 -4.173842 1 C s 169 -4.035401 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019214D+00
MO Center= -6.4D-01, 4.0D-01, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.320971 10 C s 10 -8.187119 1 C s
97 -6.868717 4 N s 40 -6.686053 2 C px
136 6.568693 6 C s 69 6.341327 3 C px
41 6.223489 2 C py 68 5.713671 3 C s
235 4.307268 10 C py 102 3.339298 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047016D+00
MO Center= -7.5D-01, 8.4D-02, 7.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.571625 2 C px 10 3.365014 1 C s
233 -2.969796 10 C s 194 2.353517 8 N s
68 -2.270328 3 C s 235 -1.942016 10 C py
39 1.624115 2 C s 251 1.603708 10 C dyz
42 -1.515603 2 C pz 70 1.492543 3 C py
Vector 137 Occ=0.000000D+00 E= 1.048699D+00
MO Center= -1.1D+00, -1.1D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.571199 2 C px 10 8.937165 1 C s
233 -7.739458 10 C s 194 6.288902 8 N s
68 -5.747130 3 C s 235 -4.833082 10 C py
39 4.041439 2 C s 70 4.050374 3 C py
43 -3.586452 2 C s 169 3.431498 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066578D+00
MO Center= 2.7D-01, -2.2D-01, -1.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.772476 1 C pz 100 -1.449427 4 N pz
42 -1.199584 2 C pz 197 -1.103950 8 N pz
168 1.015791 7 O pz 265 0.972510 11 O pz
71 0.858461 3 C pz 172 -0.844460 7 O pz
139 0.837911 6 C pz 152 -0.824954 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094600D+00
MO Center= 4.0D-01, 3.7D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.537548 3 C s 40 -6.468979 2 C px
266 6.031452 11 O s 10 -5.768102 1 C s
70 -5.649989 3 C py 39 -5.488155 2 C s
169 -5.222385 7 O s 238 5.084886 10 C px
140 -4.863555 6 C s 235 4.848426 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105587D+00
MO Center= 3.6D-01, -6.1D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.288046 6 C s 39 -5.961972 2 C s
235 4.212539 10 C py 266 3.425052 11 O s
169 -3.009532 7 O s 141 2.630468 6 C px
196 -2.370219 8 N py 140 -2.337417 6 C s
239 2.225136 10 C py 41 2.174887 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109941D+00
MO Center= -8.7D-01, 1.5D-01, 3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.290967 1 C pz 293 -1.510212 13 H s
303 1.493649 14 H s 100 1.403371 4 N pz
28 -1.329576 1 C dyz 17 -1.068693 1 C pz
265 0.902329 11 O pz 240 0.870651 10 C pz
152 0.843533 6 C dxz 86 -0.804109 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116920D+00
MO Center= 6.3D-01, 2.5D-01, -4.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.530412 10 C s 39 -8.091305 2 C s
235 4.392908 10 C py 40 -4.232430 2 C px
41 4.003864 2 C py 43 -3.739710 2 C s
262 -3.308235 11 O s 10 -3.237947 1 C s
165 2.820047 7 O s 198 -2.652600 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123537D+00
MO Center= -2.1D-02, 6.3D-01, 8.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.167179 1 C pz 168 -1.098092 7 O pz
84 1.058263 3 C dxz 100 -1.034941 4 N pz
26 1.013877 1 C dxz 86 -0.929923 3 C dyz
42 -0.846763 2 C pz 46 0.788621 2 C pz
304 0.778822 14 H s 294 -0.747712 13 H s
Vector 144 Occ=0.000000D+00 E= 1.135477D+00
MO Center= -5.0D-02, -2.1D-01, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.494624 3 C s 43 6.412604 2 C s
41 -5.850160 2 C py 233 -5.731333 10 C s
39 -5.240278 2 C s 235 -5.206880 10 C py
70 -4.768540 3 C py 136 4.432272 6 C s
14 -4.117675 1 C s 99 4.018767 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140549D+00
MO Center= -1.9D-01, -1.0D+00, 4.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.341503 10 C s 136 9.205861 6 C s
194 -8.384839 8 N s 97 -8.102001 4 N s
266 -5.193379 11 O s 39 -4.898527 2 C s
137 -4.518564 6 C px 196 -3.649516 8 N py
43 3.532675 2 C s 41 3.471931 2 C py
Vector 146 Occ=0.000000D+00 E= 1.172378D+00
MO Center= 1.1D+00, 7.7D-02, -6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.433653 7 O pz 240 -1.336181 10 C pz
197 1.303077 8 N pz 139 -1.197407 6 C pz
46 1.164199 2 C pz 13 0.988466 1 C pz
172 -0.977514 7 O pz 100 0.957094 4 N pz
143 0.924043 6 C pz 249 -0.782204 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180150D+00
MO Center= 1.1D+00, 4.1D-02, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.209349 2 C s 43 5.445207 2 C s
41 5.088554 2 C py 233 -4.408287 10 C s
194 4.336541 8 N s 69 4.226380 3 C px
73 3.662951 3 C px 169 -3.615841 7 O s
142 -3.454697 6 C py 102 3.345633 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189936D+00
MO Center= -6.4D-01, 3.0D-01, 8.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.056657 1 C s 43 -19.387119 2 C s
136 -9.678754 6 C s 237 8.870102 10 C s
39 8.745955 2 C s 44 8.121144 2 C px
10 7.724449 1 C s 97 7.535915 4 N s
165 6.965381 7 O s 233 -6.709338 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190482D+00
MO Center= -1.0D+00, -1.1D+00, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.161370 1 C s 43 -4.129801 2 C s
13 2.481791 1 C pz 237 1.915315 10 C s
44 1.812019 2 C px 136 -1.807203 6 C s
97 1.674541 4 N s 42 -1.627661 2 C pz
39 1.576734 2 C s 233 -1.559946 10 C s
Vector 150 Occ=0.000000D+00 E= 1.216374D+00
MO Center= -1.8D-01, 3.2D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.443763 2 C s 14 20.831878 1 C s
136 11.225286 6 C s 237 10.423132 10 C s
44 9.466868 2 C px 97 -8.304750 4 N s
194 -7.228194 8 N s 233 6.863141 10 C s
10 5.860615 1 C s 41 5.342474 2 C py
Vector 151 Occ=0.000000D+00 E= 1.230021D+00
MO Center= -1.1D+00, -3.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.583486 2 C s 233 14.326533 10 C s
14 -12.564304 1 C s 10 -9.094787 1 C s
44 -7.120138 2 C px 235 6.966625 10 C py
41 6.925401 2 C py 237 -6.616130 10 C s
40 -5.460777 2 C px 238 5.043775 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234149D+00
MO Center= -9.4D-01, 1.5D-01, 1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.994838 2 C s 39 3.542668 2 C s
14 -3.266166 1 C s 233 -2.683083 10 C s
136 -2.146587 6 C s 44 -1.781703 2 C px
237 -1.697742 10 C s 57 1.617470 2 C dyz
10 -1.482556 1 C s 68 -1.486172 3 C s
Vector 153 Occ=0.000000D+00 E= 1.239104D+00
MO Center= -4.0D-01, 7.6D-02, 7.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.008071 2 C s 39 19.449734 2 C s
14 -17.155242 1 C s 233 -15.732951 10 C s
136 -13.028202 6 C s 97 9.523979 4 N s
44 -8.891245 2 C px 237 -8.863695 10 C s
68 -6.910902 3 C s 70 6.640216 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256065D+00
MO Center= -7.0D-01, 2.0D-01, 4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.132447 10 C s 39 9.810500 2 C s
43 -7.160334 2 C s 68 -6.014195 3 C s
14 5.937841 1 C s 41 -5.220855 2 C py
235 -4.474684 10 C py 44 3.966416 2 C px
64 3.457108 3 C s 97 -3.337047 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276070D+00
MO Center= -6.6D-01, 7.1D-01, 6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.528776 3 C s 39 -12.502506 2 C s
70 -10.640755 3 C py 194 -10.407621 8 N s
40 -9.922731 2 C px 41 -9.594816 2 C py
101 -9.171199 4 N s 97 -9.047088 4 N s
234 6.381931 10 C px 98 6.160071 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281471D+00
MO Center= -6.4D-01, -1.3D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.000443 2 C s 43 6.643343 2 C s
136 -6.571125 6 C s 262 -6.230728 11 O s
233 6.049743 10 C s 97 -5.969510 4 N s
69 5.909046 3 C px 98 5.847639 4 N px
140 -5.747288 6 C s 238 5.674537 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303061D+00
MO Center= -1.0D+00, -5.0D-02, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.168870 1 C pz 55 1.619544 2 C dxz
57 -1.307477 2 C dyz 304 1.150169 14 H s
294 -1.062662 13 H s 210 0.815260 8 N dxz
251 -0.817685 10 C dyz 86 0.735025 3 C dyz
28 0.713153 1 C dyz 291 -0.709741 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313684D+00
MO Center= -7.2D-01, -2.2D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.878199 2 C s 136 -10.317561 6 C s
233 9.421906 10 C s 194 7.332633 8 N s
68 -5.541618 3 C s 196 5.093919 8 N py
235 -4.926314 10 C py 262 -4.502116 11 O s
43 4.062049 2 C s 70 3.787441 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340941D+00
MO Center= -5.7D-01, 3.9D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.535197 10 C s 43 10.968990 2 C s
68 -8.363840 3 C s 41 7.347988 2 C py
136 -5.898588 6 C s 165 5.440109 7 O s
14 -5.236727 1 C s 103 -4.672258 4 N py
44 -4.346463 2 C px 69 4.323450 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351917D+00
MO Center= 1.1D-01, 1.4D-01, -8.2D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.126805 2 C s 138 -5.501790 6 C py
69 4.874586 3 C px 41 4.724924 2 C py
99 -4.694741 4 N py 137 4.390465 6 C px
199 -4.355614 8 N px 98 4.210076 4 N px
233 -4.192316 10 C s 10 -3.836561 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373384D+00
MO Center= -2.6D-01, -4.6D-02, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.291700 1 C dyz 136 1.347199 6 C s
26 -1.236374 1 C dxz 212 -1.234215 8 N dyz
43 -1.171486 2 C s 262 1.050947 11 O s
46 -1.028634 2 C pz 17 0.950818 1 C pz
235 0.937195 10 C py 210 -0.872249 8 N dxz
Vector 162 Occ=0.000000D+00 E= 1.380018D+00
MO Center= -2.9D-01, 5.7D-01, 2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.665087 6 C s 43 -9.119467 2 C s
262 7.799271 11 O s 233 6.769186 10 C s
235 6.643119 10 C py 68 -5.056394 3 C s
14 4.906277 1 C s 165 -4.539557 7 O s
40 -4.168636 2 C px 39 3.919860 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397403D+00
MO Center= 4.2D-01, 9.7D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.272298 3 C s 233 -9.073718 10 C s
119 -6.148889 5 H s 102 5.557802 4 N px
195 -5.380668 8 N px 234 -4.104009 10 C px
199 -3.724407 8 N px 98 3.359302 4 N px
64 -3.342455 3 C s 103 3.351134 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412641D+00
MO Center= -2.9D-01, -3.4D-01, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.738356 6 C s 39 7.442832 2 C s
68 -7.473191 3 C s 43 -6.104774 2 C s
137 -5.426649 6 C px 262 -5.162612 11 O s
235 -4.866286 10 C py 216 -4.683312 9 H s
165 3.995635 7 O s 69 -3.969214 3 C px
Vector 165 Occ=0.000000D+00 E= 1.425990D+00
MO Center= -1.9D+00, -7.9D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.595301 1 C dyz 13 2.575484 1 C pz
303 2.570475 14 H s 293 -2.556796 13 H s
9 1.743666 1 C pz 304 1.744407 14 H s
294 -1.675689 13 H s 301 1.447741 13 H pz
311 1.399959 14 H pz 305 -1.047960 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446809D+00
MO Center= -5.5D-01, -5.6D-03, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.238196 2 C s 216 -4.588347 9 H s
233 4.609969 10 C s 14 -4.155288 1 C s
45 -3.794773 2 C py 198 3.692730 8 N s
68 3.506780 3 C s 195 3.495028 8 N px
136 -3.385481 6 C s 39 -3.300770 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455101D+00
MO Center= -2.7D-01, 2.4D-01, 2.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.114626 2 C px 136 11.416077 6 C s
39 9.179155 2 C s 97 8.942426 4 N s
235 -7.478005 10 C py 68 -7.416470 3 C s
70 7.265443 3 C py 194 6.390397 8 N s
266 -6.118120 11 O s 233 6.005902 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468660D+00
MO Center= -7.5D-01, 7.4D-03, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.014142 3 C s 136 8.853260 6 C s
101 -8.041356 4 N s 39 -6.663205 2 C s
10 5.484264 1 C s 97 -5.291702 4 N s
233 4.877462 10 C s 195 -3.869085 8 N px
41 -3.848090 2 C py 64 -3.675548 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480730D+00
MO Center= -2.6D-01, 3.1D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.003447 2 C dyz 26 1.876787 1 C dxz
28 -1.847397 1 C dyz 84 1.666376 3 C dxz
86 1.447108 3 C dyz 55 1.390910 2 C dxz
113 1.216876 4 N dxz 212 -0.823250 8 N dyz
291 0.721637 12 H pz 14 0.678386 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486382D+00
MO Center= -7.2D-01, 8.5D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.071917 1 C s 43 -7.873313 2 C s
10 7.371103 1 C s 39 6.323314 2 C s
136 -6.354433 6 C s 74 6.049381 3 C py
103 -5.757584 4 N py 68 -5.380356 3 C s
70 5.101850 3 C py 119 4.919005 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492522D+00
MO Center= -1.6D-01, 1.9D-02, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.164635 1 C dyz 293 1.992211 13 H s
303 -1.994302 14 H s 13 -1.571387 1 C pz
26 1.439745 1 C dxz 210 -1.277259 8 N dxz
57 -1.166802 2 C dyz 251 -1.087260 10 C dyz
295 -1.034413 13 H s 305 1.024157 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510978D+00
MO Center= -1.2D+00, 2.2D-01, 6.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.744450 2 C s 233 -14.099561 10 C s
68 -13.996855 3 C s 10 -12.842989 1 C s
195 -5.818365 8 N px 40 5.231093 2 C px
198 4.832396 8 N s 6 4.425425 1 C s
29 4.162272 1 C dzz 70 4.047641 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519773D+00
MO Center= 2.0D-01, 3.1D-01, 1.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.247819 1 C dxz 303 -1.527236 14 H s
293 1.470657 13 H s 212 -1.367304 8 N dyz
84 -1.319944 3 C dxz 115 1.311435 4 N dyz
13 -1.216476 1 C pz 152 -1.194659 6 C dxz
55 1.004921 2 C dxz 113 -1.003391 4 N dxz
Vector 174 Occ=0.000000D+00 E= 1.522981D+00
MO Center= 1.1D-01, -3.5D-01, -9.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.762270 2 C s 198 -11.673749 8 N s
68 -11.464906 3 C s 97 8.735737 4 N s
101 7.659123 4 N s 194 -7.193097 8 N s
40 6.410396 2 C px 138 -5.918302 6 C py
70 5.363849 3 C py 14 4.952707 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533582D+00
MO Center= 6.3D-01, 3.6D-01, -4.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.775620 6 C s 137 -12.244943 6 C px
165 11.117376 7 O s 97 -9.899600 4 N s
101 -8.506482 4 N s 194 -8.356816 8 N s
68 7.574268 3 C s 195 6.684960 8 N px
99 6.476632 4 N py 132 -5.804912 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565767D+00
MO Center= -1.7D-01, 4.1D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.416841 4 N px 41 8.216921 2 C py
233 8.092264 10 C s 69 7.882232 3 C px
235 6.043156 10 C py 138 -5.488970 6 C py
14 -4.699393 1 C s 140 4.347555 6 C s
40 -3.935882 2 C px 99 -3.852225 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591772D+00
MO Center= -1.1D+00, 6.5D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.247840 8 N s 98 -6.076842 4 N px
234 -6.011205 10 C px 41 5.444212 2 C py
140 -4.432923 6 C s 40 4.403823 2 C px
195 -4.134259 8 N px 165 -3.988974 7 O s
64 -3.823992 3 C s 262 -3.809194 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619156D+00
MO Center= -7.8D-01, 3.5D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.922742 10 C s 10 -3.797131 1 C s
40 -3.771673 2 C px 14 3.573383 1 C s
235 3.574575 10 C py 39 -3.392358 2 C s
68 2.976065 3 C s 262 2.921826 11 O s
27 2.324338 1 C dyy 6 2.304694 1 C s
Vector 179 Occ=0.000000D+00 E= 1.619793D+00
MO Center= -7.8D-01, 3.1D-01, -1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.319768 10 C s 39 -4.962413 2 C s
40 -4.551697 2 C px 235 4.526792 10 C py
68 4.000079 3 C s 10 -3.941784 1 C s
262 3.738598 11 O s 14 3.671751 1 C s
229 -2.324305 10 C s 119 2.312068 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637523D+00
MO Center= -1.1D+00, -2.6D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.905927 2 C s 233 -16.740763 10 C s
68 -15.946533 3 C s 235 -13.205830 10 C py
40 12.858762 2 C px 262 -11.817964 11 O s
194 10.848998 8 N s 198 8.148282 8 N s
234 -7.462141 10 C px 196 6.649623 8 N py
Vector 181 Occ=0.000000D+00 E= 1.676012D+00
MO Center= -2.8D-01, 3.3D-01, 2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.397919 1 C s 43 -12.448558 2 C s
237 7.536981 10 C s 99 6.512921 4 N py
140 -6.082182 6 C s 137 -5.927881 6 C px
44 4.855705 2 C px 196 -4.077311 8 N py
136 4.044272 6 C s 6 3.725707 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739184D+00
MO Center= 1.1D+00, 3.6D-01, -7.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.346101 6 C s 194 -7.235280 8 N s
137 -6.782886 6 C px 97 -6.493569 4 N s
68 6.085563 3 C s 99 5.578093 4 N py
140 4.943767 6 C s 196 -4.572520 8 N py
198 -4.215620 8 N s 14 -4.115137 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775603D+00
MO Center= 5.2D-01, -7.5D-01, -4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.346218 10 C dxz 154 1.299159 6 C dyz
278 1.175426 11 O dxz 183 -1.111716 7 O dyz
57 1.084147 2 C dyz 251 0.857892 10 C dyz
197 0.838540 8 N pz 115 0.703598 4 N dyz
55 -0.605726 2 C dxz 100 -0.591914 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.782464D+00
MO Center= -3.9D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.387392 1 C s 233 -5.600180 10 C s
39 -5.040460 2 C s 195 -4.746515 8 N px
137 4.464687 6 C px 41 -4.116122 2 C py
196 3.622458 8 N py 136 -3.574016 6 C s
215 3.570288 9 H s 194 3.323492 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786731D+00
MO Center= 2.3D-01, -1.1D-01, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.555002 2 C s 233 -7.958639 10 C s
196 6.547609 8 N py 235 -5.825750 10 C py
98 4.876073 4 N px 215 4.273894 9 H s
64 4.243442 3 C s 85 3.693598 3 C dyy
216 3.657759 9 H s 10 -3.481049 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835255D+00
MO Center= 3.4D-01, -1.2D-01, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.674082 10 C px 41 -5.889834 2 C py
195 5.893666 8 N px 138 5.780203 6 C py
14 -5.656741 1 C s 43 5.663735 2 C s
196 4.739763 8 N py 233 -3.983326 10 C s
235 -3.898938 10 C py 69 -3.792724 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851071D+00
MO Center= 3.9D-01, -3.5D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.287723 8 N s 97 -5.614593 4 N s
43 -4.030724 2 C s 14 3.402595 1 C s
233 -3.072437 10 C s 41 -2.525221 2 C py
216 -2.370282 9 H s 200 -2.200606 8 N py
190 -2.104790 8 N s 213 -2.063823 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928111D+00
MO Center= -6.8D-01, 7.1D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.744424 1 C s 194 6.727827 8 N s
97 -4.891412 4 N s 41 4.725170 2 C py
14 4.549602 1 C s 56 3.870936 2 C dyy
82 -3.740075 3 C dxx 69 3.605728 3 C px
43 -3.300620 2 C s 6 -3.117393 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985568D+00
MO Center= 7.8D-01, -2.5D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.152193 6 C dyz 249 1.926251 10 C dxz
57 -1.742461 2 C dyz 210 1.684759 8 N dxz
113 -1.412267 4 N dxz 84 -1.330326 3 C dxz
183 -1.088376 7 O dyz 212 0.882347 8 N dyz
86 -0.702670 3 C dyz 278 -0.706091 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011135D+00
MO Center= 8.0D-01, 6.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.165527 4 N s 194 9.690730 8 N s
68 -7.794060 3 C s 233 -7.219864 10 C s
39 7.180346 2 C s 136 -5.417455 6 C s
14 4.850511 1 C s 137 4.714897 6 C px
101 -4.227608 4 N s 93 -3.997345 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039015D+00
MO Center= 3.1D-01, 4.1D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.129613 8 N s 14 9.504010 1 C s
43 -8.886244 2 C s 97 -6.365063 4 N s
198 -4.877028 8 N s 237 4.581225 10 C s
85 3.299333 3 C dyy 44 3.266756 2 C px
41 -3.061989 2 C py 138 2.858163 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069488D+00
MO Center= 8.5D-02, -6.9D-02, -8.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.387987 8 N s 97 16.528756 4 N s
68 -14.082026 3 C s 136 -10.135188 6 C s
40 10.009284 2 C px 39 9.946689 2 C s
137 7.475182 6 C px 233 -6.743434 10 C s
70 6.499444 3 C py 235 -6.136501 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086845D+00
MO Center= 1.7D+00, -5.0D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.413670 6 C dxz 181 1.958763 7 O dxz
168 -1.184722 7 O pz 251 1.013383 10 C dyz
115 -0.801687 4 N dyz 280 0.715670 11 O dyz
278 0.550325 11 O dxz 55 -0.517016 2 C dxz
265 0.517039 11 O pz 194 -0.406992 8 N s
Vector 194 Occ=0.000000D+00 E= 2.125620D+00
MO Center= -2.4D-01, -1.1D+00, 5.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.605548 10 C dyz 280 1.780252 11 O dyz
55 -1.572721 2 C dxz 152 -1.373915 6 C dxz
26 -1.352121 1 C dxz 265 1.237606 11 O pz
212 -1.133043 8 N dyz 249 1.096946 10 C dxz
278 0.886826 11 O dxz 181 -0.870910 7 O dxz
Vector 195 Occ=0.000000D+00 E= 2.133398D+00
MO Center= 1.8D-01, 8.6D-01, 3.8D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.075146 4 N s 198 -6.666116 8 N s
97 -6.130938 4 N s 233 6.025589 10 C s
68 -5.987418 3 C s 83 -5.419207 3 C dxy
313 -4.603607 15 H s 118 3.718598 5 H s
112 -3.684198 4 N dxy 85 3.287946 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285822D+00
MO Center= 9.3D-01, 1.2D-01, -6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.725941 2 C s 118 5.432011 5 H s
136 -5.386336 6 C s 215 5.307950 9 H s
137 4.281950 6 C px 14 -4.109979 1 C s
194 4.082998 8 N s 211 -3.999710 8 N dyy
101 3.943967 4 N s 150 3.822159 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328260D+00
MO Center= -4.8D-02, -5.6D-01, -2.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.352350 9 H s 248 6.009023 10 C dxy
209 4.186334 8 N dxy 137 4.076729 6 C px
53 -3.697224 2 C dxx 165 -3.640269 7 O s
195 -3.563669 8 N px 56 3.221856 2 C dyy
198 2.767160 8 N s 196 2.617237 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355368D+00
MO Center= 6.2D-01, -1.2D-02, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.779706 8 N s 233 -5.122650 10 C s
118 -4.746876 5 H s 190 -4.413303 8 N s
208 -3.883329 8 N dxx 313 3.695581 15 H s
211 -3.571903 8 N dyy 40 3.219758 2 C px
83 3.089051 3 C dxy 215 3.064694 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408134D+00
MO Center= 4.8D-01, 3.7D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.040808 3 C s 118 3.839022 5 H s
111 -3.671560 4 N dxx 85 3.516134 3 C dyy
68 -3.370192 3 C s 39 3.121375 2 C s
93 -2.924760 4 N s 153 2.931034 6 C dyy
114 -2.858307 4 N dyy 53 -2.780589 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552198D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.331148 13 H s 303 -2.314585 14 H s
13 -1.488406 1 C pz 17 1.205056 1 C pz
292 -0.940609 13 H s 302 0.935984 14 H s
295 -0.914533 13 H s 305 0.918794 14 H s
9 -0.695663 1 C pz 67 0.613621 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598075D+00
MO Center= 5.2D-01, -5.7D-01, -4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.954775 2 C s 165 5.745966 7 O s
43 -4.927013 2 C s 14 4.642162 1 C s
262 -3.855545 11 O s 68 -3.281501 3 C s
250 3.144762 10 C dyy 166 -2.998194 7 O px
194 2.962756 8 N s 151 2.922769 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614996D+00
MO Center= 2.9D-01, -7.7D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.419729 11 O s 264 3.747946 11 O py
235 3.583738 10 C py 151 -3.149097 6 C dxy
43 -2.582512 2 C s 248 -2.524255 10 C dxy
247 -2.466351 10 C dxx 229 -2.409118 10 C s
101 2.254856 4 N s 233 -2.204009 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638586D+00
MO Center= 6.9D-01, -4.4D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.314095 11 O s 165 -6.274430 7 O s
235 6.044420 10 C py 194 -4.150058 8 N s
137 3.889719 6 C px 40 -3.508008 2 C px
264 3.360890 11 O py 39 -3.337814 2 C s
43 -3.254351 2 C s 151 3.000698 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715645D+00
MO Center= 1.2D+00, -4.0D-01, -8.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.640604 7 O s 14 -7.681024 1 C s
43 6.163962 2 C s 262 5.057633 11 O s
166 -4.634939 7 O px 132 -4.544367 6 C s
137 -4.531454 6 C px 194 -4.155495 8 N s
237 -3.591580 10 C s 44 -3.544712 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733235D+00
MO Center= -2.4D-01, 1.0D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.220559 2 C pz 38 1.028551 2 C pz
26 -0.910523 1 C dxz 135 0.873724 6 C pz
232 0.813790 10 C pz 293 -0.808071 13 H s
303 0.799225 14 H s 34 -0.795087 2 C pz
240 -0.690741 10 C pz 131 -0.662898 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778935D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.602367 11 O s 194 4.463440 8 N s
283 -4.305145 12 H s 39 -3.644376 2 C s
165 -3.444854 7 O s 97 3.324505 4 N s
12 2.820827 1 C py 137 2.796139 6 C px
233 -2.737901 10 C s 238 2.664608 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832479D+00
MO Center= 1.9D-01, 7.3D-01, -1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.282890 6 C pz 293 -1.232875 13 H s
303 1.193741 14 H s 67 1.171261 3 C pz
13 0.937415 1 C pz 131 0.843212 6 C pz
63 -0.827501 3 C pz 139 0.604202 6 C pz
181 -0.565477 7 O dxz 113 0.524283 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909756D+00
MO Center= -5.1D-01, -5.5D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593201 10 C pz 303 -1.317231 14 H s
293 1.277405 13 H s 13 -1.158237 1 C pz
228 -1.036266 10 C pz 236 -0.820232 10 C pz
135 -0.788978 6 C pz 42 0.682812 2 C pz
57 0.622531 2 C dyz 280 -0.592403 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948117D+00
MO Center= -4.3D-01, 5.2D-01, 3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.442667 2 C pz 86 0.953400 3 C dyz
34 -0.936864 2 C pz 67 -0.885607 3 C pz
135 -0.823303 6 C pz 63 0.590604 3 C pz
139 0.577988 6 C pz 251 -0.575732 10 C dyz
42 -0.530037 2 C pz 131 0.527254 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965551D+00
MO Center= -7.5D-01, 6.1D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.527979 1 C s 43 -4.558914 2 C s
313 -3.814477 15 H s 140 -3.547522 6 C s
97 3.131913 4 N s 70 2.875244 3 C py
165 -2.865193 7 O s 198 -2.873495 8 N s
266 2.846738 11 O s 136 -2.792684 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033108D+00
MO Center= 3.0D-01, 5.1D-02, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.896508 8 N s 215 3.732349 9 H s
118 -3.529952 5 H s 196 3.110299 8 N py
68 -2.882503 3 C s 99 2.463227 4 N py
266 -2.456143 11 O s 97 2.325908 4 N s
101 -2.318355 4 N s 283 -2.238447 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074384D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.178409 2 C s 68 -8.900834 3 C s
70 5.396765 3 C py 40 5.178578 2 C px
101 4.745135 4 N s 262 -4.656890 11 O s
97 4.621180 4 N s 99 -4.392664 4 N py
14 -4.336239 1 C s 233 -4.184390 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108844D+00
MO Center= -6.6D-01, -2.6D-01, 3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.338322 12 H s 198 3.033804 8 N s
215 2.995265 9 H s 196 2.948807 8 N py
6 -2.863818 1 C s 10 -2.788605 1 C s
165 2.742952 7 O s 303 2.513975 14 H s
293 2.442649 13 H s 68 2.184014 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131310D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.584794 13 H s 303 -1.363126 14 H s
13 -1.012938 1 C pz 28 1.006278 1 C dyz
80 0.740171 3 C dyz 22 -0.723830 1 C dyz
243 -0.727044 10 C dxz 9 -0.573504 1 C pz
51 -0.553665 2 C dyz 38 0.470740 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170937D+00
MO Center= -1.3D+00, 3.9D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.424331 1 C dxz 303 -1.361945 14 H s
293 1.318867 13 H s 13 -1.053455 1 C pz
20 -0.892793 1 C dxz 28 0.863544 1 C dyz
80 -0.837953 3 C dyz 9 -0.695705 1 C pz
17 0.613965 1 C pz 49 0.591356 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194627D+00
MO Center= 2.7D-01, 1.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.673098 7 O s 68 5.008884 3 C s
97 -4.020087 4 N s 233 3.854829 10 C s
101 -2.895737 4 N s 64 -2.708509 3 C s
40 -2.689548 2 C px 14 2.585815 1 C s
99 2.523453 4 N py 82 -2.410079 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199116D+00
MO Center= -1.3D+00, 2.9D-01, 9.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.708143 1 C s 68 2.529355 3 C s
64 -2.354002 3 C s 10 2.006610 1 C s
85 -1.913365 3 C dyy 43 -1.900899 2 C s
165 -1.904571 7 O s 262 1.845134 11 O s
233 1.821625 10 C s 6 -1.692518 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229727D+00
MO Center= -3.3D-01, 2.7D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.008541 6 C dyz 78 -0.845778 3 C dxz
28 0.724929 1 C dyz 26 0.675087 1 C dxz
245 -0.659983 10 C dyz 20 -0.623582 1 C dxz
146 0.564613 6 C dxz 57 -0.551958 2 C dyz
154 -0.513560 6 C dyz 293 0.463462 13 H s
Vector 219 Occ=0.000000D+00 E= 3.237832D+00
MO Center= 1.1D+00, 2.9D-01, -7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.928892 7 O s 43 4.702284 2 C s
137 -4.001288 6 C px 68 -3.518972 3 C s
194 -3.310821 8 N s 39 2.766643 2 C s
140 -2.621914 6 C s 238 2.552188 10 C px
179 -2.302823 7 O dxx 182 -2.188472 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254948D+00
MO Center= -8.4D-01, -1.7D-01, 5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.113368 11 O s 43 -3.686794 2 C s
14 3.358328 1 C s 68 2.849692 3 C s
136 2.630728 6 C s 235 2.508318 10 C py
194 -2.489083 8 N s 196 -2.273633 8 N py
266 -2.105518 11 O s 41 -2.039006 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290431D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.473327 6 C dyz 154 -1.256983 6 C dyz
51 -0.600855 2 C dyz 146 -0.596095 6 C dxz
78 0.502251 3 C dxz 84 -0.493866 3 C dxz
245 0.406923 10 C dyz 100 0.398880 4 N pz
96 0.381137 4 N pz 57 0.377170 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311856D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.956673 11 O s 68 -4.131139 3 C s
43 3.876023 2 C s 14 -3.356656 1 C s
101 3.022010 4 N s 40 2.495710 2 C px
233 -2.406207 10 C s 10 2.173608 1 C s
266 -2.019651 11 O s 70 1.843023 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324847D+00
MO Center= -4.5D-01, 7.9D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.495506 2 C s 313 -3.521620 15 H s
136 -3.376094 6 C s 97 3.288727 4 N s
85 2.542963 3 C dyy 233 -2.538860 10 C s
53 -2.476084 2 C dxx 165 2.197349 7 O s
10 -2.179012 1 C s 69 -2.175039 3 C px
Vector 224 Occ=0.000000D+00 E= 3.341004D+00
MO Center= -1.4D+00, -3.0D-01, 8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.687725 11 O s 40 -7.033413 2 C px
39 -5.536122 2 C s 235 5.435158 10 C py
10 -5.320524 1 C s 165 -3.953314 7 O s
14 -2.786185 1 C s 293 2.446168 13 H s
303 2.378481 14 H s 194 -2.271973 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364170D+00
MO Center= 6.6D-01, 4.7D-01, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.538138 6 C dxz 152 -1.039192 6 C dxz
78 0.870921 3 C dxz 9 -0.439321 1 C pz
49 0.438644 2 C dxz 262 -0.434290 11 O s
84 -0.425989 3 C dxz 57 0.416607 2 C dyz
243 0.411294 10 C dxz 303 -0.410590 14 H s
Vector 226 Occ=0.000000D+00 E= 3.375394D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.606448 10 C dyz 251 -1.058122 10 C dyz
84 0.773786 3 C dxz 78 -0.737824 3 C dxz
26 0.482869 1 C dxz 28 -0.404441 1 C dyz
46 -0.374389 2 C pz 146 0.374628 6 C dxz
80 0.369639 3 C dyz 20 -0.347206 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404077D+00
MO Center= -3.7D-01, -2.6D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.669502 10 C dxz 243 1.564635 10 C dxz
80 0.913317 3 C dyz 42 -0.851915 2 C pz
154 0.648519 6 C dyz 86 -0.559560 3 C dyz
197 0.560709 8 N pz 46 0.469600 2 C pz
55 0.466345 2 C dxz 148 -0.463895 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430577D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.665277 4 N px 39 3.766917 2 C s
69 3.541640 3 C px 97 -3.174389 4 N s
234 -2.394456 10 C px 138 -2.351346 6 C py
195 -2.290581 8 N px 313 -1.791049 15 H s
41 1.715477 2 C py 64 1.715628 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434537D+00
MO Center= 5.5D-02, -4.2D-01, -5.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.007222 10 C s 10 -6.255491 1 C s
40 -6.207999 2 C px 235 4.983530 10 C py
41 4.364317 2 C py 69 3.595297 3 C px
43 3.528244 2 C s 14 -3.336973 1 C s
39 -2.730910 2 C s 237 -2.600391 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474197D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.965170 3 C s 10 -7.704986 1 C s
40 -6.035250 2 C px 43 5.954982 2 C s
14 -4.978391 1 C s 41 -4.191380 2 C py
11 -3.857992 1 C px 70 -3.538959 3 C py
44 -3.249108 2 C px 237 -3.066517 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493746D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.645846 1 C dxz 9 -1.368076 1 C pz
42 -0.967645 2 C pz 22 0.930100 1 C dyz
20 -0.883643 1 C dxz 28 -0.696558 1 C dyz
251 0.638694 10 C dyz 5 0.593904 1 C pz
303 -0.594104 14 H s 245 -0.586002 10 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558275D+00
MO Center= -2.4D-01, 7.1D-02, 4.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.054267 2 C px 97 3.954669 4 N s
39 3.588229 2 C s 43 3.419533 2 C s
70 3.023961 3 C py 10 2.893728 1 C s
198 -2.892783 8 N s 138 -2.567719 6 C py
262 -2.361284 11 O s 151 2.301943 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559781D+00
MO Center= -1.7D+00, 3.3D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.690809 13 H s 13 -2.332717 1 C pz
9 -2.267515 1 C pz 28 2.215257 1 C dyz
303 -1.974501 14 H s 55 -1.335478 2 C dxz
43 -1.291030 2 C s 39 -1.278396 2 C s
97 -1.132994 4 N s 40 -1.060155 2 C px
Vector 234 Occ=0.000000D+00 E= 3.564430D+00
MO Center= 1.0D-01, 6.8D-01, 3.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.424988 6 C s 233 3.370127 10 C s
68 2.696617 3 C s 138 2.270126 6 C py
101 -2.022821 4 N s 151 -1.951529 6 C dxy
99 1.867127 4 N py 194 1.741713 8 N s
10 -1.689524 1 C s 165 -1.661023 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593310D+00
MO Center= -1.5D-01, 5.6D-02, 9.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.720215 10 C s 235 6.763996 10 C py
41 6.392963 2 C py 262 5.241760 11 O s
40 -4.745390 2 C px 10 -3.666259 1 C s
43 -3.574175 2 C s 136 3.582203 6 C s
196 -3.498451 8 N py 165 -3.302428 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615071D+00
MO Center= -1.2D+00, 2.2D-01, 7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.269041 14 H s 293 -2.076062 13 H s
9 2.005372 1 C pz 28 -1.584513 1 C dyz
55 -1.484619 2 C dxz 26 -1.475863 1 C dxz
49 1.366015 2 C dxz 13 1.302003 1 C pz
311 0.788107 14 H pz 5 -0.761667 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622134D+00
MO Center= -1.3D+00, 2.4D-02, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.797202 1 C s 43 -5.443028 2 C s
10 4.832651 1 C s 39 -3.752514 2 C s
194 3.677785 8 N s 40 2.843338 2 C px
11 2.820338 1 C px 262 -2.733613 11 O s
234 -2.691320 10 C px 237 2.608343 10 C s
Vector 238 Occ=0.000000D+00 E= 3.634991D+00
MO Center= 2.5D-01, 8.3D-01, -6.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.513704 2 C dyz 28 -1.180799 1 C dyz
51 -1.077750 2 C dyz 123 -0.679607 5 H pz
293 -0.680711 13 H s 96 -0.663422 4 N pz
84 0.655231 3 C dxz 13 0.568314 1 C pz
92 0.534672 4 N pz 249 -0.525877 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675643D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.853694 2 C s 68 -5.802977 3 C s
233 5.811877 10 C s 39 5.203433 2 C s
136 -4.200680 6 C s 14 -4.031380 1 C s
41 3.806012 2 C py 195 3.194760 8 N px
70 3.153943 3 C py 194 3.020551 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697693D+00
MO Center= -1.1D-01, -3.2D-02, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.845408 2 C dyz 28 -1.287252 1 C dyz
51 -1.152374 2 C dyz 84 0.861054 3 C dxz
251 0.675717 10 C dyz 293 -0.648611 13 H s
86 0.637116 3 C dyz 303 0.639658 14 H s
249 -0.625474 10 C dxz 193 -0.615380 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710722D+00
MO Center= 4.3D-04, 2.3D-01, 4.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.907399 6 C s 97 -5.590370 4 N s
99 4.663396 4 N py 101 -3.716722 4 N s
137 -3.636067 6 C px 262 -3.430343 11 O s
68 3.053969 3 C s 313 3.022656 15 H s
64 -2.526654 3 C s 118 -2.500591 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753240D+00
MO Center= 2.3D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.713042 6 C s 196 -3.958375 8 N py
97 -3.914562 4 N s 198 -3.514994 8 N s
137 -3.061093 6 C px 215 -2.975850 9 H s
194 -2.684605 8 N s 248 2.588233 10 C dxy
283 -1.981181 12 H s 165 1.900516 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770635D+00
MO Center= -1.1D+00, 5.5D-01, 8.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.483754 2 C s 165 4.677680 7 O s
40 4.295854 2 C px 14 -3.866063 1 C s
39 3.696375 2 C s 194 -3.258720 8 N s
313 -3.172038 15 H s 137 -3.151943 6 C px
98 2.836604 4 N px 70 2.664610 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801414D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.808767 2 C dxz 288 0.729667 12 H pz
307 0.555564 14 H py 26 0.542263 1 C dxz
297 -0.528705 13 H py 291 -0.510841 12 H pz
310 -0.475082 14 H py 300 0.461125 13 H py
249 -0.416925 10 C dxz 49 -0.407300 2 C dxz
Vector 245 Occ=0.000000D+00 E= 3.810203D+00
MO Center= -4.8D-01, 4.5D-01, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.003517 2 C s 68 -6.794626 3 C s
233 -4.290957 10 C s 195 -3.511661 8 N px
40 2.929441 2 C px 235 -2.792381 10 C py
194 2.732056 8 N s 70 2.556612 3 C py
97 2.263737 4 N s 98 -2.211395 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811552D+00
MO Center= -4.1D-01, 2.6D-01, 3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.133753 2 C s 55 -1.818116 2 C dxz
68 -1.661317 3 C s 26 -1.035627 1 C dxz
233 -0.953155 10 C s 49 0.914780 2 C dxz
86 -0.897772 3 C dyz 251 0.830151 10 C dyz
195 -0.797668 8 N px 194 0.749170 8 N s
Vector 247 Occ=0.000000D+00 E= 3.841660D+00
MO Center= -8.6D-01, 5.8D-03, 6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.836327 10 C s 198 -3.848006 8 N s
54 -3.737137 2 C dxy 194 -3.486895 8 N s
234 3.474389 10 C px 41 -3.349291 2 C py
40 -3.204867 2 C px 64 3.149574 3 C s
39 -2.878339 2 C s 195 2.855815 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908223D+00
MO Center= 2.2D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.926280 8 N s 97 7.377162 4 N s
40 7.117081 2 C px 233 -7.010901 10 C s
235 -6.733727 10 C py 39 6.402386 2 C s
262 -5.686641 11 O s 10 5.467223 1 C s
137 5.465382 6 C px 14 5.044204 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925643D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909287 15 H pz 321 -0.777937 15 H pz
80 -0.664878 3 C dyz 86 0.624216 3 C dyz
26 0.572437 1 C dxz 296 0.447137 13 H px
9 -0.444628 1 C pz 306 -0.426789 14 H px
20 -0.407669 1 C dxz 71 0.348117 3 C pz
Vector 250 Occ=0.000000D+00 E= 3.942454D+00
MO Center= -7.3D-01, 2.2D-01, 5.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.676345 6 C s 68 3.486188 3 C s
101 -2.737958 4 N s 165 -2.590480 7 O s
82 -2.406587 3 C dxx 56 2.387104 2 C dyy
234 2.335511 10 C px 153 -2.143120 6 C dyy
43 2.055649 2 C s 53 -1.960110 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967730D+00
MO Center= -4.7D-01, 1.4D-01, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.442584 2 C s 233 -4.121650 10 C s
97 3.563334 4 N s 68 -3.526203 3 C s
198 3.329425 8 N s 136 -3.171042 6 C s
194 2.671183 8 N s 98 -2.307939 4 N px
140 -1.998376 6 C s 196 1.893305 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979236D+00
MO Center= -8.6D-01, 4.9D-01, 5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.632223 2 C dxz 96 0.629414 4 N pz
197 0.626793 8 N pz 86 0.621786 3 C dyz
318 0.598467 15 H pz 321 -0.582129 15 H pz
193 -0.525024 8 N pz 92 -0.474675 4 N pz
296 -0.467634 13 H px 100 -0.455320 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999826D+00
MO Center= -2.4D-01, 5.2D-01, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.907614 2 C dyz 86 0.841736 3 C dyz
100 0.795936 4 N pz 28 -0.708823 1 C dyz
193 0.698787 8 N pz 55 0.693396 2 C dxz
96 -0.686275 4 N pz 123 0.590308 5 H pz
9 0.549632 1 C pz 92 0.528449 4 N pz
Vector 254 Occ=0.000000D+00 E= 4.008048D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.717292 2 C s 14 -2.326240 1 C s
136 1.847650 6 C s 40 1.662535 2 C px
11 1.580999 1 C px 233 -1.560894 10 C s
53 -1.489880 2 C dxx 7 1.333369 1 C px
198 -1.217165 8 N s 119 -1.189919 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026881D+00
MO Center= -2.5D-01, 7.4D-01, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.097803 10 C s 39 2.835239 2 C s
83 2.813730 3 C dxy 248 -2.694543 10 C dxy
53 2.643187 2 C dxx 56 -2.406062 2 C dyy
6 -2.155904 1 C s 313 2.050467 15 H s
101 1.854139 4 N s 165 1.851441 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066016D+00
MO Center= 6.7D-01, 1.8D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.181008 8 N pz 100 1.136916 4 N pz
193 -0.822768 8 N pz 96 -0.750958 4 N pz
139 -0.737082 6 C pz 152 0.672778 6 C dxz
220 0.668705 9 H pz 189 0.616584 8 N pz
71 -0.607371 3 C pz 123 0.593152 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097615D+00
MO Center= -2.1D-01, -8.4D-02, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.020696 2 C s 14 3.804821 1 C s
68 -3.258474 3 C s 195 3.104787 8 N px
39 2.962766 2 C s 83 2.407271 3 C dxy
313 2.128524 15 H s 237 2.054284 10 C s
138 1.983051 6 C py 142 1.813591 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109796D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004960 1 C pz 28 0.967802 1 C dyz
288 0.906202 12 H pz 291 -0.909816 12 H pz
9 -0.600525 1 C pz 22 -0.598849 1 C dyz
42 -0.579917 2 C pz 26 -0.527504 1 C dxz
20 0.523595 1 C dxz 100 -0.456616 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136684D+00
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.604779 15 H s 233 3.469746 10 C s
85 -2.919097 3 C dyy 64 -2.375336 3 C s
119 1.996625 5 H s 200 -1.836254 8 N py
196 -1.722294 8 N py 103 -1.679730 4 N py
216 -1.661932 9 H s 101 -1.649124 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174263D+00
MO Center= -1.9D+00, 3.6D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.852400 2 C py 39 3.228987 2 C s
68 -3.055230 3 C s 70 2.974372 3 C py
54 2.344992 2 C dxy 56 -1.792009 2 C dyy
229 1.662198 10 C s 313 -1.586338 15 H s
69 1.522962 3 C px 262 -1.489263 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182279D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.196684 1 C s 68 -2.256818 3 C s
43 -2.089821 2 C s 10 1.965552 1 C s
41 1.854565 2 C py 194 1.627500 8 N s
97 1.612801 4 N s 82 -1.588602 3 C dxx
12 -1.510816 1 C py 140 -1.497526 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225978D+00
MO Center= -3.2D-02, 4.0D-02, 2.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.618435 2 C s 233 -6.406673 10 C s
194 6.084511 8 N s 68 -5.514110 3 C s
97 5.120262 4 N s 40 3.415039 2 C px
70 2.884090 3 C py 136 -2.869621 6 C s
150 -2.835876 6 C dxx 195 -2.463665 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269534D+00
MO Center= -1.3D-01, 1.7D+00, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.576724 2 C s 69 5.415596 3 C px
41 5.024258 2 C py 68 -4.180197 3 C s
97 -3.047691 4 N s 98 3.008064 4 N px
70 2.476273 3 C py 10 -2.169304 1 C s
102 2.061883 4 N px 233 1.944987 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356283D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.961225 3 C s 233 -4.553895 10 C s
14 4.139225 1 C s 43 -3.344486 2 C s
10 3.126720 1 C s 97 -2.807810 4 N s
54 2.776170 2 C dxy 41 -2.609333 2 C py
237 2.140252 10 C s 83 2.093553 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373664D+00
MO Center= 2.8D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.909288 2 C s 14 -4.633309 1 C s
39 -3.957920 2 C s 35 3.104899 2 C s
68 2.814434 3 C s 136 -2.737509 6 C s
196 2.664869 8 N py 194 2.647462 8 N s
137 2.496676 6 C px 150 -2.356913 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.429036D+00
MO Center= -1.9D-01, 1.0D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.537430 10 C dxy 53 4.147465 2 C dxx
56 -3.699415 2 C dyy 83 3.713365 3 C dxy
140 3.524080 6 C s 10 3.290236 1 C s
98 3.100256 4 N px 6 -2.764382 1 C s
39 2.610391 2 C s 14 -2.548998 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639481D+00
MO Center= -7.2D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.615344 3 C s 97 -4.898019 4 N s
40 -4.110001 2 C px 313 -3.553924 15 H s
10 -3.342963 1 C s 83 -3.224698 3 C dxy
262 3.160523 11 O s 39 -3.038557 2 C s
235 2.854148 10 C py 194 -2.420400 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766365D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.477488 3 C s 53 -3.918232 2 C dxx
10 -3.710890 1 C s 313 -3.708256 15 H s
97 -3.298789 4 N s 85 3.140810 3 C dyy
6 3.054496 1 C s 83 -3.064970 3 C dxy
194 -2.746007 8 N s 7 2.215023 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933098D+00
MO Center= 9.4D-01, 4.6D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.313105 4 N dxz 204 1.138123 8 N dxz
113 -1.053105 4 N dxz 210 -0.879246 8 N dxz
109 -0.779530 4 N dyz 115 0.608644 4 N dyz
206 0.599768 8 N dyz 212 -0.466872 8 N dyz
84 -0.367696 3 C dxz 139 0.300802 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962694D+00
MO Center= 1.1D+00, 1.9D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.867452 6 C s 97 -3.813994 4 N s
194 -2.597445 8 N s 43 -1.850445 2 C s
39 -1.660418 2 C s 132 -1.641224 6 C s
192 1.421608 8 N py 165 -1.320887 7 O s
95 -1.281335 4 N py 112 -1.223438 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985558D+00
MO Center= 7.9D-01, -6.7D-01, -6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.535886 8 N dyz 212 -1.223869 8 N dyz
109 0.625977 4 N dyz 204 -0.618845 8 N dxz
251 0.582992 10 C dyz 265 0.533834 11 O pz
261 -0.523634 11 O pz 210 0.496313 8 N dxz
257 0.432557 11 O pz 164 -0.420233 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994220D+00
MO Center= 1.1D+00, 8.5D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.488072 4 N dyz 115 -1.277322 4 N dyz
164 0.765269 7 O pz 168 -0.697825 7 O pz
152 0.662490 6 C dxz 160 -0.631187 7 O pz
107 0.611543 4 N dxz 86 0.509797 3 C dyz
113 -0.505014 4 N dxz 261 0.347254 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045703D+00
MO Center= -1.0D+00, 1.3D+00, 8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.704053 8 N s 40 2.688244 2 C px
233 -2.294446 10 C s 66 2.183585 3 C py
97 2.138396 4 N s 37 1.679463 2 C py
64 -1.615450 3 C s 137 1.567415 6 C px
198 1.568754 8 N s 136 -1.456693 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056590D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236348 1 C pz 22 -1.040167 1 C dyz
20 -0.824065 1 C dxz 303 0.794355 14 H s
293 -0.775305 13 H s 204 -0.684911 8 N dxz
298 0.632627 13 H pz 308 0.613328 14 H pz
210 0.608874 8 N dxz 113 -0.585951 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073913D+00
MO Center= 3.6D-01, -5.7D-01, -3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.978781 11 O pz 107 0.851803 4 N dxz
113 -0.822414 4 N dxz 257 -0.782634 11 O pz
164 -0.770394 7 O pz 210 0.721018 8 N dxz
204 -0.712066 8 N dxz 240 -0.684137 10 C pz
265 -0.675535 11 O pz 160 0.617017 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089041D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.031930 4 N s 194 -2.502722 8 N s
138 -2.340304 6 C py 163 -1.241372 7 O py
198 -1.190873 8 N s 167 1.168827 7 O py
43 1.131907 2 C s 103 -1.053833 4 N py
64 -0.987474 3 C s 199 -0.990310 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094599D+00
MO Center= 5.1D-01, -4.4D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.164126 8 N dxz 210 -1.149018 8 N dxz
154 -0.724280 6 C dyz 115 -0.693331 4 N dyz
261 0.695412 11 O pz 109 0.682004 4 N dyz
164 -0.626419 7 O pz 113 0.620553 4 N dxz
249 -0.611930 10 C dxz 107 -0.588846 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123762D+00
MO Center= 7.5D-01, -3.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.091782 8 N dyz 206 1.041504 8 N dyz
152 -0.793034 6 C dxz 261 0.789838 11 O pz
164 0.773358 7 O pz 113 0.746993 4 N dxz
107 -0.740794 4 N dxz 115 0.732552 4 N dyz
109 -0.652158 4 N dyz 55 -0.628058 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164225D+00
MO Center= -1.5D+00, -2.7D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.887793 8 N s 43 3.216299 2 C s
233 -2.893004 10 C s 14 -2.410737 1 C s
54 2.268585 2 C dxy 44 -2.009828 2 C px
237 -1.781580 10 C s 39 -1.530471 2 C s
234 -1.450522 10 C px 8 1.357363 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217823D+00
MO Center= -1.2D+00, -4.1D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.929230 8 N s 56 2.160855 2 C dyy
248 1.635947 10 C dxy 53 -1.501324 2 C dxx
234 -1.506803 10 C px 209 1.297735 8 N dxy
39 -1.183529 2 C s 41 1.166592 2 C py
82 -1.158028 3 C dxx 247 -1.141702 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.351997D+00
MO Center= 4.1D-01, 5.3D-01, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.000589 4 N s 68 2.804249 3 C s
14 2.330711 1 C s 54 2.207076 2 C dxy
112 2.044405 4 N dxy 209 1.874146 8 N dxy
140 -1.720626 6 C s 43 -1.626171 2 C s
230 -1.418184 10 C px 138 1.380431 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385172D+00
MO Center= 6.1D-01, 3.4D-01, -3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.911333 1 C s 68 -2.802002 3 C s
112 2.626956 4 N dxy 40 2.432041 2 C px
136 -2.293318 6 C s 39 2.126784 2 C s
83 1.984984 3 C dxy 194 1.784702 8 N s
43 -1.648356 2 C s 140 -1.647013 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448022D+00
MO Center= 6.3D-01, 5.1D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.130252 4 N s 14 -3.455009 1 C s
233 -3.420485 10 C s 43 2.935248 2 C s
40 2.113791 2 C px 85 -1.903467 3 C dyy
65 1.848123 3 C px 94 1.657984 4 N px
140 1.596678 6 C s 313 1.546603 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506977D+00
MO Center= 8.8D-01, 4.1D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.873429 3 C s 111 2.133654 4 N dxx
140 -2.022905 6 C s 82 -1.940224 3 C dxx
64 -1.812394 3 C s 14 1.560587 1 C s
112 -1.564265 4 N dxy 209 -1.565494 8 N dxy
119 -1.514367 5 H s 39 -1.469512 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548215D+00
MO Center= 9.9D-01, -2.3D-01, -6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.429641 4 N s 194 3.288740 8 N s
233 3.121255 10 C s 153 -2.737868 6 C dyy
14 2.581781 1 C s 43 -2.499025 2 C s
229 -2.186295 10 C s 64 -2.154889 3 C s
132 -2.030867 6 C s 208 1.994309 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608164D+00
MO Center= 6.0D-01, -1.2D-01, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.027708 4 N s 198 3.817779 8 N s
101 -3.011131 4 N s 215 2.407660 9 H s
194 -2.251428 8 N s 234 -2.133911 10 C px
118 -2.097890 5 H s 54 1.970611 2 C dxy
41 1.853586 2 C py 85 -1.839582 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758576D+00
MO Center= 8.0D-01, -1.6D-02, -5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515497 6 C dxy 41 3.185193 2 C py
68 -3.023278 3 C s 138 -2.860776 6 C py
234 -2.586441 10 C px 101 2.527634 4 N s
195 -2.312261 8 N px 233 2.202441 10 C s
209 -2.148644 8 N dxy 248 -2.083426 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911602D+00
MO Center= 1.1D+00, 2.7D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.778616 4 N s 151 1.790053 6 C dxy
83 1.661503 3 C dxy 119 -1.432376 5 H s
216 1.418318 9 H s 138 -1.393757 6 C py
112 1.341549 4 N dxy 194 -1.339944 8 N s
209 1.333006 8 N dxy 118 -1.248935 5 H s
Vector 289 Occ=0.000000D+00 E= 6.036020D+00
MO Center= 9.1D-01, 1.9D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.051645 8 N dxy 83 2.936264 3 C dxy
248 -2.753312 10 C dxy 112 2.708506 4 N dxy
150 -1.990304 6 C dxx 53 1.874840 2 C dxx
153 1.818037 6 C dyy 313 1.765357 15 H s
56 -1.645209 2 C dyy 165 1.637129 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387938D+00
MO Center= 1.5D-01, -1.2D+00, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.212176 8 N s 248 -2.828840 10 C dxy
39 2.754994 2 C s 40 2.547670 2 C px
150 -2.543309 6 C dxx 97 2.467610 4 N s
250 -2.430389 10 C dyy 231 2.033257 10 C py
260 1.902574 11 O py 68 -1.871082 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454350D+00
MO Center= 1.5D+00, -3.1D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.818197 6 C px 150 2.528995 6 C dxx
97 -2.339794 4 N s 162 2.112991 7 O px
231 1.705382 10 C py 179 -1.588393 7 O dxx
132 1.484610 6 C s 43 1.398509 2 C s
166 1.224077 7 O px 260 1.203395 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820028D+00
MO Center= 1.0D+00, -8.4D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.420326 7 O dyz 272 -1.231095 11 O dxz
183 -0.750298 7 O dyz 278 0.647957 11 O dxz
274 0.539090 11 O dyz 154 0.398518 6 C dyz
249 -0.337186 10 C dxz 280 -0.284298 11 O dyz
197 0.205978 8 N pz 57 0.203837 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838270D+00
MO Center= 8.3D-01, -9.6D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.350513 7 O dyz 272 1.257673 11 O dxz
183 -0.732894 7 O dyz 278 -0.682250 11 O dxz
274 -0.643185 11 O dyz 154 0.467563 6 C dyz
249 0.435264 10 C dxz 57 -0.353862 2 C dyz
280 0.344746 11 O dyz 210 0.339152 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899963D+00
MO Center= 1.4D+00, -6.1D-01, -9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.675684 2 C s 68 -1.037473 3 C s
10 -0.997637 1 C s 150 -0.958648 6 C dxx
165 0.837193 7 O s 176 0.795723 7 O dyy
153 0.778620 6 C dyy 235 -0.740310 10 C py
178 -0.731079 7 O dzz 140 -0.717613 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935752D+00
MO Center= 4.5D-01, -1.2D+00, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.765876 10 C dxy 10 -1.350098 1 C s
43 1.307934 2 C s 209 1.287486 8 N dxy
14 -1.220769 1 C s 56 1.175772 2 C dyy
150 1.089036 6 C dxx 233 1.078437 10 C s
165 -0.983847 7 O s 153 -0.968445 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048893D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.622412 7 O dxz 181 -1.177296 7 O dxz
274 1.037914 11 O dyz 280 -0.752570 11 O dyz
152 -0.700442 6 C dxz 272 0.557088 11 O dxz
251 -0.461103 10 C dyz 168 0.406460 7 O pz
278 -0.399543 11 O dxz 265 -0.294430 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067282D+00
MO Center= 3.1D-01, -1.3D+00, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.497551 11 O dyz 175 -1.167700 7 O dxz
280 -1.105808 11 O dyz 181 0.866097 7 O dxz
251 -0.742691 10 C dyz 272 0.658092 11 O dxz
152 0.605309 6 C dxz 278 -0.489767 11 O dxz
55 0.455512 2 C dxz 265 -0.432968 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319863D+00
MO Center= 1.3D+00, -6.5D-01, -9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.146309 7 O s 151 1.995509 6 C dxy
262 1.794925 11 O s 194 1.613681 8 N s
250 -1.599379 10 C dyy 14 -1.410946 1 C s
174 -1.382435 7 O dxy 180 1.367077 7 O dxy
68 -1.184356 3 C s 271 -1.135203 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329957D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.937730 11 O s 165 2.544353 7 O s
151 -2.328364 6 C dxy 97 1.720567 4 N s
250 -1.619768 10 C dyy 174 1.398161 7 O dxy
180 -1.393566 7 O dxy 166 -1.308383 7 O px
150 -1.281663 6 C dxx 153 -1.282308 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340617D+00
MO Center= -4.8D-01, -1.8D+00, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.847556 11 O s 247 -2.068203 10 C dxx
39 1.911698 2 C s 248 -1.680430 10 C dxy
264 1.581720 11 O py 10 -1.551958 1 C s
43 -1.208166 2 C s 235 1.143771 10 C py
97 1.119406 4 N s 151 1.056978 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378381D+00
MO Center= 1.1D+00, -7.5D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.964155 7 O s 262 -5.722081 11 O s
39 4.785670 2 C s 235 -3.628451 10 C py
137 -2.797488 6 C px 166 -2.636395 7 O px
150 -2.513246 6 C dxx 250 2.246235 10 C dyy
68 -2.087056 3 C s 264 -2.077839 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653133D+00
MO Center= -8.4D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.075225 3 C s 35 4.997033 2 C s
14 4.653120 1 C s 43 -4.510320 2 C s
64 4.263934 3 C s 39 3.833503 2 C s
237 2.360095 10 C s 52 -2.247919 2 C dzz
47 -2.232933 2 C dxx 50 -2.222190 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824483D+00
MO Center= 8.8D-01, -4.0D-02, -5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.116452 6 C s 132 4.535242 6 C s
233 -3.585011 10 C s 229 -3.249318 10 C s
68 2.666521 3 C s 150 -2.633106 6 C dxx
144 -2.525393 6 C dxx 149 -2.502537 6 C dzz
147 -2.473427 6 C dyy 155 -2.323330 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826462D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.306108 1 C s 6 6.337202 1 C s
43 -5.029830 2 C s 14 4.955370 1 C s
21 -3.098923 1 C dyy 23 -3.106513 1 C dzz
18 -3.060423 1 C dxx 27 -2.586124 1 C dyy
29 -2.492126 1 C dzz 24 -2.418458 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851136D+00
MO Center= 1.8D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.242482 6 C s 233 6.182076 10 C s
229 4.048865 10 C s 43 -3.505667 2 C s
132 3.184993 6 C s 14 2.985501 1 C s
198 -2.514617 8 N s 68 -2.247421 3 C s
244 -2.187134 10 C dyy 241 -2.146284 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970088D+00
MO Center= -9.3D-01, 3.9D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.775929 2 C s 68 -6.496145 3 C s
233 -5.815946 10 C s 35 3.804023 2 C s
10 -3.206604 1 C s 64 -3.123569 3 C s
43 -2.578883 2 C s 52 -2.149412 2 C dzz
47 -2.108314 2 C dxx 50 -2.117040 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.287008D+01
MO Center= 8.8D-01, 1.3D+00, -4.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.558788 4 N s 93 5.930667 4 N s
110 -3.203495 4 N dzz 111 -3.151274 4 N dxx
105 -3.134000 4 N dxx 108 -3.141582 4 N dyy
114 -3.111031 4 N dyy 116 -2.886675 4 N dzz
194 2.771327 8 N s 233 -2.417590 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289749D+01
MO Center= 9.0D-01, -7.7D-01, -6.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.813326 8 N s 190 5.926388 8 N s
207 -3.203385 8 N dzz 202 -3.144476 8 N dxx
211 -3.152538 8 N dyy 205 -3.131987 8 N dyy
208 -3.138989 8 N dxx 213 -2.908254 8 N dzz
68 -2.073843 3 C s 101 1.896039 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784569D+01
MO Center= 2.7D+00, 1.6D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.620870 7 O s 161 7.290167 7 O s
173 -3.230600 7 O dxx 176 -3.215811 7 O dyy
178 -3.228002 7 O dzz 182 -2.816356 7 O dyy
184 -2.781791 7 O dzz 179 -2.677717 7 O dxx
43 2.586225 2 C s 137 -2.268336 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789409D+01
MO Center= -7.9D-01, -2.0D+00, 3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.206429 11 O s 258 7.177591 11 O s
273 -3.237724 11 O dyy 270 -3.221276 11 O dxx
275 -3.225213 11 O dzz 235 2.901737 10 C py
276 -2.867581 11 O dxx 281 -2.867661 11 O dzz
279 -2.754755 11 O dyy 39 -2.643440 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546991D+01
MO Center= -9.2D-01, 5.5D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.853584 2 C s 14 6.765387 1 C s
68 5.394448 3 C s 39 4.929414 2 C s
35 4.687902 2 C s 136 3.854649 6 C s
64 3.553310 3 C s 237 3.492224 10 C s
233 3.414888 10 C s 31 -3.361196 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563616D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.729999 1 C s 6 5.416978 1 C s
39 -4.955577 2 C s 2 -4.239170 1 C s
136 -3.992888 6 C s 14 3.002282 1 C s
27 -2.835043 1 C dyy 29 -2.640493 1 C dzz
21 -2.602418 1 C dyy 23 -2.615114 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598671D+01
MO Center= -4.7D-01, 1.8D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.065517 10 C s 68 -4.782619 3 C s
229 3.769084 10 C s 43 -3.661013 2 C s
14 3.611269 1 C s 64 -3.519632 3 C s
136 3.183864 6 C s 225 -3.117259 10 C s
60 3.013863 3 C s 198 -2.626318 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600279D+01
MO Center= 6.9D-01, -4.6D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.456402 6 C s 233 -4.286964 10 C s
132 3.993964 6 C s 43 -3.904295 2 C s
128 -3.682900 6 C s 150 -2.980157 6 C dxx
153 -2.905978 6 C dyy 155 -2.747118 6 C dzz
229 -2.561779 10 C s 225 2.377544 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638740D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.623772 2 C s 233 -6.610828 10 C s
68 -5.638844 3 C s 136 -4.989889 6 C s
35 3.699846 2 C s 31 -2.856952 2 C s
43 -2.728401 2 C s 64 -2.608719 3 C s
132 -2.539079 6 C s 14 2.259008 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151955D+01
MO Center= 8.9D-01, 5.2D-01, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.175075 4 N s 194 6.986092 8 N s
89 -3.543185 4 N s 93 3.277432 4 N s
136 -3.197168 6 C s 68 -3.130807 3 C s
111 -2.984526 4 N dxx 114 -2.919363 4 N dyy
186 -2.830596 8 N s 233 -2.843881 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198347D+01
MO Center= 8.9D-01, 1.6D-02, -5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.184491 8 N s 97 -5.218881 4 N s
186 -3.574529 8 N s 190 3.576364 8 N s
93 -3.168064 4 N s 89 2.858729 4 N s
101 2.834077 4 N s 208 -2.845341 8 N dxx
211 -2.798690 8 N dyy 198 -2.749357 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758786D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790451 7 O s 161 5.005617 7 O s
157 -4.262868 7 O s 43 2.917718 2 C s
156 2.650443 7 O s 182 -2.602697 7 O dyy
184 -2.570729 7 O dzz 137 -2.524835 6 C px
179 -2.504469 7 O dxx 194 -2.384127 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781203D+01
MO Center= -8.2D-01, -2.0D+00, 3.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.477053 11 O s 258 4.915969 11 O s
254 -4.280471 11 O s 235 3.247529 10 C py
39 -3.056476 2 C s 276 -2.680612 11 O dxx
281 -2.674931 11 O dzz 253 2.654441 11 O s
279 -2.594567 11 O dyy 40 -2.348604 2 C px
center of mass
--------------
x = 0.12117307 y = -0.05591415 z = -0.00744744
moments of inertia (a.u.)
------------------
600.717655034784 -150.579668760204 80.566797258636
-150.579668760204 1252.903199032543 3.333714161545
80.566797258636 3.333714161545 1831.969158095516
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.713150 -0.691725 -0.691725 0.670301
1 0 1 0 1.601011 0.905591 0.905591 -0.210172
1 0 0 1 0.064957 0.017165 0.017165 0.030627
2 2 0 0 -45.784276 -363.722140 -363.722140 681.660004
2 1 1 0 -4.228486 -36.383214 -36.383214 68.537943
2 1 0 1 0.400032 22.289322 22.289322 -44.178612
2 0 2 0 -36.775048 -179.843949 -179.843949 322.912850
2 0 1 1 0.312353 0.617257 0.617257 -0.922161
2 0 0 2 -39.165900 -23.776322 -23.776322 8.386744
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000013 0.000004 -0.000022
2 C -2.295390 0.507855 0.159964 -0.000035 -0.000064 -0.000005
3 C -0.935596 2.657225 0.096346 -0.000032 -0.000045 0.000026
4 N 1.661206 2.681368 -0.076291 -0.000022 -0.000030 0.000024
5 H 2.624573 4.319633 -0.124450 0.000063 0.000088 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000067 -0.000149 0.000011
7 O 5.415269 0.561041 -0.354687 0.000062 0.000021 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000022 -0.000007 -0.000051
9 H 2.693109 -3.303023 -0.215684 -0.000042 0.000056 0.000027
10 C -0.929124 -1.895937 0.041801 0.000076 0.000026 0.000008
11 O -1.910481 -3.974637 0.085437 0.000026 0.000062 0.000030
12 H -5.903501 2.332738 0.446105 -0.000002 -0.000008 0.000021
13 H -5.717117 -0.619491 2.010387 0.000002 -0.000016 -0.000032
14 H -5.934612 -0.529797 -1.285544 0.000004 0.000028 -0.000004
15 H -1.812292 4.500086 0.177757 -0.000025 0.000034 0.000016
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.21 | 188.30 |
----------------------------------------
| WALL | 0.21 | 188.27 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -454.29491671 -3.3D-07 0.00011 0.00003 0.00034 0.00100 13865.5
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 1.49755 -0.00002
2 Stretch 1 12 1.08900 -0.00001
3 Stretch 1 13 1.09036 -0.00002
4 Stretch 1 14 1.09054 -0.00001
5 Stretch 2 3 1.34633 -0.00002
6 Stretch 2 10 1.46448 -0.00004
7 Stretch 3 4 1.37726 0.00004
8 Stretch 3 15 1.08079 0.00004
9 Stretch 4 5 1.00604 0.00011
10 Stretch 4 6 1.38454 0.00004
11 Stretch 6 7 1.21335 0.00006
12 Stretch 6 8 1.38120 -0.00006
13 Stretch 8 9 1.00978 -0.00007
14 Stretch 8 10 1.40372 -0.00006
15 Stretch 10 11 1.21664 -0.00007
16 Bend 1 2 3 123.85256 0.00000
17 Bend 1 2 10 118.18651 0.00000
18 Bend 2 1 12 111.06710 0.00000
19 Bend 2 1 13 110.84008 0.00000
20 Bend 2 1 14 110.86577 -0.00000
21 Bend 2 3 4 122.87215 -0.00003
22 Bend 2 3 15 122.13152 0.00001
23 Bend 2 10 8 114.82916 0.00005
24 Bend 2 10 11 125.01423 -0.00003
25 Bend 3 2 10 117.96093 -0.00001
26 Bend 3 4 5 121.01543 0.00002
27 Bend 3 4 6 123.69835 -0.00003
28 Bend 4 3 15 114.99633 0.00002
29 Bend 4 6 7 123.16301 -0.00001
30 Bend 4 6 8 112.78061 -0.00001
31 Bend 5 4 6 115.28602 0.00001
32 Bend 6 8 9 115.81841 -0.00001
33 Bend 6 8 10 127.85872 0.00003
34 Bend 7 6 8 124.05638 0.00002
35 Bend 8 10 11 120.15661 -0.00002
36 Bend 9 8 10 116.32278 -0.00002
37 Bend 12 1 13 108.68379 -0.00000
38 Bend 12 1 14 108.64435 -0.00000
39 Bend 13 1 14 106.59757 -0.00000
40 Torsion 1 2 3 4 -179.91104 0.00001
41 Torsion 1 2 3 15 0.08652 0.00000
42 Torsion 1 2 10 8 179.87759 -0.00001
43 Torsion 1 2 10 11 -0.13991 -0.00001
44 Torsion 2 3 4 5 179.84086 -0.00002
45 Torsion 2 3 4 6 0.01126 -0.00001
46 Torsion 2 10 8 6 0.07215 0.00000
47 Torsion 2 10 8 9 179.95922 -0.00000
48 Torsion 3 2 1 12 -0.87089 -0.00001
49 Torsion 3 2 1 13 -121.79867 -0.00002
50 Torsion 3 2 1 14 120.02433 -0.00001
51 Torsion 3 2 10 8 -0.10373 -0.00001
52 Torsion 3 2 10 11 179.87877 -0.00001
53 Torsion 3 4 6 7 179.95874 0.00000
54 Torsion 3 4 6 8 -0.04752 0.00000
55 Torsion 4 3 2 10 0.06914 0.00001
56 Torsion 4 6 8 9 -179.88568 0.00001
57 Torsion 4 6 8 10 0.00187 0.00000
58 Torsion 5 4 3 15 -0.15685 -0.00001
59 Torsion 5 4 6 7 0.12025 0.00001
60 Torsion 5 4 6 8 -179.88601 0.00001
61 Torsion 6 4 3 15 -179.98646 0.00000
62 Torsion 6 8 10 11 -179.91127 0.00000
63 Torsion 7 6 8 9 0.10800 0.00001
64 Torsion 7 6 8 10 179.99555 0.00000
65 Torsion 9 8 10 11 -0.02421 -0.00000
66 Torsion 10 2 1 12 179.14897 -0.00001
67 Torsion 10 2 1 13 58.22120 -0.00001
68 Torsion 10 2 1 14 -59.95580 -0.00001
69 Torsion 10 2 3 15 -179.93330 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -454.29491671 -3.3D-07 0.00011 0.00003 0.00034 0.00100 13865.5
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 1.49755 -0.00002
2 Stretch 1 12 1.08900 -0.00001
3 Stretch 1 13 1.09036 -0.00002
4 Stretch 1 14 1.09054 -0.00001
5 Stretch 2 3 1.34633 -0.00002
6 Stretch 2 10 1.46448 -0.00004
7 Stretch 3 4 1.37726 0.00004
8 Stretch 3 15 1.08079 0.00004
9 Stretch 4 5 1.00604 0.00011
10 Stretch 4 6 1.38454 0.00004
11 Stretch 6 7 1.21335 0.00006
12 Stretch 6 8 1.38120 -0.00006
13 Stretch 8 9 1.00978 -0.00007
14 Stretch 8 10 1.40372 -0.00006
15 Stretch 10 11 1.21664 -0.00007
16 Bend 1 2 3 123.85256 0.00000
17 Bend 1 2 10 118.18651 0.00000
18 Bend 2 1 12 111.06710 0.00000
19 Bend 2 1 13 110.84008 0.00000
20 Bend 2 1 14 110.86577 -0.00000
21 Bend 2 3 4 122.87215 -0.00003
22 Bend 2 3 15 122.13152 0.00001
23 Bend 2 10 8 114.82916 0.00005
24 Bend 2 10 11 125.01423 -0.00003
25 Bend 3 2 10 117.96093 -0.00001
26 Bend 3 4 5 121.01543 0.00002
27 Bend 3 4 6 123.69835 -0.00003
28 Bend 4 3 15 114.99633 0.00002
29 Bend 4 6 7 123.16301 -0.00001
30 Bend 4 6 8 112.78061 -0.00001
31 Bend 5 4 6 115.28602 0.00001
32 Bend 6 8 9 115.81841 -0.00001
33 Bend 6 8 10 127.85872 0.00003
34 Bend 7 6 8 124.05638 0.00002
35 Bend 8 10 11 120.15661 -0.00002
36 Bend 9 8 10 116.32278 -0.00002
37 Bend 12 1 13 108.68379 -0.00000
38 Bend 12 1 14 108.64435 -0.00000
39 Bend 13 1 14 106.59757 -0.00000
40 Torsion 1 2 3 4 -179.91104 0.00001
41 Torsion 1 2 3 15 0.08652 0.00000
42 Torsion 1 2 10 8 179.87759 -0.00001
43 Torsion 1 2 10 11 -0.13991 -0.00001
44 Torsion 2 3 4 5 179.84086 -0.00002
45 Torsion 2 3 4 6 0.01126 -0.00001
46 Torsion 2 10 8 6 0.07215 0.00000
47 Torsion 2 10 8 9 179.95922 -0.00000
48 Torsion 3 2 1 12 -0.87089 -0.00001
49 Torsion 3 2 1 13 -121.79867 -0.00002
50 Torsion 3 2 1 14 120.02433 -0.00001
51 Torsion 3 2 10 8 -0.10373 -0.00001
52 Torsion 3 2 10 11 179.87877 -0.00001
53 Torsion 3 4 6 7 179.95874 0.00000
54 Torsion 3 4 6 8 -0.04752 0.00000
55 Torsion 4 3 2 10 0.06914 0.00001
56 Torsion 4 6 8 9 -179.88568 0.00001
57 Torsion 4 6 8 10 0.00187 0.00000
58 Torsion 5 4 3 15 -0.15685 -0.00001
59 Torsion 5 4 6 7 0.12025 0.00001
60 Torsion 5 4 6 8 -179.88601 0.00001
61 Torsion 6 4 3 15 -179.98646 0.00000
62 Torsion 6 8 10 11 -179.91127 0.00000
63 Torsion 7 6 8 9 0.10800 0.00001
64 Torsion 7 6 8 10 179.99555 0.00000
65 Torsion 9 8 10 11 -0.02421 -0.00000
66 Torsion 10 2 1 12 179.14897 -0.00001
67 Torsion 10 2 1 13 58.22120 -0.00001
68 Torsion 10 2 1 14 -59.95580 -0.00001
69 Torsion 10 2 3 15 -179.93330 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 -2.70854484 0.22925842 0.18170702
2 C 6.0000 -1.21466820 0.26874515 0.08464936
3 C 6.0000 -0.49509618 1.40614316 0.05098427
4 N 7.0000 0.87907243 1.41891878 -0.04037140
5 H 1.0000 1.38886415 2.28585135 -0.06585600
6 C 6.0000 1.65520870 0.27429120 -0.10663382
7 O 8.0000 2.86563710 0.29689026 -0.18769252
8 N 7.0000 0.90392252 -0.88413474 -0.07028852
9 H 1.0000 1.42513205 -1.74788456 -0.11413484
10 C 6.0000 -0.49167139 -1.00328695 0.02212034
11 O 8.0000 -1.01098328 -2.10328737 0.04521134
12 H 1.0000 -3.12399837 1.23443178 0.23606856
13 H 1.0000 -3.02536831 -0.32782080 1.06385096
14 H 1.0000 -3.14046153 -0.28035627 -0.68028048
15 H 1.0000 -0.95902395 2.38134333 0.09406482
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
O 15.994910
Effective nuclear repulsion energy (a.u.) 439.6194006311
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6703006222 -0.2101715325 0.0306271216
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 1.49755 0.00506
2 Stretch 1 12 1.08900 -0.00618
3 Stretch 1 13 1.09036 -0.00435
4 Stretch 1 14 1.09054 -0.00445
5 Stretch 2 3 1.34633 0.00763
6 Stretch 2 10 1.46448 -0.02373
7 Stretch 3 4 1.37726 0.01079
8 Stretch 3 15 1.08079 -0.00498
9 Stretch 4 5 1.00604 -0.00777
10 Stretch 4 6 1.38454 0.01712
11 Stretch 6 7 1.21335 -0.01366
12 Stretch 6 8 1.38120 0.01689
13 Stretch 8 9 1.00978 0.00247
14 Stretch 8 10 1.40372 0.03612
15 Stretch 10 11 1.21664 -0.00928
16 Bend 1 2 3 123.85256 -0.74056
17 Bend 1 2 10 118.18651 0.61715
18 Bend 2 1 12 111.06710 -0.64165
19 Bend 2 1 13 110.84008 0.10486
20 Bend 2 1 14 110.86577 0.51822
21 Bend 2 3 4 122.87215 1.49622
22 Bend 2 3 15 122.13152 -0.33763
23 Bend 2 10 8 114.82916 -1.28817
24 Bend 2 10 11 125.01423 3.20498
25 Bend 3 2 10 117.96093 0.12649
26 Bend 3 4 5 121.01543 0.36456
27 Bend 3 4 6 123.69835 0.02701
28 Bend 4 3 15 114.99633 -1.15347
29 Bend 4 6 7 123.16301 1.20859
30 Bend 4 6 8 112.78061 -2.79154
31 Bend 5 4 6 115.28602 -0.38138
32 Bend 6 8 9 115.81841 -1.38225
33 Bend 6 8 10 127.85872 2.51657
34 Bend 7 6 8 124.05638 1.58394
35 Bend 8 10 11 120.15661 -1.91578
36 Bend 9 8 10 116.32278 -1.02110
37 Bend 12 1 13 108.68379 0.99219
38 Bend 12 1 14 108.64435 0.98123
39 Bend 13 1 14 106.59757 -1.97161
40 Torsion 1 2 3 4 -179.91104 -1.33256
41 Torsion 1 2 3 15 0.08652 -0.47952
42 Torsion 1 2 10 8 179.87759 -0.46324
43 Torsion 1 2 10 11 -0.13991 -0.84276
44 Torsion 2 3 4 5 179.84086 1.53975
45 Torsion 2 3 4 6 0.01126 0.48603
46 Torsion 2 10 8 6 0.07215 3.31476
47 Torsion 2 10 8 9 179.95922 -0.79005
48 Torsion 3 2 1 12 -0.87089 1.29484
49 Torsion 3 2 1 13 -121.79867 0.39784
50 Torsion 3 2 1 14 120.02433 2.45674
51 Torsion 3 2 10 8 -0.10373 -1.05365
52 Torsion 3 2 10 11 179.87877 -1.43317
53 Torsion 3 4 6 7 179.95874 1.87565
54 Torsion 3 4 6 8 -0.04752 1.51576
55 Torsion 4 3 2 10 0.06914 -0.69650
56 Torsion 4 6 8 9 -179.88568 0.57254
57 Torsion 4 6 8 10 0.00187 -3.52663
58 Torsion 5 4 3 15 -0.15685 0.73799
59 Torsion 5 4 6 7 0.12025 0.86879
60 Torsion 5 4 6 8 -179.88601 0.50889
61 Torsion 6 4 3 15 -179.98646 -0.31573
62 Torsion 6 8 10 11 -179.91127 3.69439
63 Torsion 7 6 8 9 0.10800 0.21056
64 Torsion 7 6 8 10 179.99555 -3.88862
65 Torsion 9 8 10 11 -0.02421 -0.41042
66 Torsion 10 2 1 12 179.14897 0.66041
67 Torsion 10 2 1 13 58.22120 -0.23659
68 Torsion 10 2 1 14 -59.95580 1.82231
69 Torsion 10 2 3 15 -179.93330 0.15654
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.82995 | 1.49755
3 C | 2 C | 2.54419 | 1.34633
4 N | 3 C | 2.60265 | 1.37726
5 H | 4 N | 1.90113 | 1.00604
6 C | 4 N | 2.61640 | 1.38454
7 O | 6 C | 2.29290 | 1.21335
8 N | 6 C | 2.61008 | 1.38120
9 H | 8 N | 1.90820 | 1.00978
10 C | 2 C | 2.76746 | 1.46448
10 C | 8 N | 2.65264 | 1.40372
11 O | 10 C | 2.29912 | 1.21664
12 H | 1 C | 2.05792 | 1.08900
13 H | 1 C | 2.06049 | 1.09036
14 H | 1 C | 2.06083 | 1.09054
15 H | 3 C | 2.04239 | 1.08079
------------------------------------------------------------------------------
number of included internuclear distances: 15
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 12 H | 111.07
2 C | 1 C | 13 H | 110.84
2 C | 1 C | 14 H | 110.87
12 H | 1 C | 13 H | 108.68
12 H | 1 C | 14 H | 108.64
13 H | 1 C | 14 H | 106.60
1 C | 2 C | 3 C | 123.85
1 C | 2 C | 10 C | 118.19
3 C | 2 C | 10 C | 117.96
2 C | 3 C | 4 N | 122.87
2 C | 3 C | 15 H | 122.13
4 N | 3 C | 15 H | 115.00
3 C | 4 N | 5 H | 121.02
3 C | 4 N | 6 C | 123.70
5 H | 4 N | 6 C | 115.29
4 N | 6 C | 7 O | 123.16
4 N | 6 C | 8 N | 112.78
7 O | 6 C | 8 N | 124.06
6 C | 8 N | 9 H | 115.82
6 C | 8 N | 10 C | 127.86
9 H | 8 N | 10 C | 116.32
2 C | 10 C | 8 N | 114.83
2 C | 10 C | 11 O | 125.01
8 N | 10 C | 11 O | 120.16
------------------------------------------------------------------------------
number of included internuclear angles: 24
==============================================================================
Task times cpu: 13829.9s wall: 13865.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
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 : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52263E-06
Largest S eigenvalue : 8.01944E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 13831.3
Time prior to 1st pass: 13831.4
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251574
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -454.2949167070 -8.94D+02 1.37D-08 1.76D-09 13913.3
d= 0,ls=0.0,diis 2 -454.2949167067 2.91D-10 3.65D-08 1.76D-09 13995.2
Total DFT energy = -454.294916706732
One electron energy = -1488.527912067029
Coulomb energy = 655.100495527599
Exchange-Corr. energy = -60.486900798439
Nuclear repulsion energy = 439.619400631137
Numeric. integr. density = 65.999948252943
Total iterative time = 163.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.911797D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552682 7 O s 157 0.463299 7 O s
165 0.044173 7 O s
Vector 2 Occ=2.000000D+00 E=-1.911550D+01
MO Center= -1.0D+00, -2.1D+00, 4.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552690 11 O s 254 0.463256 11 O s
262 0.047181 11 O s
Vector 3 Occ=2.000000D+00 E=-1.439528D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559200 4 N s 89 0.457122 4 N s
97 0.058615 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438081D+01
MO Center= 9.0D-01, -8.8D-01, -7.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559189 8 N s 186 0.457103 8 N s
194 0.066762 8 N s
Vector 5 Occ=2.000000D+00 E=-1.033511D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565324 6 C s 128 0.452881 6 C s
136 0.076048 6 C s 132 0.026752 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030180D+01
MO Center= -4.9D-01, -1.0D+00, 2.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565295 10 C s 225 0.452865 10 C s
233 0.063053 10 C s 229 0.029127 10 C s
Vector 7 Occ=2.000000D+00 E=-1.025851D+01
MO Center= -5.0D-01, 1.4D+00, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565194 3 C s 60 0.452711 3 C s
68 0.056790 3 C s 64 0.032920 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020957D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452627 2 C s
39 0.057146 2 C s 43 -0.051875 2 C s
14 0.047235 1 C s 35 0.033902 2 C s
44 0.025212 2 C px
Vector 9 Occ=2.000000D+00 E=-1.018605D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452815 1 C s
10 0.057051 1 C s 6 0.037570 1 C s
14 0.035358 1 C s 43 -0.035203 2 C s
Vector 10 Occ=2.000000D+00 E=-1.091550D+00
MO Center= 1.6D+00, 9.1D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.331617 7 O s 132 0.246646 6 C s
165 0.219875 7 O s 190 0.196427 8 N s
93 0.186795 4 N s 258 0.130000 11 O s
157 -0.114542 7 O s 136 0.111880 6 C s
128 -0.107279 6 C s 229 0.106520 10 C s
Vector 11 Occ=2.000000D+00 E=-1.059768D+00
MO Center= -2.3D-01, -1.3D+00, 1.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.409373 11 O s 262 0.298783 11 O s
229 0.212477 10 C s 161 -0.185812 7 O s
165 -0.147396 7 O s 254 -0.141836 11 O s
233 0.106674 10 C s 225 -0.096476 10 C s
253 -0.092097 11 O s 260 0.091779 11 O py
Vector 12 Occ=2.000000D+00 E=-9.923226D-01
MO Center= 1.0D+00, 7.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.366235 4 N s 161 -0.281152 7 O s
165 -0.195810 7 O s 64 0.162795 3 C s
97 0.148990 4 N s 89 -0.123235 4 N s
190 0.122186 8 N s 258 -0.122205 11 O s
133 -0.121376 6 C px 129 -0.097760 6 C px
Vector 13 Occ=2.000000D+00 E=-9.403598D-01
MO Center= 7.3D-01, -3.7D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.420003 8 N s 93 -0.226835 4 N s
194 0.195466 8 N s 258 -0.176091 11 O s
186 -0.143641 8 N s 97 -0.125108 4 N s
262 -0.116262 11 O s 134 -0.095352 6 C py
185 -0.094189 8 N s 230 0.086830 10 C px
Vector 14 Occ=2.000000D+00 E=-8.306108D-01
MO Center= -9.3D-01, 4.8D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.335360 2 C s 64 0.226867 3 C s
6 0.195411 1 C s 14 0.139781 1 C s
93 -0.139597 4 N s 39 0.137236 2 C s
43 -0.129428 2 C s 31 -0.127759 2 C s
229 0.105485 10 C s 30 -0.086096 2 C s
Vector 15 Occ=2.000000D+00 E=-7.276148D-01
MO Center= -1.0D+00, 6.1D-01, 7.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.309703 1 C s 64 -0.263786 3 C s
132 0.162170 6 C s 94 0.140674 4 N px
10 0.119254 1 C s 2 -0.114295 1 C s
161 -0.101219 7 O s 68 -0.099427 3 C s
36 -0.094671 2 C px 90 0.094920 4 N px
Vector 16 Occ=2.000000D+00 E=-6.914742D-01
MO Center= -3.3D-01, 1.5D-01, 2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -0.209663 10 C s 6 0.202392 1 C s
35 -0.120628 2 C s 64 0.113603 3 C s
95 0.113727 4 N py 190 0.112765 8 N s
191 0.110938 8 N px 215 0.110385 9 H s
231 -0.099239 10 C py 132 -0.094284 6 C s
Vector 17 Occ=2.000000D+00 E=-6.756898D-01
MO Center= 5.9D-01, -1.9D-04, -3.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234446 6 C s 229 -0.213598 10 C s
191 0.168301 8 N px 258 0.146785 11 O s
192 0.142719 8 N py 95 -0.134852 4 N py
64 0.129146 3 C s 262 0.127014 11 O s
118 -0.122742 5 H s 187 0.111470 8 N px
Vector 18 Occ=2.000000D+00 E=-5.842705D-01
MO Center= -1.1D-01, 6.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.218600 4 N px 35 0.198517 2 C s
65 -0.187587 3 C px 90 0.148077 4 N px
6 -0.137288 1 C s 61 -0.131891 3 C px
118 0.123962 5 H s 98 0.101215 4 N px
191 0.100121 8 N px 215 0.099358 9 H s
Vector 19 Occ=2.000000D+00 E=-5.777972D-01
MO Center= -3.4D-02, 1.4D-01, 4.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.165630 6 C py 230 0.164847 10 C px
95 -0.163353 4 N py 37 0.159320 2 C py
191 -0.143858 8 N px 130 0.114194 6 C py
91 -0.111914 4 N py 226 0.112051 10 C px
64 0.110045 3 C s 33 0.109444 2 C py
Vector 20 Occ=2.000000D+00 E=-5.337580D-01
MO Center= 4.0D-01, 3.5D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215478 8 N py 215 -0.176138 9 H s
66 0.148994 3 C py 188 0.147769 8 N py
313 0.136550 15 H s 214 -0.129277 9 H s
95 0.125350 4 N py 65 -0.110148 3 C px
118 0.108974 5 H s 312 0.109338 15 H s
Vector 21 Occ=2.000000D+00 E=-4.948471D-01
MO Center= 7.3D-01, 1.2D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.198339 6 C pz 96 0.173467 4 N pz
193 0.173793 8 N pz 197 0.142122 8 N pz
100 0.140444 4 N pz 131 0.131710 6 C pz
232 0.126474 10 C pz 164 0.123637 7 O pz
92 0.113930 4 N pz 189 0.114159 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.854606D-01
MO Center= -9.2D-02, 1.2D-01, 9.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 -0.179409 11 O s 262 -0.179138 11 O s
66 0.172020 3 C py 260 0.165912 11 O py
229 0.146766 10 C s 313 0.139525 15 H s
62 0.125963 3 C py 165 -0.125089 7 O s
132 0.120381 6 C s 95 -0.118982 4 N py
Vector 23 Occ=2.000000D+00 E=-4.548052D-01
MO Center= 1.9D+00, 4.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.299342 7 O px 165 0.291645 7 O s
161 0.227138 7 O s 158 0.215137 7 O px
133 -0.205659 6 C px 166 0.194992 7 O px
129 -0.140741 6 C px 14 0.137101 1 C s
132 -0.130507 6 C s 43 -0.116893 2 C s
Vector 24 Occ=2.000000D+00 E=-4.414442D-01
MO Center= -1.1D+00, -1.0D+00, 6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -0.243528 11 O s 260 0.233243 11 O py
231 -0.181096 10 C py 258 -0.173795 11 O s
256 0.167134 11 O py 264 0.150480 11 O py
259 0.146345 11 O px 8 0.130653 1 C py
227 -0.122934 10 C py 255 0.104172 11 O px
Vector 25 Occ=2.000000D+00 E=-4.386008D-01
MO Center= -1.4D+00, -5.4D-02, 8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.218336 1 C pz 5 0.155931 1 C pz
303 -0.150628 14 H s 293 0.148248 13 H s
13 0.137470 1 C pz 135 -0.129786 6 C pz
38 0.118188 2 C pz 164 -0.116595 7 O pz
302 -0.106434 14 H s 232 0.104547 10 C pz
Vector 26 Occ=2.000000D+00 E=-4.180444D-01
MO Center= -1.5D+00, 1.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.249259 1 C px 36 -0.239724 2 C px
3 0.171507 1 C px 32 -0.162599 2 C px
40 -0.139898 2 C px 11 0.138257 1 C px
35 0.108932 2 C s 94 -0.102338 4 N px
230 0.093361 10 C px 43 0.092519 2 C s
Vector 27 Occ=2.000000D+00 E=-4.102571D-01
MO Center= -7.3D-01, -6.1D-01, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.212197 11 O pz 232 0.200337 10 C pz
265 0.176599 11 O pz 96 -0.146889 4 N pz
257 0.144615 11 O pz 9 -0.143576 1 C pz
193 0.137830 8 N pz 228 0.134486 10 C pz
236 0.121581 10 C pz 100 -0.118642 4 N pz
Vector 28 Occ=2.000000D+00 E=-4.012207D-01
MO Center= -2.3D+00, 2.0D-01, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245171 1 C py 283 0.218077 12 H s
4 0.176266 1 C py 282 0.154706 12 H s
12 0.151300 1 C py 231 0.131395 10 C py
284 0.122020 12 H s 37 -0.107952 2 C py
293 -0.107074 13 H s 259 -0.106070 11 O px
Vector 29 Occ=2.000000D+00 E=-3.718016D-01
MO Center= 4.5D-01, 6.7D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.209181 4 N pz 164 -0.201464 7 O pz
67 0.194470 3 C pz 100 0.180266 4 N pz
168 -0.169036 7 O pz 71 0.138728 3 C pz
92 0.137574 4 N pz 160 -0.137462 7 O pz
63 0.128992 3 C pz 135 -0.118940 6 C pz
Vector 30 Occ=2.000000D+00 E=-3.092076D-01
MO Center= 1.9D+00, -4.1D-02, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.361533 7 O py 167 0.324276 7 O py
159 0.251143 7 O py 151 0.150341 6 C dxy
259 -0.129723 11 O px 190 0.128977 8 N s
263 -0.115695 11 O px 260 0.104786 11 O py
255 -0.090551 11 O px 264 0.089455 11 O py
Vector 31 Occ=2.000000D+00 E=-3.009595D-01
MO Center= 7.9D-01, -9.2D-01, -6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.304375 8 N pz 197 0.280996 8 N pz
261 -0.239120 11 O pz 164 -0.215759 7 O pz
265 -0.209371 11 O pz 189 0.200958 8 N pz
168 -0.187741 7 O pz 257 -0.163318 11 O pz
160 -0.147567 7 O pz 201 0.075319 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.809071D-01
MO Center= -2.1D-01, -1.4D+00, -3.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.327406 11 O px 263 0.305837 11 O px
255 0.228083 11 O px 163 0.182453 7 O py
167 0.171109 7 O py 260 -0.154451 11 O py
264 -0.143514 11 O py 191 0.127789 8 N px
159 0.126243 7 O py 256 -0.106828 11 O py
Vector 33 Occ=2.000000D+00 E=-2.558865D-01
MO Center= -2.1D-01, 4.7D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.243326 2 C pz 100 -0.228037 4 N pz
96 -0.226871 4 N pz 42 0.208228 2 C pz
71 0.163570 3 C pz 34 0.160390 2 C pz
67 0.160435 3 C pz 164 0.159527 7 O pz
92 -0.150689 4 N pz 168 0.146784 7 O pz
Vector 34 Occ=0.000000D+00 E=-5.693622D-02
MO Center= -5.0D-01, 2.3D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.583483 2 C pz 75 -0.549644 3 C pz
71 -0.408276 3 C pz 236 0.281235 10 C pz
67 -0.264567 3 C pz 42 0.243688 2 C pz
104 0.222991 4 N pz 232 0.208121 10 C pz
17 -0.194058 1 C pz 265 -0.186615 11 O pz
Vector 35 Occ=0.000000D+00 E=-2.469498D-02
MO Center= -7.7D-03, 2.9D+00, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.428406 1 C s 315 -2.392600 15 H s
237 1.647932 10 C s 74 1.518807 3 C py
43 -1.398183 2 C s 120 -1.056519 5 H s
44 0.987894 2 C px 72 0.611941 3 C s
239 0.605119 10 C py 73 -0.549873 3 C px
Vector 36 Occ=0.000000D+00 E=-5.705918D-03
MO Center= 8.9D-01, 2.0D-02, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.626884 2 C pz 139 0.535043 6 C pz
135 0.333582 6 C pz 75 -0.326055 3 C pz
240 -0.319537 10 C pz 236 -0.303557 10 C pz
168 -0.251137 7 O pz 131 0.220145 6 C pz
172 -0.214434 7 O pz 42 0.210600 2 C pz
Vector 37 Occ=0.000000D+00 E=-3.211489D-03
MO Center= -2.5D+00, 1.2D+00, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.719259 1 C s 43 -4.962845 2 C s
237 2.685537 10 C s 285 -1.594800 12 H s
305 -1.222011 14 H s 295 -1.215283 13 H s
120 1.161418 5 H s 72 -1.044624 3 C s
239 0.901611 10 C py 44 0.837035 2 C px
Vector 38 Occ=0.000000D+00 E= 4.484652D-03
MO Center= 5.9D-01, -7.3D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847290 2 C s 217 -1.645177 9 H s
315 1.638540 15 H s 101 1.478637 4 N s
14 -1.356297 1 C s 140 -1.356374 6 C s
44 -1.335203 2 C px 237 -1.107002 10 C s
285 1.098620 12 H s 238 0.849542 10 C px
Vector 39 Occ=0.000000D+00 E= 2.561931D-02
MO Center= -3.1D-01, 3.3D-01, -2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.833251 1 C s 43 -3.710589 2 C s
315 3.260887 15 H s 217 1.984764 9 H s
120 -1.891848 5 H s 72 -1.691960 3 C s
74 -1.614309 3 C py 305 -1.577021 14 H s
295 -1.411305 13 H s 198 1.192825 8 N s
Vector 40 Occ=0.000000D+00 E= 2.831268D-02
MO Center= -1.6D+00, 2.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.976605 13 H s 305 -1.921777 14 H s
75 1.129691 3 C pz 46 -0.985371 2 C pz
240 0.551505 10 C pz 143 0.546067 6 C pz
104 -0.428345 4 N pz 201 -0.334662 8 N pz
43 0.311509 2 C s 17 -0.308481 1 C pz
Vector 41 Occ=0.000000D+00 E= 3.741737D-02
MO Center= -1.2D+00, 7.7D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.068857 1 C s 43 -10.023682 2 C s
237 4.985865 10 C s 44 3.236740 2 C px
315 3.133411 15 H s 285 -3.102686 12 H s
15 2.490487 1 C px 45 2.227352 2 C py
72 -2.054947 3 C s 101 -2.059588 4 N s
Vector 42 Occ=0.000000D+00 E= 4.655134D-02
MO Center= -7.3D-01, 3.6D-01, 7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.371822 1 C s 285 4.082332 12 H s
43 -3.902150 2 C s 237 3.144400 10 C s
315 -2.434988 15 H s 44 2.312796 2 C px
198 -1.853857 8 N s 15 1.776001 1 C px
295 -1.605615 13 H s 305 -1.499596 14 H s
Vector 43 Occ=0.000000D+00 E= 5.321881D-02
MO Center= -1.2D+00, 1.8D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.189186 14 H s 295 3.167136 13 H s
46 1.738086 2 C pz 17 -1.727889 1 C pz
75 -1.306961 3 C pz 240 -0.998931 10 C pz
143 -0.979641 6 C pz 201 0.581066 8 N pz
104 0.401188 4 N pz 71 0.170277 3 C pz
Vector 44 Occ=0.000000D+00 E= 6.811750D-02
MO Center= -4.5D-01, 2.9D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.542455 1 C pz 295 -1.296506 13 H s
75 1.281457 3 C pz 305 1.142158 14 H s
143 -0.959008 6 C pz 240 -0.831394 10 C pz
46 -0.824647 2 C pz 294 -0.360624 13 H s
304 0.341501 14 H s 201 0.332016 8 N pz
Vector 45 Occ=0.000000D+00 E= 7.215473D-02
MO Center= 5.2D-01, 2.9D-01, -2.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -5.771119 15 H s 43 5.328071 2 C s
285 4.142858 12 H s 72 3.145449 3 C s
74 3.121934 3 C py 101 -2.801634 4 N s
141 -2.751430 6 C px 14 -2.347743 1 C s
44 -1.624702 2 C px 198 -1.553517 8 N s
Vector 46 Occ=0.000000D+00 E= 7.380905D-02
MO Center= -6.2D-01, 7.7D-01, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.102305 2 C s 14 -18.244747 1 C s
237 -8.592749 10 C s 44 -8.398032 2 C px
72 6.027951 3 C s 15 -4.906879 1 C px
73 3.171541 3 C px 45 -3.069306 2 C py
101 -3.079662 4 N s 140 2.898304 6 C s
Vector 47 Occ=0.000000D+00 E= 8.233789D-02
MO Center= -1.1D+00, 9.4D-01, 9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.687906 1 C s 43 -15.563885 2 C s
237 8.922089 10 C s 44 7.703754 2 C px
315 -7.626405 15 H s 74 7.165756 3 C py
15 5.496251 1 C px 239 5.221839 10 C py
140 -5.076156 6 C s 45 2.134619 2 C py
Vector 48 Occ=0.000000D+00 E= 9.324221D-02
MO Center= -5.7D-01, 1.8D+00, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 7.936207 6 C s 315 -4.871665 15 H s
74 4.501367 3 C py 73 -3.024679 3 C px
120 -2.790916 5 H s 101 -2.390684 4 N s
72 2.254332 3 C s 238 -1.928258 10 C px
237 1.849744 10 C s 44 1.680105 2 C px
Vector 49 Occ=0.000000D+00 E= 9.830451D-02
MO Center= -7.8D-01, 2.8D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.936366 1 C pz 46 -1.081523 2 C pz
294 -1.021752 13 H s 304 0.991773 14 H s
295 -0.940422 13 H s 305 0.793334 14 H s
236 -0.446862 10 C pz 139 -0.408094 6 C pz
13 0.382578 1 C pz 201 0.381901 8 N pz
Vector 50 Occ=0.000000D+00 E= 1.085204D-01
MO Center= 7.0D-02, -4.2D-01, -2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.847631 8 N s 73 7.001296 3 C px
101 -7.021310 4 N s 43 5.528194 2 C s
14 -5.236463 1 C s 140 -5.232112 6 C s
237 -4.985375 10 C s 120 -4.130452 5 H s
45 4.083770 2 C py 217 3.174580 9 H s
Vector 51 Occ=0.000000D+00 E= 1.127224D-01
MO Center= 7.8D-02, -5.2D-01, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 2.828146 14 H s 295 -2.748072 13 H s
240 2.676809 10 C pz 143 -1.674851 6 C pz
17 1.661927 1 C pz 46 -1.542469 2 C pz
75 0.899399 3 C pz 269 -0.450904 11 O pz
14 -0.361933 1 C s 238 0.306988 10 C px
Vector 52 Occ=0.000000D+00 E= 1.141588D-01
MO Center= -1.9D+00, 2.1D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.084153 1 C s 43 -9.400275 2 C s
238 -6.315075 10 C px 285 -4.025691 12 H s
237 3.909044 10 C s 217 3.751811 9 H s
198 3.673321 8 N s 45 3.522262 2 C py
295 -2.597745 13 H s 305 -2.544849 14 H s
Vector 53 Occ=0.000000D+00 E= 1.198520D-01
MO Center= 2.8D-01, 3.4D-01, 9.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.188383 1 C s 140 -7.484033 6 C s
73 6.147523 3 C px 237 4.645255 10 C s
141 4.302965 6 C px 142 -4.247498 6 C py
74 3.415816 3 C py 72 2.847489 3 C s
315 -2.681936 15 H s 266 -2.170751 11 O s
Vector 54 Occ=0.000000D+00 E= 1.223318D-01
MO Center= -1.1D+00, 5.8D-01, 4.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.583104 1 C pz 295 -4.272442 13 H s
305 4.154393 14 H s 46 -1.453787 2 C pz
43 -1.172421 2 C s 143 1.159621 6 C pz
75 -0.921582 3 C pz 294 -0.842971 13 H s
304 0.833340 14 H s 104 -0.537969 4 N pz
Vector 55 Occ=0.000000D+00 E= 1.266725D-01
MO Center= -3.3D-01, -4.0D-01, 3.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.526964 2 C s 14 -13.813842 1 C s
238 9.520841 10 C px 45 -9.232617 2 C py
44 -7.664046 2 C px 142 5.397933 6 C py
72 4.625059 3 C s 15 -4.337380 1 C px
285 -3.824542 12 H s 237 -3.254365 10 C s
Vector 56 Occ=0.000000D+00 E= 1.334915D-01
MO Center= 1.5D-01, -2.0D-01, -1.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.389958 1 C s 140 -7.635851 6 C s
315 4.415004 15 H s 141 4.349198 6 C px
73 4.319997 3 C px 237 4.111176 10 C s
120 -3.542381 5 H s 238 3.377874 10 C px
16 -3.211766 1 C py 305 -2.989288 14 H s
Vector 57 Occ=0.000000D+00 E= 1.417662D-01
MO Center= 8.7D-02, 8.7D-01, 6.4D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.851947 2 C s 14 -11.083706 1 C s
315 -8.830664 15 H s 72 8.675741 3 C s
74 5.495697 3 C py 103 -5.349177 4 N py
217 -4.146068 9 H s 68 -3.924073 3 C s
142 -3.654632 6 C py 285 3.466479 12 H s
Vector 58 Occ=0.000000D+00 E= 1.442213D-01
MO Center= -9.9D-01, -4.7D-02, 7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.749862 2 C pz 240 -3.564591 10 C pz
75 -3.224111 3 C pz 17 -2.491228 1 C pz
143 0.722502 6 C pz 44 0.644997 2 C px
42 -0.449159 2 C pz 295 0.379875 13 H s
305 -0.354217 14 H s 43 -0.301338 2 C s
Vector 59 Occ=0.000000D+00 E= 1.532906D-01
MO Center= -1.4D+00, 4.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.449387 2 C s 14 11.737394 1 C s
140 7.788651 6 C s 285 -6.693910 12 H s
16 4.802877 1 C py 73 4.632848 3 C px
72 -4.435560 3 C s 315 3.907579 15 H s
101 -3.093282 4 N s 237 2.865976 10 C s
Vector 60 Occ=0.000000D+00 E= 1.616360D-01
MO Center= -9.2D-01, 7.9D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.967321 2 C s 285 -6.977921 12 H s
315 6.570543 15 H s 74 -6.432913 3 C py
14 -5.741679 1 C s 140 -5.483315 6 C s
15 -4.895443 1 C px 142 -4.105134 6 C py
101 3.851207 4 N s 102 3.587685 4 N px
Vector 61 Occ=0.000000D+00 E= 1.728561D-01
MO Center= -6.7D-01, -2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.878965 2 C s 14 -21.241535 1 C s
44 -11.432380 2 C px 237 -10.384086 10 C s
239 -6.743596 10 C py 15 -5.849336 1 C px
140 5.605237 6 C s 72 5.479143 3 C s
142 -5.427003 6 C py 74 -4.108351 3 C py
Vector 62 Occ=0.000000D+00 E= 1.738475D-01
MO Center= -1.5D+00, 1.2D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.355768 14 H s 295 5.047590 13 H s
43 4.513978 2 C s 17 -4.109335 1 C pz
14 -3.759545 1 C s 44 -2.184633 2 C px
104 -2.024185 4 N pz 46 1.973010 2 C pz
237 -1.922361 10 C s 240 -1.866653 10 C pz
Vector 63 Occ=0.000000D+00 E= 1.810305D-01
MO Center= -5.0D-01, -1.3D-01, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.329650 1 C s 43 -11.349601 2 C s
238 8.743171 10 C px 45 7.231843 2 C py
198 -6.972382 8 N s 15 6.290217 1 C px
16 -5.876299 1 C py 237 5.207413 10 C s
285 5.117193 12 H s 142 -3.681319 6 C py
Vector 64 Occ=0.000000D+00 E= 1.963611D-01
MO Center= -5.0D-01, 4.1D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -41.800456 2 C s 14 39.254418 1 C s
44 21.711664 2 C px 237 20.288676 10 C s
15 8.779713 1 C px 45 7.167106 2 C py
238 -6.723638 10 C px 72 -6.562914 3 C s
239 6.439447 10 C py 101 -5.162019 4 N s
Vector 65 Occ=0.000000D+00 E= 1.980013D-01
MO Center= 4.7D-01, 4.5D-01, -2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.454259 4 N s 140 -7.506091 6 C s
198 6.908324 8 N s 14 -5.311205 1 C s
136 -5.157161 6 C s 73 -4.716864 3 C px
74 4.529215 3 C py 315 -4.202408 15 H s
43 4.105588 2 C s 39 3.163663 2 C s
Vector 66 Occ=0.000000D+00 E= 1.999208D-01
MO Center= -1.2D+00, 9.1D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.730193 1 C s 43 -4.729848 2 C s
44 2.537476 2 C px 237 2.480790 10 C s
294 -2.302315 13 H s 304 2.205818 14 H s
75 -2.035164 3 C pz 240 1.789850 10 C pz
104 1.647658 4 N pz 201 -1.572102 8 N pz
Vector 67 Occ=0.000000D+00 E= 2.055795D-01
MO Center= -1.4D+00, 1.9D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 67.306415 1 C s 43 -67.260733 2 C s
237 31.653644 10 C s 44 29.040776 2 C px
15 14.767758 1 C px 72 -14.212719 3 C s
45 13.256296 2 C py 140 -11.540453 6 C s
239 5.287063 10 C py 199 5.140144 8 N px
Vector 68 Occ=0.000000D+00 E= 2.117793D-01
MO Center= -1.5D-02, 2.6D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -15.930474 6 C s 14 14.988978 1 C s
238 11.409938 10 C px 73 9.857582 3 C px
237 7.319605 10 C s 72 6.668933 3 C s
15 6.153389 1 C px 198 -6.081975 8 N s
74 5.923620 3 C py 102 5.648720 4 N px
Vector 69 Occ=0.000000D+00 E= 2.126969D-01
MO Center= 8.7D-01, -1.2D-01, -7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.055331 8 N pz 46 2.620701 2 C pz
104 2.393143 4 N pz 240 -2.375352 10 C pz
14 -2.067826 1 C s 143 -2.054974 6 C pz
75 -1.837643 3 C pz 295 1.572624 13 H s
305 -1.386206 14 H s 140 1.329557 6 C s
Vector 70 Occ=0.000000D+00 E= 2.345097D-01
MO Center= 3.2D-02, 7.7D-01, 8.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.803528 1 C s 43 -20.361129 2 C s
140 -17.190913 6 C s 73 8.504265 3 C px
44 6.746220 2 C px 45 6.746299 2 C py
15 6.609518 1 C px 72 -6.218727 3 C s
198 6.112037 8 N s 315 5.936835 15 H s
Vector 71 Occ=0.000000D+00 E= 2.409815D-01
MO Center= 1.0D-01, 1.0D-01, 7.2D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.059195 4 N s 74 5.872155 3 C py
315 -5.297181 15 H s 14 -4.987274 1 C s
73 -4.865234 3 C px 136 -3.990534 6 C s
45 -3.598380 2 C py 238 -2.397641 10 C px
198 2.171463 8 N s 233 -1.824559 10 C s
Vector 72 Occ=0.000000D+00 E= 2.437992D-01
MO Center= -4.9D-01, -1.3D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.636641 1 C s 43 -21.506424 2 C s
73 8.438373 3 C px 44 7.721437 2 C px
45 7.639841 2 C py 237 7.315067 10 C s
140 -6.551196 6 C s 200 -6.435858 8 N py
15 6.355066 1 C px 238 -5.970034 10 C px
Vector 73 Occ=0.000000D+00 E= 2.610014D-01
MO Center= -8.2D-02, 3.7D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.947172 2 C s 14 -12.522673 1 C s
140 -8.724391 6 C s 238 6.766692 10 C px
198 -5.859378 8 N s 237 -5.674603 10 C s
74 -5.398453 3 C py 44 -4.585370 2 C px
285 4.285257 12 H s 72 3.838399 3 C s
Vector 74 Occ=0.000000D+00 E= 2.631048D-01
MO Center= 1.5D+00, -3.9D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.263026 2 C pz 240 -1.998872 10 C pz
172 1.898070 7 O pz 143 -1.842540 6 C pz
17 -1.540703 1 C pz 295 1.272605 13 H s
269 1.242549 11 O pz 305 -1.224884 14 H s
201 1.058549 8 N pz 168 -0.497811 7 O pz
Vector 75 Occ=0.000000D+00 E= 2.714811D-01
MO Center= 6.8D-01, -2.3D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.689266 2 C s 14 -15.170462 1 C s
44 -12.210510 2 C px 198 9.799499 8 N s
237 -9.466888 10 C s 238 6.945926 10 C px
45 -6.454306 2 C py 101 -6.301690 4 N s
140 -5.597214 6 C s 73 5.089587 3 C px
Vector 76 Occ=0.000000D+00 E= 2.865706D-01
MO Center= 8.6D-01, 7.0D-01, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.239291 4 N s 198 -10.030815 8 N s
238 6.918215 10 C px 74 -6.193441 3 C py
72 -6.067938 3 C s 73 -5.363651 3 C px
315 5.208590 15 H s 43 -4.446120 2 C s
102 -3.623056 4 N px 103 3.640689 4 N py
Vector 77 Occ=0.000000D+00 E= 2.982315D-01
MO Center= 5.0D-01, 8.5D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.985664 8 N s 74 -13.317766 3 C py
315 11.141102 15 H s 14 -9.605353 1 C s
103 8.756384 4 N py 237 -7.845769 10 C s
238 -6.010139 10 C px 45 4.825075 2 C py
119 -4.520718 5 H s 142 4.343241 6 C py
Vector 78 Occ=0.000000D+00 E= 3.031819D-01
MO Center= -4.6D-01, -8.1D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.268951 1 C s 238 8.961533 10 C px
198 -6.709899 8 N s 74 5.822667 3 C py
216 5.340783 9 H s 200 4.856778 8 N py
237 4.700821 10 C s 15 4.635274 1 C px
239 4.503166 10 C py 199 -4.428260 8 N px
Vector 79 Occ=0.000000D+00 E= 3.043444D-01
MO Center= -2.1D-01, -1.3D+00, 5.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.009581 3 C px 140 -9.935362 6 C s
14 9.563532 1 C s 101 -8.422453 4 N s
45 7.974951 2 C py 233 -6.067064 10 C s
239 -6.058216 10 C py 136 -5.754915 6 C s
200 5.533717 8 N py 141 5.335336 6 C px
Vector 80 Occ=0.000000D+00 E= 3.179006D-01
MO Center= 1.3D-01, -9.7D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 5.271464 2 C px 240 -4.407079 10 C pz
43 -3.997826 2 C s 101 -3.846128 4 N s
140 -3.327790 6 C s 14 3.013399 1 C s
10 -2.839983 1 C s 46 2.848588 2 C pz
103 -2.497737 4 N py 15 2.299302 1 C px
Vector 81 Occ=0.000000D+00 E= 3.185849D-01
MO Center= -2.3D-01, 2.9D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 10.386895 2 C px 43 -8.718553 2 C s
101 -7.017466 4 N s 140 -5.940563 6 C s
14 5.785385 1 C s 10 -5.430890 1 C s
103 -5.135160 4 N py 119 4.747182 5 H s
15 4.377036 1 C px 237 3.926025 10 C s
Vector 82 Occ=0.000000D+00 E= 3.284209D-01
MO Center= 1.4D-01, 1.4D-01, 8.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.329135 1 C s 43 -16.738963 2 C s
237 9.302577 10 C s 142 7.855318 6 C py
199 6.496416 8 N px 72 -5.531928 3 C s
102 -5.239599 4 N px 39 -4.345291 2 C s
10 3.873430 1 C s 103 -3.842946 4 N py
Vector 83 Occ=0.000000D+00 E= 3.412370D-01
MO Center= 1.2D+00, -8.9D-02, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.532332 1 C s 140 -25.912279 6 C s
43 -22.484492 2 C s 44 19.545880 2 C px
237 18.444124 10 C s 141 11.133713 6 C px
15 6.633559 1 C px 45 5.565044 2 C py
39 -4.452243 2 C s 238 4.242960 10 C px
Vector 84 Occ=0.000000D+00 E= 3.575355D-01
MO Center= 3.3D-01, -9.8D-02, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.899768 2 C s 14 -15.153685 1 C s
238 12.174310 10 C px 72 7.973359 3 C s
140 -6.660136 6 C s 102 5.812935 4 N px
44 -5.741187 2 C px 200 5.434544 8 N py
169 -5.332429 7 O s 74 5.212711 3 C py
Vector 85 Occ=0.000000D+00 E= 3.645439D-01
MO Center= -5.0D-01, -4.6D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -7.912887 11 O s 74 7.745644 3 C py
200 -7.140921 8 N py 14 6.789041 1 C s
198 5.646448 8 N s 103 -5.537301 4 N py
45 -5.485257 2 C py 216 -5.362352 9 H s
237 5.000757 10 C s 142 4.920257 6 C py
Vector 86 Occ=0.000000D+00 E= 3.702075D-01
MO Center= 1.5D-01, -3.0D-01, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.402232 2 C s 14 -14.913810 1 C s
103 -9.737161 4 N py 44 -9.380435 2 C px
200 -8.322034 8 N py 237 -7.871671 10 C s
45 -6.548511 2 C py 238 6.207873 10 C px
72 5.747854 3 C s 198 -5.352473 8 N s
Vector 87 Occ=0.000000D+00 E= 3.959277D-01
MO Center= 2.5D-01, -2.4D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.176589 2 C s 74 -6.938482 3 C py
169 -5.992908 7 O s 73 5.658935 3 C px
315 5.549749 15 H s 44 -5.370469 2 C px
239 -5.055156 10 C py 266 -4.626362 11 O s
198 3.864669 8 N s 39 -3.711135 2 C s
Vector 88 Occ=0.000000D+00 E= 4.206965D-01
MO Center= 3.0D-01, -4.3D-01, -8.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -38.554906 2 C s 14 37.119615 1 C s
44 17.641353 2 C px 237 16.720590 10 C s
169 10.661993 7 O s 72 -9.664666 3 C s
15 8.122543 1 C px 140 -7.869147 6 C s
45 6.723479 2 C py 266 -5.930177 11 O s
Vector 89 Occ=0.000000D+00 E= 4.237386D-01
MO Center= -2.0D+00, 5.1D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.185315 1 C pz 43 -2.717250 2 C s
14 2.300796 1 C s 305 2.085180 14 H s
295 -2.004131 13 H s 304 1.912709 14 H s
294 -1.874943 13 H s 46 -1.282770 2 C pz
44 1.140672 2 C px 237 1.048908 10 C s
Vector 90 Occ=0.000000D+00 E= 4.478512D-01
MO Center= -7.2D-01, 4.4D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.127726 2 C s 14 -9.500278 1 C s
233 8.840845 10 C s 68 -8.742985 3 C s
72 6.631586 3 C s 101 6.453260 4 N s
198 -5.587835 8 N s 39 5.369266 2 C s
44 -5.276997 2 C px 103 -4.836142 4 N py
Vector 91 Occ=0.000000D+00 E= 4.539564D-01
MO Center= -1.1D+00, -2.0D-01, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.320509 1 C s 43 -47.259826 2 C s
237 23.374574 10 C s 44 20.380486 2 C px
140 -11.925615 6 C s 15 11.348428 1 C px
45 10.832561 2 C py 39 9.418376 2 C s
72 -7.864725 3 C s 68 -7.191598 3 C s
Vector 92 Occ=0.000000D+00 E= 4.618775D-01
MO Center= 6.3D-01, 2.3D-01, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.379571 3 C s 199 7.658509 8 N px
233 7.237521 10 C s 10 -5.532086 1 C s
102 4.420587 4 N px 73 4.243899 3 C px
119 -3.951372 5 H s 266 3.928628 11 O s
40 -3.750522 2 C px 216 -3.562006 9 H s
Vector 93 Occ=0.000000D+00 E= 4.710484D-01
MO Center= -1.1D+00, 4.3D-01, 6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.945677 1 C pz 295 -1.438615 13 H s
305 1.330576 14 H s 43 1.031389 2 C s
294 -0.956807 13 H s 304 0.933143 14 H s
14 -0.900266 1 C s 75 -0.795994 3 C pz
13 -0.683578 1 C pz 293 0.594477 13 H s
Vector 94 Occ=0.000000D+00 E= 4.877847D-01
MO Center= -2.0D+00, 8.9D-03, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.948458 1 C s 43 -12.312281 2 C s
136 -6.785392 6 C s 238 -6.781556 10 C px
266 -5.785637 11 O s 237 5.220561 10 C s
233 4.936798 10 C s 16 4.652261 1 C py
44 4.456491 2 C px 285 -4.375967 12 H s
Vector 95 Occ=0.000000D+00 E= 5.080083D-01
MO Center= -6.5D-01, 2.6D-01, 7.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.824190 2 C s 39 6.262536 2 C s
102 3.929846 4 N px 140 -3.931281 6 C s
238 3.897062 10 C px 73 3.755193 3 C px
69 3.579225 3 C px 44 -3.238038 2 C px
101 -3.210419 4 N s 41 2.998375 2 C py
Vector 96 Occ=0.000000D+00 E= 5.182651D-01
MO Center= -1.8D+00, 7.8D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.332627 2 C pz 17 -2.375146 1 C pz
13 2.310220 1 C pz 305 -2.096951 14 H s
295 2.079447 13 H s 240 -1.664852 10 C pz
304 1.579203 14 H s 294 -1.404584 13 H s
75 -0.875694 3 C pz 42 -0.862579 2 C pz
Vector 97 Occ=0.000000D+00 E= 5.237872D-01
MO Center= -9.5D-01, 1.2D+00, 4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.770511 3 C pz 304 1.424531 14 H s
294 -1.326785 13 H s 75 -1.131994 3 C pz
13 0.866010 1 C pz 43 0.842957 2 C s
14 -0.758781 1 C s 67 -0.740660 3 C pz
143 0.741329 6 C pz 17 0.605715 1 C pz
Vector 98 Occ=0.000000D+00 E= 5.301179D-01
MO Center= -4.7D-01, 1.2D-01, 1.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.054638 2 C s 14 -18.609126 1 C s
44 -11.696687 2 C px 136 -10.028008 6 C s
237 -9.013660 10 C s 45 -6.760632 2 C py
200 6.561393 8 N py 140 -6.514309 6 C s
101 6.479254 4 N s 198 6.448663 8 N s
Vector 99 Occ=0.000000D+00 E= 5.362048D-01
MO Center= -5.4D-01, 8.8D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.422058 10 C s 73 -9.082880 3 C px
101 8.552454 4 N s 140 7.863008 6 C s
68 -7.470354 3 C s 198 -7.317361 8 N s
136 6.217679 6 C s 314 -4.915922 15 H s
45 -4.720374 2 C py 103 4.655388 4 N py
Vector 100 Occ=0.000000D+00 E= 5.573932D-01
MO Center= -2.2D+00, 7.9D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.444061 2 C s 10 -19.181056 1 C s
14 -19.036840 1 C s 237 -10.098628 10 C s
44 -8.177453 2 C px 101 -6.130818 4 N s
72 6.066588 3 C s 6 5.979531 1 C s
68 5.057764 3 C s 239 -4.847270 10 C py
Vector 101 Occ=0.000000D+00 E= 5.659822D-01
MO Center= -2.2D-01, -1.2D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.021007 2 C s 14 -11.680243 1 C s
101 -10.016424 4 N s 44 -9.432405 2 C px
198 -8.676678 8 N s 238 7.804814 10 C px
68 6.334142 3 C s 72 6.268302 3 C s
233 5.865225 10 C s 200 5.595264 8 N py
Vector 102 Occ=0.000000D+00 E= 5.734609D-01
MO Center= -7.8D-01, -3.8D-01, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.084448 1 C pz 295 2.032274 13 H s
305 -1.937292 14 H s 304 1.441669 14 H s
236 1.370174 10 C pz 294 -1.220810 13 H s
46 -1.134505 2 C pz 139 -1.070585 6 C pz
17 -0.795882 1 C pz 28 -0.738994 1 C dyz
Vector 103 Occ=0.000000D+00 E= 5.839182D-01
MO Center= -4.8D-01, -6.4D-02, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.456292 1 C pz 46 -1.617410 2 C pz
139 1.578361 6 C pz 304 1.466773 14 H s
294 -1.452379 13 H s 305 -1.308263 14 H s
295 1.270035 13 H s 75 0.936652 3 C pz
240 0.932330 10 C pz 303 0.872815 14 H s
Vector 104 Occ=0.000000D+00 E= 5.916943D-01
MO Center= -1.3D+00, -1.3D-01, 9.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.223009 10 C s 198 -8.021343 8 N s
39 -6.936027 2 C s 12 3.346492 1 C py
136 3.251851 6 C s 238 2.940950 10 C px
229 -2.839652 10 C s 194 -2.659065 8 N s
140 2.257742 6 C s 284 -2.120427 12 H s
Vector 105 Occ=0.000000D+00 E= 6.002240D-01
MO Center= -7.8D-01, 1.7D+00, 7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.081997 3 C s 74 10.628377 3 C py
101 -8.375745 4 N s 14 7.704481 1 C s
237 7.741775 10 C s 140 7.239101 6 C s
43 -7.194690 2 C s 314 -6.902696 15 H s
315 -6.395051 15 H s 136 5.473543 6 C s
Vector 106 Occ=0.000000D+00 E= 6.114220D-01
MO Center= 1.9D-01, 2.1D-01, 1.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 1.492863 10 C pz 139 1.211149 6 C pz
42 -0.789894 2 C pz 43 -0.784070 2 C s
14 0.751776 1 C s 154 0.657684 6 C dyz
104 -0.637070 4 N pz 136 0.575007 6 C s
201 -0.548297 8 N pz 84 -0.515720 3 C dxz
Vector 107 Occ=0.000000D+00 E= 6.141351D-01
MO Center= -4.9D-01, 1.1D-01, 3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.770707 6 C s 14 15.494645 1 C s
43 -15.489454 2 C s 39 -9.669577 2 C s
198 -8.197540 8 N s 237 7.884117 10 C s
10 7.227090 1 C s 45 6.296916 2 C py
101 -5.773225 4 N s 44 5.337530 2 C px
Vector 108 Occ=0.000000D+00 E= 6.236998D-01
MO Center= -8.1D-01, 3.3D-01, 4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 2.056454 2 C pz 42 -1.861603 2 C pz
236 1.196540 10 C pz 17 -0.916432 1 C pz
240 -0.810227 10 C pz 13 0.796848 1 C pz
75 -0.792171 3 C pz 249 -0.603501 10 C dxz
154 -0.583911 6 C dyz 38 0.531661 2 C pz
Vector 109 Occ=0.000000D+00 E= 6.323528D-01
MO Center= 8.4D-01, 4.8D-01, -3.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.611139 2 C s 14 -13.949020 1 C s
199 -8.463144 8 N px 136 -8.396117 6 C s
102 7.732302 4 N px 237 -7.365203 10 C s
142 -7.239105 6 C py 44 -7.151086 2 C px
72 6.940224 3 C s 198 -5.871610 8 N s
Vector 110 Occ=0.000000D+00 E= 6.414415D-01
MO Center= 7.4D-01, 2.6D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.437829 6 C s 39 9.946185 2 C s
10 -9.841251 1 C s 14 -8.265320 1 C s
140 7.700359 6 C s 169 -5.750831 7 O s
132 -5.618106 6 C s 238 -4.103970 10 C px
200 -3.549164 8 N py 304 3.403444 14 H s
Vector 111 Occ=0.000000D+00 E= 6.568511D-01
MO Center= 1.6D-01, 1.2D-01, -9.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 17.213664 10 C s 43 12.681229 2 C s
68 8.998982 3 C s 101 -7.961138 4 N s
238 7.037040 10 C px 72 4.995860 3 C s
198 -4.511485 8 N s 229 -4.410138 10 C s
44 -4.383538 2 C px 199 4.150725 8 N px
Vector 112 Occ=0.000000D+00 E= 6.692778D-01
MO Center= -6.0D-01, -2.7D-01, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.424629 2 C s 10 9.341550 1 C s
266 -6.384183 11 O s 233 5.860541 10 C s
74 5.818172 3 C py 40 4.735580 2 C px
45 -4.011115 2 C py 68 3.947488 3 C s
234 -3.768539 10 C px 314 -3.638471 15 H s
Vector 113 Occ=0.000000D+00 E= 6.843066D-01
MO Center= -5.2D-01, -1.2D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -11.546314 10 C s 39 11.044963 2 C s
14 -7.027695 1 C s 200 6.683716 8 N py
44 6.595677 2 C px 103 6.255504 4 N py
119 -5.710374 5 H s 140 -5.102083 6 C s
40 4.889741 2 C px 216 4.881165 9 H s
Vector 114 Occ=0.000000D+00 E= 6.913022D-01
MO Center= 4.2D-01, 9.1D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.541942 2 C pz 13 -1.324131 1 C pz
104 -1.058774 4 N pz 75 0.908827 3 C pz
304 -0.880156 14 H s 39 -0.861075 2 C s
233 0.853766 10 C s 126 0.754557 5 H pz
46 -0.715499 2 C pz 103 -0.550139 4 N py
Vector 115 Occ=0.000000D+00 E= 6.962730D-01
MO Center= -4.1D-01, 2.8D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.391387 8 N py 216 7.861286 9 H s
68 7.332003 3 C s 238 6.718434 10 C px
103 6.619143 4 N py 119 -6.199746 5 H s
10 -5.667250 1 C s 101 5.596103 4 N s
44 -5.557168 2 C px 198 -5.195776 8 N s
Vector 116 Occ=0.000000D+00 E= 7.109202D-01
MO Center= 3.1D-01, -6.0D-01, -6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -1.958152 8 N s 46 1.832639 2 C pz
201 1.715645 8 N pz 240 -1.549886 10 C pz
68 1.107196 3 C s 39 -1.082396 2 C s
139 -1.035834 6 C pz 140 1.039225 6 C s
17 -0.965745 1 C pz 13 0.949343 1 C pz
Vector 117 Occ=0.000000D+00 E= 7.122075D-01
MO Center= 3.4D-01, -1.2D-01, -1.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.636260 8 N s 39 7.788072 2 C s
140 -6.414320 6 C s 68 -5.526888 3 C s
41 5.360650 2 C py 101 -5.383930 4 N s
97 -4.689136 4 N s 70 4.621306 3 C py
10 -3.942180 1 C s 138 3.797069 6 C py
Vector 118 Occ=0.000000D+00 E= 7.351178D-01
MO Center= 7.6D-01, 2.7D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.725965 1 C s 43 -18.346440 2 C s
140 -13.650843 6 C s 237 12.868300 10 C s
44 11.246855 2 C px 198 -6.660300 8 N s
101 6.364323 4 N s 233 6.345864 10 C s
15 5.369511 1 C px 68 5.358702 3 C s
Vector 119 Occ=0.000000D+00 E= 7.512090D-01
MO Center= 8.6D-02, -6.5D-02, -7.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.079260 2 C s 68 -12.741257 3 C s
43 12.262682 2 C s 198 -7.505400 8 N s
40 7.397218 2 C px 103 -7.382804 4 N py
97 6.870911 4 N s 235 -6.712867 10 C py
72 5.878806 3 C s 74 5.755652 3 C py
Vector 120 Occ=0.000000D+00 E= 7.710297D-01
MO Center= 3.9D-01, 8.7D-03, -2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.224928 2 C pz 201 1.144479 8 N pz
240 -1.077107 10 C pz 17 -1.067558 1 C pz
154 0.971475 6 C dyz 236 -0.802548 10 C pz
295 0.788922 13 H s 305 -0.791055 14 H s
251 0.671654 10 C dyz 71 -0.655470 3 C pz
Vector 121 Occ=0.000000D+00 E= 7.778120D-01
MO Center= 3.4D-01, 1.2D+00, -1.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.096231 4 N pz 100 -1.155801 4 N pz
42 1.102322 2 C pz 75 -1.062993 3 C pz
71 -1.026955 3 C pz 143 -0.898492 6 C pz
236 -0.756941 10 C pz 13 -0.740523 1 C pz
201 0.730817 8 N pz 96 0.679807 4 N pz
Vector 122 Occ=0.000000D+00 E= 7.918471D-01
MO Center= 4.6D-01, 6.4D-01, -2.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.425350 8 N s 101 14.271298 4 N s
68 -9.875030 3 C s 103 -8.780392 4 N py
97 -8.132774 4 N s 233 5.929956 10 C s
45 -5.848773 2 C py 199 5.408652 8 N px
119 5.354876 5 H s 70 5.233468 3 C py
Vector 123 Occ=0.000000D+00 E= 8.106745D-01
MO Center= 1.4D-01, -3.3D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.058898 1 C s 43 -4.349013 2 C s
10 -2.619260 1 C s 39 2.436544 2 C s
44 2.236373 2 C px 101 -2.157910 4 N s
237 2.126215 10 C s 97 1.715933 4 N s
233 -1.651825 10 C s 40 -1.512972 2 C px
Vector 124 Occ=0.000000D+00 E= 8.120800D-01
MO Center= -2.1D-01, 4.7D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.167028 1 C s 43 -16.115702 2 C s
39 9.654681 2 C s 10 -9.517001 1 C s
44 8.299349 2 C px 237 8.160785 10 C s
101 -7.707084 4 N s 97 6.222097 4 N s
233 -6.025754 10 C s 136 -5.547867 6 C s
Vector 125 Occ=0.000000D+00 E= 8.337085D-01
MO Center= -1.6D+00, 2.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.779788 2 C pz 249 0.745066 10 C dxz
84 0.739728 3 C dxz 233 -0.727274 10 C s
86 0.613318 3 C dyz 152 0.565477 6 C dxz
310 -0.521367 14 H py 101 -0.504406 4 N s
300 0.501261 13 H py 291 -0.496676 12 H pz
Vector 126 Occ=0.000000D+00 E= 8.407197D-01
MO Center= -2.3D-01, 1.2D-01, 1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.340805 2 C s 233 -10.790290 10 C s
140 -6.279693 6 C s 14 6.241271 1 C s
10 -4.890471 1 C s 97 4.635326 4 N s
73 4.286716 3 C px 41 -3.866384 2 C py
169 -3.824345 7 O s 200 3.813414 8 N py
Vector 127 Occ=0.000000D+00 E= 8.584640D-01
MO Center= -2.8D-01, 6.0D-01, 2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.874222 1 C s 69 -6.946388 3 C px
39 -6.540901 2 C s 138 5.986193 6 C py
234 5.543865 10 C px 198 5.483004 8 N s
41 -5.012783 2 C py 98 -4.539098 4 N px
40 4.180133 2 C px 43 4.073680 2 C s
Vector 128 Occ=0.000000D+00 E= 8.931568D-01
MO Center= -6.9D-01, 2.5D-01, 2.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.915336 6 C dxz 100 0.881080 4 N pz
194 -0.753991 8 N s 10 0.647491 1 C s
249 -0.645016 10 C dxz 104 -0.636390 4 N pz
84 -0.611736 3 C dxz 291 -0.533749 12 H pz
14 -0.512053 1 C s 143 0.392019 6 C pz
Vector 129 Occ=0.000000D+00 E= 9.024364D-01
MO Center= 1.1D-01, -1.1D-01, 4.8D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.872765 8 N s 10 8.532797 1 C s
97 7.837107 4 N s 266 6.019858 11 O s
262 5.604673 11 O s 235 5.555382 10 C py
233 -4.974062 10 C s 39 -4.568844 2 C s
138 -4.440695 6 C py 234 4.220261 10 C px
Vector 130 Occ=0.000000D+00 E= 9.175000D-01
MO Center= -4.0D-01, -9.4D-02, 2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.307222 8 N s 14 5.956710 1 C s
138 4.501724 6 C py 43 -4.200856 2 C s
237 4.030126 10 C s 97 -3.669458 4 N s
233 -3.631237 10 C s 40 3.506611 2 C px
234 -3.456587 10 C px 199 3.102958 8 N px
Vector 131 Occ=0.000000D+00 E= 9.470931D-01
MO Center= 8.7D-02, -2.7D-01, -8.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.262886 1 C s 43 -12.964405 2 C s
194 12.339121 8 N s 39 -9.785723 2 C s
234 -8.785445 10 C px 136 -7.671079 6 C s
137 7.513304 6 C px 140 -6.909472 6 C s
44 6.874264 2 C px 10 6.682835 1 C s
Vector 132 Occ=0.000000D+00 E= 9.674158D-01
MO Center= -1.2D+00, 5.2D-01, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.929673 2 C pz 71 -1.517575 3 C pz
86 1.303899 3 C dyz 100 1.096635 4 N pz
236 -0.822823 10 C pz 13 -0.810204 1 C pz
197 0.580200 8 N pz 303 -0.573101 14 H s
293 0.569371 13 H s 17 0.537506 1 C pz
Vector 133 Occ=0.000000D+00 E= 9.926401D-01
MO Center= -8.5D-02, 2.4D-01, 1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.002382 8 N pz 71 1.316720 3 C pz
154 1.308689 6 C dyz 100 -1.100110 4 N pz
13 0.931195 1 C pz 28 -0.899677 1 C dyz
249 -0.897388 10 C dxz 321 -0.798676 15 H pz
68 0.755191 3 C s 303 0.744794 14 H s
Vector 134 Occ=0.000000D+00 E= 9.990478D-01
MO Center= -5.9D-01, 7.0D-01, 4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.914813 3 C s 97 -10.877434 4 N s
40 -9.387599 2 C px 39 -6.602568 2 C s
234 5.669607 10 C px 41 -5.227493 2 C py
43 5.033214 2 C s 70 -4.947493 3 C py
14 -4.173842 1 C s 169 -4.035404 7 O s
Vector 135 Occ=0.000000D+00 E= 1.019214D+00
MO Center= -6.4D-01, 4.0D-01, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.320972 10 C s 10 -8.187118 1 C s
97 -6.868722 4 N s 40 -6.686058 2 C px
136 6.568697 6 C s 69 6.341328 3 C px
41 6.223481 2 C py 68 5.713685 3 C s
235 4.307273 10 C py 102 3.339300 4 N px
Vector 136 Occ=0.000000D+00 E= 1.047016D+00
MO Center= -7.5D-01, 8.4D-02, 7.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.571574 2 C px 10 3.364965 1 C s
233 -2.969760 10 C s 194 2.353486 8 N s
68 -2.270297 3 C s 235 -1.941992 10 C py
39 1.624097 2 C s 251 1.603712 10 C dyz
42 -1.515603 2 C pz 70 1.492521 3 C py
Vector 137 Occ=0.000000D+00 E= 1.048699D+00
MO Center= -1.1D+00, -1.1D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.571219 2 C px 10 8.937182 1 C s
233 -7.739486 10 C s 194 6.288920 8 N s
68 -5.747139 3 C s 235 -4.833098 10 C py
39 4.041454 2 C s 70 4.050379 3 C py
43 -3.586455 2 C s 169 3.431505 7 O s
Vector 138 Occ=0.000000D+00 E= 1.066578D+00
MO Center= 2.7D-01, -2.2D-01, -1.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.772479 1 C pz 100 -1.449427 4 N pz
42 -1.199584 2 C pz 197 -1.103951 8 N pz
168 1.015788 7 O pz 265 0.972511 11 O pz
71 0.858460 3 C pz 172 -0.844458 7 O pz
139 0.837912 6 C pz 152 -0.824954 6 C dxz
Vector 139 Occ=0.000000D+00 E= 1.094600D+00
MO Center= 4.0D-01, 3.7D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.537551 3 C s 40 -6.468984 2 C px
266 6.031443 11 O s 10 -5.768104 1 C s
70 -5.650000 3 C py 39 -5.488139 2 C s
169 -5.222367 7 O s 238 5.084882 10 C px
140 -4.863544 6 C s 235 4.848410 10 C py
Vector 140 Occ=0.000000D+00 E= 1.105587D+00
MO Center= 3.6D-01, -6.1D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.288030 6 C s 39 -5.961990 2 C s
235 4.212562 10 C py 266 3.425094 11 O s
169 -3.009550 7 O s 141 2.630478 6 C px
196 -2.370221 8 N py 140 -2.337440 6 C s
239 2.225140 10 C py 41 2.174863 2 C py
Vector 141 Occ=0.000000D+00 E= 1.109941D+00
MO Center= -8.7D-01, 1.5D-01, 3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.290964 1 C pz 293 -1.510212 13 H s
303 1.493649 14 H s 100 1.403377 4 N pz
28 -1.329577 1 C dyz 17 -1.068693 1 C pz
265 0.902328 11 O pz 240 0.870651 10 C pz
152 0.843533 6 C dxz 86 -0.804107 3 C dyz
Vector 142 Occ=0.000000D+00 E= 1.116920D+00
MO Center= 6.3D-01, 2.5D-01, -4.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.530412 10 C s 39 -8.091310 2 C s
235 4.392898 10 C py 40 -4.232422 2 C px
41 4.003866 2 C py 43 -3.739711 2 C s
262 -3.308242 11 O s 10 -3.237935 1 C s
165 2.820059 7 O s 198 -2.652598 8 N s
Vector 143 Occ=0.000000D+00 E= 1.123537D+00
MO Center= -2.1D-02, 6.3D-01, 8.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.167183 1 C pz 168 -1.098092 7 O pz
84 1.058261 3 C dxz 100 -1.034935 4 N pz
26 1.013876 1 C dxz 86 -0.929926 3 C dyz
42 -0.846763 2 C pz 46 0.788623 2 C pz
304 0.778822 14 H s 294 -0.747711 13 H s
Vector 144 Occ=0.000000D+00 E= 1.135477D+00
MO Center= -5.0D-02, -2.1D-01, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.494634 3 C s 43 6.412601 2 C s
41 -5.850183 2 C py 233 -5.731443 10 C s
39 -5.240242 2 C s 235 -5.206896 10 C py
70 -4.768545 3 C py 136 4.432213 6 C s
14 -4.117678 1 C s 99 4.018764 4 N py
Vector 145 Occ=0.000000D+00 E= 1.140549D+00
MO Center= -1.9D-01, -1.0D+00, 4.9D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 13.341457 10 C s 136 9.205916 6 C s
194 -8.384859 8 N s 97 -8.102023 4 N s
266 -5.193388 11 O s 39 -4.898590 2 C s
137 -4.518592 6 C px 196 -3.649501 8 N py
43 3.532740 2 C s 41 3.471882 2 C py
Vector 146 Occ=0.000000D+00 E= 1.172378D+00
MO Center= 1.1D+00, 7.7D-02, -6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.433655 7 O pz 240 -1.336183 10 C pz
197 1.303072 8 N pz 139 -1.197404 6 C pz
46 1.164200 2 C pz 13 0.988471 1 C pz
172 -0.977517 7 O pz 100 0.957093 4 N pz
143 0.924045 6 C pz 249 -0.782203 10 C dxz
Vector 147 Occ=0.000000D+00 E= 1.180150D+00
MO Center= 1.1D+00, 4.1D-02, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.209348 2 C s 43 5.445176 2 C s
41 5.088571 2 C py 233 -4.408266 10 C s
194 4.336529 8 N s 69 4.226385 3 C px
73 3.662953 3 C px 169 -3.615845 7 O s
142 -3.454696 6 C py 102 3.345635 4 N px
Vector 148 Occ=0.000000D+00 E= 1.189936D+00
MO Center= -6.4D-01, 3.0D-01, 8.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.056665 1 C s 43 -19.387135 2 C s
136 -9.678696 6 C s 237 8.870112 10 C s
39 8.745914 2 C s 44 8.121153 2 C px
10 7.724446 1 C s 97 7.535875 4 N s
165 6.965357 7 O s 233 -6.709309 10 C s
Vector 149 Occ=0.000000D+00 E= 1.190482D+00
MO Center= -1.0D+00, -1.1D+00, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.161571 1 C s 43 -4.130000 2 C s
13 2.481783 1 C pz 237 1.915405 10 C s
44 1.812102 2 C px 136 -1.807284 6 C s
97 1.674608 4 N s 42 -1.627662 2 C pz
39 1.576801 2 C s 233 -1.560001 10 C s
Vector 150 Occ=0.000000D+00 E= 1.216374D+00
MO Center= -1.8D-01, 3.2D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.443776 2 C s 14 20.831884 1 C s
136 11.225305 6 C s 237 10.423139 10 C s
44 9.466876 2 C px 97 -8.304759 4 N s
194 -7.228202 8 N s 233 6.863131 10 C s
10 5.860624 1 C s 41 5.342462 2 C py
Vector 151 Occ=0.000000D+00 E= 1.230021D+00
MO Center= -1.1D+00, -3.5D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.583436 2 C s 233 14.326537 10 C s
14 -12.564254 1 C s 10 -9.094772 1 C s
44 -7.120116 2 C px 235 6.966620 10 C py
41 6.925399 2 C py 237 -6.616106 10 C s
40 -5.460775 2 C px 238 5.043770 10 C px
Vector 152 Occ=0.000000D+00 E= 1.234149D+00
MO Center= -9.4D-01, 1.5D-01, 1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.994779 2 C s 39 3.542621 2 C s
14 -3.266117 1 C s 233 -2.683047 10 C s
136 -2.146558 6 C s 44 -1.781678 2 C px
237 -1.697718 10 C s 57 1.617471 2 C dyz
10 -1.482542 1 C s 68 -1.486154 3 C s
Vector 153 Occ=0.000000D+00 E= 1.239104D+00
MO Center= -4.0D-01, 7.6D-02, 7.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.008037 2 C s 39 19.449757 2 C s
14 -17.155211 1 C s 233 -15.732989 10 C s
136 -13.028203 6 C s 97 9.523977 4 N s
44 -8.891231 2 C px 237 -8.863681 10 C s
68 -6.910898 3 C s 70 6.640213 3 C py
Vector 154 Occ=0.000000D+00 E= 1.256065D+00
MO Center= -7.0D-01, 2.0D-01, 4.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -10.132417 10 C s 39 9.810441 2 C s
43 -7.160368 2 C s 68 -6.014167 3 C s
14 5.937868 1 C s 41 -5.220853 2 C py
235 -4.474669 10 C py 44 3.966430 2 C px
64 3.457109 3 C s 97 -3.337076 4 N s
Vector 155 Occ=0.000000D+00 E= 1.276070D+00
MO Center= -6.6D-01, 7.1D-01, 6.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.528805 3 C s 39 -12.502560 2 C s
70 -10.640775 3 C py 194 -10.407600 8 N s
40 -9.922736 2 C px 41 -9.594827 2 C py
101 -9.171202 4 N s 97 -9.047062 4 N s
234 6.381904 10 C px 98 6.160039 4 N px
Vector 156 Occ=0.000000D+00 E= 1.281471D+00
MO Center= -6.4D-01, -1.3D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.000366 2 C s 43 6.643339 2 C s
136 -6.571113 6 C s 262 -6.230727 11 O s
233 6.049732 10 C s 97 -5.969558 4 N s
69 5.909059 3 C px 98 5.847677 4 N px
140 -5.747290 6 C s 238 5.674529 10 C px
Vector 157 Occ=0.000000D+00 E= 1.303061D+00
MO Center= -1.0D+00, -5.0D-02, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.168870 1 C pz 55 1.619544 2 C dxz
57 -1.307478 2 C dyz 304 1.150170 14 H s
294 -1.062662 13 H s 210 0.815259 8 N dxz
251 -0.817686 10 C dyz 86 0.735025 3 C dyz
28 0.713154 1 C dyz 291 -0.709741 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.313684D+00
MO Center= -7.2D-01, -2.2D-01, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.878242 2 C s 136 -10.317555 6 C s
233 9.421898 10 C s 194 7.332637 8 N s
68 -5.541645 3 C s 196 5.093920 8 N py
235 -4.926318 10 C py 262 -4.502120 11 O s
43 4.062052 2 C s 70 3.787454 3 C py
Vector 159 Occ=0.000000D+00 E= 1.340940D+00
MO Center= -5.7D-01, 3.9D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.535216 10 C s 43 10.968988 2 C s
68 -8.363830 3 C s 41 7.347980 2 C py
136 -5.898589 6 C s 165 5.440111 7 O s
14 -5.236724 1 C s 103 -4.672254 4 N py
44 -4.346464 2 C px 69 4.323444 3 C px
Vector 160 Occ=0.000000D+00 E= 1.351917D+00
MO Center= 1.1D-01, 1.4D-01, -8.2D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.126780 2 C s 138 -5.501796 6 C py
69 4.874594 3 C px 41 4.724933 2 C py
99 -4.694733 4 N py 137 4.390450 6 C px
199 -4.355614 8 N px 98 4.210078 4 N px
233 -4.192307 10 C s 10 -3.836562 1 C s
Vector 161 Occ=0.000000D+00 E= 1.373384D+00
MO Center= -2.6D-01, -4.6D-02, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.291702 1 C dyz 136 1.347206 6 C s
26 -1.236374 1 C dxz 212 -1.234214 8 N dyz
43 -1.171491 2 C s 262 1.050951 11 O s
46 -1.028634 2 C pz 17 0.950818 1 C pz
235 0.937199 10 C py 210 -0.872248 8 N dxz
Vector 162 Occ=0.000000D+00 E= 1.380018D+00
MO Center= -2.9D-01, 5.7D-01, 2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.665097 6 C s 43 -9.119478 2 C s
262 7.799273 11 O s 233 6.769168 10 C s
235 6.643120 10 C py 68 -5.056379 3 C s
14 4.906285 1 C s 165 -4.539556 7 O s
40 -4.168636 2 C px 39 3.919858 2 C s
Vector 163 Occ=0.000000D+00 E= 1.397403D+00
MO Center= 4.2D-01, 9.7D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.272302 3 C s 233 -9.073726 10 C s
119 -6.148885 5 H s 102 5.557802 4 N px
195 -5.380670 8 N px 234 -4.104012 10 C px
199 -3.724411 8 N px 98 3.359305 4 N px
64 -3.342453 3 C s 103 3.351128 4 N py
Vector 164 Occ=0.000000D+00 E= 1.412641D+00
MO Center= -2.9D-01, -3.4D-01, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.738358 6 C s 39 7.442810 2 C s
68 -7.473175 3 C s 43 -6.104773 2 C s
137 -5.426660 6 C px 262 -5.162609 11 O s
235 -4.866279 10 C py 216 -4.683302 9 H s
165 3.995643 7 O s 69 -3.969209 3 C px
Vector 165 Occ=0.000000D+00 E= 1.425990D+00
MO Center= -1.9D+00, -7.9D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.595301 1 C dyz 13 2.575484 1 C pz
303 2.570476 14 H s 293 -2.556797 13 H s
9 1.743666 1 C pz 304 1.744407 14 H s
294 -1.675689 13 H s 301 1.447742 13 H pz
311 1.399959 14 H pz 305 -1.047960 14 H s
Vector 166 Occ=0.000000D+00 E= 1.446809D+00
MO Center= -5.5D-01, -5.6D-03, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.238199 2 C s 216 -4.588345 9 H s
233 4.609965 10 C s 14 -4.155289 1 C s
45 -3.794768 2 C py 198 3.692733 8 N s
68 3.506817 3 C s 195 3.495030 8 N px
136 -3.385472 6 C s 39 -3.300788 2 C s
Vector 167 Occ=0.000000D+00 E= 1.455101D+00
MO Center= -2.7D-01, 2.4D-01, 2.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 12.114634 2 C px 136 11.416057 6 C s
39 9.179169 2 C s 97 8.942447 4 N s
235 -7.477997 10 C py 68 -7.416511 3 C s
70 7.265454 3 C py 194 6.390401 8 N s
266 -6.118118 11 O s 233 6.005889 10 C s
Vector 168 Occ=0.000000D+00 E= 1.468660D+00
MO Center= -7.5D-01, 7.4D-03, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.014128 3 C s 136 8.853291 6 C s
101 -8.041356 4 N s 39 -6.663190 2 C s
10 5.484289 1 C s 97 -5.291677 4 N s
233 4.877480 10 C s 195 -3.869090 8 N px
41 -3.848086 2 C py 64 -3.675558 3 C s
Vector 169 Occ=0.000000D+00 E= 1.480730D+00
MO Center= -2.6D-01, 3.1D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.003446 2 C dyz 26 1.876786 1 C dxz
28 -1.847395 1 C dyz 84 1.666375 3 C dxz
86 1.447109 3 C dyz 55 1.390910 2 C dxz
113 1.216875 4 N dxz 212 -0.823251 8 N dyz
291 0.721636 12 H pz 14 0.678389 1 C s
Vector 170 Occ=0.000000D+00 E= 1.486382D+00
MO Center= -7.2D-01, 8.5D-01, 4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.071916 1 C s 43 -7.873308 2 C s
10 7.371119 1 C s 39 6.323300 2 C s
136 -6.354434 6 C s 74 6.049385 3 C py
103 -5.757586 4 N py 68 -5.380347 3 C s
70 5.101848 3 C py 119 4.919006 5 H s
Vector 171 Occ=0.000000D+00 E= 1.492522D+00
MO Center= -1.6D-01, 1.9D-02, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.164635 1 C dyz 293 1.992213 13 H s
303 -1.994303 14 H s 13 -1.571388 1 C pz
26 1.439749 1 C dxz 210 -1.277260 8 N dxz
57 -1.166804 2 C dyz 251 -1.087260 10 C dyz
295 -1.034412 13 H s 305 1.024157 14 H s
Vector 172 Occ=0.000000D+00 E= 1.510978D+00
MO Center= -1.2D+00, 2.2D-01, 6.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.744488 2 C s 233 -14.099545 10 C s
68 -13.996865 3 C s 10 -12.842984 1 C s
195 -5.818361 8 N px 40 5.231107 2 C px
198 4.832354 8 N s 6 4.425424 1 C s
29 4.162275 1 C dzz 70 4.047653 3 C py
Vector 173 Occ=0.000000D+00 E= 1.519773D+00
MO Center= 2.0D-01, 3.1D-01, 1.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.247818 1 C dxz 303 -1.527232 14 H s
293 1.470653 13 H s 212 -1.367306 8 N dyz
84 -1.319945 3 C dxz 115 1.311432 4 N dyz
13 -1.216473 1 C pz 152 -1.194659 6 C dxz
55 1.004922 2 C dxz 113 -1.003394 4 N dxz
Vector 174 Occ=0.000000D+00 E= 1.522981D+00
MO Center= 1.1D-01, -3.5D-01, -9.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.762221 2 C s 198 -11.673768 8 N s
68 -11.464874 3 C s 97 8.735740 4 N s
101 7.659121 4 N s 194 -7.193110 8 N s
40 6.410384 2 C px 138 -5.918302 6 C py
70 5.363842 3 C py 14 4.952705 1 C s
Vector 175 Occ=0.000000D+00 E= 1.533582D+00
MO Center= 6.3D-01, 3.6D-01, -4.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.775619 6 C s 137 -12.244937 6 C px
165 11.117375 7 O s 97 -9.899595 4 N s
101 -8.506488 4 N s 194 -8.356810 8 N s
68 7.574294 3 C s 195 6.684967 8 N px
99 6.476636 4 N py 132 -5.804913 6 C s
Vector 176 Occ=0.000000D+00 E= 1.565767D+00
MO Center= -1.7D-01, 4.1D-01, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.416836 4 N px 41 8.216933 2 C py
233 8.092252 10 C s 69 7.882236 3 C px
235 6.043154 10 C py 138 -5.488960 6 C py
14 -4.699401 1 C s 140 4.347553 6 C s
40 -3.935878 2 C px 99 -3.852217 4 N py
Vector 177 Occ=0.000000D+00 E= 1.591772D+00
MO Center= -1.1D+00, 6.5D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.247844 8 N s 98 -6.076855 4 N px
234 -6.011199 10 C px 41 5.444199 2 C py
140 -4.432933 6 C s 40 4.403831 2 C px
195 -4.134256 8 N px 165 -3.988979 7 O s
64 -3.823996 3 C s 262 -3.809197 11 O s
Vector 178 Occ=0.000000D+00 E= 1.619156D+00
MO Center= -7.8D-01, 3.5D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.923058 10 C s 10 -3.797324 1 C s
40 -3.771899 2 C px 14 3.573569 1 C s
235 3.574803 10 C py 39 -3.392609 2 C s
68 2.976267 3 C s 262 2.922014 11 O s
27 2.324443 1 C dyy 6 2.304786 1 C s
Vector 179 Occ=0.000000D+00 E= 1.619793D+00
MO Center= -7.8D-01, 3.1D-01, -1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.319535 10 C s 39 -4.962257 2 C s
40 -4.551516 2 C px 235 4.526624 10 C py
68 3.999943 3 C s 10 -3.941597 1 C s
262 3.738460 11 O s 14 3.671582 1 C s
229 -2.324217 10 C s 119 2.311960 5 H s
Vector 180 Occ=0.000000D+00 E= 1.637523D+00
MO Center= -1.1D+00, -2.6D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.905929 2 C s 233 -16.740761 10 C s
68 -15.946536 3 C s 235 -13.205830 10 C py
40 12.858762 2 C px 262 -11.817964 11 O s
194 10.849008 8 N s 198 8.148283 8 N s
234 -7.462148 10 C px 196 6.649625 8 N py
Vector 181 Occ=0.000000D+00 E= 1.676012D+00
MO Center= -2.8D-01, 3.3D-01, 2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.397916 1 C s 43 -12.448559 2 C s
237 7.536982 10 C s 99 6.512924 4 N py
140 -6.082181 6 C s 137 -5.927885 6 C px
44 4.855706 2 C px 196 -4.077314 8 N py
136 4.044275 6 C s 6 3.725704 1 C s
Vector 182 Occ=0.000000D+00 E= 1.739184D+00
MO Center= 1.1D+00, 3.6D-01, -7.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.346096 6 C s 194 -7.235274 8 N s
137 -6.782886 6 C px 97 -6.493570 4 N s
68 6.085554 3 C s 99 5.578087 4 N py
140 4.943771 6 C s 196 -4.572508 8 N py
198 -4.215617 8 N s 14 -4.115148 1 C s
Vector 183 Occ=0.000000D+00 E= 1.775603D+00
MO Center= 5.2D-01, -7.5D-01, -4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.346219 10 C dxz 154 1.299158 6 C dyz
278 1.175426 11 O dxz 183 -1.111716 7 O dyz
57 1.084148 2 C dyz 251 0.857892 10 C dyz
197 0.838540 8 N pz 115 0.703598 4 N dyz
55 -0.605726 2 C dxz 100 -0.591914 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.782464D+00
MO Center= -3.9D-01, -8.0D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.387425 1 C s 233 -5.600091 10 C s
39 -5.040572 2 C s 195 -4.746503 8 N px
137 4.464667 6 C px 41 -4.116101 2 C py
196 3.622384 8 N py 136 -3.573981 6 C s
215 3.570241 9 H s 194 3.323455 8 N s
Vector 185 Occ=0.000000D+00 E= 1.786731D+00
MO Center= 2.3D-01, -1.1D-01, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.554951 2 C s 233 -7.958702 10 C s
196 6.547656 8 N py 235 -5.825781 10 C py
98 4.876063 4 N px 215 4.273936 9 H s
64 4.243432 3 C s 85 3.693592 3 C dyy
216 3.657787 9 H s 10 -3.480981 1 C s
Vector 186 Occ=0.000000D+00 E= 1.835255D+00
MO Center= 3.4D-01, -1.2D-01, -2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.674080 10 C px 41 -5.889837 2 C py
195 5.893664 8 N px 138 5.780202 6 C py
14 -5.656732 1 C s 43 5.663724 2 C s
196 4.739764 8 N py 233 -3.983332 10 C s
235 -3.898938 10 C py 69 -3.792722 3 C px
Vector 187 Occ=0.000000D+00 E= 1.851071D+00
MO Center= 3.9D-01, -3.5D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.287710 8 N s 97 -5.614603 4 N s
43 -4.030735 2 C s 14 3.402604 1 C s
233 -3.072426 10 C s 41 -2.525210 2 C py
216 -2.370282 9 H s 200 -2.200608 8 N py
190 -2.104787 8 N s 213 -2.063821 8 N dzz
Vector 188 Occ=0.000000D+00 E= 1.928111D+00
MO Center= -6.8D-01, 7.1D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.744422 1 C s 194 6.727819 8 N s
97 -4.891426 4 N s 41 4.725172 2 C py
14 4.549600 1 C s 56 3.870935 2 C dyy
82 -3.740074 3 C dxx 69 3.605732 3 C px
43 -3.300619 2 C s 6 -3.117393 1 C s
Vector 189 Occ=0.000000D+00 E= 1.985568D+00
MO Center= 7.8D-01, -2.5D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.152194 6 C dyz 249 1.926251 10 C dxz
57 -1.742460 2 C dyz 210 1.684759 8 N dxz
113 -1.412267 4 N dxz 84 -1.330325 3 C dxz
183 -1.088376 7 O dyz 212 0.882347 8 N dyz
86 -0.702670 3 C dyz 278 -0.706090 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.011135D+00
MO Center= 8.0D-01, 6.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.165524 4 N s 194 9.690715 8 N s
68 -7.794056 3 C s 233 -7.219860 10 C s
39 7.180343 2 C s 136 -5.417451 6 C s
14 4.850507 1 C s 137 4.714895 6 C px
101 -4.227611 4 N s 93 -3.997343 4 N s
Vector 191 Occ=0.000000D+00 E= 2.039015D+00
MO Center= 3.1D-01, 4.1D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.129593 8 N s 14 9.504016 1 C s
43 -8.886251 2 C s 97 -6.365067 4 N s
198 -4.877024 8 N s 237 4.581228 10 C s
85 3.299337 3 C dyy 44 3.266759 2 C px
41 -3.061992 2 C py 138 2.858162 6 C py
Vector 192 Occ=0.000000D+00 E= 2.069488D+00
MO Center= 8.5D-02, -6.9D-02, -8.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 23.388006 8 N s 97 16.528760 4 N s
68 -14.082022 3 C s 136 -10.135191 6 C s
40 10.009285 2 C px 39 9.946692 2 C s
137 7.475183 6 C px 233 -6.743442 10 C s
70 6.499441 3 C py 235 -6.136505 10 C py
Vector 193 Occ=0.000000D+00 E= 2.086845D+00
MO Center= 1.7D+00, -5.0D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.413666 6 C dxz 181 1.958761 7 O dxz
168 -1.184720 7 O pz 251 1.013389 10 C dyz
115 -0.801686 4 N dyz 280 0.715675 11 O dyz
278 0.550327 11 O dxz 55 -0.517020 2 C dxz
265 0.517042 11 O pz 194 -0.406993 8 N s
Vector 194 Occ=0.000000D+00 E= 2.125620D+00
MO Center= -2.4D-01, -1.1D+00, 5.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.605546 10 C dyz 280 1.780250 11 O dyz
55 -1.572719 2 C dxz 152 -1.373922 6 C dxz
26 -1.352120 1 C dxz 265 1.237605 11 O pz
212 -1.133045 8 N dyz 249 1.096945 10 C dxz
278 0.886824 11 O dxz 181 -0.870915 7 O dxz
Vector 195 Occ=0.000000D+00 E= 2.133398D+00
MO Center= 1.8D-01, 8.6D-01, 3.8D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.075149 4 N s 198 -6.666118 8 N s
97 -6.130922 4 N s 233 6.025583 10 C s
68 -5.987431 3 C s 83 -5.419209 3 C dxy
313 -4.603607 15 H s 118 3.718601 5 H s
112 -3.684200 4 N dxy 85 3.287944 3 C dyy
Vector 196 Occ=0.000000D+00 E= 2.285822D+00
MO Center= 9.3D-01, 1.2D-01, -6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.725938 2 C s 118 5.432013 5 H s
136 -5.386332 6 C s 215 5.307942 9 H s
137 4.281946 6 C px 14 -4.109978 1 C s
194 4.082991 8 N s 211 -3.999707 8 N dyy
101 3.943966 4 N s 150 3.822158 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.328260D+00
MO Center= -4.8D-02, -5.6D-01, -2.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.352351 9 H s 248 6.009022 10 C dxy
209 4.186335 8 N dxy 137 4.076733 6 C px
53 -3.697225 2 C dxx 165 -3.640272 7 O s
195 -3.563668 8 N px 56 3.221856 2 C dyy
198 2.767165 8 N s 196 2.617238 8 N py
Vector 198 Occ=0.000000D+00 E= 2.355368D+00
MO Center= 6.2D-01, -1.2D-02, -4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.779712 8 N s 233 -5.122648 10 C s
118 -4.746872 5 H s 190 -4.413305 8 N s
208 -3.883330 8 N dxx 313 3.695580 15 H s
211 -3.571907 8 N dyy 40 3.219757 2 C px
83 3.089049 3 C dxy 215 3.064704 9 H s
Vector 199 Occ=0.000000D+00 E= 2.408134D+00
MO Center= 4.8D-01, 3.7D-01, -2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.040806 3 C s 118 3.839018 5 H s
111 -3.671561 4 N dxx 85 3.516130 3 C dyy
68 -3.370191 3 C s 39 3.121375 2 C s
93 -2.924760 4 N s 153 2.931036 6 C dyy
114 -2.858305 4 N dyy 53 -2.780586 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.552198D+00
MO Center= -2.3D+00, 1.9D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.331149 13 H s 303 -2.314585 14 H s
13 -1.488406 1 C pz 17 1.205056 1 C pz
292 -0.940610 13 H s 302 0.935984 14 H s
295 -0.914533 13 H s 305 0.918794 14 H s
9 -0.695663 1 C pz 67 0.613621 3 C pz
Vector 201 Occ=0.000000D+00 E= 2.598075D+00
MO Center= 5.2D-01, -5.7D-01, -4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.954777 2 C s 165 5.745962 7 O s
43 -4.927023 2 C s 14 4.642171 1 C s
262 -3.855532 11 O s 68 -3.281505 3 C s
250 3.144761 10 C dyy 166 -2.998193 7 O px
194 2.962767 8 N s 151 2.922761 6 C dxy
Vector 202 Occ=0.000000D+00 E= 2.614996D+00
MO Center= 2.9D-01, -7.7D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.419780 11 O s 264 3.747964 11 O py
235 3.583774 10 C py 151 -3.149089 6 C dxy
43 -2.582516 2 C s 248 -2.524258 10 C dxy
247 -2.466356 10 C dxx 229 -2.409132 10 C s
101 2.254857 4 N s 233 -2.204005 10 C s
Vector 203 Occ=0.000000D+00 E= 2.638586D+00
MO Center= 6.9D-01, -4.4D-01, -5.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.314060 11 O s 165 -6.274435 7 O s
235 6.044401 10 C py 194 -4.150069 8 N s
137 3.889714 6 C px 40 -3.508003 2 C px
264 3.360872 11 O py 39 -3.337819 2 C s
43 -3.254336 2 C s 151 3.000714 6 C dxy
Vector 204 Occ=0.000000D+00 E= 2.715645D+00
MO Center= 1.2D+00, -4.0D-01, -8.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.640610 7 O s 14 -7.681020 1 C s
43 6.163959 2 C s 262 5.057627 11 O s
166 -4.634942 7 O px 132 -4.544369 6 C s
137 -4.531456 6 C px 194 -4.155488 8 N s
237 -3.591579 10 C s 44 -3.544711 2 C px
Vector 205 Occ=0.000000D+00 E= 2.733235D+00
MO Center= -2.4D-01, 1.0D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.220559 2 C pz 38 1.028552 2 C pz
26 -0.910523 1 C dxz 135 0.873723 6 C pz
232 0.813790 10 C pz 293 -0.808072 13 H s
303 0.799226 14 H s 34 -0.795088 2 C pz
240 -0.690741 10 C pz 131 -0.662897 6 C pz
Vector 206 Occ=0.000000D+00 E= 2.778935D+00
MO Center= -2.2D+00, 4.7D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.602367 11 O s 194 4.463440 8 N s
283 -4.305144 12 H s 39 -3.644379 2 C s
165 -3.444862 7 O s 97 3.324504 4 N s
12 2.820826 1 C py 137 2.796142 6 C px
233 -2.737900 10 C s 238 2.664608 10 C px
Vector 207 Occ=0.000000D+00 E= 2.832479D+00
MO Center= 1.9D-01, 7.3D-01, -1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.282890 6 C pz 293 -1.232875 13 H s
303 1.193740 14 H s 67 1.171260 3 C pz
13 0.937415 1 C pz 131 0.843212 6 C pz
63 -0.827500 3 C pz 139 0.604202 6 C pz
181 -0.565476 7 O dxz 113 0.524283 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.909756D+00
MO Center= -5.1D-01, -5.5D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.593202 10 C pz 303 -1.317231 14 H s
293 1.277406 13 H s 13 -1.158237 1 C pz
228 -1.036267 10 C pz 236 -0.820233 10 C pz
135 -0.788978 6 C pz 42 0.682813 2 C pz
57 0.622530 2 C dyz 280 -0.592403 11 O dyz
Vector 209 Occ=0.000000D+00 E= 2.948116D+00
MO Center= -4.3D-01, 5.2D-01, 3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.442666 2 C pz 86 0.953400 3 C dyz
34 -0.936864 2 C pz 67 -0.885609 3 C pz
135 -0.823305 6 C pz 63 0.590605 3 C pz
139 0.577989 6 C pz 251 -0.575733 10 C dyz
42 -0.530035 2 C pz 131 0.527255 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.965551D+00
MO Center= -7.5D-01, 6.1D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.527979 1 C s 43 -4.558914 2 C s
313 -3.814475 15 H s 140 -3.547522 6 C s
97 3.131910 4 N s 70 2.875243 3 C py
165 -2.865190 7 O s 198 -2.873494 8 N s
266 2.846738 11 O s 136 -2.792682 6 C s
Vector 211 Occ=0.000000D+00 E= 3.033108D+00
MO Center= 3.0D-01, 5.1D-02, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.896503 8 N s 215 3.732345 9 H s
118 -3.529953 5 H s 196 3.110294 8 N py
68 -2.882501 3 C s 99 2.463229 4 N py
266 -2.456143 11 O s 97 2.325907 4 N s
101 -2.318358 4 N s 283 -2.238451 12 H s
Vector 212 Occ=0.000000D+00 E= 3.074384D+00
MO Center= -1.4D-01, 8.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.178409 2 C s 68 -8.900838 3 C s
70 5.396766 3 C py 40 5.178580 2 C px
101 4.745131 4 N s 262 -4.656894 11 O s
97 4.621182 4 N s 99 -4.392662 4 N py
14 -4.336238 1 C s 233 -4.184387 10 C s
Vector 213 Occ=0.000000D+00 E= 3.108844D+00
MO Center= -6.6D-01, -2.6D-01, 3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.338318 12 H s 198 3.033814 8 N s
215 2.995271 9 H s 196 2.948813 8 N py
6 -2.863814 1 C s 10 -2.788604 1 C s
165 2.742947 7 O s 303 2.513972 14 H s
293 2.442646 13 H s 68 2.183997 3 C s
Vector 214 Occ=0.000000D+00 E= 3.131310D+00
MO Center= -1.5D+00, 1.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.584795 13 H s 303 -1.363128 14 H s
13 -1.012939 1 C pz 28 1.006278 1 C dyz
80 0.740171 3 C dyz 22 -0.723830 1 C dyz
243 -0.727044 10 C dxz 9 -0.573504 1 C pz
51 -0.553665 2 C dyz 38 0.470739 2 C pz
Vector 215 Occ=0.000000D+00 E= 3.170937D+00
MO Center= -1.3D+00, 3.9D-01, 8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.424331 1 C dxz 303 -1.361944 14 H s
293 1.318866 13 H s 13 -1.053455 1 C pz
20 -0.892794 1 C dxz 28 0.863544 1 C dyz
80 -0.837953 3 C dyz 9 -0.695705 1 C pz
17 0.613965 1 C pz 49 0.591357 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.194627D+00
MO Center= 2.7D-01, 1.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.673051 7 O s 68 5.008930 3 C s
97 -4.020093 4 N s 233 3.854853 10 C s
101 -2.895732 4 N s 64 -2.708546 3 C s
40 -2.689556 2 C px 14 2.585854 1 C s
99 2.523438 4 N py 82 -2.410097 3 C dxx
Vector 217 Occ=0.000000D+00 E= 3.199116D+00
MO Center= -1.3D+00, 2.9D-01, 9.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.708107 1 C s 68 2.529283 3 C s
64 -2.353965 3 C s 10 2.006626 1 C s
85 -1.913344 3 C dyy 43 -1.900891 2 C s
165 -1.904623 7 O s 262 1.845145 11 O s
233 1.821575 10 C s 6 -1.692494 1 C s
Vector 218 Occ=0.000000D+00 E= 3.229727D+00
MO Center= -3.3D-01, 2.7D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.008539 6 C dyz 78 -0.845779 3 C dxz
28 0.724928 1 C dyz 26 0.675086 1 C dxz
245 -0.659985 10 C dyz 20 -0.623582 1 C dxz
146 0.564613 6 C dxz 57 -0.551958 2 C dyz
154 -0.513559 6 C dyz 293 0.463460 13 H s
Vector 219 Occ=0.000000D+00 E= 3.237832D+00
MO Center= 1.1D+00, 2.9D-01, -7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.928903 7 O s 43 4.702302 2 C s
137 -4.001291 6 C px 68 -3.518967 3 C s
194 -3.310820 8 N s 39 2.766632 2 C s
140 -2.621914 6 C s 238 2.552191 10 C px
179 -2.302826 7 O dxx 182 -2.188475 7 O dyy
Vector 220 Occ=0.000000D+00 E= 3.254948D+00
MO Center= -8.4D-01, -1.7D-01, 5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 9.113361 11 O s 43 -3.686777 2 C s
14 3.358320 1 C s 68 2.849677 3 C s
136 2.630730 6 C s 235 2.508317 10 C py
194 -2.489092 8 N s 196 -2.273639 8 N py
266 -2.105514 11 O s 41 -2.039001 2 C py
Vector 221 Occ=0.000000D+00 E= 3.290431D+00
MO Center= 8.4D-01, 3.2D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.473328 6 C dyz 154 -1.256984 6 C dyz
51 -0.600855 2 C dyz 146 -0.596093 6 C dxz
78 0.502250 3 C dxz 84 -0.493866 3 C dxz
245 0.406922 10 C dyz 100 0.398880 4 N pz
96 0.381137 4 N pz 57 0.377170 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.311856D+00
MO Center= -3.4D-01, 4.1D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.956675 11 O s 68 -4.131132 3 C s
43 3.876028 2 C s 14 -3.356661 1 C s
101 3.022006 4 N s 40 2.495701 2 C px
233 -2.406193 10 C s 10 2.173608 1 C s
266 -2.019654 11 O s 70 1.843013 3 C py
Vector 223 Occ=0.000000D+00 E= 3.324847D+00
MO Center= -4.5D-01, 7.9D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.495497 2 C s 313 -3.521620 15 H s
136 -3.376094 6 C s 97 3.288724 4 N s
85 2.542962 3 C dyy 233 -2.538866 10 C s
53 -2.476080 2 C dxx 165 2.197353 7 O s
10 -2.179014 1 C s 69 -2.175039 3 C px
Vector 224 Occ=0.000000D+00 E= 3.341003D+00
MO Center= -1.4D+00, -3.0D-01, 8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.687723 11 O s 40 -7.033417 2 C px
39 -5.536135 2 C s 235 5.435158 10 C py
10 -5.320520 1 C s 165 -3.953325 7 O s
14 -2.786181 1 C s 293 2.446170 13 H s
303 2.378483 14 H s 194 -2.271975 8 N s
Vector 225 Occ=0.000000D+00 E= 3.364171D+00
MO Center= 6.6D-01, 4.7D-01, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.538139 6 C dxz 152 -1.039192 6 C dxz
78 0.870920 3 C dxz 9 -0.439322 1 C pz
49 0.438645 2 C dxz 262 -0.434289 11 O s
84 -0.425988 3 C dxz 57 0.416608 2 C dyz
243 0.411296 10 C dxz 303 -0.410590 14 H s
Vector 226 Occ=0.000000D+00 E= 3.375394D+00
MO Center= -6.1D-01, -2.9D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.606448 10 C dyz 251 -1.058122 10 C dyz
84 0.773786 3 C dxz 78 -0.737824 3 C dxz
26 0.482869 1 C dxz 28 -0.404441 1 C dyz
46 -0.374389 2 C pz 146 0.374629 6 C dxz
80 0.369639 3 C dyz 20 -0.347207 1 C dxz
Vector 227 Occ=0.000000D+00 E= 3.404077D+00
MO Center= -3.7D-01, -2.6D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.669502 10 C dxz 243 1.564635 10 C dxz
80 0.913317 3 C dyz 42 -0.851914 2 C pz
154 0.648520 6 C dyz 86 -0.559560 3 C dyz
197 0.560709 8 N pz 46 0.469599 2 C pz
55 0.466345 2 C dxz 148 -0.463896 6 C dyz
Vector 228 Occ=0.000000D+00 E= 3.430576D+00
MO Center= -9.8D-01, 5.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.665279 4 N px 39 3.766914 2 C s
69 3.541642 3 C px 97 -3.174391 4 N s
234 -2.394456 10 C px 138 -2.351346 6 C py
195 -2.290582 8 N px 313 -1.791049 15 H s
41 1.715477 2 C py 64 1.715628 3 C s
Vector 229 Occ=0.000000D+00 E= 3.434537D+00
MO Center= 5.5D-02, -4.2D-01, -5.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.007225 10 C s 10 -6.255500 1 C s
40 -6.208006 2 C px 235 4.983533 10 C py
41 4.364314 2 C py 69 3.595295 3 C px
43 3.528244 2 C s 14 -3.336974 1 C s
39 -2.730912 2 C s 237 -2.600392 10 C s
Vector 230 Occ=0.000000D+00 E= 3.474197D+00
MO Center= -1.6D+00, 4.8D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.965171 3 C s 10 -7.704983 1 C s
40 -6.035248 2 C px 43 5.954979 2 C s
14 -4.978388 1 C s 41 -4.191382 2 C py
11 -3.857992 1 C px 70 -3.538959 3 C py
44 -3.249106 2 C px 237 -3.066514 10 C s
Vector 231 Occ=0.000000D+00 E= 3.493746D+00
MO Center= -1.9D+00, 6.3D-02, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.645845 1 C dxz 9 -1.368077 1 C pz
42 -0.967645 2 C pz 22 0.930100 1 C dyz
20 -0.883642 1 C dxz 28 -0.696557 1 C dyz
251 0.638694 10 C dyz 5 0.593904 1 C pz
303 -0.594104 14 H s 245 -0.586002 10 C dyz
Vector 232 Occ=0.000000D+00 E= 3.558275D+00
MO Center= -2.4D-01, 7.1D-02, 4.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.054252 2 C px 97 3.954643 4 N s
39 3.588200 2 C s 43 3.419506 2 C s
70 3.023940 3 C py 10 2.893726 1 C s
198 -2.892755 8 N s 138 -2.567708 6 C py
262 -2.361279 11 O s 151 2.301932 6 C dxy
Vector 233 Occ=0.000000D+00 E= 3.559781D+00
MO Center= -1.7D+00, 3.3D-01, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 2.690830 13 H s 13 -2.332699 1 C pz
9 -2.267498 1 C pz 28 2.215244 1 C dyz
303 -1.974447 14 H s 55 -1.335467 2 C dxz
43 -1.291106 2 C s 39 -1.278476 2 C s
97 -1.133085 4 N s 40 -1.060251 2 C px
Vector 234 Occ=0.000000D+00 E= 3.564430D+00
MO Center= 1.0D-01, 6.8D-01, 3.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.424991 6 C s 233 3.370128 10 C s
68 2.696603 3 C s 138 2.270111 6 C py
101 -2.022808 4 N s 151 -1.951516 6 C dxy
99 1.867112 4 N py 194 1.741704 8 N s
10 -1.689515 1 C s 165 -1.661025 7 O s
Vector 235 Occ=0.000000D+00 E= 3.593310D+00
MO Center= -1.5D-01, 5.6D-02, 9.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.720212 10 C s 235 6.763990 10 C py
41 6.392964 2 C py 262 5.241753 11 O s
40 -4.745376 2 C px 10 -3.666245 1 C s
43 -3.574174 2 C s 136 3.582198 6 C s
196 -3.498451 8 N py 165 -3.302425 7 O s
Vector 236 Occ=0.000000D+00 E= 3.615070D+00
MO Center= -1.2D+00, 2.2D-01, 7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.269040 14 H s 293 -2.076064 13 H s
9 2.005372 1 C pz 28 -1.584512 1 C dyz
55 -1.484621 2 C dxz 26 -1.475865 1 C dxz
49 1.366016 2 C dxz 13 1.302002 1 C pz
311 0.788107 14 H pz 5 -0.761667 1 C pz
Vector 237 Occ=0.000000D+00 E= 3.622134D+00
MO Center= -1.3D+00, 2.4D-02, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.797200 1 C s 43 -5.443026 2 C s
10 4.832652 1 C s 39 -3.752512 2 C s
194 3.677792 8 N s 40 2.843342 2 C px
11 2.820339 1 C px 262 -2.733617 11 O s
234 -2.691318 10 C px 237 2.608343 10 C s
Vector 238 Occ=0.000000D+00 E= 3.634991D+00
MO Center= 2.5D-01, 8.3D-01, -6.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.513709 2 C dyz 28 -1.180804 1 C dyz
51 -1.077754 2 C dyz 123 -0.679606 5 H pz
293 -0.680716 13 H s 96 -0.663421 4 N pz
84 0.655234 3 C dxz 13 0.568317 1 C pz
92 0.534672 4 N pz 249 -0.525878 10 C dxz
Vector 239 Occ=0.000000D+00 E= 3.675643D+00
MO Center= -1.1D-01, 2.3D-01, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.853699 2 C s 68 -5.802969 3 C s
233 5.811874 10 C s 39 5.203429 2 C s
136 -4.200678 6 C s 14 -4.031383 1 C s
41 3.806010 2 C py 195 3.194762 8 N px
70 3.153939 3 C py 194 3.020549 8 N s
Vector 240 Occ=0.000000D+00 E= 3.697693D+00
MO Center= -1.1D-01, -3.2D-02, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.845404 2 C dyz 28 -1.287249 1 C dyz
51 -1.152371 2 C dyz 84 0.861052 3 C dxz
251 0.675716 10 C dyz 293 -0.648608 13 H s
86 0.637117 3 C dyz 303 0.639656 14 H s
249 -0.625473 10 C dxz 193 -0.615380 8 N pz
Vector 241 Occ=0.000000D+00 E= 3.710722D+00
MO Center= 4.3D-04, 2.3D-01, 4.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.907397 6 C s 97 -5.590365 4 N s
99 4.663397 4 N py 101 -3.716724 4 N s
137 -3.636063 6 C px 262 -3.430343 11 O s
68 3.053973 3 C s 313 3.022657 15 H s
64 -2.526655 3 C s 118 -2.500595 5 H s
Vector 242 Occ=0.000000D+00 E= 3.753240D+00
MO Center= 2.3D-01, 3.4D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.713047 6 C s 196 -3.958377 8 N py
97 -3.914567 4 N s 198 -3.514997 8 N s
137 -3.061097 6 C px 215 -2.975852 9 H s
194 -2.684605 8 N s 248 2.588235 10 C dxy
283 -1.981177 12 H s 165 1.900519 7 O s
Vector 243 Occ=0.000000D+00 E= 3.770635D+00
MO Center= -1.1D+00, 5.5D-01, 8.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.483755 2 C s 165 4.677681 7 O s
40 4.295860 2 C px 14 -3.866061 1 C s
39 3.696387 2 C s 194 -3.258715 8 N s
313 -3.172037 15 H s 137 -3.151940 6 C px
98 2.836602 4 N px 70 2.664613 3 C py
Vector 244 Occ=0.000000D+00 E= 3.801414D+00
MO Center= -2.5D+00, 2.8D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.808762 2 C dxz 288 0.729668 12 H pz
307 0.555565 14 H py 26 0.542260 1 C dxz
297 -0.528706 13 H py 291 -0.510841 12 H pz
310 -0.475082 14 H py 300 0.461125 13 H py
249 -0.416924 10 C dxz 49 -0.407297 2 C dxz
Vector 245 Occ=0.000000D+00 E= 3.810203D+00
MO Center= -4.8D-01, 4.5D-01, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.003540 2 C s 68 -6.794647 3 C s
233 -4.290968 10 C s 195 -3.511669 8 N px
40 2.929447 2 C px 235 -2.792390 10 C py
194 2.732072 8 N s 70 2.556616 3 C py
97 2.263752 4 N s 98 -2.211404 4 N px
Vector 246 Occ=0.000000D+00 E= 3.811552D+00
MO Center= -4.1D-01, 2.6D-01, 3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.133649 2 C s 55 -1.818118 2 C dxz
68 -1.661240 3 C s 26 -1.035632 1 C dxz
233 -0.953106 10 C s 49 0.914782 2 C dxz
86 -0.897773 3 C dyz 251 0.830156 10 C dyz
195 -0.797627 8 N px 194 0.749140 8 N s
Vector 247 Occ=0.000000D+00 E= 3.841660D+00
MO Center= -8.6D-01, 5.8D-03, 6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.836331 10 C s 198 -3.848005 8 N s
54 -3.737135 2 C dxy 194 -3.486894 8 N s
234 3.474390 10 C px 41 -3.349293 2 C py
40 -3.204872 2 C px 64 3.149573 3 C s
39 -2.878351 2 C s 195 2.855818 8 N px
Vector 248 Occ=0.000000D+00 E= 3.908223D+00
MO Center= 2.2D-01, -2.6D-01, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.926279 8 N s 97 7.377160 4 N s
40 7.117079 2 C px 233 -7.010897 10 C s
235 -6.733723 10 C py 39 6.402381 2 C s
262 -5.686638 11 O s 10 5.467224 1 C s
137 5.465381 6 C px 14 5.044206 1 C s
Vector 249 Occ=0.000000D+00 E= 3.925643D+00
MO Center= -1.6D+00, 1.3D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.909286 15 H pz 321 -0.777936 15 H pz
80 -0.664877 3 C dyz 86 0.624215 3 C dyz
26 0.572437 1 C dxz 296 0.447138 13 H px
9 -0.444628 1 C pz 306 -0.426789 14 H px
20 -0.407670 1 C dxz 71 0.348117 3 C pz
Vector 250 Occ=0.000000D+00 E= 3.942453D+00
MO Center= -7.3D-01, 2.2D-01, 5.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.676350 6 C s 68 3.486191 3 C s
101 -2.737957 4 N s 165 -2.590484 7 O s
82 -2.406587 3 C dxx 56 2.387108 2 C dyy
234 2.335510 10 C px 153 -2.143122 6 C dyy
43 2.055647 2 C s 53 -1.960114 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.967730D+00
MO Center= -4.7D-01, 1.4D-01, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.442605 2 C s 233 -4.121666 10 C s
97 3.563339 4 N s 68 -3.526207 3 C s
198 3.329424 8 N s 136 -3.171039 6 C s
194 2.671193 8 N s 98 -2.307937 4 N px
140 -1.998375 6 C s 196 1.893310 8 N py
Vector 252 Occ=0.000000D+00 E= 3.979236D+00
MO Center= -8.6D-01, 4.9D-01, 5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.632225 2 C dxz 96 0.629412 4 N pz
197 0.626789 8 N pz 86 0.621790 3 C dyz
318 0.598470 15 H pz 321 -0.582131 15 H pz
193 -0.525020 8 N pz 92 -0.474673 4 N pz
296 -0.467636 13 H px 100 -0.455318 4 N pz
Vector 253 Occ=0.000000D+00 E= 3.999826D+00
MO Center= -2.4D-01, 5.2D-01, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.907612 2 C dyz 86 0.841734 3 C dyz
100 0.795941 4 N pz 28 -0.708821 1 C dyz
193 0.698788 8 N pz 55 0.693394 2 C dxz
96 -0.686279 4 N pz 123 0.590310 5 H pz
9 0.549630 1 C pz 92 0.528452 4 N pz
Vector 254 Occ=0.000000D+00 E= 4.008048D+00
MO Center= -1.6D+00, 3.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.717287 2 C s 14 -2.326234 1 C s
136 1.847652 6 C s 40 1.662531 2 C px
11 1.580996 1 C px 233 -1.560890 10 C s
53 -1.489875 2 C dxx 7 1.333366 1 C px
198 -1.217173 8 N s 119 -1.189922 5 H s
Vector 255 Occ=0.000000D+00 E= 4.026881D+00
MO Center= -2.5D-01, 7.4D-01, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.097789 10 C s 39 2.835222 2 C s
83 2.813734 3 C dxy 248 -2.694543 10 C dxy
53 2.643188 2 C dxx 56 -2.406061 2 C dyy
6 -2.155901 1 C s 313 2.050468 15 H s
101 1.854136 4 N s 165 1.851444 7 O s
Vector 256 Occ=0.000000D+00 E= 4.066016D+00
MO Center= 6.7D-01, 1.8D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.181009 8 N pz 100 1.136913 4 N pz
193 -0.822770 8 N pz 96 -0.750956 4 N pz
139 -0.737082 6 C pz 152 0.672777 6 C dxz
220 0.668706 9 H pz 189 0.616585 8 N pz
71 -0.607370 3 C pz 123 0.593151 5 H pz
Vector 257 Occ=0.000000D+00 E= 4.097615D+00
MO Center= -2.1D-01, -8.4D-02, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.020699 2 C s 14 3.804823 1 C s
68 -3.258473 3 C s 195 3.104784 8 N px
39 2.962764 2 C s 83 2.407272 3 C dxy
313 2.128529 15 H s 237 2.054284 10 C s
138 1.983050 6 C py 142 1.813591 6 C py
Vector 258 Occ=0.000000D+00 E= 4.109796D+00
MO Center= -2.6D+00, 5.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.004960 1 C pz 28 0.967801 1 C dyz
288 0.906201 12 H pz 291 -0.909816 12 H pz
9 -0.600525 1 C pz 22 -0.598849 1 C dyz
42 -0.579918 2 C pz 26 -0.527504 1 C dxz
20 0.523595 1 C dxz 100 -0.456617 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.136684D+00
MO Center= -2.4D-01, 1.2D-01, 1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.604774 15 H s 233 3.469741 10 C s
85 -2.919097 3 C dyy 64 -2.375336 3 C s
119 1.996626 5 H s 200 -1.836253 8 N py
196 -1.722293 8 N py 103 -1.679732 4 N py
216 -1.661930 9 H s 101 -1.649125 4 N s
Vector 260 Occ=0.000000D+00 E= 4.174263D+00
MO Center= -1.9D+00, 3.6D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.852402 2 C py 39 3.228984 2 C s
68 -3.055235 3 C s 70 2.974371 3 C py
54 2.344987 2 C dxy 56 -1.792007 2 C dyy
229 1.662196 10 C s 313 -1.586341 15 H s
69 1.522961 3 C px 262 -1.489265 11 O s
Vector 261 Occ=0.000000D+00 E= 4.182279D+00
MO Center= -2.2D+00, 3.9D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.196684 1 C s 68 -2.256813 3 C s
43 -2.089821 2 C s 10 1.965552 1 C s
41 1.854557 2 C py 194 1.627500 8 N s
97 1.612804 4 N s 82 -1.588605 3 C dxx
12 -1.510814 1 C py 140 -1.497527 6 C s
Vector 262 Occ=0.000000D+00 E= 4.225978D+00
MO Center= -3.2D-02, 4.0D-02, 2.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.618436 2 C s 233 -6.406674 10 C s
194 6.084508 8 N s 68 -5.514109 3 C s
97 5.120258 4 N s 40 3.415037 2 C px
70 2.884091 3 C py 136 -2.869620 6 C s
150 -2.835876 6 C dxx 195 -2.463665 8 N px
Vector 263 Occ=0.000000D+00 E= 4.269534D+00
MO Center= -1.3D-01, 1.7D+00, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.576721 2 C s 69 5.415596 3 C px
41 5.024258 2 C py 68 -4.180196 3 C s
97 -3.047692 4 N s 98 3.008064 4 N px
70 2.476272 3 C py 10 -2.169306 1 C s
102 2.061883 4 N px 233 1.944991 10 C s
Vector 264 Occ=0.000000D+00 E= 4.356283D+00
MO Center= -2.0D+00, -5.9D-02, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.961220 3 C s 233 -4.553896 10 C s
14 4.139232 1 C s 43 -3.344494 2 C s
10 3.126718 1 C s 97 -2.807814 4 N s
54 2.776171 2 C dxy 41 -2.609332 2 C py
237 2.140254 10 C s 83 2.093553 3 C dxy
Vector 265 Occ=0.000000D+00 E= 4.373664D+00
MO Center= 2.8D-01, 2.9D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.909284 2 C s 14 -4.633305 1 C s
39 -3.957912 2 C s 35 3.104897 2 C s
68 2.814435 3 C s 136 -2.737513 6 C s
196 2.664871 8 N py 194 2.647466 8 N s
137 2.496674 6 C px 150 -2.356914 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.429036D+00
MO Center= -1.9D-01, 1.0D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.537430 10 C dxy 53 4.147462 2 C dxx
56 -3.699417 2 C dyy 83 3.713365 3 C dxy
140 3.524082 6 C s 10 3.290234 1 C s
98 3.100256 4 N px 6 -2.764380 1 C s
39 2.610398 2 C s 14 -2.548993 1 C s
Vector 267 Occ=0.000000D+00 E= 4.639481D+00
MO Center= -7.2D-01, 4.0D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.615344 3 C s 97 -4.898018 4 N s
40 -4.110000 2 C px 313 -3.553923 15 H s
10 -3.342961 1 C s 83 -3.224697 3 C dxy
262 3.160523 11 O s 39 -3.038557 2 C s
235 2.854148 10 C py 194 -2.420400 8 N s
Vector 268 Occ=0.000000D+00 E= 4.766365D+00
MO Center= -1.8D+00, 5.2D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.477489 3 C s 53 -3.918232 2 C dxx
10 -3.710891 1 C s 313 -3.708257 15 H s
97 -3.298789 4 N s 85 3.140810 3 C dyy
6 3.054496 1 C s 83 -3.064971 3 C dxy
194 -2.746006 8 N s 7 2.215023 1 C px
Vector 269 Occ=0.000000D+00 E= 4.933099D+00
MO Center= 9.4D-01, 4.6D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.313107 4 N dxz 204 1.138121 8 N dxz
113 -1.053106 4 N dxz 210 -0.879244 8 N dxz
109 -0.779532 4 N dyz 115 0.608646 4 N dyz
206 0.599767 8 N dyz 212 -0.466871 8 N dyz
84 -0.367697 3 C dxz 139 0.300802 6 C pz
Vector 270 Occ=0.000000D+00 E= 4.962694D+00
MO Center= 1.1D+00, 1.9D-01, -6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.867450 6 C s 97 -3.813994 4 N s
194 -2.597442 8 N s 43 -1.850445 2 C s
39 -1.660418 2 C s 132 -1.641224 6 C s
192 1.421607 8 N py 165 -1.320887 7 O s
95 -1.281335 4 N py 112 -1.223439 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.985559D+00
MO Center= 7.9D-01, -6.7D-01, -6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.535882 8 N dyz 212 -1.223865 8 N dyz
109 0.625998 4 N dyz 204 -0.618843 8 N dxz
251 0.582989 10 C dyz 265 0.533832 11 O pz
261 -0.523632 11 O pz 210 0.496311 8 N dxz
257 0.432554 11 O pz 164 -0.420222 7 O pz
Vector 272 Occ=0.000000D+00 E= 4.994220D+00
MO Center= 1.1D+00, 8.5D-01, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.488063 4 N dyz 115 -1.277317 4 N dyz
164 0.765272 7 O pz 168 -0.697828 7 O pz
152 0.662495 6 C dxz 160 -0.631190 7 O pz
107 0.611541 4 N dxz 86 0.509795 3 C dyz
113 -0.505012 4 N dxz 261 0.347263 11 O pz
Vector 273 Occ=0.000000D+00 E= 5.045703D+00
MO Center= -1.0D+00, 1.3D+00, 8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.704052 8 N s 40 2.688246 2 C px
233 -2.294446 10 C s 66 2.183585 3 C py
97 2.138404 4 N s 37 1.679463 2 C py
64 -1.615451 3 C s 137 1.567416 6 C px
198 1.568753 8 N s 136 -1.456696 6 C s
Vector 274 Occ=0.000000D+00 E= 5.056590D+00
MO Center= -1.9D+00, -1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236350 1 C pz 22 -1.040168 1 C dyz
20 -0.824066 1 C dxz 303 0.794356 14 H s
293 -0.775306 13 H s 204 -0.684907 8 N dxz
298 0.632628 13 H pz 308 0.613329 14 H pz
210 0.608870 8 N dxz 113 -0.585949 4 N dxz
Vector 275 Occ=0.000000D+00 E= 5.073913D+00
MO Center= 3.6D-01, -5.7D-01, -3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.978782 11 O pz 107 0.851799 4 N dxz
113 -0.822410 4 N dxz 257 -0.782635 11 O pz
164 -0.770394 7 O pz 210 0.721021 8 N dxz
204 -0.712069 8 N dxz 240 -0.684137 10 C pz
265 -0.675535 11 O pz 160 0.617017 7 O pz
Vector 276 Occ=0.000000D+00 E= 5.089041D+00
MO Center= 2.1D+00, 3.4D-01, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.031927 4 N s 194 -2.502725 8 N s
138 -2.340304 6 C py 163 -1.241372 7 O py
198 -1.190874 8 N s 167 1.168827 7 O py
43 1.131906 2 C s 103 -1.053832 4 N py
64 -0.987474 3 C s 199 -0.990310 8 N px
Vector 277 Occ=0.000000D+00 E= 5.094599D+00
MO Center= 5.1D-01, -4.4D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.164128 8 N dxz 210 -1.149019 8 N dxz
154 -0.724282 6 C dyz 115 -0.693327 4 N dyz
261 0.695413 11 O pz 109 0.682000 4 N dyz
164 -0.626418 7 O pz 113 0.620557 4 N dxz
249 -0.611930 10 C dxz 107 -0.588849 4 N dxz
Vector 278 Occ=0.000000D+00 E= 5.123762D+00
MO Center= 7.5D-01, -3.3D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.091782 8 N dyz 206 1.041505 8 N dyz
152 -0.793034 6 C dxz 261 0.789834 11 O pz
164 0.773363 7 O pz 113 0.746991 4 N dxz
107 -0.740793 4 N dxz 115 0.732552 4 N dyz
109 -0.652157 4 N dyz 55 -0.628058 2 C dxz
Vector 279 Occ=0.000000D+00 E= 5.164225D+00
MO Center= -1.5D+00, -2.7D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.887788 8 N s 43 3.216298 2 C s
233 -2.893006 10 C s 14 -2.410736 1 C s
54 2.268588 2 C dxy 44 -2.009827 2 C px
237 -1.781580 10 C s 39 -1.530469 2 C s
234 -1.450521 10 C px 8 1.357365 1 C py
Vector 280 Occ=0.000000D+00 E= 5.217823D+00
MO Center= -1.2D+00, -4.1D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.929236 8 N s 56 2.160854 2 C dyy
248 1.635947 10 C dxy 53 -1.501324 2 C dxx
234 -1.506806 10 C px 209 1.297734 8 N dxy
39 -1.183531 2 C s 41 1.166593 2 C py
82 -1.158027 3 C dxx 247 -1.141702 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.351997D+00
MO Center= 4.1D-01, 5.3D-01, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.000588 4 N s 68 2.804239 3 C s
14 2.330723 1 C s 54 2.207071 2 C dxy
112 2.044415 4 N dxy 209 1.874139 8 N dxy
140 -1.720633 6 C s 43 -1.626178 2 C s
230 -1.418180 10 C px 138 1.380432 6 C py
Vector 282 Occ=0.000000D+00 E= 5.385172D+00
MO Center= 6.1D-01, 3.4D-01, -3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.911319 1 C s 68 -2.802015 3 C s
112 2.626949 4 N dxy 40 2.432048 2 C px
136 -2.293314 6 C s 39 2.126792 2 C s
83 1.984981 3 C dxy 194 1.784702 8 N s
43 -1.648345 2 C s 140 -1.647003 6 C s
Vector 283 Occ=0.000000D+00 E= 5.448022D+00
MO Center= 6.3D-01, 5.1D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.130257 4 N s 14 -3.455010 1 C s
233 -3.420479 10 C s 43 2.935248 2 C s
40 2.113789 2 C px 85 -1.903471 3 C dyy
65 1.848124 3 C px 94 1.657985 4 N px
140 1.596681 6 C s 313 1.546605 15 H s
Vector 284 Occ=0.000000D+00 E= 5.506977D+00
MO Center= 8.8D-01, 4.1D-01, -5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.873428 3 C s 111 2.133656 4 N dxx
140 -2.022904 6 C s 82 -1.940226 3 C dxx
64 -1.812397 3 C s 14 1.560590 1 C s
112 -1.564265 4 N dxy 209 -1.565492 8 N dxy
119 -1.514367 5 H s 39 -1.469512 2 C s
Vector 285 Occ=0.000000D+00 E= 5.548215D+00
MO Center= 9.9D-01, -2.3D-01, -6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.429638 4 N s 194 3.288736 8 N s
233 3.121255 10 C s 153 -2.737866 6 C dyy
14 2.581781 1 C s 43 -2.499026 2 C s
229 -2.186295 10 C s 64 -2.154887 3 C s
132 -2.030866 6 C s 208 1.994310 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608164D+00
MO Center= 6.0D-01, -1.2D-01, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.027702 4 N s 198 3.817779 8 N s
101 -3.011128 4 N s 215 2.407661 9 H s
194 -2.251433 8 N s 234 -2.133911 10 C px
118 -2.097887 5 H s 54 1.970610 2 C dxy
41 1.853586 2 C py 85 -1.839580 3 C dyy
Vector 287 Occ=0.000000D+00 E= 5.758576D+00
MO Center= 8.0D-01, -1.6D-02, -5.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.515497 6 C dxy 41 3.185193 2 C py
68 -3.023279 3 C s 138 -2.860776 6 C py
234 -2.586440 10 C px 101 2.527635 4 N s
195 -2.312260 8 N px 233 2.202443 10 C s
209 -2.148644 8 N dxy 248 -2.083425 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.911603D+00
MO Center= 1.1D+00, 2.7D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.778618 4 N s 151 1.790055 6 C dxy
83 1.661507 3 C dxy 119 -1.432377 5 H s
216 1.418317 9 H s 138 -1.393758 6 C py
112 1.341553 4 N dxy 194 -1.339943 8 N s
209 1.333000 8 N dxy 118 -1.248936 5 H s
Vector 289 Occ=0.000000D+00 E= 6.036020D+00
MO Center= 9.1D-01, 1.9D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -3.051647 8 N dxy 83 2.936261 3 C dxy
248 -2.753314 10 C dxy 112 2.708504 4 N dxy
150 -1.990304 6 C dxx 53 1.874839 2 C dxx
153 1.818038 6 C dyy 313 1.765355 15 H s
56 -1.645209 2 C dyy 165 1.637129 7 O s
Vector 290 Occ=0.000000D+00 E= 6.387938D+00
MO Center= 1.5D-01, -1.2D+00, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.212173 8 N s 248 -2.828844 10 C dxy
39 2.754997 2 C s 40 2.547671 2 C px
150 -2.543301 6 C dxx 97 2.467602 4 N s
250 -2.430393 10 C dyy 231 2.033263 10 C py
260 1.902578 11 O py 68 -1.871083 3 C s
Vector 291 Occ=0.000000D+00 E= 6.454350D+00
MO Center= 1.5D+00, -3.1D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.818201 6 C px 150 2.529003 6 C dxx
97 -2.339802 4 N s 162 2.112995 7 O px
231 1.705375 10 C py 179 -1.588396 7 O dxx
132 1.484615 6 C s 43 1.398507 2 C s
166 1.224080 7 O px 260 1.203389 11 O py
Vector 292 Occ=0.000000D+00 E= 6.820028D+00
MO Center= 1.0D+00, -8.4D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.420306 7 O dyz 272 -1.231114 11 O dxz
183 -0.750287 7 O dyz 278 0.647968 11 O dxz
274 0.539100 11 O dyz 154 0.398511 6 C dyz
249 -0.337193 10 C dxz 280 -0.284304 11 O dyz
197 0.205978 8 N pz 57 0.203843 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.838271D+00
MO Center= 8.3D-01, -9.6D-01, -6.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.350535 7 O dyz 272 1.257654 11 O dxz
183 -0.732905 7 O dyz 278 -0.682240 11 O dxz
274 -0.643177 11 O dyz 154 0.467569 6 C dyz
249 0.435259 10 C dxz 57 -0.353859 2 C dyz
280 0.344742 11 O dyz 210 0.339152 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.899964D+00
MO Center= 1.4D+00, -6.1D-01, -9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.675679 2 C s 68 -1.037469 3 C s
10 -0.997648 1 C s 150 -0.958639 6 C dxx
165 0.837186 7 O s 176 0.795718 7 O dyy
153 0.778613 6 C dyy 235 -0.740309 10 C py
178 -0.731075 7 O dzz 140 -0.717614 6 C s
Vector 295 Occ=0.000000D+00 E= 6.935752D+00
MO Center= 4.5D-01, -1.2D+00, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.765872 10 C dxy 10 -1.350091 1 C s
43 1.307932 2 C s 209 1.287487 8 N dxy
14 -1.220770 1 C s 56 1.175771 2 C dyy
150 1.089043 6 C dxx 233 1.078442 10 C s
165 -0.983853 7 O s 153 -0.968451 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.048894D+00
MO Center= 1.5D+00, -5.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.622396 7 O dxz 181 -1.177284 7 O dxz
274 1.037935 11 O dyz 280 -0.752586 11 O dyz
152 -0.700433 6 C dxz 272 0.557097 11 O dxz
251 -0.461114 10 C dyz 168 0.406456 7 O pz
278 -0.399550 11 O dxz 265 -0.294436 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.067282D+00
MO Center= 3.1D-01, -1.3D+00, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.497536 11 O dyz 175 -1.167723 7 O dxz
280 -1.105797 11 O dyz 181 0.866114 7 O dxz
251 -0.742684 10 C dyz 272 0.658084 11 O dxz
152 0.605319 6 C dxz 278 -0.489762 11 O dxz
55 0.455509 2 C dxz 265 -0.432964 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.319863D+00
MO Center= 1.3D+00, -6.5D-01, -9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.146323 7 O s 151 1.995467 6 C dxy
262 1.794964 11 O s 194 1.613686 8 N s
250 -1.599410 10 C dyy 14 -1.410960 1 C s
174 -1.382410 7 O dxy 180 1.367052 7 O dxy
68 -1.184351 3 C s 271 -1.135222 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.329957D+00
MO Center= 1.7D+00, -3.9D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.937738 11 O s 165 2.544303 7 O s
151 -2.328389 6 C dxy 97 1.720567 4 N s
250 -1.619752 10 C dyy 174 1.398179 7 O dxy
180 -1.393584 7 O dxy 166 -1.308360 7 O px
150 -1.281642 6 C dxx 153 -1.282290 6 C dyy
Vector 300 Occ=0.000000D+00 E= 7.340617D+00
MO Center= -4.8D-01, -1.8D+00, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.847570 11 O s 247 -2.068204 10 C dxx
39 1.911683 2 C s 248 -1.680426 10 C dxy
264 1.581724 11 O py 10 -1.551953 1 C s
43 -1.208163 2 C s 235 1.143784 10 C py
97 1.119401 4 N s 151 1.057002 6 C dxy
Vector 301 Occ=0.000000D+00 E= 7.378381D+00
MO Center= 1.1D+00, -7.5D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.964173 7 O s 262 -5.722058 11 O s
39 4.785676 2 C s 235 -3.628445 10 C py
137 -2.797491 6 C px 166 -2.636404 7 O px
150 -2.513255 6 C dxx 250 2.246224 10 C dyy
68 -2.087061 3 C s 264 -2.077829 11 O py
Vector 302 Occ=0.000000D+00 E= 8.653133D+00
MO Center= -8.4D-01, 7.6D-01, 6.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.075219 3 C s 35 4.997036 2 C s
14 4.653124 1 C s 43 -4.510324 2 C s
64 4.263931 3 C s 39 3.833509 2 C s
237 2.360097 10 C s 52 -2.247921 2 C dzz
47 -2.232935 2 C dxx 50 -2.222192 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.824483D+00
MO Center= 8.8D-01, -4.0D-02, -5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.116390 6 C s 132 4.535216 6 C s
233 -3.585054 10 C s 229 -3.249351 10 C s
68 2.666516 3 C s 150 -2.633089 6 C dxx
144 -2.525376 6 C dxx 149 -2.502521 6 C dzz
147 -2.473410 6 C dyy 155 -2.323312 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.826462D+00
MO Center= -2.5D+00, 2.3D-01, 1.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.306114 1 C s 6 6.337191 1 C s
43 -5.029805 2 C s 14 4.955375 1 C s
21 -3.098918 1 C dyy 23 -3.106509 1 C dzz
18 -3.060420 1 C dxx 27 -2.586121 1 C dyy
29 -2.492123 1 C dzz 24 -2.418456 1 C dxx
Vector 305 Occ=0.000000D+00 E= 8.851136D+00
MO Center= 1.8D-01, -2.0D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.242512 6 C s 233 6.182061 10 C s
229 4.048852 10 C s 43 -3.505666 2 C s
132 3.185013 6 C s 14 2.985494 1 C s
198 -2.514615 8 N s 68 -2.247413 3 C s
244 -2.187127 10 C dyy 241 -2.146277 10 C dxx
Vector 306 Occ=0.000000D+00 E= 8.970087D+00
MO Center= -9.3D-01, 3.9D-01, 6.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.775927 2 C s 68 -6.496149 3 C s
233 -5.815947 10 C s 35 3.804020 2 C s
10 -3.206603 1 C s 64 -3.123572 3 C s
43 -2.578880 2 C s 52 -2.149410 2 C dzz
47 -2.108313 2 C dxx 50 -2.117039 2 C dyy
Vector 307 Occ=0.000000D+00 E= 1.287008D+01
MO Center= 8.8D-01, 1.3D+00, -4.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.558792 4 N s 93 5.930675 4 N s
110 -3.203499 4 N dzz 111 -3.151276 4 N dxx
105 -3.134003 4 N dxx 108 -3.141585 4 N dyy
114 -3.111034 4 N dyy 116 -2.886677 4 N dzz
194 2.771286 8 N s 233 -2.417586 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289749D+01
MO Center= 9.0D-01, -7.7D-01, -6.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.813339 8 N s 190 5.926393 8 N s
207 -3.203389 8 N dzz 202 -3.144479 8 N dxx
211 -3.152542 8 N dyy 205 -3.131991 8 N dyy
208 -3.138993 8 N dxx 213 -2.908258 8 N dzz
68 -2.073853 3 C s 101 1.896034 4 N s
Vector 309 Occ=0.000000D+00 E= 1.784569D+01
MO Center= 2.7D+00, 1.6D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.620863 7 O s 161 7.290163 7 O s
173 -3.230598 7 O dxx 176 -3.215809 7 O dyy
178 -3.227999 7 O dzz 182 -2.816354 7 O dyy
184 -2.781789 7 O dzz 179 -2.677715 7 O dxx
43 2.586225 2 C s 137 -2.268335 6 C px
Vector 310 Occ=0.000000D+00 E= 1.789409D+01
MO Center= -7.9D-01, -2.0D+00, 3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.206425 11 O s 258 7.177586 11 O s
273 -3.237721 11 O dyy 270 -3.221274 11 O dxx
275 -3.225210 11 O dzz 235 2.901736 10 C py
276 -2.867579 11 O dxx 281 -2.867660 11 O dzz
279 -2.754754 11 O dyy 39 -2.643441 2 C s
Vector 311 Occ=0.000000D+00 E= 3.546991D+01
MO Center= -9.2D-01, 5.5D-01, 6.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.853585 2 C s 14 6.765388 1 C s
68 5.394445 3 C s 39 4.929417 2 C s
35 4.687904 2 C s 136 3.854650 6 C s
64 3.553308 3 C s 237 3.492224 10 C s
233 3.414888 10 C s 31 -3.361198 2 C s
Vector 312 Occ=0.000000D+00 E= 3.563616D+01
MO Center= -2.2D+00, 2.3D-01, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.730000 1 C s 6 5.416978 1 C s
39 -4.955576 2 C s 2 -4.239171 1 C s
136 -3.992885 6 C s 14 3.002284 1 C s
27 -2.835043 1 C dyy 29 -2.640494 1 C dzz
21 -2.602418 1 C dyy 23 -2.615114 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598671D+01
MO Center= -4.7D-01, 1.8D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.065535 10 C s 68 -4.782617 3 C s
229 3.769095 10 C s 43 -3.660994 2 C s
14 3.611258 1 C s 64 -3.519632 3 C s
136 3.183828 6 C s 225 -3.117269 10 C s
60 3.013861 3 C s 198 -2.626318 8 N s
Vector 314 Occ=0.000000D+00 E= 3.600279D+01
MO Center= 6.9D-01, -4.6D-02, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.456415 6 C s 233 -4.286940 10 C s
132 3.993968 6 C s 43 -3.904310 2 C s
128 -3.682905 6 C s 150 -2.980161 6 C dxx
153 -2.905981 6 C dyy 155 -2.747121 6 C dzz
229 -2.561764 10 C s 225 2.377531 10 C s
Vector 315 Occ=0.000000D+00 E= 3.638740D+01
MO Center= -3.3D-01, 2.6D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.623770 2 C s 233 -6.610827 10 C s
68 -5.638845 3 C s 136 -4.989892 6 C s
35 3.699845 2 C s 31 -2.856951 2 C s
43 -2.728399 2 C s 64 -2.608720 3 C s
132 -2.539080 6 C s 14 2.259006 1 C s
Vector 316 Occ=0.000000D+00 E= 5.151955D+01
MO Center= 8.9D-01, 5.2D-01, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.175079 4 N s 194 6.986085 8 N s
89 -3.543188 4 N s 93 3.277435 4 N s
136 -3.197168 6 C s 68 -3.130806 3 C s
111 -2.984527 4 N dxx 114 -2.919365 4 N dyy
186 -2.830593 8 N s 233 -2.843881 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198347D+01
MO Center= 8.9D-01, 1.6D-02, -5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.184497 8 N s 97 -5.218874 4 N s
186 -3.574531 8 N s 190 3.576366 8 N s
93 -3.168062 4 N s 89 2.858726 4 N s
101 2.834077 4 N s 208 -2.845343 8 N dxx
211 -2.798692 8 N dyy 198 -2.749357 8 N s
Vector 318 Occ=0.000000D+00 E= 6.758786D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.790450 7 O s 161 5.005617 7 O s
157 -4.262867 7 O s 43 2.917718 2 C s
156 2.650443 7 O s 182 -2.602697 7 O dyy
184 -2.570729 7 O dzz 137 -2.524835 6 C px
179 -2.504468 7 O dxx 194 -2.384129 8 N s
Vector 319 Occ=0.000000D+00 E= 6.781203D+01
MO Center= -8.2D-01, -2.0D+00, 3.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.477052 11 O s 258 4.915969 11 O s
254 -4.280470 11 O s 235 3.247529 10 C py
39 -3.056476 2 C s 276 -2.680612 11 O dxx
281 -2.674930 11 O dzz 253 2.654440 11 O s
279 -2.594567 11 O dyy 40 -2.348603 2 C px
center of mass
--------------
x = 0.12117307 y = -0.05591415 z = -0.00744744
moments of inertia (a.u.)
------------------
600.717655034784 -150.579668760204 80.566797258636
-150.579668760204 1252.903199032543 3.333714161545
80.566797258636 3.333714161545 1831.969158095516
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.713144 -0.691722 -0.691722 0.670301
1 0 1 0 1.601012 0.905592 0.905592 -0.210172
1 0 0 1 0.064956 0.017164 0.017164 0.030627
2 2 0 0 -45.784255 -363.722129 -363.722129 681.660004
2 1 1 0 -4.228493 -36.383218 -36.383218 68.537943
2 1 0 1 0.400032 22.289322 22.289322 -44.178612
2 0 2 0 -36.775043 -179.843946 -179.843946 322.912850
2 0 1 1 0.312352 0.617256 0.617256 -0.922161
2 0 0 2 -39.165900 -23.776322 -23.776322 8.386744
Saving state for dft with suffix hess
/home/bylaska/SNWC/tntjob_66266/dft-b3lyp-C5H6N2O2-66266.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 14034.9 date: Tue Dec 13 16:50:12 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51834E-06
Largest S eigenvalue : 7.96956E-06
Time after variat. SCF: 14000.7
Time prior to 1st pass: 14000.8
Resetting Diis
Total DFT energy = -454.294891040352
One electron energy = -1488.715613490918
Coulomb energy = 655.193506453120
Exchange-Corr. energy = -60.487229239308
Nuclear repulsion energy = 439.714445236753
Numeric. integr. density = 65.999949464421
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.108408 0.433236 0.343376 0.004904 -0.000103 0.000001
2 C -2.295390 0.507855 0.159964 0.000000 0.000000 0.000000
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 14377.7 date: Tue Dec 13 16:55:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52687E-06
Largest S eigenvalue : 8.06784E-06
Time after variat. SCF: 14340.5
Time prior to 1st pass: 14340.6
Resetting Diis
Total DFT energy = -454.294891847741
One electron energy = -1488.340780117524
Coulomb energy = 655.007758560927
Exchange-Corr. energy = -60.486566425920
Nuclear repulsion energy = 439.524696134777
Numeric. integr. density = 65.999947278357
Total iterative time = 245.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.128408 0.433236 0.343376 -0.004781 0.000116 -0.000058
2 C -2.295390 0.507855 0.159964 0.000000 0.000000 0.000000
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 14715.5 date: Tue Dec 13 17:01:33 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52201E-06
Largest S eigenvalue : 7.97582E-06
Time after variat. SCF: 14677.7
Time prior to 1st pass: 14677.7
Resetting Diis
Total DFT energy = -454.294887324687
One electron energy = -1488.506477630447
Coulomb energy = 655.089698578731
Exchange-Corr. energy = -60.486794341894
Nuclear repulsion energy = 439.608686068923
Numeric. integr. density = 65.999947827887
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.443236 0.343376 -0.000125 0.005886 -0.000004
2 C -2.295390 0.507855 0.159964 0.000000 0.000000 0.000000
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 15053.9 date: Tue Dec 13 17:07:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52319E-06
Largest S eigenvalue : 8.06393E-06
Time after variat. SCF: 15015.3
Time prior to 1st pass: 15015.3
Resetting Diis
Total DFT energy = -454.294887774375
One electron energy = -1488.548965855698
Coulomb energy = 655.111063848884
Exchange-Corr. energy = -60.486993815824
Nuclear repulsion energy = 439.630008048263
Numeric. integr. density = 65.999948717393
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.423236 0.343376 0.000081 -0.005787 -0.000027
2 C -2.295390 0.507855 0.159964 0.000000 0.000000 0.000000
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 15392.3 date: Tue Dec 13 17:12:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52249E-06
Largest S eigenvalue : 8.02321E-06
Time after variat. SCF: 15352.9
Time prior to 1st pass: 15352.9
Resetting Diis
Total DFT energy = -454.294889941580
One electron energy = -1488.515064569144
Coulomb energy = 655.094095245251
Exchange-Corr. energy = -60.486869032098
Nuclear repulsion energy = 439.612948414410
Numeric. integr. density = 65.999948154364
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.353376 0.000002 -0.000032 0.005380
2 C -2.295390 0.507855 0.159964 0.000000 0.000000 0.000000
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 15730.7 date: Tue Dec 13 17:18:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52330E-06
Largest S eigenvalue : 8.01773E-06
Time after variat. SCF: 15690.5
Time prior to 1st pass: 15690.5
Resetting Diis
Total DFT energy = -454.294889539094
One electron energy = -1488.540139679503
Coulomb energy = 655.106546555720
Exchange-Corr. energy = -60.486916304757
Nuclear repulsion energy = 439.625619889446
Numeric. integr. density = 65.999948338808
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.333376 -0.000041 -0.000057 -0.005419
2 C -2.295390 0.507855 0.159964 0.000000 0.000000 0.000000
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 16068.9 date: Tue Dec 13 17:24:06 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.47616E-06
Largest S eigenvalue : 7.99311E-06
Time after variat. SCF: 16028.1
Time prior to 1st pass: 16028.2
Resetting Diis
Total DFT energy = -454.294882464343
One electron energy = -1488.643476487822
Coulomb energy = 655.157924520213
Exchange-Corr. energy = -60.488107784122
Nuclear repulsion energy = 439.678777287389
Numeric. integr. density = 65.999945277239
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.002058 0.000024 0.000072
2 C -2.285390 0.507855 0.159964 0.006586 0.001148 -0.000331
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 16454.5 date: Tue Dec 13 17:30:32 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.56904E-06
Largest S eigenvalue : 8.04197E-06
Time after variat. SCF: 16413.1
Time prior to 1st pass: 16413.1
Resetting Diis
Total DFT energy = -454.294881613329
One electron energy = -1488.412786889172
Coulomb energy = 655.043184026703
Exchange-Corr. energy = -60.485702398489
Nuclear repulsion energy = 439.560423647630
Numeric. integr. density = 65.999951144272
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.002161 -0.000013 -0.000121
2 C -2.305390 0.507855 0.159964 -0.006719 -0.001261 0.000324
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 16840.1 date: Tue Dec 13 17:36:57 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.42448E-06
Largest S eigenvalue : 8.15576E-06
Time after variat. SCF: 16797.9
Time prior to 1st pass: 16797.9
Resetting Diis
Total DFT energy = -454.294883011789
One electron energy = -1488.497916642896
Coulomb energy = 655.085903278193
Exchange-Corr. energy = -60.487556910761
Nuclear repulsion energy = 439.604687263675
Numeric. integr. density = 65.999949055806
Total iterative time = 409.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000030 -0.000870 -0.000022
2 C -2.295390 0.517855 0.159964 0.001218 0.006809 -0.000023
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 17389.5 date: Tue Dec 13 17:46:07 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62246E-06
Largest S eigenvalue : 7.88297E-06
Time after variat. SCF: 17346.3
Time prior to 1st pass: 17346.3
Resetting Diis
Total DFT energy = -454.294881862393
One electron energy = -1488.558488432628
Coulomb energy = 655.115417470514
Exchange-Corr. energy = -60.486274746967
Nuclear repulsion energy = 439.634463846687
Numeric. integr. density = 65.999947544563
Total iterative time = 409.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000053 0.000880 -0.000021
2 C -2.295390 0.497855 0.159964 -0.001182 -0.006908 0.000006
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 17945.3 date: Tue Dec 13 17:55:23 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.53448E-06
Largest S eigenvalue : 8.03501E-06
Time after variat. SCF: 17898.6
Time prior to 1st pass: 17898.6
Resetting Diis
Total DFT energy = -454.294909466676
One electron energy = -1488.519129963132
Coulomb energy = 655.096110831237
Exchange-Corr. energy = -60.486808309144
Nuclear repulsion energy = 439.614917974363
Numeric. integr. density = 65.999948357685
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000101 0.000002 -0.000668
2 C -2.295390 0.507855 0.169964 -0.000382 -0.000080 0.001458
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 18331.1 date: Tue Dec 13 18:01:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52912E-06
Largest S eigenvalue : 8.03210E-06
Time after variat. SCF: 18283.5
Time prior to 1st pass: 18283.5
Resetting Diis
Total DFT energy = -454.294909381050
One electron energy = -1488.535202529318
Coulomb energy = 655.104121853500
Exchange-Corr. energy = -60.486962480949
Nuclear repulsion energy = 439.623133775718
Numeric. integr. density = 65.999948208189
Total iterative time = 245.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000077 0.000006 0.000627
2 C -2.295390 0.507855 0.149964 0.000303 -0.000054 -0.001467
3 C -0.935596 2.657225 0.096346 0.000000 0.000000 0.000000
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 18716.8 date: Tue Dec 13 18:08:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.56382E-06
Largest S eigenvalue : 8.04775E-06
Time after variat. SCF: 18668.3
Time prior to 1st pass: 18668.3
Resetting Diis
Total DFT energy = -454.294883617977
One electron energy = -1488.611578564647
Coulomb energy = 655.141066995559
Exchange-Corr. energy = -60.487129833049
Nuclear repulsion energy = 439.662757784159
Numeric. integr. density = 65.999947466386
Total iterative time = 409.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000192 -0.000266 -0.000011
2 C -2.295390 0.507855 0.159964 -0.002204 -0.001300 0.000084
3 C -0.925596 2.657225 0.096346 0.006658 0.000361 -0.000325
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 19295.5 date: Tue Dec 13 18:17:53 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.48148E-06
Largest S eigenvalue : 7.99228E-06
Time after variat. SCF: 19245.7
Time prior to 1st pass: 19245.7
Resetting Diis
Total DFT energy = -454.294883494932
One electron energy = -1488.445074180947
Coulomb energy = 655.060348151454
Exchange-Corr. energy = -60.486702257765
Nuclear repulsion energy = 439.576544792326
Numeric. integr. density = 65.999949024668
Total iterative time = 409.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000222 0.000277 -0.000033
2 C -2.295390 0.507855 0.159964 0.002140 0.001210 -0.000095
3 C -0.945596 2.657225 0.096346 -0.006602 -0.000475 0.000370
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 19873.5 date: Tue Dec 13 18:27:31 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.66001E-06
Largest S eigenvalue : 8.04353E-06
Time after variat. SCF: 19822.6
Time prior to 1st pass: 19822.6
Resetting Diis
Total DFT energy = -454.294873846749
One electron energy = -1488.345326020862
Coulomb energy = 655.012027392031
Exchange-Corr. energy = -60.485803349431
Nuclear repulsion energy = 439.524228131514
Numeric. integr. density = 65.999950080073
Total iterative time = 245.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000092 0.000044 -0.000014
2 C -2.295390 0.507855 0.159964 -0.001516 -0.003699 0.000055
3 C -0.935596 2.667225 0.096346 0.000391 0.008319 0.000085
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 20287.8 date: Tue Dec 13 18:34:25 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.38864E-06
Largest S eigenvalue : 7.99521E-06
Time after variat. SCF: 20236.0
Time prior to 1st pass: 20236.0
Resetting Diis
Total DFT energy = -454.294872734126
One electron energy = -1488.710710003357
Coulomb energy = 655.189065955817
Exchange-Corr. energy = -60.488015853288
Nuclear repulsion energy = 439.714787166702
Numeric. integr. density = 65.999946456717
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000119 -0.000033 -0.000029
2 C -2.295390 0.507855 0.159964 0.001516 0.003656 -0.000069
3 C -0.935596 2.647225 0.096346 -0.000574 -0.008415 -0.000025
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 20702.2 date: Tue Dec 13 18:41:20 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52704E-06
Largest S eigenvalue : 8.02095E-06
Time after variat. SCF: 20649.6
Time prior to 1st pass: 20649.6
Resetting Diis
Total DFT energy = -454.294909668949
One electron energy = -1488.519788788848
Coulomb energy = 655.096801986619
Exchange-Corr. energy = -60.486903804851
Nuclear repulsion energy = 439.614980938131
Numeric. integr. density = 65.999948296273
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000027 0.000025 -0.000032
2 C -2.295390 0.507855 0.159964 0.000053 -0.000021 -0.000589
3 C -0.935596 2.657225 0.106346 -0.000403 0.000007 0.001386
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 21116.6 date: Tue Dec 13 18:48:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52961E-06
Largest S eigenvalue : 8.02488E-06
Time after variat. SCF: 21063.1
Time prior to 1st pass: 21063.1
Resetting Diis
Total DFT energy = -454.294910188486
One electron energy = -1488.534744364520
Coulomb energy = 655.103596043546
Exchange-Corr. energy = -60.486866855786
Nuclear repulsion energy = 439.623104988273
Numeric. integr. density = 65.999948243126
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000005 -0.000015 -0.000011
2 C -2.295390 0.507855 0.159964 -0.000128 -0.000116 0.000579
3 C -0.935596 2.657225 0.086346 0.000349 -0.000096 -0.001335
4 N 1.661206 2.681368 -0.076291 0.000000 0.000000 0.000000
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 21533.6 date: Tue Dec 13 18:55:11 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52247E-06
Largest S eigenvalue : 8.05000E-06
Time after variat. SCF: 21476.7
Time prior to 1st pass: 21476.7
Resetting Diis
Total DFT energy = -454.294880213566
One electron energy = -1488.456379226769
Coulomb energy = 655.064677945660
Exchange-Corr. energy = -60.486966426105
Nuclear repulsion energy = 439.583787493648
Numeric. integr. density = 65.999949702405
Total iterative time = 409.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000035 -0.000039 -0.000018
2 C -2.295390 0.507855 0.159964 -0.000363 -0.000518 0.000018
3 C -0.935596 2.657225 0.096346 -0.002992 0.000084 0.000199
4 N 1.671206 2.681368 -0.076291 0.007323 0.001024 -0.000425
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 22138.4 date: Tue Dec 13 19:05:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52285E-06
Largest S eigenvalue : 7.98908E-06
Time after variat. SCF: 22080.2
Time prior to 1st pass: 22080.2
Resetting Diis
Total DFT energy = -454.294879306950
One electron energy = -1488.600397688732
Coulomb energy = 655.136820050495
Exchange-Corr. energy = -60.486865874699
Nuclear repulsion energy = 439.655564205985
Numeric. integr. density = 65.999947067668
Total iterative time = 409.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000010 0.000047 -0.000025
2 C -2.295390 0.507855 0.159964 0.000292 0.000397 -0.000028
3 C -0.935596 2.657225 0.096346 0.003043 -0.000177 -0.000156
4 N 1.651206 2.681368 -0.076291 -0.007460 -0.001088 0.000478
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 22743.2 date: Tue Dec 13 19:15:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.50908E-06
Largest S eigenvalue : 8.04333E-06
Time after variat. SCF: 22683.7
Time prior to 1st pass: 22683.7
Resetting Diis
Total DFT energy = -454.294876492039
One electron energy = -1488.307871365116
Coulomb energy = 654.989546704444
Exchange-Corr. energy = -60.485976613294
Nuclear repulsion energy = 439.509424781927
Numeric. integr. density = 65.999945646946
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000026 -0.000022 -0.000023
2 C -2.295390 0.507855 0.159964 -0.000457 0.000102 0.000023
3 C -0.935596 2.657225 0.096346 -0.000254 -0.001503 0.000028
4 N 1.661206 2.691368 -0.076291 0.001067 0.007829 0.000032
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 23183.7 date: Tue Dec 13 19:22:41 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.53590E-06
Largest S eigenvalue : 7.99594E-06
Time after variat. SCF: 23123.4
Time prior to 1st pass: 23123.5
Resetting Diis
Total DFT energy = -454.294875654487
One electron energy = -1488.748185990061
Coulomb energy = 655.211498842972
Exchange-Corr. energy = -60.487828581412
Nuclear repulsion energy = 439.729640074015
Numeric. integr. density = 65.999950906066
Total iterative time = 245.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000002 0.000030 -0.000020
2 C -2.295390 0.507855 0.159964 0.000384 -0.000231 -0.000033
3 C -0.935596 2.657225 0.096346 0.000190 0.001413 0.000024
4 N 1.661206 2.671368 -0.076291 -0.000978 -0.007863 0.000007
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 23624.1 date: Tue Dec 13 19:30:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52318E-06
Largest S eigenvalue : 8.02267E-06
Time after variat. SCF: 23563.1
Time prior to 1st pass: 23563.2
Resetting Diis
Total DFT energy = -454.294913705708
One electron energy = -1488.529087221986
Coulomb energy = 655.101065852630
Exchange-Corr. energy = -60.486846970394
Nuclear repulsion energy = 439.619954634042
Numeric. integr. density = 65.999948116211
Total iterative time = 243.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000021 0.000006 0.000074
2 C -2.295390 0.507855 0.159964 -0.000004 -0.000023 0.000086
3 C -0.935596 2.657225 0.096346 0.000120 -0.000070 -0.000351
4 N 1.661206 2.681368 -0.066291 -0.000500 -0.000010 0.000579
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 24062.6 date: Tue Dec 13 19:37:20 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52306E-06
Largest S eigenvalue : 8.02286E-06
Time after variat. SCF: 24000.8
Time prior to 1st pass: 24000.8
Resetting Diis
Total DFT energy = -454.294914196681
One electron energy = -1488.525312242270
Coulomb energy = 655.099298704359
Exchange-Corr. energy = -60.486933268837
Nuclear repulsion energy = 439.618032610067
Numeric. integr. density = 65.999948391802
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000003 0.000003 -0.000117
2 C -2.295390 0.507855 0.159964 -0.000068 -0.000106 -0.000096
3 C -0.935596 2.657225 0.096346 -0.000191 -0.000016 0.000405
4 N 1.661206 2.681368 -0.086291 0.000447 -0.000063 -0.000529
5 H 2.624573 4.319633 -0.124450 0.000000 0.000000 0.000000
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 24503.1 date: Tue Dec 13 19:44:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52364E-06
Largest S eigenvalue : 8.00587E-06
Time after variat. SCF: 24440.5
Time prior to 1st pass: 24440.5
Resetting Diis
Total DFT energy = -454.294907766721
One electron energy = -1488.501780198612
Coulomb energy = 655.087823859292
Exchange-Corr. energy = -60.485697681594
Nuclear repulsion energy = 439.604746254193
Numeric. integr. density = 65.999948262734
Total iterative time = 409.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000012 -0.000008 -0.000020
2 C -2.295390 0.507855 0.159964 -0.000084 -0.000025 0.000000
3 C -0.935596 2.657225 0.096346 -0.000147 -0.000357 0.000026
4 N 1.661206 2.681368 -0.076291 -0.001687 -0.001679 0.000115
5 H 2.634573 4.319633 -0.124450 0.001726 0.001820 -0.000134
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 25113.0 date: Tue Dec 13 19:54:50 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52160E-06
Largest S eigenvalue : 8.03305E-06
Time after variat. SCF: 25047.6
Time prior to 1st pass: 25047.6
Resetting Diis
Total DFT energy = -454.294908987538
One electron energy = -1488.553980191825
Coulomb energy = 655.113132211326
Exchange-Corr. energy = -60.488099671985
Nuclear repulsion energy = 439.634038664945
Numeric. integr. density = 65.999948212970
Total iterative time = 407.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000014 0.000016 -0.000023
2 C -2.295390 0.507855 0.159964 0.000013 -0.000101 -0.000010
3 C -0.935596 2.657225 0.096346 0.000086 0.000268 0.000026
4 N 1.661206 2.681368 -0.076291 0.001644 0.001647 -0.000069
5 H 2.614573 4.319633 -0.124450 -0.001604 -0.001675 0.000041
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 25720.7 date: Tue Dec 13 20:04:58 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52182E-06
Largest S eigenvalue : 8.01453E-06
Time after variat. SCF: 25653.0
Time prior to 1st pass: 25653.0
Resetting Diis
Total DFT energy = -454.294897261299
One electron energy = -1488.472991588721
Coulomb energy = 655.074042777320
Exchange-Corr. energy = -60.484869483643
Nuclear repulsion energy = 439.588921033745
Numeric. integr. density = 65.999948145775
Total iterative time = 409.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000012 0.000008 -0.000022
2 C -2.295390 0.507855 0.159964 -0.000016 -0.000035 -0.000006
3 C -0.935596 2.657225 0.096346 -0.000015 0.000042 0.000027
4 N 1.661206 2.681368 -0.076291 -0.001628 -0.003609 0.000095
5 H 2.624573 4.329633 -0.124450 0.001775 0.003787 -0.000126
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 26329.6 date: Tue Dec 13 20:15:07 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52339E-06
Largest S eigenvalue : 8.02454E-06
Time after variat. SCF: 26260.6
Time prior to 1st pass: 26260.6
Resetting Diis
Total DFT energy = -454.294898703359
One electron energy = -1488.583042569442
Coulomb energy = 655.127051108038
Exchange-Corr. energy = -60.488944351306
Nuclear repulsion energy = 439.650037109351
Numeric. integr. density = 65.999948281054
Total iterative time = 409.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000015 -0.000000 -0.000022
2 C -2.295390 0.507855 0.159964 -0.000056 -0.000092 -0.000004
3 C -0.935596 2.657225 0.096346 -0.000049 -0.000135 0.000026
4 N 1.661206 2.681368 -0.076291 0.001654 0.003638 -0.000051
5 H 2.624573 4.309633 -0.124450 -0.001720 -0.003702 0.000034
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 26938.4 date: Tue Dec 13 20:25:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52265E-06
Largest S eigenvalue : 8.02039E-06
Time after variat. SCF: 26868.3
Time prior to 1st pass: 26868.3
Resetting Diis
Total DFT energy = -454.294916625264
One electron energy = -1488.528915442683
Coulomb energy = 655.100968225254
Exchange-Corr. energy = -60.486955342860
Nuclear repulsion energy = 439.619985935025
Numeric. integr. density = 65.999948246046
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000012 0.000006 -0.000000
2 C -2.295390 0.507855 0.159964 -0.000029 -0.000063 0.000017
3 C -0.935596 2.657225 0.096346 -0.000011 -0.000018 -0.000046
4 N 1.661206 2.681368 -0.076291 0.000065 0.000029 -0.000031
5 H 2.624573 4.319633 -0.114450 -0.000024 0.000010 0.000064
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 27383.1 date: Tue Dec 13 20:32:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52275E-06
Largest S eigenvalue : 8.01968E-06
Time after variat. SCF: 27312.1
Time prior to 1st pass: 27312.1
Resetting Diis
Total DFT energy = -454.294915674568
One electron energy = -1488.526749512420
Coulomb energy = 655.099992595004
Exchange-Corr. energy = -60.486833547457
Nuclear repulsion energy = 439.618674790305
Numeric. integr. density = 65.999948258895
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000013 0.000003 -0.000043
2 C -2.295390 0.507855 0.159964 -0.000042 -0.000063 -0.000027
3 C -0.935596 2.657225 0.096346 -0.000049 -0.000069 0.000098
4 N 1.661206 2.681368 -0.076291 -0.000123 -0.000110 0.000081
5 H 2.624573 4.319633 -0.134450 0.000161 0.000186 -0.000161
6 C 3.127891 0.518335 -0.201509 0.000000 0.000000 0.000000
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 27827.5 date: Tue Dec 13 20:40:05 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52569E-06
Largest S eigenvalue : 8.01931E-06
Time after variat. SCF: 27755.8
Time prior to 1st pass: 27755.8
Resetting Diis
Total DFT energy = -454.294868141677
One electron energy = -1488.463808631556
Coulomb energy = 655.072413236940
Exchange-Corr. energy = -60.488159321235
Nuclear repulsion energy = 439.584686574174
Numeric. integr. density = 65.999948625206
Total iterative time = 409.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000011 0.000010 -0.000021
2 C -2.295390 0.507855 0.159964 -0.000017 -0.000021 -0.000005
3 C -0.935596 2.657225 0.096346 -0.000341 0.000251 0.000049
4 N 1.661206 2.681368 -0.076291 -0.001582 0.000376 0.000093
5 H 2.624573 4.319633 -0.124450 0.000280 -0.000111 -0.000065
6 C 3.137891 0.518335 -0.201509 0.009794 -0.000012 -0.000514
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 28448.1 date: Tue Dec 13 20:50:25 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51955E-06
Largest S eigenvalue : 8.01964E-06
Time after variat. SCF: 28375.6
Time prior to 1st pass: 28375.6
Resetting Diis
Total DFT energy = -454.294867747632
One electron energy = -1488.593548437480
Coulomb energy = 655.129376563873
Exchange-Corr. energy = -60.485705482161
Nuclear repulsion energy = 439.655009608136
Numeric. integr. density = 65.999947831623
Total iterative time = 409.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000015 -0.000001 -0.000022
2 C -2.295390 0.507855 0.159964 -0.000053 -0.000107 -0.000005
3 C -0.935596 2.657225 0.096346 0.000282 -0.000347 0.000003
4 N 1.661206 2.681368 -0.076291 0.001555 -0.000464 -0.000047
5 H 2.624573 4.319633 -0.124450 -0.000153 0.000286 -0.000030
6 C 3.117891 0.518335 -0.201509 -0.009703 -0.000282 0.000519
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 29070.7 date: Tue Dec 13 21:00:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52155E-06
Largest S eigenvalue : 8.01782E-06
Time after variat. SCF: 28995.6
Time prior to 1st pass: 28995.6
Resetting Diis
Total DFT energy = -454.294888626499
One electron energy = -1488.518375720074
Coulomb energy = 655.096705627820
Exchange-Corr. energy = -60.486905604091
Nuclear repulsion energy = 439.613687069846
Numeric. integr. density = 65.999947928715
Total iterative time = 409.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000007 -0.000049 -0.000023
2 C -2.295390 0.507855 0.159964 -0.000035 -0.000392 -0.000008
3 C -0.935596 2.657225 0.096346 0.000616 0.000191 -0.000014
4 N 1.661206 2.681368 -0.076291 0.000128 -0.002300 -0.000006
5 H 2.624573 4.319633 -0.124450 0.000243 -0.000154 -0.000063
6 C 3.127891 0.528335 -0.201509 0.000014 0.005772 0.000052
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 29690.8 date: Tue Dec 13 21:11:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52368E-06
Largest S eigenvalue : 8.02100E-06
Time after variat. SCF: 29615.7
Time prior to 1st pass: 29615.8
Resetting Diis
Total DFT energy = -454.294885515100
One electron energy = -1488.537495589723
Coulomb energy = 655.104308136412
Exchange-Corr. energy = -60.486918592189
Nuclear repulsion energy = 439.625220530401
Numeric. integr. density = 65.999948543624
Total iterative time = 409.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000018 0.000058 -0.000020
2 C -2.295390 0.507855 0.159964 -0.000038 0.000268 -0.000001
3 C -0.935596 2.657225 0.096346 -0.000678 -0.000285 0.000066
4 N 1.661206 2.681368 -0.076291 -0.000124 0.002180 0.000050
5 H 2.624573 4.319633 -0.124450 -0.000115 0.000324 -0.000033
6 C 3.127891 0.508335 -0.201509 -0.000271 -0.006078 -0.000021
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 30310.4 date: Tue Dec 13 21:21:28 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52276E-06
Largest S eigenvalue : 8.01945E-06
Time after variat. SCF: 30235.5
Time prior to 1st pass: 30235.5
Resetting Diis
Total DFT energy = -454.294906124903
One electron energy = -1488.531054369322
Coulomb energy = 655.101890629993
Exchange-Corr. energy = -60.486927806412
Nuclear repulsion energy = 439.621185420838
Numeric. integr. density = 65.999948235750
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000011 0.000006 -0.000022
2 C -2.295390 0.507855 0.159964 -0.000024 -0.000065 0.000003
3 C -0.935596 2.657225 0.096346 0.000025 -0.000063 -0.000007
4 N 1.661206 2.681368 -0.076291 0.000061 -0.000107 -0.000579
5 H 2.624573 4.319633 -0.124450 0.000037 0.000083 -0.000058
6 C 3.127891 0.518335 -0.191509 -0.000698 -0.000107 0.002109
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 30767.8 date: Tue Dec 13 21:29:05 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52293E-06
Largest S eigenvalue : 8.02063E-06
Time after variat. SCF: 30691.7
Time prior to 1st pass: 30691.8
Resetting Diis
Total DFT energy = -454.294906360461
One electron energy = -1488.522961393152
Coulomb energy = 655.098306576996
Exchange-Corr. energy = -60.486866152877
Nuclear repulsion energy = 439.616614608572
Numeric. integr. density = 65.999948287555
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000015 0.000003 -0.000021
2 C -2.295390 0.507855 0.159964 -0.000047 -0.000061 -0.000013
3 C -0.935596 2.657225 0.096346 -0.000092 -0.000029 0.000060
4 N 1.661206 2.681368 -0.076291 -0.000105 0.000052 0.000628
5 H 2.624573 4.319633 -0.124450 0.000090 0.000094 -0.000037
6 C 3.127891 0.518335 -0.211509 0.000550 -0.000196 -0.002084
7 O 5.415269 0.561041 -0.354687 0.000000 0.000000 0.000000
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 31224.3 date: Tue Dec 13 21:36:42 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52245E-06
Largest S eigenvalue : 8.01772E-06
Time after variat. SCF: 31147.8
Time prior to 1st pass: 31147.8
Resetting Diis
Total DFT energy = -454.294877287325
One electron energy = -1488.148145405401
Coulomb energy = 654.904373182454
Exchange-Corr. energy = -60.481945292634
Nuclear repulsion energy = 439.430840228255
Numeric. integr. density = 65.999948365619
Total iterative time = 409.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000007 -0.000004 -0.000022
2 C -2.295390 0.507855 0.159964 -0.000043 -0.000045 -0.000005
3 C -0.935596 2.657225 0.096346 -0.000014 -0.000011 0.000028
4 N 1.661206 2.681368 -0.076291 -0.000683 0.000374 0.000087
5 H 2.624573 4.319633 -0.124450 0.000036 0.000080 -0.000049
6 C 3.127891 0.518335 -0.201509 -0.006456 -0.000261 0.000384
7 O 5.425269 0.561041 -0.354687 0.007797 0.000127 -0.000494
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 31849.1 date: Tue Dec 13 21:47:06 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52280E-06
Largest S eigenvalue : 8.02117E-06
Time after variat. SCF: 31771.9
Time prior to 1st pass: 31771.9
Resetting Diis
Total DFT energy = -454.294877334322
One electron energy = -1488.909595021943
Coulomb energy = 655.297613857012
Exchange-Corr. energy = -60.491914981146
Nuclear repulsion energy = 439.809018811754
Numeric. integr. density = 65.999948073557
Total iterative time = 409.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000019 0.000013 -0.000021
2 C -2.295390 0.507855 0.159964 -0.000028 -0.000081 -0.000005
3 C -0.935596 2.657225 0.096346 -0.000050 -0.000082 0.000024
4 N 1.661206 2.681368 -0.076291 0.000647 -0.000439 -0.000040
5 H 2.624573 4.319633 -0.124450 0.000091 0.000096 -0.000047
6 C 3.127891 0.518335 -0.201509 0.006592 -0.000032 -0.000382
7 O 5.405269 0.561041 -0.354687 -0.007959 -0.000092 0.000511
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 32477.8 date: Tue Dec 13 21:57:35 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52204E-06
Largest S eigenvalue : 8.02005E-06
Time after variat. SCF: 32397.0
Time prior to 1st pass: 32397.0
Resetting Diis
Total DFT energy = -454.294911373118
One electron energy = -1488.512787517425
Coulomb energy = 655.092348889785
Exchange-Corr. energy = -60.486820641063
Nuclear repulsion energy = 439.612347895586
Numeric. integr. density = 65.999947889425
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000028 0.000014 -0.000022
2 C -2.295390 0.507855 0.159964 -0.000048 -0.000010 -0.000004
3 C -0.935596 2.657225 0.096346 -0.000204 -0.000155 0.000036
4 N 1.661206 2.681368 -0.076291 0.000645 0.000047 -0.000022
5 H 2.624573 4.319633 -0.124450 0.000045 0.000161 -0.000045
6 C 3.127891 0.518335 -0.201509 -0.000180 -0.001295 0.000015
7 O 5.415269 0.571041 -0.354687 0.000189 0.001013 -0.000004
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 32939.0 date: Tue Dec 13 22:05:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52323E-06
Largest S eigenvalue : 8.01885E-06
Time after variat. SCF: 32857.8
Time prior to 1st pass: 32857.8
Resetting Diis
Total DFT energy = -454.294911902630
One electron energy = -1488.542155987680
Coulomb energy = 655.108229909643
Exchange-Corr. energy = -60.486984254021
Nuclear repulsion energy = 439.625998429427
Numeric. integr. density = 65.999948672786
Total iterative time = 245.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000002 -0.000005 -0.000021
2 C -2.295390 0.507855 0.159964 -0.000023 -0.000116 -0.000006
3 C -0.935596 2.657225 0.096346 0.000142 0.000064 0.000016
4 N 1.661206 2.681368 -0.076291 -0.000684 -0.000110 0.000070
5 H 2.624573 4.319633 -0.124450 0.000080 0.000015 -0.000050
6 C 3.127891 0.518335 -0.201509 0.000013 0.000993 0.000010
7 O 5.415269 0.551041 -0.354687 -0.000043 -0.000968 -0.000004
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 33400.1 date: Tue Dec 13 22:12:57 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52263E-06
Largest S eigenvalue : 8.01959E-06
Time after variat. SCF: 33318.3
Time prior to 1st pass: 33318.4
Resetting Diis
Total DFT energy = -454.294914654185
One electron energy = -1488.552122569224
Coulomb energy = 655.112596295874
Exchange-Corr. energy = -60.487104941092
Nuclear repulsion energy = 439.631716560257
Numeric. integr. density = 65.999948280680
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000011 0.000005 -0.000029
2 C -2.295390 0.507855 0.159964 -0.000046 -0.000067 -0.000015
3 C -0.935596 2.657225 0.096346 -0.000038 -0.000042 0.000074
4 N 1.661206 2.681368 -0.076291 0.000032 -0.000042 0.000222
5 H 2.624573 4.319633 -0.124450 0.000066 0.000097 -0.000084
6 C 3.127891 0.518335 -0.201509 0.000397 -0.000146 -0.000824
7 O 5.415269 0.561041 -0.344687 -0.000469 0.000020 0.000415
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 33861.3 date: Tue Dec 13 22:20:39 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52267E-06
Largest S eigenvalue : 8.01934E-06
Time after variat. SCF: 33779.0
Time prior to 1st pass: 33779.0
Resetting Diis
Total DFT energy = -454.294914560127
One electron energy = -1488.502523881013
Coulomb energy = 655.087824146244
Exchange-Corr. energy = -60.486696713045
Nuclear repulsion energy = 439.606481887687
Numeric. integr. density = 65.999948231180
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000015 0.000004 -0.000014
2 C -2.295390 0.507855 0.159964 -0.000025 -0.000059 0.000005
3 C -0.935596 2.657225 0.096346 -0.000023 -0.000048 -0.000022
4 N 1.661206 2.681368 -0.076291 -0.000076 -0.000020 -0.000174
5 H 2.624573 4.319633 -0.124450 0.000058 0.000079 -0.000011
6 C 3.127891 0.518335 -0.201509 -0.000559 -0.000155 0.000852
7 O 5.415269 0.561041 -0.364687 0.000619 0.000021 -0.000428
8 N 1.708166 -1.670772 -0.132826 0.000000 0.000000 0.000000
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 34322.5 date: Tue Dec 13 22:28:20 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.53829E-06
Largest S eigenvalue : 8.02162E-06
Time after variat. SCF: 34239.8
Time prior to 1st pass: 34239.8
Resetting Diis
Total DFT energy = -454.294883259948
One electron energy = -1488.421376809743
Coulomb energy = 655.047379891056
Exchange-Corr. energy = -60.486965092192
Nuclear repulsion energy = 439.566078750931
Numeric. integr. density = 65.999946960608
Total iterative time = 409.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000032 0.000050 -0.000020
2 C -2.295390 0.507855 0.159964 -0.000319 0.000180 0.000023
3 C -0.935596 2.657225 0.096346 -0.000269 -0.000099 0.000041
4 N 1.661206 2.681368 -0.076291 0.000372 -0.000041 0.000004
5 H 2.624573 4.319633 -0.124450 0.000032 0.000130 -0.000043
6 C 3.127891 0.518335 -0.201509 -0.001689 -0.000257 0.000081
7 O 5.415269 0.561041 -0.354687 -0.000616 -0.000662 0.000048
8 N 1.718166 -1.670772 -0.132826 0.006716 -0.000718 -0.000469
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 34950.3 date: Tue Dec 13 22:38:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.50702E-06
Largest S eigenvalue : 8.01727E-06
Time after variat. SCF: 34866.9
Time prior to 1st pass: 34866.9
Resetting Diis
Total DFT energy = -454.294882433318
One electron energy = -1488.635429199799
Coulomb energy = 655.154122990456
Exchange-Corr. energy = -60.486871582399
Nuclear repulsion energy = 439.673295358424
Numeric. integr. density = 65.999949571240
Total iterative time = 409.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000006 -0.000041 -0.000023
2 C -2.295390 0.507855 0.159964 0.000249 -0.000312 -0.000033
3 C -0.935596 2.657225 0.096346 0.000207 0.000008 0.000011
4 N 1.661206 2.681368 -0.076291 -0.000417 -0.000015 0.000044
5 H 2.624573 4.319633 -0.124450 0.000095 0.000045 -0.000053
6 C 3.127891 0.518335 -0.201509 0.001543 -0.000071 -0.000057
7 O 5.415269 0.561041 -0.354687 0.000732 0.000699 -0.000054
8 N 1.698166 -1.670772 -0.132826 -0.006842 0.000687 0.000372
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 35578.5 date: Tue Dec 13 22:49:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51126E-06
Largest S eigenvalue : 8.01823E-06
Time after variat. SCF: 35494.2
Time prior to 1st pass: 35494.2
Resetting Diis
Total DFT energy = -454.294874787379
One electron energy = -1488.696777550398
Coulomb energy = 655.184859856525
Exchange-Corr. energy = -60.487387997655
Nuclear repulsion energy = 439.704430904149
Numeric. integr. density = 65.999950311971
Total iterative time = 246.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000008 -0.000051 -0.000022
2 C -2.295390 0.507855 0.159964 0.000281 0.000160 -0.000024
3 C -0.935596 2.657225 0.096346 -0.000215 -0.000103 0.000038
4 N 1.661206 2.681368 -0.076291 0.000019 -0.000709 0.000012
5 H 2.624573 4.319633 -0.124450 0.000104 0.000046 -0.000051
6 C 3.127891 0.518335 -0.201509 -0.000585 -0.002526 0.000024
7 O 5.415269 0.561041 -0.354687 -0.000340 0.000053 0.000022
8 N 1.708166 -1.660772 -0.132826 -0.000617 0.007972 0.000070
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 36046.4 date: Tue Dec 13 22:57:04 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.53405E-06
Largest S eigenvalue : 8.02062E-06
Time after variat. SCF: 35958.6
Time prior to 1st pass: 35958.7
Resetting Diis
Total DFT energy = -454.294874810687
One electron energy = -1488.359266443904
Coulomb energy = 655.016168969414
Exchange-Corr. energy = -60.486426045497
Nuclear repulsion energy = 439.534648709299
Numeric. integr. density = 65.999946234570
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000018 0.000060 -0.000021
2 C -2.295390 0.507855 0.159964 -0.000352 -0.000283 0.000014
3 C -0.935596 2.657225 0.096346 0.000151 0.000012 0.000015
4 N 1.661206 2.681368 -0.076291 -0.000060 0.000636 0.000035
5 H 2.624573 4.319633 -0.124450 0.000022 0.000128 -0.000044
6 C 3.127891 0.518335 -0.201509 0.000401 0.002168 0.000001
7 O 5.415269 0.561041 -0.354687 0.000459 -0.000011 -0.000028
8 N 1.708166 -1.680772 -0.132826 0.000695 -0.008004 -0.000180
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 36511.0 date: Tue Dec 13 23:04:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52232E-06
Largest S eigenvalue : 8.01950E-06
Time after variat. SCF: 36422.3
Time prior to 1st pass: 36422.4
Resetting Diis
Total DFT energy = -454.294914101523
One electron energy = -1488.536524551743
Coulomb energy = 655.104879669511
Exchange-Corr. energy = -60.486912004152
Nuclear repulsion energy = 439.623642784861
Numeric. integr. density = 65.999948406340
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000018 -0.000002 0.000003
2 C -2.295390 0.507855 0.159964 0.000000 -0.000086 0.000083
3 C -0.935596 2.657225 0.096346 -0.000031 -0.000051 0.000028
4 N 1.661206 2.681368 -0.076291 -0.000047 -0.000030 0.000121
5 H 2.624573 4.319633 -0.124450 0.000071 0.000086 -0.000017
6 C 3.127891 0.518335 -0.201509 0.000013 -0.000149 -0.000556
7 O 5.415269 0.561041 -0.354687 0.000130 0.000064 0.000199
8 N 1.708166 -1.670772 -0.122826 -0.000467 0.000115 0.000576
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 36975.5 date: Tue Dec 13 23:12:33 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52719E-06
Largest S eigenvalue : 8.01964E-06
Time after variat. SCF: 36886.0
Time prior to 1st pass: 36886.0
Resetting Diis
Total DFT energy = -454.294913096639
One electron energy = -1488.517804563173
Coulomb energy = 655.095449857432
Exchange-Corr. energy = -60.486865681463
Nuclear repulsion energy = 439.614307290565
Numeric. integr. density = 65.999948169279
Total iterative time = 245.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000007 0.000010 -0.000046
2 C -2.295390 0.507855 0.159964 -0.000072 -0.000039 -0.000093
3 C -0.935596 2.657225 0.096346 -0.000030 -0.000036 0.000024
4 N 1.661206 2.681368 -0.076291 -0.000001 -0.000029 -0.000073
5 H 2.624573 4.319633 -0.124450 0.000055 0.000088 -0.000078
6 C 3.127891 0.518335 -0.201509 -0.000135 -0.000141 0.000577
7 O 5.415269 0.561041 -0.354687 -0.000008 -0.000022 -0.000205
8 N 1.708166 -1.670772 -0.142826 0.000413 -0.000117 -0.000675
9 H 2.693109 -3.303023 -0.215684 0.000000 0.000000 0.000000
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 37440.1 date: Tue Dec 13 23:20:17 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51539E-06
Largest S eigenvalue : 8.02762E-06
Time after variat. SCF: 37349.7
Time prior to 1st pass: 37349.7
Resetting Diis
Total DFT energy = -454.294907284999
One electron energy = -1488.499727646656
Coulomb energy = 655.089258426563
Exchange-Corr. energy = -60.485872223127
Nuclear repulsion energy = 439.601434158222
Numeric. integr. density = 65.999948100685
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000009 0.000020 -0.000021
2 C -2.295390 0.507855 0.159964 -0.000102 -0.000087 0.000002
3 C -0.935596 2.657225 0.096346 -0.000041 -0.000040 0.000026
4 N 1.661206 2.681368 -0.076291 -0.000060 -0.000061 0.000029
5 H 2.624573 4.319633 -0.124450 0.000074 0.000079 -0.000048
6 C 3.127891 0.518335 -0.201509 0.000191 -0.000316 -0.000009
7 O 5.415269 0.561041 -0.354687 0.000027 0.000046 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.001728 0.001602 0.000069
9 H 2.703109 -3.303023 -0.215684 0.001641 -0.001678 -0.000092
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 37905.3 date: Tue Dec 13 23:28:03 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52993E-06
Largest S eigenvalue : 8.01120E-06
Time after variat. SCF: 37814.1
Time prior to 1st pass: 37814.1
Resetting Diis
Total DFT energy = -454.294906324237
One electron energy = -1488.556137657128
Coulomb energy = 655.111782582680
Exchange-Corr. energy = -60.487919884279
Nuclear repulsion energy = 439.637368634490
Numeric. integr. density = 65.999948382328
Total iterative time = 245.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000016 -0.000011 -0.000022
2 C -2.295390 0.507855 0.159964 0.000030 -0.000041 -0.000012
3 C -0.935596 2.657225 0.096346 -0.000021 -0.000050 0.000026
4 N 1.661206 2.681368 -0.076291 0.000017 0.000001 0.000019
5 H 2.624573 4.319633 -0.124450 0.000052 0.000097 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000326 0.000018 0.000031
7 O 5.415269 0.561041 -0.354687 0.000096 -0.000005 -0.000003
8 N 1.708166 -1.670772 -0.132826 0.001686 -0.001646 -0.000172
9 H 2.683109 -3.303023 -0.215684 -0.001729 0.001823 0.000148
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 38370.2 date: Tue Dec 13 23:35:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52489E-06
Largest S eigenvalue : 8.02623E-06
Time after variat. SCF: 38278.1
Time prior to 1st pass: 38278.1
Resetting Diis
Total DFT energy = -454.294898157953
One electron energy = -1488.579760599824
Coulomb energy = 655.125432475582
Exchange-Corr. energy = -60.488922615793
Nuclear repulsion energy = 439.648352582082
Numeric. integr. density = 65.999948319286
Total iterative time = 409.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000011 0.000009 -0.000022
2 C -2.295390 0.507855 0.159964 -0.000054 -0.000054 -0.000004
3 C -0.935596 2.657225 0.096346 -0.000034 -0.000041 0.000026
4 N 1.661206 2.681368 -0.076291 -0.000071 -0.000055 0.000026
5 H 2.624573 4.319633 -0.124450 0.000070 0.000078 -0.000048
6 C 3.127891 0.518335 -0.201509 0.000118 -0.000382 -0.000004
7 O 5.415269 0.561041 -0.354687 0.000070 0.000066 -0.000003
8 N 1.708166 -1.670772 -0.132826 0.001630 -0.003490 -0.000197
9 H 2.693109 -3.293023 -0.215684 -0.001840 0.003663 0.000184
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 38999.2 date: Tue Dec 13 23:46:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52045E-06
Largest S eigenvalue : 8.01265E-06
Time after variat. SCF: 38906.2
Time prior to 1st pass: 38906.2
Resetting Diis
Total DFT energy = -454.294899601379
One electron energy = -1488.476247076788
Coulomb energy = 655.075646164834
Exchange-Corr. energy = -60.484890775721
Nuclear repulsion energy = 439.590592086296
Numeric. integr. density = 65.999948127077
Total iterative time = 409.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000014 -0.000000 -0.000022
2 C -2.295390 0.507855 0.159964 -0.000018 -0.000073 -0.000006
3 C -0.935596 2.657225 0.096346 -0.000030 -0.000050 0.000026
4 N 1.661206 2.681368 -0.076291 0.000027 -0.000005 0.000021
5 H 2.624573 4.319633 -0.124450 0.000056 0.000098 -0.000047
6 C 3.127891 0.518335 -0.201509 -0.000251 0.000080 0.000026
7 O 5.415269 0.561041 -0.354687 0.000054 -0.000023 -0.000004
8 N 1.708166 -1.670772 -0.132826 -0.001605 0.003390 0.000089
9 H 2.693109 -3.313023 -0.215684 0.001688 -0.003466 -0.000124
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 39630.5 date: Tue Dec 13 23:56:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52385E-06
Largest S eigenvalue : 8.01896E-06
Time after variat. SCF: 39534.2
Time prior to 1st pass: 39534.2
Resetting Diis
Total DFT energy = -454.294915603464
One electron energy = -1488.530198556591
Coulomb energy = 655.101422905561
Exchange-Corr. energy = -60.486981237907
Nuclear repulsion energy = 439.620841285473
Numeric. integr. density = 65.999948270398
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000013 0.000003 -0.000020
2 C -2.295390 0.507855 0.159964 -0.000029 -0.000063 0.000033
3 C -0.935596 2.657225 0.096346 -0.000032 -0.000046 0.000019
4 N 1.661206 2.681368 -0.076291 -0.000016 -0.000030 0.000062
5 H 2.624573 4.319633 -0.124450 0.000064 0.000089 -0.000037
6 C 3.127891 0.518335 -0.201509 -0.000098 -0.000155 0.000000
7 O 5.415269 0.561041 -0.354687 0.000067 0.000022 -0.000040
8 N 1.708166 -1.670772 -0.132826 0.000092 -0.000136 -0.000215
9 H 2.693109 -3.303023 -0.205684 -0.000161 0.000206 0.000193
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 40095.4 date: Wed Dec 14 00:04:33 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52206E-06
Largest S eigenvalue : 8.02037E-06
Time after variat. SCF: 39998.3
Time prior to 1st pass: 39998.4
Resetting Diis
Total DFT energy = -454.294916137755
One electron energy = -1488.525464990435
Coulomb energy = 655.099540136449
Exchange-Corr. energy = -60.486806324636
Nuclear repulsion energy = 439.617815040867
Numeric. integr. density = 65.999948231209
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000012 0.000005 -0.000023
2 C -2.295390 0.507855 0.159964 -0.000043 -0.000064 -0.000043
3 C -0.935596 2.657225 0.096346 -0.000031 -0.000043 0.000033
4 N 1.661206 2.681368 -0.076291 -0.000029 -0.000030 -0.000015
5 H 2.624573 4.319633 -0.124450 0.000063 0.000087 -0.000058
6 C 3.127891 0.518335 -0.201509 -0.000034 -0.000147 0.000022
7 O 5.415269 0.561041 -0.354687 0.000056 0.000020 0.000033
8 N 1.708166 -1.670772 -0.132826 -0.000149 0.000143 0.000117
9 H 2.693109 -3.303023 -0.225684 0.000088 -0.000113 -0.000142
10 C -0.929124 -1.895937 0.041801 0.000000 0.000000 0.000000
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 40560.5 date: Wed Dec 14 00:12:18 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52445E-06
Largest S eigenvalue : 8.05209E-06
Time after variat. SCF: 40462.6
Time prior to 1st pass: 40462.6
Resetting Diis
Total DFT energy = -454.294887025715
One electron energy = -1488.551868901308
Coulomb energy = 655.110122910815
Exchange-Corr. energy = -60.486501239551
Nuclear repulsion energy = 439.633360204329
Numeric. integr. density = 65.999951275403
Total iterative time = 409.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000190 0.000286 -0.000004
2 C -2.295390 0.507855 0.159964 -0.001503 0.000369 0.000042
3 C -0.935596 2.657225 0.096346 0.000529 -0.000125 -0.000010
4 N 1.661206 2.681368 -0.076291 -0.000370 0.000222 0.000047
5 H 2.624573 4.319633 -0.124450 0.000052 0.000108 -0.000047
6 C 3.127891 0.518335 -0.201509 -0.000250 -0.000994 0.000004
7 O 5.415269 0.561041 -0.354687 0.000208 0.000211 -0.000006
8 N 1.708166 -1.670772 -0.132826 -0.002154 0.000502 0.000064
9 H 2.693109 -3.303023 -0.215684 -0.000173 0.000077 0.000037
10 C -0.919124 -1.895937 0.041801 0.005880 0.001233 -0.000233
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 41190.8 date: Wed Dec 14 00:22:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52068E-06
Largest S eigenvalue : 7.98642E-06
Time after variat. SCF: 41091.8
Time prior to 1st pass: 41091.8
Resetting Diis
Total DFT energy = -454.294888845750
One electron energy = -1488.504420195031
Coulomb energy = 655.091107952179
Exchange-Corr. energy = -60.487323528528
Nuclear repulsion energy = 439.605746925631
Numeric. integr. density = 65.999945267434
Total iterative time = 409.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000218 -0.000278 -0.000040
2 C -2.295390 0.507855 0.159964 0.001434 -0.000511 -0.000053
3 C -0.935596 2.657225 0.096346 -0.000593 0.000035 0.000063
4 N 1.661206 2.681368 -0.076291 0.000328 -0.000282 0.000001
5 H 2.624573 4.319633 -0.124450 0.000075 0.000067 -0.000048
6 C 3.127891 0.518335 -0.201509 0.000111 0.000696 0.000019
7 O 5.415269 0.561041 -0.354687 -0.000084 -0.000170 -0.000001
8 N 1.708166 -1.670772 -0.132826 0.002011 -0.000528 -0.000159
9 H 2.693109 -3.303023 -0.215684 0.000085 0.000038 0.000018
10 C -0.939124 -1.895937 0.041801 -0.005625 -0.001183 0.000243
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 41820.8 date: Wed Dec 14 00:33:18 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51741E-06
Largest S eigenvalue : 7.87438E-06
Time after variat. SCF: 41720.7
Time prior to 1st pass: 41720.8
Resetting Diis
Total DFT energy = -454.294872342137
One electron energy = -1488.561905070154
Coulomb energy = 655.115707849865
Exchange-Corr. energy = -60.485236641194
Nuclear repulsion energy = 439.636561519347
Numeric. integr. density = 65.999947516695
Total iterative time = 409.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000112 0.000039 -0.000029
2 C -2.295390 0.507855 0.159964 0.000538 -0.001573 -0.000051
3 C -0.935596 2.657225 0.096346 -0.000258 -0.000553 0.000035
4 N 1.661206 2.681368 -0.076291 0.000285 -0.000130 0.000003
5 H 2.624573 4.319633 -0.124450 0.000061 0.000066 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000391 0.000215 0.000039
7 O 5.415269 0.561041 -0.354687 0.000068 -0.000072 -0.000006
8 N 1.708166 -1.670772 -0.132826 0.000140 -0.001454 -0.000072
9 H 2.693109 -3.303023 -0.215684 0.000320 0.000155 0.000004
10 C -0.929124 -1.885937 0.041801 0.001223 0.008809 0.000004
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 42451.7 date: Wed Dec 14 00:43:49 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52778E-06
Largest S eigenvalue : 8.16463E-06
Time after variat. SCF: 42350.4
Time prior to 1st pass: 42350.4
Resetting Diis
Total DFT energy = -454.294872634588
One electron energy = -1488.495061609211
Coulomb energy = 655.085916878125
Exchange-Corr. energy = -60.488616703599
Nuclear repulsion energy = 439.602888800097
Numeric. integr. density = 65.999949076061
Total iterative time = 409.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000086 -0.000030 -0.000014
2 C -2.295390 0.507855 0.159964 -0.000578 0.001394 0.000038
3 C -0.935596 2.657225 0.096346 0.000194 0.000453 0.000017
4 N 1.661206 2.681368 -0.076291 -0.000326 0.000068 0.000045
5 H 2.624573 4.319633 -0.124450 0.000065 0.000109 -0.000048
6 C 3.127891 0.518335 -0.201509 0.000254 -0.000511 -0.000016
7 O 5.415269 0.561041 -0.354687 0.000055 0.000113 -0.000001
8 N 1.708166 -1.670772 -0.132826 -0.000181 0.001440 -0.000029
9 H 2.693109 -3.303023 -0.215684 -0.000406 -0.000042 0.000051
10 C -0.929124 -1.905937 0.041801 -0.001205 -0.008882 0.000019
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 43083.9 date: Wed Dec 14 00:54:21 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52385E-06
Largest S eigenvalue : 8.02150E-06
Time after variat. SCF: 42980.0
Time prior to 1st pass: 42980.0
Resetting Diis
Total DFT energy = -454.294906530019
One electron energy = -1488.525945203728
Coulomb energy = 655.099684077597
Exchange-Corr. energy = -60.486875519803
Nuclear repulsion energy = 439.618230115915
Numeric. integr. density = 65.999948074035
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000039 -0.000020 -0.000001
2 C -2.295390 0.507855 0.159964 0.000000 -0.000104 -0.000837
3 C -0.935596 2.657225 0.096346 -0.000098 -0.000060 0.000064
4 N 1.661206 2.681368 -0.076291 0.000012 -0.000039 -0.000027
5 H 2.624573 4.319633 -0.124450 0.000071 0.000097 -0.000054
6 C 3.127891 0.518335 -0.201509 -0.000010 -0.000069 -0.000131
7 O 5.415269 0.561041 -0.354687 0.000045 0.000004 0.000068
8 N 1.708166 -1.670772 -0.132826 0.000093 -0.000062 -0.000567
9 H 2.693109 -3.303023 -0.215684 -0.000019 0.000041 0.000036
10 C -0.929124 -1.895937 0.051801 -0.000222 -0.000009 0.002038
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 43550.8 date: Wed Dec 14 01:02:08 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52339E-06
Largest S eigenvalue : 8.02627E-06
Time after variat. SCF: 43445.6
Time prior to 1st pass: 43445.6
Resetting Diis
Total DFT energy = -454.294906674628
One electron energy = -1488.528122027825
Coulomb energy = 655.100520107685
Exchange-Corr. energy = -60.486920994646
Nuclear repulsion energy = 439.619616240158
Numeric. integr. density = 65.999948439153
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000012 0.000030 -0.000042
2 C -2.295390 0.507855 0.159964 -0.000069 -0.000022 0.000827
3 C -0.935596 2.657225 0.096346 0.000035 -0.000034 -0.000011
4 N 1.661206 2.681368 -0.076291 -0.000058 -0.000021 0.000074
5 H 2.624573 4.319633 -0.124450 0.000055 0.000077 -0.000041
6 C 3.127891 0.518335 -0.201509 -0.000118 -0.000228 0.000153
7 O 5.415269 0.561041 -0.354687 0.000072 0.000037 -0.000074
8 N 1.708166 -1.670772 -0.132826 -0.000141 0.000045 0.000465
9 H 2.693109 -3.303023 -0.215684 -0.000065 0.000072 0.000018
10 C -0.929124 -1.895937 0.031801 0.000390 0.000096 -0.002023
11 O -1.910481 -3.974637 0.085437 0.000000 0.000000 0.000000
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 44016.2 date: Wed Dec 14 01:09:54 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52746E-06
Largest S eigenvalue : 8.00302E-06
Time after variat. SCF: 43911.1
Time prior to 1st pass: 43911.1
Resetting Diis
Total DFT energy = -454.294905022885
One electron energy = -1488.675560433685
Coulomb energy = 655.176766972522
Exchange-Corr. energy = -60.489051074523
Nuclear repulsion energy = 439.692939512802
Numeric. integr. density = 65.999948706777
Total iterative time = 409.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000013 0.000021 -0.000022
2 C -2.295390 0.507855 0.159964 0.000163 -0.000069 -0.000003
3 C -0.935596 2.657225 0.096346 -0.000097 0.000018 0.000033
4 N 1.661206 2.681368 -0.076291 0.000018 -0.000113 0.000020
5 H 2.624573 4.319633 -0.124450 0.000068 0.000086 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000055 0.000084 0.000018
7 O 5.415269 0.561041 -0.354687 -0.000008 -0.000047 -0.000000
8 N 1.708166 -1.670772 -0.132826 -0.000595 -0.000816 -0.000008
9 H 2.693109 -3.303023 -0.215684 0.000013 0.000053 0.000020
10 C -0.929124 -1.895937 0.041801 -0.001854 -0.002026 0.000066
11 O -1.900481 -3.974637 0.085437 0.002306 0.002764 -0.000072
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 44645.6 date: Wed Dec 14 01:20:23 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51779E-06
Largest S eigenvalue : 8.03570E-06
Time after variat. SCF: 44540.8
Time prior to 1st pass: 44540.8
Resetting Diis
Total DFT energy = -454.294905624823
One electron energy = -1488.379967744299
Coulomb energy = 655.024074542858
Exchange-Corr. energy = -60.484745944660
Nuclear repulsion energy = 439.545733521279
Numeric. integr. density = 65.999947794816
Total iterative time = 409.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000013 -0.000013 -0.000021
2 C -2.295390 0.507855 0.159964 -0.000233 -0.000055 -0.000007
3 C -0.935596 2.657225 0.096346 0.000033 -0.000108 0.000019
4 N 1.661206 2.681368 -0.076291 -0.000062 0.000052 0.000027
5 H 2.624573 4.319633 -0.124450 0.000058 0.000090 -0.000047
6 C 3.127891 0.518335 -0.201509 -0.000082 -0.000384 0.000005
7 O 5.415269 0.561041 -0.354687 0.000132 0.000088 -0.000006
8 N 1.708166 -1.670772 -0.132826 0.000545 0.000794 -0.000093
9 H 2.693109 -3.303023 -0.215684 -0.000098 0.000059 0.000034
10 C -0.929124 -1.895937 0.041801 0.002006 0.002043 -0.000049
11 O -1.920481 -3.974637 0.085437 -0.002247 -0.002595 0.000131
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 45275.0 date: Wed Dec 14 01:30:52 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51912E-06
Largest S eigenvalue : 8.03102E-06
Time after variat. SCF: 45170.3
Time prior to 1st pass: 45170.4
Resetting Diis
Total DFT energy = -454.294883202433
One electron energy = -1488.874890569096
Coulomb energy = 655.278864069473
Exchange-Corr. energy = -60.491366945606
Nuclear repulsion energy = 439.792510242796
Numeric. integr. density = 65.999947957297
Total iterative time = 409.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000035 0.000022 -0.000018
2 C -2.295390 0.507855 0.159964 -0.000213 -0.000829 -0.000004
3 C -0.935596 2.657225 0.096346 0.000162 -0.000017 0.000013
4 N 1.661206 2.681368 -0.076291 -0.000137 -0.000028 0.000031
5 H 2.624573 4.319633 -0.124450 0.000068 0.000102 -0.000048
6 C 3.127891 0.518335 -0.201509 0.000011 -0.000128 0.000005
7 O 5.415269 0.561041 -0.354687 -0.000006 0.000008 0.000001
8 N 1.708166 -1.670772 -0.132826 -0.000588 -0.000146 -0.000016
9 H 2.693109 -3.303023 -0.215684 -0.000075 0.000035 0.000029
10 C -0.929124 -1.895937 0.041801 -0.001952 -0.005732 0.000090
11 O -1.910481 -3.964637 0.085437 0.002767 0.006690 -0.000086
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 45904.4 date: Wed Dec 14 01:41:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52613E-06
Largest S eigenvalue : 8.00780E-06
Time after variat. SCF: 45800.0
Time prior to 1st pass: 45800.0
Resetting Diis
Total DFT energy = -454.294884984490
One electron energy = -1488.182250566182
Coulomb energy = 654.922804247754
Exchange-Corr. energy = -60.482477844567
Nuclear repulsion energy = 439.447039178505
Numeric. integr. density = 65.999948501914
Total iterative time = 409.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000061 -0.000013 -0.000025
2 C -2.295390 0.507855 0.159964 0.000138 0.000692 -0.000006
3 C -0.935596 2.657225 0.096346 -0.000224 -0.000075 0.000039
4 N 1.661206 2.681368 -0.076291 0.000093 -0.000033 0.000016
5 H 2.624573 4.319633 -0.124450 0.000058 0.000074 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000147 -0.000173 0.000017
7 O 5.415269 0.561041 -0.354687 0.000129 0.000034 -0.000008
8 N 1.708166 -1.670772 -0.132826 0.000540 0.000134 -0.000085
9 H 2.693109 -3.303023 -0.215684 -0.000009 0.000078 0.000025
10 C -0.929124 -1.895937 0.041801 0.002002 0.005595 -0.000070
11 O -1.910481 -3.984637 0.085437 -0.002604 -0.006363 0.000142
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 46533.6 date: Wed Dec 14 01:51:51 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52274E-06
Largest S eigenvalue : 8.02075E-06
Time after variat. SCF: 46429.3
Time prior to 1st pass: 46429.3
Resetting Diis
Total DFT energy = -454.294914697876
One electron energy = -1488.521336452998
Coulomb energy = 655.097245235578
Exchange-Corr. energy = -60.486842572113
Nuclear repulsion energy = 439.616019091657
Numeric. integr. density = 65.999948262268
Total iterative time = 246.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000009 0.000008 -0.000051
2 C -2.295390 0.507855 0.159964 -0.000028 -0.000072 0.000221
3 C -0.935596 2.657225 0.096346 -0.000012 -0.000047 0.000055
4 N 1.661206 2.681368 -0.076291 -0.000031 -0.000029 0.000028
5 H 2.624573 4.319633 -0.124450 0.000058 0.000082 -0.000050
6 C 3.127891 0.518335 -0.201509 -0.000076 -0.000172 0.000081
7 O 5.415269 0.561041 -0.354687 0.000058 0.000026 -0.000019
8 N 1.708166 -1.670772 -0.132826 0.000014 0.000047 0.000135
9 H 2.693109 -3.303023 -0.215684 -0.000053 0.000063 -0.000014
10 C -0.929124 -1.895937 0.041801 0.000179 0.000168 -0.000748
11 O -1.910481 -3.974637 0.095437 -0.000093 -0.000095 0.000379
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 47003.0 date: Wed Dec 14 01:59:40 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52273E-06
Largest S eigenvalue : 8.01863E-06
Time after variat. SCF: 46895.4
Time prior to 1st pass: 46895.5
Resetting Diis
Total DFT energy = -454.294915299495
One electron energy = -1488.533296515041
Coulomb energy = 655.103180805400
Exchange-Corr. energy = -60.486961837212
Nuclear repulsion energy = 439.622162247358
Numeric. integr. density = 65.999948257349
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000017 0.000003 0.000009
2 C -2.295390 0.507855 0.159964 -0.000038 -0.000055 -0.000231
3 C -0.935596 2.657225 0.096346 -0.000048 -0.000044 -0.000002
4 N 1.661206 2.681368 -0.076291 -0.000016 -0.000032 0.000020
5 H 2.624573 4.319633 -0.124450 0.000066 0.000092 -0.000045
6 C 3.127891 0.518335 -0.201509 -0.000058 -0.000131 -0.000058
7 O 5.415269 0.561041 -0.354687 0.000061 0.000017 0.000013
8 N 1.708166 -1.670772 -0.132826 -0.000067 -0.000060 -0.000236
9 H 2.693109 -3.303023 -0.215684 -0.000033 0.000053 0.000069
10 C -0.929124 -1.895937 0.041801 0.000003 -0.000069 0.000762
11 O -1.910481 -3.974637 0.075437 0.000128 0.000182 -0.000316
12 H -5.903501 2.332738 0.446105 0.000000 0.000000 0.000000
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 47469.9 date: Wed Dec 14 02:07:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52132E-06
Largest S eigenvalue : 8.02442E-06
Time after variat. SCF: 47361.2
Time prior to 1st pass: 47361.3
Resetting Diis
Total DFT energy = -454.294911863397
One electron energy = -1488.559853273370
Coulomb energy = 655.116233768792
Exchange-Corr. energy = -60.487556618627
Nuclear repulsion energy = 439.636264259808
Numeric. integr. density = 65.999947261831
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000825 0.000890 0.000027
2 C -2.295390 0.507855 0.159964 -0.000179 0.000254 0.000011
3 C -0.935596 2.657225 0.096346 -0.000018 -0.000030 0.000025
4 N 1.661206 2.681368 -0.076291 -0.000021 -0.000031 0.000023
5 H 2.624573 4.319633 -0.124450 0.000066 0.000091 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000058 -0.000145 0.000011
7 O 5.415269 0.561041 -0.354687 0.000061 0.000019 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000030 0.000010 -0.000050
9 H 2.693109 -3.303023 -0.215684 -0.000046 0.000054 0.000027
10 C -0.929124 -1.895937 0.041801 0.000014 -0.000003 0.000013
11 O -1.910481 -3.974637 0.085437 0.000036 0.000063 0.000030
12 H -5.893501 2.332738 0.446105 0.000935 -0.001007 -0.000038
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 47937.2 date: Wed Dec 14 02:15:14 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52391E-06
Largest S eigenvalue : 8.01442E-06
Time after variat. SCF: 47827.3
Time prior to 1st pass: 47827.3
Resetting Diis
Total DFT energy = -454.294911951843
One electron energy = -1488.495956761465
Coulomb energy = 655.084753891212
Exchange-Corr. energy = -60.486233987899
Nuclear repulsion energy = 439.602524906309
Numeric. integr. density = 65.999949342659
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000857 -0.000873 -0.000070
2 C -2.295390 0.507855 0.159964 0.000106 -0.000379 -0.000021
3 C -0.935596 2.657225 0.096346 -0.000044 -0.000060 0.000027
4 N 1.661206 2.681368 -0.076291 -0.000023 -0.000029 0.000024
5 H 2.624573 4.319633 -0.124450 0.000061 0.000084 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000075 -0.000153 0.000012
7 O 5.415269 0.561041 -0.354687 0.000061 0.000023 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000015 -0.000024 -0.000051
9 H 2.693109 -3.303023 -0.215684 -0.000038 0.000059 0.000027
10 C -0.929124 -1.895937 0.041801 0.000140 0.000057 0.000003
11 O -1.910481 -3.974637 0.085437 0.000015 0.000060 0.000031
12 H -5.913501 2.332738 0.446105 -0.000943 0.000983 0.000080
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 48404.0 date: Wed Dec 14 02:23:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52401E-06
Largest S eigenvalue : 8.02067E-06
Time after variat. SCF: 48293.1
Time prior to 1st pass: 48293.1
Resetting Diis
Total DFT energy = -454.294901441183
One electron energy = -1488.494524459543
Coulomb energy = 655.084284728973
Exchange-Corr. energy = -60.485464283336
Nuclear repulsion energy = 439.600802572723
Numeric. integr. density = 65.999948292200
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000902 -0.002694 -0.000139
2 C -2.295390 0.507855 0.159964 -0.000034 -0.000034 -0.000004
3 C -0.935596 2.657225 0.096346 -0.000024 -0.000033 0.000026
4 N 1.661206 2.681368 -0.076291 -0.000029 -0.000031 0.000025
5 H 2.624573 4.319633 -0.124450 0.000058 0.000078 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000080 -0.000142 0.000012
7 O 5.415269 0.561041 -0.354687 0.000057 0.000021 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000024 0.000000 -0.000051
9 H 2.693109 -3.303023 -0.215684 -0.000044 0.000058 0.000027
10 C -0.929124 -1.895937 0.041801 0.000082 0.000029 0.000007
11 O -1.910481 -3.974637 0.085437 0.000032 0.000050 0.000030
12 H -5.903501 2.342738 0.446105 -0.000978 0.002935 0.000152
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 48871.1 date: Wed Dec 14 02:30:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52125E-06
Largest S eigenvalue : 8.01819E-06
Time after variat. SCF: 48759.1
Time prior to 1st pass: 48759.1
Resetting Diis
Total DFT energy = -454.294901038182
One electron energy = -1488.561429593174
Coulomb energy = 655.116764743647
Exchange-Corr. energy = -60.488339555959
Nuclear repulsion energy = 439.638103367304
Numeric. integr. density = 65.999948210275
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000918 0.002782 0.000101
2 C -2.295390 0.507855 0.159964 -0.000037 -0.000094 -0.000006
3 C -0.935596 2.657225 0.096346 -0.000039 -0.000057 0.000026
4 N 1.661206 2.681368 -0.076291 -0.000016 -0.000028 0.000023
5 H 2.624573 4.319633 -0.124450 0.000068 0.000098 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000053 -0.000156 0.000010
7 O 5.415269 0.561041 -0.354687 0.000066 0.000021 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000020 -0.000015 -0.000051
9 H 2.693109 -3.303023 -0.215684 -0.000040 0.000054 0.000027
10 C -0.929124 -1.895937 0.041801 0.000072 0.000024 0.000009
11 O -1.910481 -3.974637 0.085437 0.000019 0.000072 0.000031
12 H -5.903501 2.322738 0.446105 0.001015 -0.003028 -0.000116
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 49337.9 date: Wed Dec 14 02:38:35 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52319E-06
Largest S eigenvalue : 8.01973E-06
Time after variat. SCF: 49224.9
Time prior to 1st pass: 49225.0
Resetting Diis
Total DFT energy = -454.294914223815
One electron energy = -1488.524841636015
Coulomb energy = 655.098998597835
Exchange-Corr. energy = -60.486811131670
Nuclear repulsion energy = 439.617739946035
Numeric. integr. density = 65.999948393362
Total iterative time = 245.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000064 -0.000121 -0.000502
2 C -2.295390 0.507855 0.159964 -0.000025 -0.000083 -0.000024
3 C -0.935596 2.657225 0.096346 -0.000029 -0.000044 0.000027
4 N 1.661206 2.681368 -0.076291 -0.000024 -0.000030 0.000021
5 H 2.624573 4.319633 -0.124450 0.000062 0.000087 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000066 -0.000150 0.000011
7 O 5.415269 0.561041 -0.354687 0.000060 0.000021 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000022 -0.000008 -0.000049
9 H 2.693109 -3.303023 -0.215684 -0.000042 0.000057 0.000027
10 C -0.929124 -1.895937 0.041801 0.000084 0.000028 0.000019
11 O -1.910481 -3.974637 0.085437 0.000024 0.000061 0.000034
12 H -5.903501 2.332738 0.456105 -0.000064 0.000134 0.000477
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 49804.7 date: Wed Dec 14 02:46:22 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52215E-06
Largest S eigenvalue : 8.01929E-06
Time after variat. SCF: 49690.7
Time prior to 1st pass: 49690.8
Resetting Diis
Total DFT energy = -454.294914642492
One electron energy = -1488.530827420219
Coulomb energy = 655.101919551930
Exchange-Corr. energy = -60.486975511061
Nuclear repulsion energy = 439.620968736858
Numeric. integr. density = 65.999948132853
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000037 0.000119 0.000457
2 C -2.295390 0.507855 0.159964 -0.000046 -0.000044 0.000014
3 C -0.935596 2.657225 0.096346 -0.000031 -0.000044 0.000025
4 N 1.661206 2.681368 -0.076291 -0.000022 -0.000029 0.000027
5 H 2.624573 4.319633 -0.124450 0.000063 0.000088 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000064 -0.000150 0.000011
7 O 5.415269 0.561041 -0.354687 0.000061 0.000021 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000023 -0.000006 -0.000052
9 H 2.693109 -3.303023 -0.215684 -0.000042 0.000056 0.000028
10 C -0.929124 -1.895937 0.041801 0.000073 0.000026 -0.000003
11 O -1.910481 -3.974637 0.085437 0.000026 0.000061 0.000027
12 H -5.903501 2.332738 0.436105 0.000057 -0.000139 -0.000433
13 H -5.717117 -0.619491 2.010387 0.000000 0.000000 0.000000
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 50273.1 date: Wed Dec 14 02:54:10 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52107E-06
Largest S eigenvalue : 8.01956E-06
Time after variat. SCF: 50156.8
Time prior to 1st pass: 50156.8
Resetting Diis
Total DFT energy = -454.294912748276
One electron energy = -1488.557875944998
Coulomb energy = 655.115217186613
Exchange-Corr. energy = -60.487377000991
Nuclear repulsion energy = 439.635123011100
Numeric. integr. density = 65.999947998885
Total iterative time = 246.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000635 -0.000350 0.000572
2 C -2.295390 0.507855 0.159964 -0.000185 -0.000258 0.000262
3 C -0.935596 2.657225 0.096346 -0.000065 -0.000027 0.000044
4 N 1.661206 2.681368 -0.076291 -0.000037 -0.000027 0.000007
5 H 2.624573 4.319633 -0.124450 0.000064 0.000097 -0.000052
6 C 3.127891 0.518335 -0.201509 -0.000050 -0.000175 0.000012
7 O 5.415269 0.561041 -0.354687 0.000060 0.000026 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000014 -0.000007 -0.000057
9 H 2.693109 -3.303023 -0.215684 -0.000041 0.000056 0.000027
10 C -0.929124 -1.895937 0.041801 0.000054 -0.000019 0.000010
11 O -1.910481 -3.974637 0.085437 0.000045 0.000094 0.000026
12 H -5.903501 2.332738 0.446105 0.000031 0.000044 -0.000090
13 H -5.707117 -0.619491 2.010387 0.000759 0.000408 -0.000686
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 50740.6 date: Wed Dec 14 03:01:58 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52426E-06
Largest S eigenvalue : 8.01931E-06
Time after variat. SCF: 50623.1
Time prior to 1st pass: 50623.1
Resetting Diis
Total DFT energy = -454.294912878933
One electron energy = -1488.497904614528
Coulomb energy = 655.085754338134
Exchange-Corr. energy = -60.486411624380
Nuclear repulsion energy = 439.603649021840
Numeric. integr. density = 65.999948521893
Total iterative time = 246.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000667 0.000359 -0.000614
2 C -2.295390 0.507855 0.159964 0.000112 0.000130 -0.000270
3 C -0.935596 2.657225 0.096346 0.000002 -0.000063 0.000008
4 N 1.661206 2.681368 -0.076291 -0.000007 -0.000033 0.000040
5 H 2.624573 4.319633 -0.124450 0.000061 0.000077 -0.000043
6 C 3.127891 0.518335 -0.201509 -0.000083 -0.000124 0.000010
7 O 5.415269 0.561041 -0.354687 0.000063 0.000016 -0.000004
8 N 1.708166 -1.670772 -0.132826 -0.000031 -0.000007 -0.000045
9 H 2.693109 -3.303023 -0.215684 -0.000043 0.000057 0.000027
10 C -0.929124 -1.895937 0.041801 0.000100 0.000072 0.000006
11 O -1.910481 -3.974637 0.085437 0.000006 0.000030 0.000035
12 H -5.903501 2.332738 0.446105 -0.000034 -0.000059 0.000131
13 H -5.727117 -0.619491 2.010387 -0.000758 -0.000439 0.000621
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 51206.9 date: Wed Dec 14 03:09:44 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52582E-06
Largest S eigenvalue : 8.02057E-06
Time after variat. SCF: 51089.5
Time prior to 1st pass: 51089.5
Resetting Diis
Total DFT energy = -454.294910586084
One electron energy = -1488.542143642879
Coulomb energy = 655.107286818252
Exchange-Corr. energy = -60.487750508545
Nuclear repulsion energy = 439.627696747088
Numeric. integr. density = 65.999948210902
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000325 -0.001142 0.001082
2 C -2.295390 0.507855 0.159964 -0.000084 -0.000081 -0.000014
3 C -0.935596 2.657225 0.096346 -0.000058 -0.000049 0.000033
4 N 1.661206 2.681368 -0.076291 -0.000008 -0.000032 0.000020
5 H 2.624573 4.319633 -0.124450 0.000066 0.000094 -0.000047
6 C 3.127891 0.518335 -0.201509 -0.000065 -0.000153 0.000010
7 O 5.415269 0.561041 -0.354687 0.000067 0.000021 -0.000004
8 N 1.708166 -1.670772 -0.132826 -0.000032 -0.000012 -0.000048
9 H 2.693109 -3.303023 -0.215684 -0.000042 0.000058 0.000027
10 C -0.929124 -1.895937 0.041801 0.000084 0.000028 0.000003
11 O -1.910481 -3.974637 0.085437 0.000027 0.000075 0.000032
12 H -5.903501 2.332738 0.446105 -0.000087 -0.000152 0.000261
13 H -5.717117 -0.609491 2.010387 0.000430 0.001194 -0.001250
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 51672.9 date: Wed Dec 14 03:17:30 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51952E-06
Largest S eigenvalue : 8.01833E-06
Time after variat. SCF: 51555.6
Time prior to 1st pass: 51555.6
Resetting Diis
Total DFT energy = -454.294910297063
One electron energy = -1488.513616434078
Coulomb energy = 655.093669673397
Exchange-Corr. energy = -60.486040975831
Nuclear repulsion energy = 439.611077439449
Numeric. integr. density = 65.999948303990
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000342 0.001150 -0.001105
2 C -2.295390 0.507855 0.159964 0.000013 -0.000046 0.000004
3 C -0.935596 2.657225 0.096346 -0.000004 -0.000040 0.000019
4 N 1.661206 2.681368 -0.076291 -0.000036 -0.000028 0.000028
5 H 2.624573 4.319633 -0.124450 0.000059 0.000080 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000068 -0.000146 0.000012
7 O 5.415269 0.561041 -0.354687 0.000056 0.000021 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000012 -0.000002 -0.000054
9 H 2.693109 -3.303023 -0.215684 -0.000042 0.000054 0.000027
10 C -0.929124 -1.895937 0.041801 0.000071 0.000024 0.000013
11 O -1.910481 -3.974637 0.085437 0.000024 0.000050 0.000029
12 H -5.903501 2.332738 0.446105 0.000084 0.000135 -0.000217
13 H -5.717117 -0.629491 2.010387 -0.000417 -0.001224 0.001166
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 52138.8 date: Wed Dec 14 03:25:16 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52142E-06
Largest S eigenvalue : 8.02059E-06
Time after variat. SCF: 52021.5
Time prior to 1st pass: 52021.5
Resetting Diis
Total DFT energy = -454.294904741078
One electron energy = -1488.497029962211
Coulomb energy = 655.085988978166
Exchange-Corr. energy = -60.485632200005
Nuclear repulsion energy = 439.601768442972
Numeric. integr. density = 65.999948193305
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000584 0.001078 -0.002185
2 C -2.295390 0.507855 0.159964 0.000000 -0.000060 0.000012
3 C -0.935596 2.657225 0.096346 -0.000001 -0.000037 0.000026
4 N 1.661206 2.681368 -0.076291 -0.000037 -0.000039 0.000021
5 H 2.624573 4.319633 -0.124450 0.000055 0.000073 -0.000047
6 C 3.127891 0.518335 -0.201509 -0.000077 -0.000129 0.000011
7 O 5.415269 0.561041 -0.354687 0.000054 0.000018 -0.000002
8 N 1.708166 -1.670772 -0.132826 -0.000027 -0.000006 -0.000051
9 H 2.693109 -3.303023 -0.215684 -0.000043 0.000056 0.000027
10 C -0.929124 -1.895937 0.041801 0.000110 0.000065 0.000011
11 O -1.910481 -3.974637 0.085437 0.000002 0.000027 0.000033
12 H -5.903501 2.332738 0.446105 -0.000025 -0.000021 0.000049
13 H -5.717117 -0.619491 2.020387 -0.000640 -0.001205 0.002319
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 52604.6 date: Wed Dec 14 03:33:02 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52387E-06
Largest S eigenvalue : 8.01830E-06
Time after variat. SCF: 52487.4
Time prior to 1st pass: 52487.5
Resetting Diis
Total DFT energy = -454.294903901787
One electron energy = -1488.558839954394
Coulomb energy = 655.115013854214
Exchange-Corr. energy = -60.488166924676
Nuclear repulsion energy = 439.637089123069
Numeric. integr. density = 65.999948308635
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000583 -0.001111 0.002188
2 C -2.295390 0.507855 0.159964 -0.000071 -0.000066 -0.000022
3 C -0.935596 2.657225 0.096346 -0.000061 -0.000052 0.000027
4 N 1.661206 2.681368 -0.076291 -0.000006 -0.000021 0.000027
5 H 2.624573 4.319633 -0.124450 0.000071 0.000103 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000055 -0.000170 0.000011
7 O 5.415269 0.561041 -0.354687 0.000069 0.000024 -0.000004
8 N 1.708166 -1.670772 -0.132826 -0.000018 -0.000008 -0.000050
9 H 2.693109 -3.303023 -0.215684 -0.000041 0.000057 0.000027
10 C -0.929124 -1.895937 0.041801 0.000044 -0.000012 0.000005
11 O -1.910481 -3.974637 0.085437 0.000049 0.000097 0.000028
12 H -5.903501 2.332738 0.446105 0.000022 0.000006 -0.000008
13 H -5.717117 -0.619491 2.000387 0.000667 0.001213 -0.002429
14 H -5.934612 -0.529797 -1.285544 0.000000 0.000000 0.000000
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 53070.5 date: Wed Dec 14 03:40:48 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52117E-06
Largest S eigenvalue : 8.01956E-06
Time after variat. SCF: 52953.4
Time prior to 1st pass: 52953.4
Resetting Diis
Total DFT energy = -454.294911666242
One electron energy = -1488.561665908555
Coulomb energy = 655.117016430323
Exchange-Corr. energy = -60.487544894351
Nuclear repulsion energy = 439.637282706341
Numeric. integr. density = 65.999947886871
Total iterative time = 245.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000816 -0.000451 -0.000826
2 C -2.295390 0.507855 0.159964 -0.000224 -0.000243 -0.000254
3 C -0.935596 2.657225 0.096346 -0.000068 -0.000028 0.000013
4 N 1.661206 2.681368 -0.076291 -0.000033 -0.000026 0.000042
5 H 2.624573 4.319633 -0.124450 0.000067 0.000100 -0.000043
6 C 3.127891 0.518335 -0.201509 -0.000049 -0.000178 0.000007
7 O 5.415269 0.561041 -0.354687 0.000060 0.000026 -0.000004
8 N 1.708166 -1.670772 -0.132826 -0.000013 -0.000007 -0.000046
9 H 2.693109 -3.303023 -0.215684 -0.000041 0.000056 0.000027
10 C -0.929124 -1.895937 0.041801 0.000050 -0.000023 0.000009
11 O -1.910481 -3.974637 0.085437 0.000048 0.000098 0.000033
12 H -5.903501 2.332738 0.446105 0.000048 0.000039 0.000131
13 H -5.717117 -0.619491 2.010387 0.000041 0.000034 0.000030
14 H -5.924612 -0.529797 -1.285544 0.000961 0.000560 0.000873
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 53536.4 date: Wed Dec 14 03:48:34 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52415E-06
Largest S eigenvalue : 8.01931E-06
Time after variat. SCF: 53419.5
Time prior to 1st pass: 53419.5
Resetting Diis
Total DFT energy = -454.294911823256
One electron energy = -1488.494141545076
Coulomb energy = 655.083965655483
Exchange-Corr. energy = -60.486245185060
Nuclear repulsion energy = 439.601509251396
Numeric. integr. density = 65.999948630222
Total iterative time = 245.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000846 0.000454 0.000774
2 C -2.295390 0.507855 0.159964 0.000151 0.000115 0.000242
3 C -0.935596 2.657225 0.096346 0.000006 -0.000062 0.000039
4 N 1.661206 2.681368 -0.076291 -0.000011 -0.000034 0.000006
5 H 2.624573 4.319633 -0.124450 0.000059 0.000076 -0.000053
6 C 3.127891 0.518335 -0.201509 -0.000083 -0.000121 0.000015
7 O 5.415269 0.561041 -0.354687 0.000063 0.000015 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000031 -0.000007 -0.000055
9 H 2.693109 -3.303023 -0.215684 -0.000043 0.000057 0.000027
10 C -0.929124 -1.895937 0.041801 0.000104 0.000075 0.000007
11 O -1.910481 -3.974637 0.085437 0.000003 0.000026 0.000028
12 H -5.903501 2.332738 0.446105 -0.000051 -0.000054 -0.000088
13 H -5.717117 -0.619491 2.010387 -0.000037 -0.000066 -0.000092
14 H -5.944612 -0.529797 -1.285544 -0.000956 -0.000500 -0.000873
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 54005.7 date: Wed Dec 14 03:56:23 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52643E-06
Largest S eigenvalue : 8.02076E-06
Time after variat. SCF: 53885.6
Time prior to 1st pass: 53885.7
Resetting Diis
Total DFT energy = -454.294910841491
One electron energy = -1488.540666330336
Coulomb energy = 655.106599146802
Exchange-Corr. energy = -60.487679128936
Nuclear repulsion energy = 439.626835470979
Numeric. integr. density = 65.999948282370
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000422 -0.001026 -0.001012
2 C -2.295390 0.507855 0.159964 -0.000081 -0.000081 0.000008
3 C -0.935596 2.657225 0.096346 -0.000058 -0.000048 0.000023
4 N 1.661206 2.681368 -0.076291 -0.000009 -0.000032 0.000026
5 H 2.624573 4.319633 -0.124450 0.000067 0.000095 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000065 -0.000153 0.000012
7 O 5.415269 0.561041 -0.354687 0.000067 0.000021 -0.000004
8 N 1.708166 -1.670772 -0.132826 -0.000033 -0.000011 -0.000053
9 H 2.693109 -3.303023 -0.215684 -0.000042 0.000058 0.000027
10 C -0.929124 -1.895937 0.041801 0.000085 0.000029 0.000012
11 O -1.910481 -3.974637 0.085437 0.000025 0.000074 0.000029
12 H -5.903501 2.332738 0.446105 -0.000119 -0.000140 -0.000215
13 H -5.717117 -0.619491 2.010387 0.000073 0.000065 0.000100
14 H -5.934612 -0.519797 -1.285544 0.000538 0.001110 0.001082
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 54471.5 date: Wed Dec 14 04:04:09 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51890E-06
Largest S eigenvalue : 8.01814E-06
Time after variat. SCF: 54351.5
Time prior to 1st pass: 54351.6
Resetting Diis
Total DFT energy = -454.294911368920
One electron energy = -1488.515081198857
Coulomb energy = 655.094351887539
Exchange-Corr. energy = -60.486111498979
Nuclear repulsion energy = 439.611929441376
Numeric. integr. density = 65.999948226524
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000440 0.001037 0.000954
2 C -2.295390 0.507855 0.159964 0.000010 -0.000046 -0.000018
3 C -0.935596 2.657225 0.096346 -0.000005 -0.000042 0.000030
4 N 1.661206 2.681368 -0.076291 -0.000036 -0.000028 0.000021
5 H 2.624573 4.319633 -0.124450 0.000059 0.000081 -0.000047
6 C 3.127891 0.518335 -0.201509 -0.000068 -0.000146 0.000010
7 O 5.415269 0.561041 -0.354687 0.000056 0.000021 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000012 -0.000002 -0.000049
9 H 2.693109 -3.303023 -0.215684 -0.000042 0.000055 0.000027
10 C -0.929124 -1.895937 0.041801 0.000069 0.000024 0.000004
11 O -1.910481 -3.974637 0.085437 0.000026 0.000051 0.000032
12 H -5.903501 2.332738 0.446105 0.000116 0.000123 0.000254
13 H -5.717117 -0.619491 2.010387 -0.000068 -0.000097 -0.000162
14 H -5.934612 -0.539797 -1.285544 -0.000522 -0.001056 -0.001074
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 54937.5 date: Wed Dec 14 04:11:55 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52386E-06
Largest S eigenvalue : 8.01818E-06
Time after variat. SCF: 54817.6
Time prior to 1st pass: 54817.6
Resetting Diis
Total DFT energy = -454.294904715113
One electron energy = -1488.555502167959
Coulomb energy = 655.113382302714
Exchange-Corr. energy = -60.488135588500
Nuclear repulsion energy = 439.635350738632
Numeric. integr. density = 65.999948335050
Total iterative time = 245.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000791 -0.000995 -0.002156
2 C -2.295390 0.507855 0.159964 -0.000046 -0.000044 0.000051
3 C -0.935596 2.657225 0.096346 -0.000057 -0.000055 0.000031
4 N 1.661206 2.681368 -0.076291 -0.000004 -0.000022 0.000017
5 H 2.624573 4.319633 -0.124450 0.000071 0.000102 -0.000049
6 C 3.127891 0.518335 -0.201509 -0.000058 -0.000166 0.000010
7 O 5.415269 0.561041 -0.354687 0.000069 0.000023 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000021 -0.000008 -0.000053
9 H 2.693109 -3.303023 -0.215684 -0.000042 0.000057 0.000027
10 C -0.929124 -1.895937 0.041801 0.000048 -0.000006 0.000014
11 O -1.910481 -3.974637 0.085437 0.000046 0.000094 0.000031
12 H -5.903501 2.332738 0.446105 0.000013 -0.000008 0.000020
13 H -5.717117 -0.619491 2.010387 -0.000094 -0.000140 -0.000270
14 H -5.934612 -0.529797 -1.275544 0.000893 0.001124 0.002311
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 55403.5 date: Wed Dec 14 04:19:41 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52143E-06
Largest S eigenvalue : 8.02070E-06
Time after variat. SCF: 55283.7
Time prior to 1st pass: 55283.7
Resetting Diis
Total DFT energy = -454.294904799748
One electron energy = -1488.500353074300
Coulomb energy = 655.087615027813
Exchange-Corr. energy = -60.485662929548
Nuclear repulsion energy = 439.603496176287
Numeric. integr. density = 65.999948165242
Total iterative time = 245.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000786 0.000967 0.002071
2 C -2.295390 0.507855 0.159964 -0.000024 -0.000082 -0.000060
3 C -0.935596 2.657225 0.096346 -0.000005 -0.000035 0.000021
4 N 1.661206 2.681368 -0.076291 -0.000039 -0.000038 0.000031
5 H 2.624573 4.319633 -0.124450 0.000055 0.000074 -0.000047
6 C 3.127891 0.518335 -0.201509 -0.000075 -0.000133 0.000013
7 O 5.415269 0.561041 -0.354687 0.000054 0.000019 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000024 -0.000006 -0.000049
9 H 2.693109 -3.303023 -0.215684 -0.000043 0.000056 0.000027
10 C -0.929124 -1.895937 0.041801 0.000106 0.000058 0.000002
11 O -1.910481 -3.974637 0.085437 0.000005 0.000031 0.000030
12 H -5.903501 2.332738 0.446105 -0.000016 -0.000006 0.000023
13 H -5.717117 -0.619491 2.010387 0.000098 0.000106 0.000204
14 H -5.934612 -0.529797 -1.295544 -0.000855 -0.001034 -0.002276
15 H -1.812292 4.500086 0.177757 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 55869.5 date: Wed Dec 14 04:27:27 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51772E-06
Largest S eigenvalue : 8.01823E-06
Time after variat. SCF: 55749.8
Time prior to 1st pass: 55749.8
Resetting Diis
Total DFT energy = -454.294910777362
One electron energy = -1488.549759390389
Coulomb energy = 655.111977154924
Exchange-Corr. energy = -60.487818897910
Nuclear repulsion energy = 439.630690356012
Numeric. integr. density = 65.999948667496
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000019 -0.000002 -0.000026
2 C -2.295390 0.507855 0.159964 0.000084 -0.000197 -0.000009
3 C -0.935596 2.657225 0.096346 -0.001067 0.000990 0.000082
4 N 1.661206 2.681368 -0.076291 -0.000215 0.000308 0.000042
5 H 2.624573 4.319633 -0.124450 0.000065 0.000082 -0.000049
6 C 3.127891 0.518335 -0.201509 -0.000105 -0.000196 0.000015
7 O 5.415269 0.561041 -0.354687 0.000036 0.000039 -0.000001
8 N 1.708166 -1.670772 -0.132826 -0.000009 0.000002 -0.000052
9 H 2.693109 -3.303023 -0.215684 -0.000042 0.000055 0.000027
10 C -0.929124 -1.895937 0.041801 0.000062 0.000027 0.000016
11 O -1.910481 -3.974637 0.085437 0.000025 0.000022 0.000028
12 H -5.903501 2.332738 0.446105 -0.000001 -0.000005 0.000021
13 H -5.717117 -0.619491 2.010387 -0.000001 -0.000019 -0.000027
14 H -5.934612 -0.529797 -1.285544 -0.000000 0.000025 -0.000008
15 H -1.802292 4.500086 0.177757 0.001149 -0.001130 -0.000060
atom: 15 xyz: 1(-) wall time: 56335.4 date: Wed Dec 14 04:35:13 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52750E-06
Largest S eigenvalue : 8.02072E-06
Time after variat. SCF: 56215.7
Time prior to 1st pass: 56215.7
Resetting Diis
Total DFT energy = -454.294910009315
One electron energy = -1488.506039017461
Coulomb energy = 655.089010692727
Exchange-Corr. energy = -60.485972017773
Nuclear repulsion energy = 439.608090333193
Numeric. integr. density = 65.999947903136
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000007 0.000011 -0.000017
2 C -2.295390 0.507855 0.159964 -0.000155 0.000069 -0.000001
3 C -0.935596 2.657225 0.096346 0.001009 -0.001069 -0.000029
4 N 1.661206 2.681368 -0.076291 0.000171 -0.000367 0.000005
5 H 2.624573 4.319633 -0.124450 0.000061 0.000094 -0.000047
6 C 3.127891 0.518335 -0.201509 -0.000026 -0.000105 0.000007
7 O 5.415269 0.561041 -0.354687 0.000087 0.000004 -0.000005
8 N 1.708166 -1.670772 -0.132826 -0.000035 -0.000015 -0.000050
9 H 2.693109 -3.303023 -0.215684 -0.000042 0.000058 0.000027
10 C -0.929124 -1.895937 0.041801 0.000090 0.000027 -0.000000
11 O -1.910481 -3.974637 0.085437 0.000026 0.000102 0.000033
12 H -5.903501 2.332738 0.446105 -0.000003 -0.000010 0.000021
13 H -5.717117 -0.619491 2.010387 0.000005 -0.000014 -0.000037
14 H -5.934612 -0.529797 -1.285544 0.000009 0.000030 0.000000
15 H -1.822292 4.500086 0.177757 -0.001205 0.001186 0.000092
atom: 15 xyz: 2(+) wall time: 56801.2 date: Wed Dec 14 04:42:59 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.51192E-06
Largest S eigenvalue : 8.00951E-06
Time after variat. SCF: 56681.6
Time prior to 1st pass: 56681.6
Resetting Diis
Total DFT energy = -454.294901223000
One electron energy = -1488.477282378789
Coulomb energy = 655.074368732148
Exchange-Corr. energy = -60.485082889109
Nuclear repulsion energy = 439.593095312750
Numeric. integr. density = 65.999948459249
Total iterative time = 409.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000029 0.000013 -0.000022
2 C -2.295390 0.507855 0.159964 0.000089 -0.000246 -0.000017
3 C -0.935596 2.657225 0.096346 0.001036 -0.002925 -0.000076
4 N 1.661206 2.681368 -0.076291 -0.000039 0.000018 0.000025
5 H 2.624573 4.319633 -0.124450 0.000068 0.000095 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000073 -0.000131 0.000011
7 O 5.415269 0.561041 -0.354687 0.000059 0.000020 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000021 -0.000003 -0.000051
9 H 2.693109 -3.303023 -0.215684 -0.000041 0.000055 0.000027
10 C -0.929124 -1.895937 0.041801 0.000029 0.000011 0.000010
11 O -1.910481 -3.974637 0.085437 0.000032 0.000040 0.000030
12 H -5.903501 2.332738 0.446105 -0.000012 -0.000003 0.000022
13 H -5.717117 -0.619491 2.010387 0.000001 -0.000015 -0.000031
14 H -5.934612 -0.529797 -1.285544 0.000003 0.000029 -0.000004
15 H -1.812292 4.510086 0.177757 -0.001161 0.003042 0.000126
atom: 15 xyz: 2(-) wall time: 57431.6 date: Wed Dec 14 04:53:29 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.53327E-06
Largest S eigenvalue : 8.02941E-06
Time after variat. SCF: 57311.4
Time prior to 1st pass: 57311.5
Resetting Diis
Total DFT energy = -454.294901730057
One electron energy = -1488.578693683336
Coulomb energy = 655.126686279962
Exchange-Corr. energy = -60.488727696638
Nuclear repulsion energy = 439.645833369956
Numeric. integr. density = 65.999948061062
Total iterative time = 409.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 -0.000002 -0.000004 -0.000021
2 C -2.295390 0.507855 0.159964 -0.000161 0.000120 0.000007
3 C -0.935596 2.657225 0.096346 -0.001145 0.002910 0.000132
4 N 1.661206 2.681368 -0.076291 -0.000004 -0.000080 0.000022
5 H 2.624573 4.319633 -0.124450 0.000059 0.000081 -0.000048
6 C 3.127891 0.518335 -0.201509 -0.000059 -0.000169 0.000011
7 O 5.415269 0.561041 -0.354687 0.000065 0.000022 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000024 -0.000011 -0.000051
9 H 2.693109 -3.303023 -0.215684 -0.000043 0.000058 0.000027
10 C -0.929124 -1.895937 0.041801 0.000124 0.000044 0.000007
11 O -1.910481 -3.974637 0.085437 0.000020 0.000084 0.000031
12 H -5.903501 2.332738 0.446105 0.000009 -0.000013 0.000020
13 H -5.717117 -0.619491 2.010387 0.000004 -0.000017 -0.000033
14 H -5.934612 -0.529797 -1.285544 0.000005 0.000026 -0.000003
15 H -1.812292 4.490086 0.177757 0.001154 -0.003049 -0.000098
atom: 15 xyz: 3(+) wall time: 58064.0 date: Wed Dec 14 05:04:01 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52274E-06
Largest S eigenvalue : 8.01964E-06
Time after variat. SCF: 57941.3
Time prior to 1st pass: 57941.4
Resetting Diis
Total DFT energy = -454.294915266843
One electron energy = -1488.525729497260
Coulomb energy = 655.099356749465
Exchange-Corr. energy = -60.486807288655
Nuclear repulsion energy = 439.618264769608
Numeric. integr. density = 65.999948280234
Total iterative time = 245.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000010 0.000004 -0.000082
2 C -2.295390 0.507855 0.159964 -0.000043 -0.000066 0.000082
3 C -0.935596 2.657225 0.096346 0.000025 -0.000155 -0.000375
4 N 1.661206 2.681368 -0.076291 -0.000000 -0.000051 0.000045
5 H 2.624573 4.319633 -0.124450 0.000063 0.000092 -0.000060
6 C 3.127891 0.518335 -0.201509 -0.000057 -0.000151 0.000042
7 O 5.415269 0.561041 -0.354687 0.000061 0.000021 -0.000004
8 N 1.708166 -1.670772 -0.132826 -0.000025 -0.000008 -0.000057
9 H 2.693109 -3.303023 -0.215684 -0.000043 0.000058 0.000023
10 C -0.929124 -1.895937 0.041801 0.000084 0.000018 0.000120
11 O -1.910481 -3.974637 0.085437 0.000026 0.000072 0.000004
12 H -5.903501 2.332738 0.446105 -0.000002 -0.000007 0.000023
13 H -5.717117 -0.619491 2.010387 0.000012 -0.000011 -0.000033
14 H -5.934612 -0.529797 -1.285544 -0.000003 0.000025 -0.000000
15 H -1.812292 4.500086 0.187757 -0.000108 0.000161 0.000271
atom: 15 xyz: 3(-) wall time: 58530.0 date: Wed Dec 14 05:11:47 2016
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Caching 1-el integrals
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52291E-06
Largest S eigenvalue : 8.01967E-06
Time after variat. SCF: 58407.4
Time prior to 1st pass: 58407.4
Resetting Diis
Total DFT energy = -454.294915621413
One electron energy = -1488.529928667457
Coulomb energy = 655.101561615555
Exchange-Corr. energy = -60.486978216499
Nuclear repulsion energy = 439.620429646987
Numeric. integr. density = 65.999948239791
Total iterative time = 245.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.118408 0.433236 0.343376 0.000014 0.000005 0.000039
2 C -2.295390 0.507855 0.159964 -0.000028 -0.000061 -0.000092
3 C -0.935596 2.657225 0.096346 -0.000080 0.000053 0.000425
4 N 1.661206 2.681368 -0.076291 -0.000046 -0.000008 0.000002
5 H 2.624573 4.319633 -0.124450 0.000063 0.000084 -0.000035
6 C 3.127891 0.518335 -0.201509 -0.000070 -0.000151 -0.000020
7 O 5.415269 0.561041 -0.354687 0.000060 0.000022 -0.000003
8 N 1.708166 -1.670772 -0.132826 -0.000021 -0.000006 -0.000045
9 H 2.693109 -3.303023 -0.215684 -0.000041 0.000055 0.000031
10 C -0.929124 -1.895937 0.041801 0.000072 0.000034 -0.000104
11 O -1.910481 -3.974637 0.085437 0.000025 0.000051 0.000057
12 H -5.903501 2.332738 0.446105 -0.000002 -0.000008 0.000019
13 H -5.717117 -0.619491 2.010387 -0.000008 -0.000022 -0.000030
14 H -5.934612 -0.529797 -1.285544 0.000012 0.000030 -0.000008
15 H -1.812292 4.500086 0.167757 0.000050 -0.000078 -0.000236
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4842 -0.0106 0.0026 -0.2109 -0.0042 0.0089 -0.0207 -0.0105
2 -0.0106 0.5837 0.0012 0.0019 -0.0875 -0.0002 -0.0271 0.0038
3 0.0026 0.0012 0.5399 0.0097 -0.0000 -0.0648 0.0011 0.0007
4 -0.2109 0.0019 0.0097 0.6653 0.1202 -0.0335 -0.2172 -0.1516
5 -0.0042 -0.0875 -0.0000 0.1202 0.6859 -0.0013 -0.1255 -0.3678
6 0.0089 -0.0002 -0.0648 -0.0335 -0.0013 0.1462 0.0089 0.0062
7 -0.0207 -0.0271 0.0011 -0.2172 -0.1255 0.0089 0.6630 0.0450
8 -0.0105 0.0038 0.0007 -0.1516 -0.3678 0.0062 0.0450 0.8367
9 0.0016 0.0020 -0.0010 0.0090 0.0047 -0.0584 -0.0362 0.0053
10 0.0023 -0.0043 0.0004 -0.0327 -0.0458 0.0023 -0.3018 0.0130
11 0.0014 -0.0026 -0.0002 -0.0420 0.0167 0.0028 -0.0222 -0.1458
12 0.0009 0.0001 0.0096 0.0032 0.0042 0.0091 0.0156 -0.0027
13 -0.0001 -0.0012 0.0001 -0.0048 0.0038 0.0005 -0.0116 -0.0313
14 -0.0001 0.0004 0.0000 0.0020 0.0029 -0.0001 0.0017 0.0089
15 -0.0000 0.0001 0.0021 0.0007 -0.0000 0.0022 0.0019 0.0025
16 -0.0002 0.0006 0.0000 0.0018 0.0043 -0.0000 -0.0311 0.0299
17 -0.0005 -0.0053 -0.0001 0.0001 -0.0330 -0.0003 0.0647 0.0238
18 -0.0002 0.0001 -0.0001 0.0011 -0.0002 0.0008 0.0058 -0.0017
19 -0.0006 -0.0009 -0.0001 -0.0007 0.0018 0.0000 0.0018 0.0036
20 0.0015 0.0010 -0.0001 -0.0012 0.0053 0.0001 -0.0173 -0.0110
21 -0.0002 0.0000 -0.0007 -0.0010 -0.0004 -0.0010 -0.0007 0.0003
22 0.0019 0.0045 0.0002 -0.0284 0.0246 0.0028 -0.0238 -0.0054
23 -0.0005 -0.0056 -0.0001 0.0317 0.0222 -0.0019 -0.0183 -0.0057
24 0.0006 -0.0006 0.0025 0.0036 -0.0023 0.0088 -0.0001 -0.0007
25 -0.0003 0.0016 0.0001 -0.0066 -0.0023 0.0007 -0.0010 0.0005
26 -0.0002 0.0005 0.0000 -0.0018 0.0010 0.0001 -0.0002 0.0005
27 0.0000 -0.0001 0.0001 0.0007 0.0000 0.0038 -0.0000 -0.0001
28 -0.0204 0.0282 0.0018 -0.1469 0.0440 0.0047 0.0561 -0.0080
29 0.0099 0.0034 -0.0007 0.0558 -0.1483 -0.0045 -0.0226 -0.0503
30 0.0025 -0.0025 0.0020 0.0035 -0.0041 -0.0832 -0.0066 -0.0013
31 0.0000 0.0017 -0.0001 0.0198 -0.0007 0.0002 -0.0065 0.0063
32 -0.0048 0.0018 0.0004 -0.0175 -0.0761 0.0001 0.0193 0.0029
33 -0.0004 0.0003 -0.0030 0.0005 -0.0008 0.0226 0.0018 -0.0002
34 -0.0841 0.0881 0.0049 -0.0142 0.0317 0.0016 0.0013 0.0015
35 0.0910 -0.2738 -0.0120 0.0002 0.0030 0.0001 0.0008 0.0012
36 0.0051 -0.0120 -0.0479 0.0010 -0.0019 -0.0019 0.0001 0.0000
37 -0.0651 -0.0355 0.0593 -0.0149 -0.0194 0.0266 -0.0034 0.0018
38 -0.0334 -0.1146 0.1094 -0.0048 -0.0017 -0.0009 -0.0027 -0.0004
39 0.0583 0.1094 -0.2187 0.0036 0.0003 0.0017 0.0030 0.0007
40 -0.0831 -0.0453 -0.0800 -0.0187 -0.0179 -0.0248 -0.0037 0.0017
41 -0.0431 -0.1032 -0.0983 -0.0046 -0.0017 0.0013 -0.0027 -0.0003
42 -0.0788 -0.0981 -0.2114 -0.0011 0.0019 0.0056 -0.0026 -0.0010
43 0.0006 -0.0007 -0.0005 0.0119 -0.0133 -0.0004 -0.1038 0.1030
44 0.0016 0.0009 -0.0000 0.0125 -0.0183 -0.0012 0.1090 -0.2918
45 -0.0002 -0.0000 -0.0060 -0.0007 -0.0003 0.0087 0.0052 -0.0104
9 10 11 12 13 14 15 16
1 0.0016 0.0023 0.0014 0.0009 -0.0001 -0.0001 -0.0000 -0.0002
2 0.0020 -0.0043 -0.0026 0.0001 -0.0012 0.0004 0.0001 0.0006
3 -0.0010 0.0004 -0.0002 0.0096 0.0001 0.0000 0.0021 0.0000
4 0.0090 -0.0327 -0.0420 0.0032 -0.0048 0.0020 0.0007 0.0018
5 0.0047 -0.0458 0.0167 0.0042 0.0038 0.0029 -0.0000 0.0043
6 -0.0584 0.0023 0.0028 0.0091 0.0005 -0.0001 0.0022 -0.0000
7 -0.0362 -0.3018 -0.0222 0.0156 -0.0116 0.0017 0.0019 -0.0311
8 0.0053 0.0130 -0.1458 -0.0027 -0.0313 0.0089 0.0025 0.0299
9 0.1361 0.0178 0.0002 -0.0378 -0.0000 0.0001 -0.0072 0.0023
10 0.0178 0.7391 0.1039 -0.0463 -0.1666 -0.1641 0.0094 -0.1569
11 0.0002 0.1039 0.7846 0.0020 -0.1663 -0.3624 0.0069 0.0420
12 -0.0378 -0.0463 0.0020 0.0554 0.0092 0.0073 -0.0056 0.0070
13 -0.0000 -0.1666 -0.1663 0.0092 0.1665 0.1747 -0.0090 0.0217
14 0.0001 -0.1641 -0.3624 0.0073 0.1747 0.3745 -0.0084 -0.0198
15 -0.0072 0.0094 0.0069 -0.0056 -0.0090 -0.0084 0.0113 -0.0018
16 0.0023 -0.1569 0.0420 0.0070 0.0217 -0.0198 -0.0018 0.9749
17 -0.0040 0.0126 -0.2240 -0.0028 0.0179 -0.0239 -0.0015 0.0139
18 -0.0033 0.0083 -0.0079 -0.0604 -0.0026 -0.0005 -0.0011 -0.0570
19 0.0002 -0.0665 0.0406 0.0064 -0.0028 -0.0008 -0.0001 -0.6524
20 0.0010 0.0665 0.0078 -0.0046 -0.0017 0.0073 0.0003 -0.0096
21 0.0048 0.0054 -0.0011 0.0198 0.0004 0.0009 -0.0037 0.0478
22 0.0015 0.0395 -0.0013 -0.0020 -0.0031 0.0042 0.0005 -0.1616
23 0.0012 0.0039 -0.0673 -0.0012 0.0041 -0.0041 -0.0004 -0.0493
24 0.0002 -0.0023 -0.0001 0.0097 0.0008 -0.0001 0.0030 0.0074
25 0.0000 -0.0038 -0.0031 0.0005 0.0011 -0.0009 -0.0000 0.0258
26 0.0000 -0.0049 -0.0025 0.0003 0.0007 -0.0010 -0.0001 0.0185
27 -0.0007 0.0006 -0.0000 0.0039 0.0000 0.0001 0.0011 -0.0032
28 -0.0036 -0.0349 0.0252 0.0023 -0.0011 0.0020 0.0001 -0.0180
29 0.0009 0.0305 -0.0099 -0.0021 -0.0002 -0.0021 -0.0000 -0.0322
30 0.0037 0.0035 -0.0009 -0.0051 0.0008 0.0010 -0.0007 0.0054
31 0.0007 0.0040 -0.0082 -0.0004 0.0005 -0.0002 -0.0001 0.0013
32 -0.0013 -0.0115 0.0003 0.0008 0.0005 0.0014 -0.0000 0.0079
33 0.0029 -0.0008 0.0002 0.0004 -0.0004 -0.0005 -0.0003 -0.0009
34 -0.0001 0.0001 -0.0001 -0.0000 0.0003 0.0004 -0.0000 0.0008
35 -0.0000 -0.0007 -0.0002 0.0001 -0.0005 -0.0010 0.0000 -0.0014
36 0.0001 -0.0001 -0.0000 -0.0003 -0.0001 -0.0001 0.0000 -0.0001
37 0.0018 -0.0015 0.0003 -0.0016 0.0001 0.0010 -0.0005 0.0016
38 0.0007 0.0014 -0.0002 -0.0004 0.0003 0.0007 0.0001 0.0001
39 -0.0000 -0.0016 -0.0009 -0.0003 -0.0008 -0.0015 0.0000 -0.0011
40 -0.0013 -0.0011 0.0004 0.0018 0.0004 0.0012 0.0005 0.0017
41 -0.0003 0.0013 -0.0002 0.0002 0.0004 0.0007 -0.0001 0.0001
42 0.0005 0.0017 0.0008 -0.0007 0.0008 0.0014 -0.0001 0.0009
43 0.0056 -0.0193 0.0338 0.0018 0.0002 -0.0006 -0.0001 -0.0039
44 -0.0104 -0.0017 0.0049 0.0001 0.0004 0.0007 -0.0000 -0.0007
45 -0.0400 0.0023 -0.0022 0.0021 0.0000 0.0004 -0.0013 0.0006
17 18 19 20 21 22 23 24
1 -0.0005 -0.0002 -0.0006 0.0015 -0.0002 0.0019 -0.0005 0.0006
2 -0.0053 0.0001 -0.0009 0.0010 0.0000 0.0045 -0.0056 -0.0006
3 -0.0001 -0.0001 -0.0001 -0.0001 -0.0007 0.0002 -0.0001 0.0025
4 0.0001 0.0011 -0.0007 -0.0012 -0.0010 -0.0284 0.0317 0.0036
5 -0.0330 -0.0002 0.0018 0.0053 -0.0004 0.0246 0.0222 -0.0023
6 -0.0003 0.0008 0.0000 0.0001 -0.0010 0.0028 -0.0019 0.0088
7 0.0647 0.0058 0.0018 -0.0173 -0.0007 -0.0238 -0.0183 -0.0001
8 0.0238 -0.0017 0.0036 -0.0110 0.0003 -0.0054 -0.0057 -0.0007
9 -0.0040 -0.0033 0.0002 0.0010 0.0048 0.0015 0.0012 0.0002
10 0.0126 0.0083 -0.0665 0.0665 0.0054 0.0395 0.0039 -0.0023
11 -0.2240 -0.0079 0.0406 0.0078 -0.0011 -0.0013 -0.0673 -0.0001
12 -0.0028 -0.0604 0.0064 -0.0046 0.0198 -0.0020 -0.0012 0.0097
13 0.0179 -0.0026 -0.0028 -0.0017 0.0004 -0.0031 0.0041 0.0008
14 -0.0239 -0.0005 -0.0008 0.0073 0.0009 0.0042 -0.0041 -0.0001
15 -0.0015 -0.0011 -0.0001 0.0003 -0.0037 0.0005 -0.0004 0.0030
16 0.0139 -0.0570 -0.6524 -0.0096 0.0478 -0.1616 -0.0493 0.0074
17 0.5925 0.0041 -0.0114 -0.1144 0.0005 -0.0093 -0.2347 -0.0004
18 0.0041 0.2097 0.0383 0.0002 -0.0838 0.0069 0.0012 -0.0567
19 -0.0114 0.0383 0.7878 0.0113 -0.0523 -0.0674 -0.0400 0.0069
20 -0.1144 0.0002 0.0113 0.0991 -0.0001 -0.0681 0.0032 0.0043
21 0.0005 -0.0838 -0.0523 -0.0001 0.0422 0.0051 0.0025 0.0202
22 -0.0093 0.0069 -0.0674 -0.0681 0.0051 0.6779 -0.0679 -0.0430
23 -0.2347 0.0012 -0.0400 0.0032 0.0025 -0.0679 0.7988 0.0121
24 -0.0004 -0.0567 0.0069 0.0043 0.0202 -0.0430 0.0121 0.0626
25 -0.0167 -0.0020 -0.0035 0.0025 0.0000 -0.1707 0.1624 0.0120
26 -0.0231 -0.0015 0.0008 0.0045 0.0000 0.1618 -0.3440 -0.0143
27 -0.0004 -0.0011 0.0005 0.0001 -0.0037 0.0121 -0.0140 -0.0166
28 -0.0845 -0.0007 0.0146 0.0190 -0.0003 -0.2082 0.0515 0.0111
29 0.0363 0.0028 0.0006 -0.0093 -0.0002 0.0160 -0.1447 -0.0022
30 0.0079 -0.0142 -0.0013 -0.0016 0.0071 0.0117 -0.0054 -0.0516
31 0.0234 0.0007 -0.0070 -0.0067 0.0003 -0.0570 -0.0805 0.0042
32 0.0022 -0.0006 -0.0067 -0.0013 0.0005 -0.0564 -0.0140 0.0034
33 -0.0020 0.0070 -0.0001 0.0005 -0.0016 0.0040 0.0053 0.0186
34 0.0004 -0.0000 0.0000 -0.0002 -0.0000 -0.0008 0.0017 0.0001
35 0.0007 0.0001 -0.0005 -0.0000 0.0000 -0.0002 0.0007 0.0000
36 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0001
37 -0.0026 0.0001 -0.0002 0.0005 0.0001 0.0008 0.0000 -0.0006
38 -0.0004 -0.0001 0.0006 -0.0000 -0.0000 -0.0010 -0.0005 0.0003
39 0.0020 0.0000 -0.0007 -0.0003 0.0001 -0.0004 0.0001 -0.0001
40 -0.0028 -0.0004 -0.0001 0.0005 -0.0000 0.0009 0.0000 0.0005
41 -0.0003 0.0001 0.0005 -0.0000 -0.0000 -0.0010 -0.0005 -0.0002
42 -0.0017 -0.0001 0.0008 0.0002 0.0000 0.0002 -0.0001 -0.0002
43 -0.0045 0.0004 -0.0026 0.0018 0.0002 0.0013 0.0008 -0.0001
44 0.0019 0.0000 -0.0003 -0.0001 0.0000 0.0001 0.0004 0.0000
45 -0.0000 0.0031 0.0000 -0.0001 -0.0001 -0.0002 -0.0001 -0.0006
25 26 27 28 29 30 31 32
1 -0.0003 -0.0002 0.0000 -0.0204 0.0099 0.0025 0.0000 -0.0048
2 0.0016 0.0005 -0.0001 0.0282 0.0034 -0.0025 0.0017 0.0018
3 0.0001 0.0000 0.0001 0.0018 -0.0007 0.0020 -0.0001 0.0004
4 -0.0066 -0.0018 0.0007 -0.1469 0.0558 0.0035 0.0198 -0.0175
5 -0.0023 0.0010 0.0000 0.0440 -0.1483 -0.0041 -0.0007 -0.0761
6 0.0007 0.0001 0.0038 0.0047 -0.0045 -0.0832 0.0002 0.0001
7 -0.0010 -0.0002 -0.0000 0.0561 -0.0226 -0.0066 -0.0065 0.0193
8 0.0005 0.0005 -0.0001 -0.0080 -0.0503 -0.0013 0.0063 0.0029
9 0.0000 0.0000 -0.0007 -0.0036 0.0009 0.0037 0.0007 -0.0013
10 -0.0038 -0.0049 0.0006 -0.0349 0.0305 0.0035 0.0040 -0.0115
11 -0.0031 -0.0025 -0.0000 0.0252 -0.0099 -0.0009 -0.0082 0.0003
12 0.0005 0.0003 0.0039 0.0023 -0.0021 -0.0051 -0.0004 0.0008
13 0.0011 0.0007 0.0000 -0.0011 -0.0002 0.0008 0.0005 0.0005
14 -0.0009 -0.0010 0.0001 0.0020 -0.0021 0.0010 -0.0002 0.0014
15 -0.0000 -0.0001 0.0011 0.0001 -0.0000 -0.0007 -0.0001 -0.0000
16 0.0258 0.0185 -0.0032 -0.0180 -0.0322 0.0054 0.0013 0.0079
17 -0.0167 -0.0231 -0.0004 -0.0845 0.0363 0.0079 0.0234 0.0022
18 -0.0020 -0.0015 -0.0011 -0.0007 0.0028 -0.0142 0.0007 -0.0006
19 -0.0035 0.0008 0.0005 0.0146 0.0006 -0.0013 -0.0070 -0.0067
20 0.0025 0.0045 0.0001 0.0190 -0.0093 -0.0016 -0.0067 -0.0013
21 0.0000 0.0000 -0.0037 -0.0003 -0.0002 0.0071 0.0003 0.0005
22 -0.1707 0.1618 0.0121 -0.2082 0.0160 0.0117 -0.0570 -0.0564
23 0.1624 -0.3440 -0.0140 0.0515 -0.1447 -0.0054 -0.0805 -0.0140
24 0.0120 -0.0143 -0.0166 0.0111 -0.0022 -0.0516 0.0042 0.0034
25 0.1685 -0.1757 -0.0122 -0.0129 0.0363 0.0023 0.0056 -0.0033
26 -0.1757 0.3564 0.0157 0.0020 0.0098 -0.0016 -0.0003 -0.0022
27 -0.0122 0.0157 0.0168 0.0010 -0.0023 0.0009 -0.0007 0.0002
28 -0.0129 0.0020 0.0010 0.5753 0.1211 -0.0272 -0.1930 -0.1977
29 0.0363 0.0098 -0.0023 0.1211 0.8846 -0.0030 -0.2035 -0.5664
30 0.0023 -0.0016 0.0009 -0.0272 -0.0030 0.2031 0.0058 0.0080
31 0.0056 -0.0003 -0.0007 -0.1930 -0.2035 0.0058 0.2276 0.2683
32 -0.0033 -0.0022 0.0002 -0.1977 -0.5664 0.0080 0.2683 0.6526
33 -0.0010 0.0005 -0.0041 0.0088 0.0118 -0.0755 -0.0106 -0.0126
34 -0.0004 -0.0002 0.0000 -0.0063 -0.0030 0.0005 0.0011 0.0001
35 -0.0002 0.0002 0.0000 0.0005 0.0003 -0.0001 0.0007 -0.0011
36 0.0000 0.0001 -0.0001 0.0006 0.0001 0.0011 -0.0001 -0.0000
37 0.0001 -0.0001 0.0000 -0.0023 -0.0046 0.0002 0.0019 0.0032
38 0.0000 0.0002 -0.0000 0.0007 0.0002 -0.0005 0.0001 0.0012
39 -0.0001 -0.0001 -0.0000 0.0033 0.0038 0.0003 -0.0024 -0.0035
40 0.0001 -0.0000 -0.0000 -0.0027 -0.0049 0.0001 0.0022 0.0036
41 0.0000 0.0001 0.0000 0.0008 0.0002 0.0004 -0.0000 0.0012
42 0.0000 0.0001 -0.0000 -0.0029 -0.0032 0.0006 0.0021 0.0031
43 0.0000 -0.0001 -0.0000 -0.0014 0.0000 0.0008 -0.0000 -0.0040
44 0.0001 -0.0001 -0.0000 -0.0048 -0.0017 0.0001 0.0006 -0.0022
45 -0.0001 0.0002 -0.0004 0.0006 -0.0008 0.0112 0.0001 0.0011
33 34 35 36 37 38 39 40
1 -0.0004 -0.0841 0.0910 0.0051 -0.0651 -0.0334 0.0583 -0.0831
2 0.0003 0.0881 -0.2738 -0.0120 -0.0355 -0.1146 0.1094 -0.0453
3 -0.0030 0.0049 -0.0120 -0.0479 0.0593 0.1094 -0.2187 -0.0800
4 0.0005 -0.0142 0.0002 0.0010 -0.0149 -0.0048 0.0036 -0.0187
5 -0.0008 0.0317 0.0030 -0.0019 -0.0194 -0.0017 0.0003 -0.0179
6 0.0226 0.0016 0.0001 -0.0019 0.0266 -0.0009 0.0017 -0.0248
7 0.0018 0.0013 0.0008 0.0001 -0.0034 -0.0027 0.0030 -0.0037
8 -0.0002 0.0015 0.0012 0.0000 0.0018 -0.0004 0.0007 0.0017
9 0.0029 -0.0001 -0.0000 0.0001 0.0018 0.0007 -0.0000 -0.0013
10 -0.0008 0.0001 -0.0007 -0.0001 -0.0015 0.0014 -0.0016 -0.0011
11 0.0002 -0.0001 -0.0002 -0.0000 0.0003 -0.0002 -0.0009 0.0004
12 0.0004 -0.0000 0.0001 -0.0003 -0.0016 -0.0004 -0.0003 0.0018
13 -0.0004 0.0003 -0.0005 -0.0001 0.0001 0.0003 -0.0008 0.0004
14 -0.0005 0.0004 -0.0010 -0.0001 0.0010 0.0007 -0.0015 0.0012
15 -0.0003 -0.0000 0.0000 0.0000 -0.0005 0.0001 0.0000 0.0005
16 -0.0009 0.0008 -0.0014 -0.0001 0.0016 0.0001 -0.0011 0.0017
17 -0.0020 0.0004 0.0007 0.0000 -0.0026 -0.0004 0.0020 -0.0028
18 0.0070 -0.0000 0.0001 -0.0000 0.0001 -0.0001 0.0000 -0.0004
19 -0.0001 0.0000 -0.0005 -0.0001 -0.0002 0.0006 -0.0007 -0.0001
20 0.0005 -0.0002 -0.0000 0.0000 0.0005 -0.0000 -0.0003 0.0005
21 -0.0016 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0001 -0.0000
22 0.0040 -0.0008 -0.0002 0.0000 0.0008 -0.0010 -0.0004 0.0009
23 0.0053 0.0017 0.0007 -0.0001 0.0000 -0.0005 0.0001 0.0000
24 0.0186 0.0001 0.0000 0.0001 -0.0006 0.0003 -0.0001 0.0005
25 -0.0010 -0.0004 -0.0002 0.0000 0.0001 0.0000 -0.0001 0.0001
26 0.0005 -0.0002 0.0002 0.0001 -0.0001 0.0002 -0.0001 -0.0000
27 -0.0041 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000
28 0.0088 -0.0063 0.0005 0.0006 -0.0023 0.0007 0.0033 -0.0027
29 0.0118 -0.0030 0.0003 0.0001 -0.0046 0.0002 0.0038 -0.0049
30 -0.0755 0.0005 -0.0001 0.0011 0.0002 -0.0005 0.0003 0.0001
31 -0.0106 0.0011 0.0007 -0.0001 0.0019 0.0001 -0.0024 0.0022
32 -0.0126 0.0001 -0.0011 -0.0000 0.0032 0.0012 -0.0035 0.0036
33 0.0347 -0.0000 -0.0001 0.0003 -0.0004 0.0001 0.0003 0.0002
34 -0.0000 0.0939 -0.0996 -0.0060 0.0033 -0.0085 -0.0024 0.0049
35 -0.0001 -0.0996 0.2981 0.0135 0.0051 -0.0143 -0.0014 0.0046
36 0.0003 -0.0060 0.0135 0.0455 -0.0111 0.0239 0.0029 0.0109
37 -0.0004 0.0033 0.0051 -0.0111 0.0759 0.0424 -0.0653 0.0039
38 0.0001 -0.0085 -0.0143 0.0239 0.0424 0.1209 -0.1208 0.0050
39 0.0003 -0.0024 -0.0014 0.0029 -0.0653 -0.1208 0.2374 0.0061
40 0.0002 0.0049 0.0046 0.0109 0.0039 0.0050 0.0061 0.0958
41 -0.0002 -0.0117 -0.0131 -0.0235 0.0071 0.0081 0.0131 0.0530
42 0.0000 0.0014 -0.0001 -0.0002 -0.0096 -0.0123 -0.0237 0.0874
43 -0.0002 0.0001 0.0002 0.0000 -0.0003 -0.0003 0.0005 -0.0005
44 -0.0000 -0.0010 0.0005 0.0001 -0.0001 0.0001 0.0001 -0.0001
45 -0.0026 -0.0000 0.0000 0.0002 0.0010 0.0005 -0.0001 -0.0008
41 42 43 44 45
1 -0.0431 -0.0788 0.0006 0.0016 -0.0002
2 -0.1032 -0.0981 -0.0007 0.0009 -0.0000
3 -0.0983 -0.2114 -0.0005 -0.0000 -0.0060
4 -0.0046 -0.0011 0.0119 0.0125 -0.0007
5 -0.0017 0.0019 -0.0133 -0.0183 -0.0003
6 0.0013 0.0056 -0.0004 -0.0012 0.0087
7 -0.0027 -0.0026 -0.1038 0.1090 0.0052
8 -0.0003 -0.0010 0.1030 -0.2918 -0.0104
9 -0.0003 0.0005 0.0056 -0.0104 -0.0400
10 0.0013 0.0017 -0.0193 -0.0017 0.0023
11 -0.0002 0.0008 0.0338 0.0049 -0.0022
12 0.0002 -0.0007 0.0018 0.0001 0.0021
13 0.0004 0.0008 0.0002 0.0004 0.0000
14 0.0007 0.0014 -0.0006 0.0007 0.0004
15 -0.0001 -0.0001 -0.0001 -0.0000 -0.0013
16 0.0001 0.0009 -0.0039 -0.0007 0.0006
17 -0.0003 -0.0017 -0.0045 0.0019 -0.0000
18 0.0001 -0.0001 0.0004 0.0000 0.0031
19 0.0005 0.0008 -0.0026 -0.0003 0.0000
20 -0.0000 0.0002 0.0018 -0.0001 -0.0001
21 -0.0000 0.0000 0.0002 0.0000 -0.0001
22 -0.0010 0.0002 0.0013 0.0001 -0.0002
23 -0.0005 -0.0001 0.0008 0.0004 -0.0001
24 -0.0002 -0.0002 -0.0001 0.0000 -0.0006
25 0.0000 0.0000 0.0000 0.0001 -0.0001
26 0.0001 0.0001 -0.0001 -0.0001 0.0002
27 0.0000 -0.0000 -0.0000 -0.0000 -0.0004
28 0.0008 -0.0029 -0.0014 -0.0048 0.0006
29 0.0002 -0.0032 0.0000 -0.0017 -0.0008
30 0.0004 0.0006 0.0008 0.0001 0.0112
31 -0.0000 0.0021 -0.0000 0.0006 0.0001
32 0.0012 0.0031 -0.0040 -0.0022 0.0011
33 -0.0002 0.0000 -0.0002 -0.0000 -0.0026
34 -0.0117 0.0014 0.0001 -0.0010 -0.0000
35 -0.0131 -0.0001 0.0002 0.0005 0.0000
36 -0.0235 -0.0002 0.0000 0.0001 0.0002
37 0.0071 -0.0096 -0.0003 -0.0001 0.0010
38 0.0081 -0.0123 -0.0003 0.0001 0.0005
39 0.0131 -0.0237 0.0005 0.0001 -0.0001
40 0.0530 0.0874 -0.0005 -0.0001 -0.0008
41 0.1083 0.1078 -0.0003 0.0001 -0.0003
42 0.1078 0.2294 -0.0004 -0.0000 0.0004
43 -0.0003 -0.0004 0.1177 -0.1158 -0.0078
44 0.0001 -0.0000 -0.1158 0.3045 0.0116
45 -0.0003 0.0004 -0.0078 0.0116 0.0254
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.1244 [ 0.5974]
d_dipole_x/ = -0.0843 [ -0.4047]
d_dipole_x/ = -0.0183 [ -0.0877]
d_dipole_x/ = 0.0272 [ 0.1306]
d_dipole_x/ = -0.1973 [ -0.9479]
d_dipole_x/ = -0.0162 [ -0.0777]
d_dipole_x/ = 0.9834 [ 4.7235]
d_dipole_x/ = 0.0731 [ 0.3510]
d_dipole_x/ = -0.0661 [ -0.3173]
d_dipole_x/ = -1.3455 [ -6.4625]
d_dipole_x/ = 0.5894 [ 2.8309]
d_dipole_x/ = 0.0820 [ 0.3939]
d_dipole_x/ = 0.1497 [ 0.7188]
d_dipole_x/ = 0.0773 [ 0.3711]
d_dipole_x/ = 0.0133 [ 0.0638]
d_dipole_x/ = 2.4363 [ 11.7023]
d_dipole_x/ = -0.2335 [ -1.1215]
d_dipole_x/ = -0.1016 [ -0.4878]
d_dipole_x/ = -1.8242 [ -8.7621]
d_dipole_x/ = 0.0544 [ 0.2613]
d_dipole_x/ = 0.0335 [ 0.1608]
d_dipole_x/ = -1.2004 [ -5.7658]
d_dipole_x/ = -0.3916 [ -1.8810]
d_dipole_x/ = 0.0713 [ 0.3425]
d_dipole_x/ = 0.1165 [ 0.5594]
d_dipole_x/ = -0.0514 [ -0.2467]
d_dipole_x/ = 0.0141 [ 0.0676]
d_dipole_x/ = 1.3171 [ 6.3262]
d_dipole_x/ = 0.4735 [ 2.2745]
d_dipole_x/ = -0.0293 [ -0.1405]
d_dipole_x/ = -0.7494 [ -3.5994]
d_dipole_x/ = -0.4819 [ -2.3145]
d_dipole_x/ = -0.0033 [ -0.0157]
d_dipole_x/ = 0.0137 [ 0.0659]
d_dipole_x/ = 0.0752 [ 0.3611]
d_dipole_x/ = 0.0031 [ 0.0151]
d_dipole_x/ = 0.0013 [ 0.0064]
d_dipole_x/ = -0.0081 [ -0.0390]
d_dipole_x/ = 0.0274 [ 0.1318]
d_dipole_x/ = -0.0097 [ -0.0466]
d_dipole_x/ = -0.0152 [ -0.0730]
d_dipole_x/ = -0.0323 [ -0.1552]
d_dipole_x/ = 0.0039 [ 0.0187]
d_dipole_x/ = 0.0471 [ 0.2260]
d_dipole_x/ = 0.0142 [ 0.0681]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0439 [ 0.2108]
d_dipole_y/ = 0.0856 [ 0.4109]
d_dipole_y/ = -0.0159 [ -0.0765]
d_dipole_y/ = 0.0078 [ 0.0374]
d_dipole_y/ = -0.7947 [ -3.8171]
d_dipole_y/ = -0.0082 [ -0.0393]
d_dipole_y/ = 0.6003 [ 2.8833]
d_dipole_y/ = 0.3750 [ 1.8010]
d_dipole_y/ = -0.0284 [ -0.1363]
d_dipole_y/ = -0.3427 [ -1.6461]
d_dipole_y/ = -0.5542 [ -2.6618]
d_dipole_y/ = 0.0189 [ 0.0908]
d_dipole_y/ = 0.0480 [ 0.2303]
d_dipole_y/ = 0.2729 [ 1.3107]
d_dipole_y/ = -0.0241 [ -0.1156]
d_dipole_y/ = 0.1391 [ 0.6683]
d_dipole_y/ = 1.1241 [ 5.3991]
d_dipole_y/ = -0.0471 [ -0.2264]
d_dipole_y/ = -0.1115 [ -0.5354]
d_dipole_y/ = -0.4155 [ -1.9958]
d_dipole_y/ = 0.0206 [ 0.0989]
d_dipole_y/ = -0.4294 [ -2.0625]
d_dipole_y/ = -0.5644 [ -2.7110]
d_dipole_y/ = 0.0361 [ 0.1733]
d_dipole_y/ = -0.0203 [ -0.0973]
d_dipole_y/ = 0.2136 [ 1.0261]
d_dipole_y/ = 0.0063 [ 0.0301]
d_dipole_y/ = 0.2717 [ 1.3049]
d_dipole_y/ = 1.7101 [ 8.2140]
d_dipole_y/ = 0.0713 [ 0.3425]
d_dipole_y/ = -0.2922 [ -1.4035]
d_dipole_y/ = -1.3671 [ -6.5664]
d_dipole_y/ = -0.0369 [ -0.1770]
d_dipole_y/ = 0.0271 [ 0.1302]
d_dipole_y/ = -0.1572 [ -0.7548]
d_dipole_y/ = -0.0068 [ -0.0327]
d_dipole_y/ = 0.0262 [ 0.1260]
d_dipole_y/ = 0.0772 [ 0.3706]
d_dipole_y/ = 0.0031 [ 0.0151]
d_dipole_y/ = 0.0253 [ 0.1217]
d_dipole_y/ = 0.0816 [ 0.3918]
d_dipole_y/ = -0.0011 [ -0.0051]
d_dipole_y/ = 0.0019 [ 0.0093]
d_dipole_y/ = -0.0060 [ -0.0289]
d_dipole_y/ = 0.0227 [ 0.1091]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0014 [ 0.0069]
d_dipole_z/ = 0.0068 [ 0.0325]
d_dipole_z/ = 0.0817 [ 0.3927]
d_dipole_z/ = -0.0097 [ -0.0464]
d_dipole_z/ = 0.0054 [ 0.0260]
d_dipole_z/ = -0.1602 [ -0.7694]
d_dipole_z/ = -0.0594 [ -0.2851]
d_dipole_z/ = -0.0001 [ -0.0004]
d_dipole_z/ = 0.0023 [ 0.0109]
d_dipole_z/ = 0.0687 [ 0.3298]
d_dipole_z/ = -0.0433 [ -0.2080]
d_dipole_z/ = -0.2632 [ -1.2644]
d_dipole_z/ = 0.0103 [ 0.0493]
d_dipole_z/ = -0.0053 [ -0.0257]
d_dipole_z/ = 0.2929 [ 1.4068]
d_dipole_z/ = -0.1376 [ -0.6611]
d_dipole_z/ = 0.0246 [ 0.1183]
d_dipole_z/ = 0.3660 [ 1.7579]
d_dipole_z/ = 0.0930 [ 0.4469]
d_dipole_z/ = -0.0033 [ -0.0160]
d_dipole_z/ = -0.4132 [ -1.9847]
d_dipole_z/ = 0.0562 [ 0.2698]
d_dipole_z/ = 0.0227 [ 0.1090]
d_dipole_z/ = -0.3083 [ -1.4810]
d_dipole_z/ = 0.0106 [ 0.0509]
d_dipole_z/ = 0.0027 [ 0.0131]
d_dipole_z/ = 0.2757 [ 1.3242]
d_dipole_z/ = -0.0651 [ -0.3128]
d_dipole_z/ = -0.0159 [ -0.0765]
d_dipole_z/ = 0.3112 [ 1.4947]
d_dipole_z/ = 0.0211 [ 0.1015]
d_dipole_z/ = 0.0213 [ 0.1025]
d_dipole_z/ = -0.3678 [ -1.7668]
d_dipole_z/ = 0.0048 [ 0.0230]
d_dipole_z/ = -0.0105 [ -0.0505]
d_dipole_z/ = 0.0746 [ 0.3582]
d_dipole_z/ = 0.0194 [ 0.0932]
d_dipole_z/ = 0.0759 [ 0.3644]
d_dipole_z/ = -0.0353 [ -0.1698]
d_dipole_z/ = -0.0240 [ -0.1152]
d_dipole_z/ = -0.0695 [ -0.3340]
d_dipole_z/ = -0.0353 [ -0.1696]
d_dipole_z/ = 0.0091 [ 0.0438]
d_dipole_z/ = -0.0048 [ -0.0231]
d_dipole_z/ = 0.1253 [ 0.6020]
triangle hessian written to /home/bylaska/SNWC/tntjob_66266/dft-b3lyp-C5H6N2O2-66266.hess
derivative dipole written to /home/bylaska/SNWC/tntjob_66266/dft-b3lyp-C5H6N2O2-66266.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/SNWC/tntjob_66266/dft-b3lyp-C5H6N2O2-66266.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 -5.1184076D+00 4.3323559D-01 3.4337647D-01 1.2000000D+01
C 2 -2.2953901D+00 5.0785470D-01 1.5996410D-01 1.2000000D+01
C 3 -9.3559612D-01 2.6572253D+00 9.6346293D-02 1.2000000D+01
N 4 1.6612060D+00 2.6813677D+00 -7.6290881D-02 1.4003070D+01
H 5 2.6245727D+00 4.3196327D+00 -1.2444979D-01 1.0078250D+00
C 6 3.1278909D+00 5.1833520D-01 -2.0150870D-01 1.2000000D+01
O 7 5.4152689D+00 5.6104123D-01 -3.5468742D-01 1.5994910D+01
N 8 1.7081659D+00 -1.6707724D+00 -1.3282605D-01 1.4003070D+01
H 9 2.6931091D+00 -3.3030229D+00 -2.1568357D-01 1.0078250D+00
C 10 -9.2912421D-01 -1.8959374D+00 4.1801377D-02 1.2000000D+01
O 11 -1.9104814D+00 -3.9746368D+00 8.5437049D-02 1.5994910D+01
H 12 -5.9035009D+00 2.3327378D+00 4.4610490D-01 1.0078250D+00
H 13 -5.7171171D+00 -6.1949148D-01 2.0103868D+00 1.0078250D+00
H 14 -5.9346118D+00 -5.2979653D-01 -1.2855437D+00 1.0078250D+00
H 15 -1.8122925D+00 4.5000864D+00 1.7775673D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.03509D+01
2 -8.83553D-01 4.86395D+01
3 2.12611D-01 1.01267D-01 4.49956D+01
4 -1.75781D+01 1.54819D-01 8.04985D-01 5.54383D+01
5 -3.46842D-01 -7.29369D+00 -1.77453D-03 1.00195D+01 5.71556D+01
6 7.42470D-01 -1.98366D-02 -5.39694D+00 -2.79259D+00 -1.12031D-01 1.21865D+01
7 -1.72745D+00 -2.26049D+00 9.05018D-02 -1.80967D+01 -1.04566D+01 7.44609D-01 5.52491D+01
8 -8.75992D-01 3.20032D-01 6.01178D-02 -1.26365D+01 -3.06460D+01 5.18661D-01 3.75307D+00 6.97262D+01
9 1.33303D-01 1.67262D-01 -8.71550D-02 7.50867D-01 3.94630D-01 -4.86408D+00 -3.01270D+00 4.43535D-01 1.13392D+01
10 1.75801D-01 -3.32227D-01 2.71665D-02 -2.52580D+00 -3.53018D+00 1.80309D-01 -2.32799D+01 1.00635D+00 1.36935D+00 5.27818D+01
11 1.10173D-01 -2.02322D-01 -1.44934D-02 -3.24060D+00 1.28568D+00 2.16993D-01 -1.71000D+00 -1.12469D+01 1.79742D-02 7.42140D+00
12 7.02629D-02 8.56862D-03 7.38377D-01 2.45880D-01 3.21050D-01 7.03173D-01 1.19977D+00 -2.07892D-01 -2.91695D+00 -3.30306D+00
13 -2.50696D-02 -3.36605D-01 3.71562D-02 -1.39457D+00 1.09016D+00 1.48705D-01 -3.33988D+00 -8.99206D+00 -7.44257D-03 -4.43365D+01
14 -3.86772D-02 1.23549D-01 1.57030D-04 5.74966D-01 8.21316D-01 -3.55340D-02 4.89413D-01 2.55384D+00 1.68191D-02 -4.36831D+01
15 -1.43296D-02 3.37777D-02 6.15647D-01 1.90421D-01 -1.51167D-03 6.40391D-01 5.52464D-01 7.33148D-01 -2.06530D+00 2.51019D+00
16 -1.79953D-02 4.73984D-02 3.83739D-03 1.48639D-01 3.56140D-01 -3.07471D-03 -2.59388D+00 2.49020D+00 1.90555D-01 -1.21006D+01
17 -4.30422D-02 -4.45746D-01 -1.02737D-02 1.05854D-02 -2.75093D+00 -2.86134D-02 5.39196D+00 1.98317D+00 -3.35056D-01 9.74479D-01
18 -1.66319D-02 1.16305D-02 -4.35672D-03 9.53789D-02 -1.87172D-02 6.64485D-02 4.85829D-01 -1.43172D-01 -2.77062D-01 6.41973D-01
19 -4.18464D-02 -6.21526D-02 -4.35238D-03 -5.22547D-02 1.30101D-01 1.90132D-03 1.32027D-01 2.57357D-01 1.65269D-02 -4.44439D+00
20 1.09035D-01 6.91828D-02 -4.59749D-03 -8.78475D-02 3.84789D-01 9.85222D-03 -1.24954D+00 -7.92042D-01 6.94584D-02 4.44173D+00
21 -1.47857D-02 1.66843D-03 -5.21258D-02 -7.38596D-02 -3.02835D-02 -7.48517D-02 -5.33200D-02 2.23057D-02 3.45761D-01 3.59513D-01
22 1.43379D-01 3.47560D-01 1.23641D-02 -2.18952D+00 1.89953D+00 2.14921D-01 -1.83407D+00 -4.13144D-01 1.18500D-01 2.81965D+00
23 -3.55153D-02 -4.28312D-01 -6.15199D-03 2.44162D+00 1.70874D+00 -1.49141D-01 -1.41312D+00 -4.42818D-01 8.94392D-02 2.81209D-01
24 4.41653D-02 -4.58786D-02 1.92509D-01 2.78159D-01 -1.80710D-01 6.81628D-01 -4.55385D-03 -5.68590D-02 1.23880D-02 -1.62713D-01
25 -9.89138D-02 4.51563D-01 1.75358D-02 -1.89795D+00 -6.56196D-01 1.93425D-01 -2.83743D-01 1.39030D-01 7.74696D-03 -1.02413D+00
26 -4.31592D-02 1.30570D-01 2.86578D-03 -5.06346D-01 2.80275D-01 2.41809D-02 -6.14894D-02 1.34498D-01 7.37523D-03 -1.30891D+00
27 8.17474D-03 -2.75393D-02 4.21881D-02 1.99075D-01 8.88141D-03 1.10000D+00 -1.25220D-02 -3.64343D-02 -1.97547D-01 1.72139D-01
28 -1.70307D+00 2.35106D+00 1.51758D-01 -1.22377D+01 3.66811D+00 3.93910D-01 4.67401D+00 -6.64457D-01 -3.02436D-01 -2.69022D+00
29 8.26977D-01 2.86523D-01 -5.89766D-02 4.64759D+00 -1.23619D+01 -3.71344D-01 -1.88437D+00 -4.18957D+00 7.42267D-02 2.35482D+00
30 2.11145D-01 -2.08088D-01 1.69503D-01 2.89391D-01 -3.44312D-01 -6.93080D+00 -5.53379D-01 -1.05291D-01 3.11974D-01 2.70025D-01
31 2.02645D-03 1.20037D-01 -4.12934D-03 1.42867D+00 -5.02853D-02 1.35013D-02 -4.67661D-01 4.53505D-01 5.13794D-02 2.68423D-01
32 -3.47143D-01 1.29153D-01 2.76601D-02 -1.26660D+00 -5.48964D+00 5.45110D-03 1.39224D+00 2.08928D-01 -9.34484D-02 -7.66584D-01
33 -2.67856D-02 1.94074D-02 -2.18796D-01 3.63834D-02 -6.12720D-02 1.63203D+00 1.31217D-01 -1.15319D-02 2.06313D-01 -5.20666D-02
34 -2.41821D+01 2.53400D+01 1.39731D+00 -4.09405D+00 9.10931D+00 4.63420D-01 3.67076D-01 4.32068D-01 -2.15907D-02 2.95431D-02
35 2.61565D+01 -7.87287D+01 -3.46310D+00 5.01791D-02 8.60678D-01 3.62444D-02 2.18352D-01 3.46199D-01 -8.30838D-03 -1.74550D-01
36 1.45884D+00 -3.46102D+00 -1.37785D+01 2.96634D-01 -5.56725D-01 -5.46597D-01 2.71258D-02 3.29768D-03 3.68483D-02 -2.22258D-02
37 -1.87096D+01 -1.01937D+01 1.70406D+01 -4.27370D+00 -5.58361D+00 7.65178D+00 -9.66480D-01 5.06327D-01 5.26070D-01 -4.06038D-01
38 -9.59468D+00 -3.29547D+01 3.14498D+01 -1.39234D+00 -4.91141D-01 -2.58028D-01 -7.78409D-01 -1.24914D-01 1.98801D-01 3.66323D-01
39 1.67685D+01 3.14604D+01 -6.28760D+01 1.02089D+00 8.54023D-02 4.86670D-01 8.60007D-01 2.14126D-01 -1.25609D-02 -4.15313D-01
40 -2.38924D+01 -1.30122D+01 -2.30147D+01 -5.38766D+00 -5.15224D+00 -7.13357D+00 -1.06715D+00 4.87138D-01 -3.64481D-01 -3.03686D-01
41 -1.23971D+01 -2.96689D+01 -2.82545D+01 -1.31887D+00 -5.01370D-01 3.71673D-01 -7.66955D-01 -9.81368D-02 -9.79046D-02 3.55500D-01
42 -2.26650D+01 -2.82178D+01 -6.07780D+01 -3.15228D-01 5.46914D-01 1.60475D+00 -7.55233D-01 -2.88412D-01 1.51956D-01 4.64581D-01
43 1.69560D-01 -1.90399D-01 -1.38344D-01 3.42791D+00 -3.83209D+00 -1.10673D-01 -2.98579D+01 2.96065D+01 1.60203D+00 -5.13871D+00
44 4.49773D-01 2.51619D-01 -9.07351D-03 3.60259D+00 -5.26085D+00 -3.36806D-01 3.13541D+01 -8.38937D+01 -2.99375D+00 -4.60638D-01
45 -6.53572D-02 -5.67256D-03 -1.73296D+00 -2.09078D-01 -8.24143D-02 2.49590D+00 1.50891D+00 -2.98360D+00 -1.14957D+01 6.09774D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.60284D+01
12 1.40023D-01 3.95873D+00
13 -4.42677D+01 2.44797D+00 1.65250D+02
14 -9.64613D+01 1.94943D+00 1.73385D+02 3.71565D+02
15 1.84908D+00 -1.50070D+00 -8.91635D+00 -8.35979D+00 1.11764D+01
16 3.23925D+00 5.42933D-01 6.22898D+00 -5.70114D+00 -5.09225D-01 8.12378D+01
17 -1.72790D+01 -2.15875D-01 5.15173D+00 -6.87423D+00 -4.36604D-01 1.15621D+00 4.93771D+01
18 -6.10781D-01 -4.65715D+00 -7.53865D-01 -1.55037D-01 -3.04699D-01 -4.75115D+00 3.38010D-01 1.74731D+01
19 2.71359D+00 4.25128D-01 -6.86529D-01 -1.96815D-01 -2.15726D-02 -4.70910D+01 -8.24103D-01 2.76568D+00 4.92546D+01
20 5.23336D-01 -3.07082D-01 -4.35737D-01 1.82110D+00 6.26000D-02 -6.95638D-01 -8.25726D+00 1.61121D-02 7.05302D-01 6.19400D+00
21 -7.28193D-02 1.32397D+00 1.03664D-01 2.18953D-01 -9.13709D-01 3.44819D+00 3.36068D-02 -6.04569D+00 -3.27081D+00 -3.29993D-03
22 -9.05554D-02 -1.44618D-01 -8.34226D-01 1.12974D+00 1.28428D-01 -1.24660D+01 -7.16287D-01 5.32644D-01 -4.50333D+00 -4.54708D+00
23 -4.80284D+00 -8.39095D-02 1.09140D+00 -1.09365D+00 -9.96322D-02 -3.80563D+00 -1.81085D+01 8.98371D-02 -2.66982D+00 2.13394D-01
24 -4.17164D-03 6.90770D-01 2.13927D-01 -2.43841D-02 8.10930D-01 5.69655D-01 -3.24646D-02 -4.37286D+00 4.60273D-01 2.87372D-01
25 -8.21803D-01 1.29556D-01 1.10205D+00 -8.83628D-01 -1.52185D-02 7.42561D+00 -4.79151D+00 -5.71417D-01 -8.64744D-01 6.34111D-01
26 -6.52660D-01 6.94812D-02 6.99476D-01 -9.58840D-01 -7.61674D-02 5.30554D+00 -6.64090D+00 -4.21776D-01 1.97790D-01 1.11708D+00
27 -1.02381D-03 1.02747D+00 3.70102D-02 1.44704D-01 1.07517D+00 -9.19617D-01 -1.18345D-01 -3.09422D-01 1.36555D-01 1.41610D-02
28 1.94424D+00 1.77771D-01 -3.29891D-01 5.84817D-01 1.84700D-02 -1.50281D+00 -7.03991D+00 -5.97798D-02 1.05391D+00 1.37175D+00
29 -7.63129D-01 -1.60805D-01 -6.40449D-02 -6.16207D-01 -4.12895D-03 -2.68674D+00 3.02661D+00 2.31308D-01 4.53460D-02 -6.68525D-01
30 -6.86059D-02 -3.90614D-01 2.30183D-01 2.91210D-01 -1.96489D-01 4.49849D-01 6.60790D-01 -1.18247D+00 -9.57808D-02 -1.17072D-01
31 -5.49816D-01 -2.39604D-02 1.33300D-01 -4.94689D-02 -1.29504D-02 9.72827D-02 1.68781D+00 4.83079D-02 -4.36259D-01 -4.21792D-01
32 1.70794D-02 5.02671D-02 1.23605D-01 3.49864D-01 -1.08810D-03 5.69092D-01 1.60084D-01 -4.20987D-02 -4.20611D-01 -8.22138D-02
33 1.02843D-02 2.79442D-02 -1.00065D-01 -1.27849D-01 -6.25690D-02 -6.66316D-02 -1.46726D-01 5.02504D-01 -7.99986D-03 2.91891D-02
34 -2.99477D-02 -1.02453D-02 2.69356D-01 3.54428D-01 -1.41550D-02 2.42963D-01 1.14152D-01 -1.43344D-02 1.65258D-03 -5.29624D-02
35 -4.14926D-02 1.74290D-02 -5.17180D-01 -1.00204D+00 1.49610D-02 -3.91205D-01 1.98641D-01 3.14843D-02 -1.14261D-01 -7.21463D-03
36 -1.04553D-02 -7.62270D-02 -5.36136D-02 -7.52997D-02 1.24258D-02 -2.90468D-02 3.17343D-03 -1.02370D-02 -1.63077D-02 2.25439D-03
37 7.89835D-02 -4.35383D-01 1.38445D-01 9.87059D-01 -4.81116D-01 4.69067D-01 -7.45116D-01 2.73277D-02 -4.30312D-02 1.26805D-01
38 -4.82906D-02 -1.01126D-01 3.47082D-01 7.00353D-01 6.73903D-02 3.39362D-02 -1.11542D-01 -2.74702D-02 1.40867D-01 -4.87459D-03
39 -2.31515D-01 -7.87273D-02 -8.10262D-01 -1.45054D+00 3.53119D-02 -3.12705D-01 5.87972D-01 2.17280D-03 -1.86414D-01 -8.11824D-02
40 9.83837D-02 4.74357D-01 3.98134D-01 1.19995D+00 4.85867D-01 4.92607D-01 -8.14419D-01 -1.15530D-01 -2.73571D-02 1.36879D-01
41 -5.27926D-02 6.60046D-02 3.64987D-01 6.86227D-01 -7.67150D-02 3.06049D-02 -9.16464D-02 2.26850D-02 1.35129D-01 -9.34145D-03
42 2.19962D-01 -1.90839D-01 7.84565D-01 1.34501D+00 -1.05157D-01 2.53387D-01 -4.86350D-01 -4.03662D-02 1.95864D-01 6.10189D-02
43 8.98650D+00 4.92212D-01 2.08027D-01 -5.75324D-01 -1.06484D-01 -1.12987D+00 -1.30404D+00 1.18621D-01 -6.44389D-01 4.36278D-01
44 1.30968D+00 3.85955D-02 4.41431D-01 7.15264D-01 -5.69237D-03 -1.91200D-01 5.55345D-01 8.91248D-03 -6.83736D-02 -1.44982D-02
45 -5.75273D-01 5.68147D-01 2.52644D-02 3.86199D-01 -1.27072D+00 1.83187D-01 -7.06856D-03 8.85664D-01 7.70310D-03 -1.36643D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.63737D+00
22 3.39665D-01 4.84095D+01
23 1.64955D-01 -4.85075D+00 5.70477D+01
24 1.34977D+00 -3.07203D+00 8.61630D-01 4.46795D+00
25 4.36441D-03 -4.54446D+01 4.32405D+01 3.20468D+00 1.67163D+02
26 9.07406D-03 4.30640D+01 -9.15686D+01 -3.80138D+00 -1.74351D+02 3.53670D+02
27 -9.11992D-01 3.20987D+00 -3.72369D+00 -4.42184D+00 -1.21177D+01 1.55488D+01 1.66595D+01
28 -1.99412D-02 -1.60635D+01 3.97455D+00 8.59762D-01 -3.70121D+00 5.66029D-01 2.77808D-01 4.79412D+01
29 -1.70585D-02 1.23745D+00 -1.11607D+01 -1.66204D-01 1.04245D+01 2.82368D+00 -6.73076D-01 1.00918D+01 7.37134D+01
30 5.12811D-01 9.02010D-01 -4.12747D-01 -3.98115D+00 6.57091D-01 -4.49938D-01 2.64080D-01 -2.26654D+00 -2.50028D-01 1.69221D+01
31 1.72951D-02 -3.80863D+00 -5.37833D+00 2.81132D-01 1.38511D+00 -7.22441D-02 -1.64178D-01 -1.39308D+01 -1.46872D+01 4.17440D-01
32 2.82395D-02 -3.76869D+00 -9.34256D-01 2.30370D-01 -8.20653D-01 -5.43440D-01 5.88588D-02 -1.42694D+01 -4.08812D+01 5.78335D-01
33 -9.96444D-02 2.70124D-01 3.55515D-01 1.24054D+00 -2.49936D-01 1.24060D-01 -1.03077D+00 6.34826D-01 8.54424D-01 -5.45002D+00
34 -5.17158D-04 -2.06057D-01 4.59747D-01 1.78266D-02 -4.14316D-01 -2.44543D-01 1.93353D-02 -1.81611D+00 -8.62097D-01 1.44691D-01
35 6.73338D-03 -6.28692D-02 1.99129D-01 4.26852D-03 -2.26102D-01 1.98322D-01 1.94630D-02 1.43888D-01 8.37672D-02 -1.96056D-02
36 6.81943D-03 1.01205D-02 -2.06621D-02 3.80750D-02 2.17840D-03 5.16106D-02 -5.25333D-02 1.65054D-01 3.62226D-02 3.16812D-01
37 1.75827D-02 2.21781D-01 5.48294D-03 -1.55384D-01 1.29362D-01 -6.12618D-02 1.92674D-02 -6.64267D-01 -1.30852D+00 5.79350D-02
38 -1.20050D-02 -2.70286D-01 -1.25533D-01 8.44457D-02 8.86133D-03 1.66287D-01 -7.99870D-03 1.89478D-01 5.79863D-02 -1.40290D-01
39 2.61423D-02 -1.08188D-01 2.99188D-02 -1.92446D-02 -7.08239D-02 -5.29966D-02 -8.50905D-03 9.57363D-01 1.10613D+00 9.19884D-02
40 -7.67095D-03 2.40069D-01 4.17373D-03 1.25317D-01 1.24289D-01 -4.80032D-02 -4.04104D-02 -7.86515D-01 -1.41854D+00 2.51959D-02
41 -8.93576D-03 -2.68287D-01 -1.20855D-01 -4.71871D-02 2.26437D-02 1.46119D-01 1.23685D-02 2.29424D-01 6.98925D-02 1.07470D-01
42 3.19933D-03 4.92661D-02 -3.07168D-02 -5.31970D-02 4.39029D-02 7.16046D-02 -1.07600D-02 -8.47909D-01 -9.25089D-01 1.83530D-01
43 4.77962D-02 3.49009D-01 2.24461D-01 -3.18432D-02 2.05678D-02 -1.41090D-01 -2.77759D-02 -3.99520D-01 1.36352D-03 2.40565D-01
44 4.49594D-03 3.61975D-02 1.11851D-01 1.07043D-03 9.84504D-02 -1.32672D-01 -3.70337D-03 -1.37132D+00 -4.77752D-01 4.14873D-02
45 -1.53308D-02 -5.24953D-02 -2.73439D-02 -1.59720D-01 -9.30181D-02 1.72119D-01 -3.87063D-01 1.64996D-01 -2.27445D-01 3.21672D+00
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.42298D+01
32 1.67715D+01 4.08029D+01
33 -6.64719D-01 -7.88909D-01 2.17223D+00
34 2.61752D-01 3.57885D-02 -1.13706D-02 9.31654D+01
35 1.70517D-01 -2.75203D-01 -1.49503D-02 -9.88251D+01 2.95816D+02
36 -2.05519D-02 -6.01013D-03 7.95834D-02 -5.94035D+00 1.34115D+01 4.51593D+01
37 4.82778D-01 7.95739D-01 -1.07171D-01 3.22592D+00 5.09190D+00 -1.09840D+01 7.52625D+01
38 3.10123D-02 3.11282D-01 3.55406D-02 -8.47082D+00 -1.41943D+01 2.37282D+01 4.20371D+01 1.19969D+02
39 -5.87007D-01 -8.68805D-01 6.77543D-02 -2.35480D+00 -1.35777D+00 2.83313D+00 -6.48407D+01 -1.19904D+02 2.35571D+02
40 5.55466D-01 9.03078D-01 5.38462D-02 4.90938D+00 4.59776D+00 1.08583D+01 3.86304D+00 4.97705D+00 6.07523D+00 9.50697D+01
41 -4.95769D-03 2.88874D-01 -3.80816D-02 -1.16340D+01 -1.30068D+01 -2.32795D+01 7.02599D+00 8.04358D+00 1.29772D+01 5.26127D+01
42 5.10813D-01 7.81891D-01 8.78818D-03 1.41134D+00 -1.17302D-01 -1.55442D-01 -9.50829D+00 -1.21956D+01 -2.35436D+01 8.66874D+01
43 -8.84219D-03 -9.93297D-01 -5.34485D-02 8.70856D-02 2.23532D-01 2.27262D-02 -3.07244D-01 -2.48199D-01 5.10713D-01 -4.66008D-01
44 1.52804D-01 -5.47019D-01 -6.94532D-03 -1.02057D+00 4.93940D-01 7.30508D-02 -1.27007D-01 9.09409D-02 8.14928D-02 -1.08538D-01
45 1.50023D-02 2.73214D-01 -6.48860D-01 -8.92594D-03 9.80705D-03 2.31905D-01 1.01698D+00 5.32921D-01 -1.14905D-01 -7.45834D-01
41 42 43 44 45
----- ----- ----- ----- -----
41 1.07466D+02
42 1.06999D+02 2.27577D+02
43 -2.73719D-01 -4.29476D-01 1.16806D+02
44 1.05984D-01 -4.87175D-02 -1.14853D+02 3.02168D+02
45 -2.94839D-01 3.71907D-01 -7.69736D+00 1.14649D+01 2.51713D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -48.21 -20.30 28.28 39.54 62.38 75.67
1 -0.03283 -0.02824 0.00932 -0.05552 -0.03951 0.03129
2 -0.01219 0.02218 0.01516 0.00698 0.05875 0.13341
3 -0.00616 0.00813 0.04063 -0.09843 0.10396 -0.05391
4 -0.03326 -0.02616 0.00752 -0.05526 -0.04270 0.03291
5 0.02422 0.00037 0.01691 0.00086 0.03759 0.09203
6 0.00994 0.03462 0.01658 -0.08898 0.05856 -0.02574
7 -0.06329 -0.00896 0.00046 -0.05400 -0.02546 0.06462
8 0.04327 -0.01050 0.01885 -0.00140 0.02656 0.07152
9 0.02569 0.03034 -0.06707 -0.11718 0.06701 -0.02248
10 -0.06409 -0.00643 -0.00191 -0.05188 -0.02825 0.06659
11 0.07870 -0.03183 0.02040 -0.00573 0.00757 0.03310
12 0.03948 0.05661 -0.09243 -0.09755 0.01729 0.00048
13 -0.08431 0.00812 -0.00758 -0.04895 -0.01493 0.08941
14 0.09041 -0.03976 0.02144 -0.00724 0.00024 0.01901
15 0.06671 0.05694 -0.15539 -0.09569 0.02606 -0.02416
16 -0.03529 -0.02294 0.00382 -0.05115 -0.04823 0.03711
17 0.10015 -0.04601 0.02144 -0.00993 -0.00406 0.01165
18 0.04652 0.09292 -0.03604 -0.02706 -0.04786 0.01667
19 -0.03444 -0.02007 0.00170 -0.04798 -0.05150 0.03758
20 0.13369 -0.06719 0.02569 -0.01631 -0.02091 -0.01595
21 0.06073 0.12557 -0.06421 0.02064 -0.09447 0.01584
22 -0.00401 -0.04046 0.01155 -0.05486 -0.06717 0.00619
23 0.07897 -0.03373 0.01891 -0.00778 0.00677 0.03121
24 0.02978 0.09147 0.05432 -0.01728 -0.05062 0.03319
25 0.02009 -0.05100 0.01541 -0.05344 -0.08299 -0.02025
26 0.09336 -0.04121 0.01905 -0.00921 -0.00042 0.01518
27 0.03180 0.11386 0.10016 0.02349 -0.09747 0.03859
28 -0.00152 -0.04394 0.01345 -0.05735 -0.06663 -0.00122
29 0.04249 -0.01173 0.01644 -0.00272 0.02753 0.07248
30 0.00982 0.06877 0.08809 -0.04008 0.00025 -0.01022
31 0.02509 -0.06066 0.02018 -0.06071 -0.08577 -0.03638
32 0.02925 -0.00326 0.01554 -0.00032 0.03647 0.08892
33 -0.00703 0.07781 0.16976 -0.01823 -0.00853 -0.03569
34 -0.05758 -0.01553 0.00510 -0.05349 -0.02152 0.05814
35 -0.02295 0.02855 0.01621 0.00920 0.06363 0.14544
36 0.00038 -0.01175 -0.01212 -0.12168 0.14867 -0.07456
37 -0.02840 -0.05158 0.02511 -0.06227 -0.02078 -0.00142
38 -0.02934 0.03751 0.06516 0.02582 0.03686 0.15339
39 -0.01552 0.00947 0.07754 -0.08909 0.09686 -0.05353
40 -0.01177 -0.02000 -0.00067 -0.05200 -0.07510 0.03473
41 -0.01352 0.01734 -0.03711 -0.00959 0.09249 0.13522
42 -0.01580 0.00677 0.07666 -0.09051 0.10194 -0.05607
43 -0.08967 0.00450 -0.00437 -0.05327 -0.00810 0.09142
44 0.03056 -0.00306 0.01905 0.00076 0.03275 0.08508
45 0.02835 0.00633 -0.12057 -0.15482 0.11138 -0.03872
7 8 9 10 11 12
Frequency 121.37 155.86 169.09 283.71 298.73 391.65
1 -0.02112 -0.00641 -0.00184 -0.02768 0.00223 -0.04036
2 -0.00608 -0.01954 0.00068 0.17287 -0.00823 -0.00646
3 -0.15558 0.02854 -0.00638 0.00725 0.07286 0.00311
4 -0.01104 -0.00601 -0.00218 -0.01678 -0.01364 -0.03415
5 -0.00534 -0.01178 0.00030 -0.04665 0.00390 0.02943
6 -0.01540 0.02885 -0.01001 -0.00667 -0.16804 0.00519
7 -0.00640 -0.01122 -0.00143 -0.00853 -0.00666 -0.01915
8 -0.00553 -0.00926 0.00044 -0.05021 0.00238 0.03122
9 0.04844 -0.01274 0.00789 -0.00293 -0.09212 -0.00312
10 -0.00158 -0.01252 0.00103 -0.02088 0.01031 0.00569
11 -0.00439 -0.00713 0.00059 -0.01209 -0.00050 0.05503
12 0.11423 -0.02413 0.04374 0.00691 0.12833 0.00081
13 -0.00637 -0.02334 0.00118 -0.04105 0.00183 -0.01340
14 -0.00252 -0.00467 0.00068 -0.00051 0.00170 0.06821
15 0.07338 -0.14680 0.04316 0.00370 0.01220 0.00960
16 -0.00682 -0.00560 -0.00196 -0.00459 0.00553 -0.01472
17 -0.00238 -0.00552 0.00095 0.00508 0.00001 0.02212
18 -0.00690 0.02194 0.00030 0.00190 0.03423 0.00230
19 -0.01554 -0.01327 -0.00222 -0.00566 0.00060 -0.01294
20 -0.00057 -0.00153 0.00110 0.04079 -0.00128 -0.15984
21 -0.12568 -0.07801 -0.00389 -0.00156 -0.03317 -0.00163
22 -0.00513 0.00895 -0.00456 0.00706 0.00152 -0.04230
23 -0.00292 -0.00861 0.00107 -0.00457 0.00079 0.07831
24 0.03262 0.19109 -0.03958 0.00333 0.02535 0.00100
25 -0.00792 0.00809 -0.00489 0.02132 0.00069 -0.04709
26 -0.00237 -0.00711 0.00159 0.00336 -0.00085 0.07663
27 -0.01049 0.15391 -0.05351 0.00250 0.04283 -0.00597
28 -0.00588 -0.00153 -0.00246 -0.00531 -0.00520 0.00165
29 -0.00490 -0.00936 0.00011 -0.05724 0.00356 0.03801
30 0.03078 0.01974 -0.00708 -0.00288 -0.05365 0.00363
31 -0.00226 -0.00791 -0.00213 0.07130 -0.00263 0.13931
32 -0.00601 -0.00996 0.00033 -0.09282 0.00441 -0.02738
33 0.05565 -0.12529 0.00583 -0.00576 0.02784 -0.01048
34 -0.02388 -0.01781 -0.03760 0.16757 0.00581 -0.08029
35 -0.00768 -0.01957 0.01604 0.25458 -0.01416 -0.02341
36 -0.14543 -0.05792 -0.55926 0.00135 0.20840 0.00491
37 -0.11074 -0.00375 -0.00883 -0.13026 0.20333 -0.02031
38 -0.05458 0.05441 0.47403 0.25685 -0.04213 -0.02100
39 -0.21899 0.07697 0.29330 0.02368 0.12498 0.00139
40 0.06353 0.00331 0.04087 -0.14276 -0.18393 -0.01967
41 0.04320 -0.10080 -0.48764 0.25908 0.01722 -0.02236
42 -0.22798 0.07254 0.26430 0.01401 0.15258 0.00191
43 -0.00738 -0.01587 -0.00235 -0.03155 -0.00432 -0.02110
44 -0.00582 -0.00970 0.00020 -0.06149 0.00339 0.03136
45 0.04378 -0.05143 0.00286 -0.00012 -0.08673 -0.01137
13 14 15 16 17 18
Frequency 403.42 461.66 547.31 548.64 609.98 676.67
1 -0.00317 -0.14712 -0.02312 -0.00948 -0.01430 -0.00099
2 -0.00033 -0.00990 -0.01599 -0.00813 -0.01661 0.00047
3 -0.00729 0.00944 0.00358 -0.00432 0.00077 0.00637
4 -0.00949 -0.10187 -0.00686 -0.00296 -0.00824 0.00216
5 0.00339 0.01586 -0.06190 -0.01825 0.06857 0.00462
6 -0.12089 0.01199 0.00873 -0.00601 -0.00048 0.04691
7 0.00911 -0.01410 0.02421 0.01983 0.09765 -0.00190
8 -0.00065 -0.03636 -0.06978 -0.02309 0.03992 0.00629
9 0.14011 0.00163 -0.02337 0.05245 -0.00882 -0.02898
10 -0.00524 0.00672 0.04669 0.02285 0.08340 0.00321
11 0.00245 -0.08072 0.07942 0.03141 -0.00533 -0.00061
12 -0.09279 -0.00332 -0.01678 0.03024 -0.00792 0.03304
13 0.01436 -0.03131 -0.03299 -0.07183 0.16286 0.01805
14 -0.00001 -0.05804 0.13832 0.06090 -0.04999 -0.00505
15 0.21364 -0.02024 0.32359 -0.85116 0.04032 0.18053
16 0.00075 0.09218 0.06613 0.01971 -0.00976 -0.00304
17 0.00120 -0.03724 0.08549 0.03342 -0.02925 -0.00061
18 -0.02810 -0.00425 0.00145 0.00325 -0.00387 -0.04587
19 0.00273 0.10008 0.07570 0.02347 -0.01175 -0.00158
20 -0.00574 0.03323 -0.02809 -0.00672 0.08465 0.00140
21 0.00338 -0.00258 -0.01193 0.01500 0.00264 -0.00387
22 0.00446 0.02949 -0.01862 -0.01645 -0.09156 -0.00488
23 0.00060 0.00738 0.08481 0.03448 0.00432 -0.00460
24 0.05887 -0.00499 0.01032 -0.02198 0.01029 -0.05362
25 0.01394 -0.07362 0.03571 0.01887 -0.15326 0.05628
26 -0.00221 -0.05463 0.11993 0.04513 -0.03061 -0.01734
27 0.21161 0.00628 -0.04683 0.17433 -0.02949 0.90528
28 -0.00589 -0.01550 -0.04821 -0.02826 -0.10150 -0.00300
29 0.00196 0.06212 -0.05204 -0.02090 -0.02063 -0.00153
30 -0.08166 0.00190 0.01660 -0.04507 0.01034 -0.01325
31 0.00481 0.03218 -0.09550 -0.03048 0.03617 0.00092
32 -0.00073 0.04874 -0.03842 -0.02268 -0.10003 -0.00403
33 0.03985 -0.00165 -0.00010 0.01627 -0.00477 -0.01230
34 -0.00415 -0.16584 0.00991 -0.00916 -0.17111 -0.01047
35 -0.00040 -0.01629 -0.00159 -0.00724 -0.08407 -0.00266
36 -0.01371 0.00662 0.00384 -0.01767 0.01179 -0.00869
37 0.06657 -0.14124 -0.03915 -0.03235 0.07211 -0.03535
38 0.02499 -0.01234 -0.00278 -0.00843 -0.08429 -0.00376
39 0.03490 0.00990 0.00738 -0.01256 -0.01093 -0.00897
40 -0.06665 -0.13267 -0.04264 0.01087 0.06206 0.03934
41 -0.02883 -0.01656 -0.00315 -0.00713 -0.08550 -0.00123
42 0.04183 0.00622 0.00459 -0.01581 0.00331 -0.01302
43 0.02992 0.06836 -0.03343 0.00398 0.15189 -0.00251
44 -0.00441 0.00439 -0.09662 -0.03400 0.06675 0.00918
45 0.43826 -0.00660 -0.05502 0.12132 -0.01297 -0.09565
19 20 21 22 23 24
Frequency 738.53 758.59 782.30 805.75 913.16 963.14
1 -0.09302 -0.03074 -0.01551 0.10948 0.00023 -0.00552
2 0.00647 -0.00072 -0.00117 0.01730 -0.00043 -0.05743
3 0.00764 -0.00151 -0.02031 -0.00913 -0.02338 -0.00017
4 -0.00504 -0.00113 -0.00561 -0.01049 -0.00213 0.01936
5 0.06335 0.00612 -0.00029 0.04116 -0.00127 -0.05225
6 0.00941 -0.01365 -0.10814 -0.00844 -0.01022 -0.00233
7 -0.03708 0.00392 0.01179 -0.10602 0.00631 -0.01737
8 0.12509 0.01283 -0.00222 0.07933 -0.00025 0.01097
9 0.00124 -0.00206 0.05692 0.01170 0.13855 -0.00204
10 0.01238 0.01473 0.00563 -0.08999 0.00034 0.02482
11 0.07596 0.01507 0.00538 -0.03176 0.00416 0.12850
12 -0.01125 0.06254 -0.02446 0.01077 -0.01755 0.00134
13 0.06891 0.01525 0.00692 -0.14080 0.00234 0.03653
14 0.04646 0.01119 0.00268 -0.00407 0.00449 0.12688
15 -0.00370 -0.02827 -0.07464 -0.00793 0.00003 -0.00834
16 0.01613 -0.02125 -0.00312 0.07505 0.00029 0.02890
17 0.01143 0.01161 0.00228 -0.01242 -0.00223 -0.05306
18 0.04426 -0.24357 0.02748 -0.02745 -0.01069 -0.00793
19 0.01686 0.00079 -0.00635 0.10833 0.00073 0.02746
20 -0.01899 -0.00600 -0.00031 -0.00718 0.00094 0.02087
21 -0.01422 0.07444 -0.00607 0.00057 0.00239 0.00047
22 0.08769 0.02665 0.00152 -0.03145 -0.00097 -0.06016
23 -0.09113 -0.01200 -0.00194 0.00757 -0.00395 -0.10050
24 -0.01463 0.05825 -0.06692 0.00377 0.00972 0.00394
25 0.17863 0.05073 0.02727 -0.12847 -0.00885 -0.30231
26 -0.03952 0.01071 0.00502 -0.05113 -0.00772 -0.24834
27 -0.02318 -0.10888 0.11754 -0.00078 -0.00807 0.01547
28 0.03703 0.01809 0.02242 -0.05819 -0.00469 -0.02253
29 -0.08314 -0.01613 -0.00700 -0.01040 0.00143 0.04470
30 -0.02068 0.04323 0.22162 0.02653 -0.05063 0.00641
31 -0.03619 -0.01003 -0.00760 -0.00564 0.00270 0.03246
32 -0.06292 -0.00501 0.00071 -0.05820 0.00119 0.03010
33 0.00649 -0.01188 -0.06068 -0.00656 0.01321 -0.00303
34 -0.16595 -0.03609 -0.00644 0.05113 0.01351 0.27078
35 -0.02210 -0.00351 -0.00183 -0.00853 0.00014 0.06353
36 0.00609 0.01542 0.06246 0.00196 0.07143 -0.01824
37 -0.07874 0.00086 0.13220 0.15535 0.12882 -0.15953
38 -0.01345 0.00070 0.00692 -0.01619 0.02008 0.09237
39 -0.00062 0.01056 0.03912 -0.01077 0.03819 0.03973
40 -0.05634 -0.05797 -0.15881 0.12744 -0.12624 -0.15257
41 -0.01224 -0.00278 -0.00807 -0.01807 -0.01709 0.09513
42 0.00089 0.01424 0.05768 0.00002 0.05341 -0.01760
43 -0.02639 0.00512 0.00752 -0.09486 -0.06048 -0.18524
44 0.13453 0.01370 -0.00189 0.08654 0.01135 -0.06784
45 0.00263 0.00635 0.00468 0.01471 -0.81684 0.03719
25 26 27 28 29 30
Frequency 1030.04 1077.41 1154.68 1202.04 1223.37 1367.77
1 -0.01257 0.00793 -0.03999 0.02443 -0.07537 0.01292
2 -0.10331 -0.00130 0.05220 0.02349 0.01082 0.04318
3 -0.00035 0.12676 0.00277 -0.00133 0.00533 -0.00024
4 0.01959 -0.00679 0.05790 -0.03164 0.18009 -0.03181
5 -0.01090 0.00092 -0.04822 -0.03946 -0.03904 -0.13158
6 -0.00129 -0.10220 -0.00369 0.00143 -0.01225 0.00052
7 -0.02418 0.00115 -0.08092 -0.07113 0.07475 -0.03784
8 0.09778 -0.00006 0.02370 0.01014 0.04687 0.02507
9 0.00299 0.02868 0.00564 0.00472 -0.00405 0.00264
10 0.02438 0.00076 0.05472 0.06640 -0.10005 -0.01251
11 -0.07048 0.00009 -0.03920 0.02123 0.00178 0.06571
12 -0.00277 0.00142 -0.00403 -0.00400 0.00665 0.00171
13 0.17794 0.00112 0.21906 0.43052 -0.11848 0.10957
14 -0.15837 0.00021 -0.13283 -0.18529 0.00816 0.00177
15 -0.01188 0.01561 -0.01853 -0.03482 0.01217 -0.01006
16 -0.00945 -0.00021 0.00601 -0.01574 0.00598 0.00434
17 -0.00442 0.00008 0.03932 -0.09196 -0.09165 -0.08577
18 0.00185 -0.00427 -0.00011 -0.00106 -0.00068 -0.00238
19 0.00120 0.00034 0.01999 -0.00623 0.01406 -0.01269
20 0.00344 0.00017 0.01218 0.01059 0.00077 0.00686
21 -0.00060 0.00084 -0.00123 0.00064 -0.00116 0.00136
22 -0.01594 -0.00071 -0.11569 0.06766 0.00821 0.03720
23 0.08021 -0.00031 0.01611 0.05072 0.06069 0.04866
24 0.00167 -0.00126 0.00858 -0.00412 0.00001 -0.00188
25 0.06979 -0.00192 -0.24461 0.18443 -0.01910 -0.16013
26 0.13421 -0.00045 -0.05898 0.12202 0.04556 -0.06848
27 0.00001 -0.00842 0.01517 -0.00654 0.00502 0.01203
28 0.01370 0.00222 0.14453 -0.07695 -0.03200 0.00646
29 -0.02025 -0.00064 -0.04476 0.02446 0.01391 0.00001
30 -0.00276 0.02090 -0.01159 0.00677 -0.00010 -0.00014
31 -0.01783 -0.00035 -0.01305 0.00315 -0.00503 -0.01023
32 -0.01722 0.00013 0.01456 0.00282 -0.00516 0.00306
33 0.00140 -0.00533 0.00159 -0.00070 0.00084 0.00063
34 0.45405 -0.02686 -0.22488 -0.05219 -0.21247 -0.05713
35 0.09908 0.00546 -0.02819 -0.00974 -0.04511 0.00559
36 -0.02955 -0.26473 0.01604 0.00414 0.01299 0.00553
37 -0.26984 -0.49741 0.05037 0.06921 -0.09107 0.04880
38 0.16848 -0.09519 -0.06752 -0.03968 -0.00860 -0.11336
39 0.07230 -0.12625 -0.03822 -0.01789 -0.01494 -0.07949
40 -0.26354 0.48758 0.04591 0.07049 -0.09011 0.05687
41 0.17381 0.09765 -0.07097 -0.04147 -0.00903 -0.11923
42 -0.03209 -0.18461 0.03060 0.00664 0.02695 0.06679
43 0.11855 -0.01320 -0.16721 -0.46472 -0.16407 0.56822
44 0.17198 0.00280 -0.01813 -0.17670 -0.06757 0.32287
45 -0.00920 -0.18518 0.01374 0.03486 0.00121 -0.02880
31 32 33 34 35 36
Frequency 1406.45 1420.51 1430.37 1476.32 1494.22 1504.16
1 0.00451 -0.00045 0.13135 0.00301 -0.01759 -0.00328
2 0.01301 0.01307 0.00050 -0.00122 0.03197 -0.03501
3 -0.00020 0.00022 -0.00830 0.05108 0.00222 -0.00065
4 0.00518 0.07224 -0.02940 0.00055 0.04736 0.04218
5 -0.02269 -0.07292 0.01321 -0.00027 -0.03308 -0.04061
6 -0.00055 -0.00585 0.00204 0.01836 -0.00334 -0.00333
7 -0.03084 -0.01758 -0.00337 0.00048 -0.05816 -0.06978
8 0.00313 0.00922 -0.00368 -0.00036 0.04813 0.00784
9 0.00193 0.00142 0.00022 -0.00068 0.00439 0.00473
10 0.02120 -0.02339 0.01651 -0.00116 0.11160 0.06756
11 0.01886 -0.02802 -0.00071 0.00076 -0.06301 -0.02193
12 -0.00114 0.00122 -0.00108 0.00012 -0.00834 -0.00474
13 -0.16269 0.30189 -0.05112 0.00523 -0.44178 -0.19435
14 0.12657 -0.21330 0.03904 -0.00303 0.25446 0.13040
15 0.01129 -0.02312 0.00332 -0.00343 0.03241 0.01340
16 -0.02050 -0.02390 0.00745 -0.00030 0.03287 0.01696
17 -0.06921 0.15374 -0.01073 -0.00012 0.02060 0.00117
18 0.00060 0.00369 -0.00075 0.00042 -0.00166 -0.00123
19 0.05150 0.03072 -0.01265 0.00075 -0.05949 -0.03208
20 0.02076 -0.02176 0.00206 -0.00003 0.00204 0.00281
21 -0.00345 -0.00259 0.00095 -0.00013 0.00415 0.00230
22 -0.11277 0.00646 0.00606 -0.00039 0.03203 0.01943
23 -0.04868 -0.08050 0.01021 -0.00024 -0.00201 0.00180
24 0.00712 -0.00099 -0.00030 -0.00021 -0.00234 -0.00126
25 0.60401 0.10278 -0.04563 0.00176 -0.03963 -0.02338
26 0.38323 -0.02484 -0.02108 0.00100 -0.04451 -0.02349
27 -0.03325 -0.01055 0.00290 0.00204 0.00109 0.00105
28 -0.00171 -0.12184 0.01256 0.00013 -0.05330 -0.04134
29 -0.02417 0.04028 -0.01387 0.00001 0.02764 0.00692
30 -0.00028 0.00937 -0.00071 -0.00241 0.00451 0.00353
31 0.03082 0.03431 -0.00269 0.00003 0.00455 0.00699
32 0.04799 0.02479 0.00286 0.00004 -0.00661 0.00741
33 -0.00170 -0.00235 0.00016 -0.00010 -0.00050 -0.00062
34 -0.03497 -0.10399 -0.43925 -0.04208 0.16116 -0.32720
35 -0.00414 -0.03182 -0.22311 0.02098 0.09561 -0.15192
36 0.00348 0.00751 0.02041 -0.69539 -0.01154 0.01161
37 -0.01494 -0.08197 -0.47187 0.32235 -0.07130 0.18049
38 -0.03036 -0.03299 0.09412 -0.35705 -0.24506 0.38289
39 -0.02867 -0.05510 -0.14785 -0.07786 -0.18224 0.31534
40 -0.01124 -0.07354 -0.44946 -0.32827 -0.05220 0.13108
41 -0.03321 -0.03765 0.08735 0.35450 -0.25107 0.40566
42 0.02898 0.06359 0.21192 -0.01317 0.17647 -0.31390
43 0.11844 0.15534 -0.02175 0.00072 -0.09843 0.08374
44 0.07700 0.08665 -0.01412 -0.00032 0.03716 0.08300
45 -0.00307 -0.01047 0.00216 -0.00052 0.00934 -0.00175
37 38 39 40 41 42
Frequency 1693.99 1743.08 1790.51 3049.01 3087.00 3112.05
1 0.01862 0.00502 0.00066 0.04731 -0.00419 0.00498
2 0.00816 0.00256 0.00009 0.00441 -0.00051 -0.08827
3 -0.00119 -0.00038 -0.00007 -0.00052 -0.08737 0.00027
4 -0.11868 -0.01114 0.00208 0.00112 -0.00005 -0.00121
5 -0.13620 -0.03948 -0.00314 0.00039 -0.00002 -0.00134
6 0.00625 0.00029 -0.00007 -0.00008 -0.00038 0.00007
7 0.13032 0.00889 -0.00651 0.00092 -0.00002 -0.00114
8 0.13939 0.00704 -0.00094 0.00079 0.00009 0.00228
9 -0.00728 -0.00043 0.00041 -0.00004 -0.00016 0.00011
10 -0.01395 -0.00182 0.04296 -0.00151 -0.00002 0.00045
11 -0.03448 -0.00086 -0.01069 -0.00188 -0.00001 0.00043
12 0.00011 0.00008 -0.00308 0.00009 -0.00007 -0.00002
13 -0.12707 0.01651 -0.15887 0.00863 0.00012 -0.00147
14 0.02677 -0.00853 0.10417 0.01424 0.00007 -0.00232
15 0.01119 -0.00121 0.01200 -0.00052 -0.00014 0.00006
16 -0.00400 0.02214 -0.22577 -0.00075 -0.00002 -0.00006
17 0.03405 0.00664 -0.00778 0.00093 0.00001 -0.00033
18 0.00112 -0.00152 0.01627 0.00006 -0.00003 -0.00000
19 0.00460 -0.00945 0.12428 -0.00016 -0.00000 0.00007
20 -0.00509 0.00031 0.00277 -0.00009 -0.00000 0.00006
21 -0.00038 0.00079 -0.00969 0.00001 0.00002 -0.00000
22 -0.01040 -0.02201 0.03780 -0.00000 -0.00001 -0.00012
23 -0.01432 -0.03081 0.01366 0.00007 0.00001 0.00023
24 0.00033 0.00120 -0.00250 0.00001 -0.00006 0.00002
25 0.00544 0.17871 -0.13718 -0.00007 0.00001 0.00098
26 -0.00522 0.09040 -0.09314 -0.00056 -0.00004 -0.00144
27 -0.00097 -0.01158 0.01243 0.00001 -0.00009 -0.00008
28 0.00847 0.07596 0.00977 0.00130 0.00001 -0.00073
29 -0.02515 0.21346 0.02950 0.00219 0.00002 -0.00083
30 -0.00110 -0.00334 -0.00147 -0.00005 0.00014 0.00004
31 0.00798 -0.05364 -0.01082 -0.00070 -0.00001 0.00042
32 0.02981 -0.12289 -0.02039 -0.00152 -0.00001 0.00060
33 -0.00020 0.00292 0.00076 0.00003 0.00008 -0.00003
34 -0.05675 -0.05054 -0.00699 -0.19943 -0.01695 -0.29765
35 -0.02494 -0.02175 -0.00429 0.50730 0.03953 0.72814
36 0.00307 0.00284 0.00017 0.02775 -0.01472 0.04010
37 0.07715 -0.00575 -0.00709 -0.14990 -0.19646 0.11390
38 0.03359 0.03083 0.00506 -0.28303 -0.35464 0.18545
39 0.03757 0.00440 -0.00155 0.45719 0.53854 -0.32952
40 0.07040 -0.00606 -0.00704 -0.22444 0.26397 0.13885
41 0.03582 0.03047 0.00499 -0.27692 0.32085 0.14567
42 -0.04503 -0.00180 0.00284 -0.47767 0.52158 0.28557
43 -0.25257 -0.00216 -0.00203 0.00691 0.00058 0.01071
44 -0.02028 0.00374 0.00102 -0.00695 -0.00082 -0.02253
45 0.01824 -0.00235 -0.00043 -0.00126 -0.00011 -0.00042
43 44 45
Frequency 3199.17 3602.20 3649.36
1 0.00072 -0.00005 -0.00068
2 -0.00229 0.00013 -0.00027
3 -0.00010 0.00001 0.00002
4 0.00270 0.00019 0.00051
5 0.00352 -0.00030 0.00088
6 -0.00014 -0.00002 -0.00003
7 0.03315 -0.00014 0.00175
8 -0.07708 -0.00008 -0.00053
9 -0.00318 0.00001 -0.00012
10 -0.00050 0.00099 -0.03528
11 0.00118 0.00092 -0.06143
12 0.00004 -0.00006 0.00174
13 -0.00055 -0.01051 0.47474
14 -0.01335 -0.01975 0.83391
15 0.00000 0.00053 -0.02428
16 -0.00055 0.00016 -0.00060
17 0.00094 -0.00056 0.00032
18 0.00008 -0.00001 -0.00027
19 0.00020 -0.00035 -0.00024
20 -0.00011 0.00003 0.00030
21 -0.00003 0.00002 0.00012
22 -0.00011 -0.03587 -0.00068
23 -0.00012 0.06031 0.00174
24 0.00001 0.00303 0.00011
25 -0.00057 0.49364 0.01111
26 0.00054 -0.82320 -0.01875
27 0.00005 -0.04237 -0.00074
28 -0.00031 0.00047 0.00012
29 0.00036 0.00013 -0.00054
30 0.00002 0.00025 0.00021
31 -0.00001 0.00002 0.00008
32 -0.00005 0.00016 0.00030
33 0.00000 -0.00006 -0.00008
34 -0.01194 0.00069 0.00270
35 0.02331 -0.00151 -0.00670
36 0.00141 -0.00016 -0.00043
37 0.00035 -0.00000 0.00413
38 0.00230 -0.00056 0.00550
39 -0.00405 0.00058 -0.00971
40 0.00083 -0.00009 0.00564
41 0.00198 -0.00047 0.00527
42 0.00397 -0.00060 0.00955
43 -0.40780 0.00022 -0.00789
44 0.85978 0.00075 0.00902
45 0.03888 -0.00037 0.00127
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -48.208 || -0.105 0.050 0.036
2 -20.302 || 0.031 -0.025 -0.117
3 28.281 || -0.018 0.004 -0.218
4 39.542 || 0.019 0.014 0.135
5 62.375 || 0.062 -0.003 0.148
6 75.672 || 0.088 -0.019 -0.013
7 121.367 || 0.052 0.001 0.029
8 155.862 || 0.069 0.043 0.151
9 169.087 || 0.006 -0.017 0.021
10 283.709 || -0.186 0.156 0.019
11 298.734 || 0.006 -0.064 0.027
12 391.653 || -0.419 0.484 0.032
13 403.424 || 0.037 0.014 0.735
14 461.657 || -0.665 -0.402 0.006
15 547.310 || 0.038 0.354 0.412
16 548.641 || -0.086 0.273 -1.024
17 609.977 || -0.165 0.061 0.028
18 676.666 || 0.101 -0.019 1.325
19 738.529 || 0.052 -0.408 0.062
20 758.587 || -0.124 0.026 -0.798
21 782.298 || 0.130 0.078 0.792
22 805.750 || -0.227 0.129 -0.022
23 913.160 || 0.066 0.120 0.572
24 963.137 || 0.668 -0.088 -0.052
25 1030.042 || -0.235 0.028 0.023
26 1077.413 || -0.029 -0.024 -0.154
27 1154.681 || 0.439 -0.069 -0.038
28 1202.036 || -1.370 -0.953 0.084
29 1223.374 || 0.631 0.045 -0.039
30 1367.770 || 0.310 -0.492 -0.024
31 1406.450 || -0.179 -0.296 0.014
32 1420.515 || -1.219 1.092 0.094
33 1430.375 || -0.055 -0.183 0.003
34 1476.317 || -0.003 0.003 -0.415
35 1494.222 || -0.922 0.262 0.061
36 1504.160 || -0.810 0.350 0.063
37 1693.993 || 0.547 1.167 -0.019
38 1743.085 || 2.129 3.213 -0.111
39 1790.506 || -4.227 -0.011 0.292
40 3049.010 || 0.402 -0.583 -0.017
41 3086.998 || -0.015 -0.018 -0.507
42 3112.047 || 0.150 -0.489 -0.009
43 3199.167 || 0.316 -0.110 -0.024
44 3602.199 || 0.560 -1.016 -0.049
45 3649.357 || 0.712 1.409 -0.034
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -48.208 || 0.000644 0.015 0.628 0.121
2 -20.302 || 0.000659 0.015 0.642 0.124
3 28.281 || 0.002068 0.048 2.016 0.388
4 39.542 || 0.000817 0.019 0.797 0.153
5 62.375 || 0.001118 0.026 1.090 0.210
6 75.672 || 0.000359 0.008 0.350 0.067
7 121.367 || 0.000153 0.004 0.150 0.029
8 155.862 || 0.001276 0.029 1.243 0.239
9 169.087 || 0.000034 0.001 0.033 0.006
10 283.709 || 0.002581 0.060 2.516 0.484
11 298.734 || 0.000209 0.005 0.203 0.039
12 391.653 || 0.017793 0.411 17.346 3.337
13 403.424 || 0.023499 0.542 22.908 4.408
14 461.657 || 0.026167 0.604 25.509 4.908
15 547.310 || 0.012859 0.297 12.536 2.412
16 548.641 || 0.049020 1.131 47.787 9.194
17 609.977 || 0.001378 0.032 1.343 0.258
18 676.666 || 0.076533 1.766 74.608 14.355
19 738.529 || 0.007484 0.173 7.295 1.404
20 758.587 || 0.028284 0.653 27.573 5.305
21 782.298 || 0.028188 0.650 27.479 5.287
22 805.750 || 0.002964 0.068 2.889 0.556
23 913.160 || 0.014999 0.346 14.621 2.813
24 963.137 || 0.019787 0.457 19.290 3.711
25 1030.042 || 0.002460 0.057 2.398 0.461
26 1077.413 || 0.001093 0.025 1.065 0.205
27 1154.681 || 0.008603 0.198 8.387 1.614
28 1202.036 || 0.121015 2.792 117.971 22.698
29 1223.374 || 0.017438 0.402 17.000 3.271
30 1367.770 || 0.014660 0.338 14.291 2.750
31 1406.450 || 0.005198 0.120 5.067 0.975
32 1420.515 || 0.116446 2.687 113.518 21.841
33 1430.375 || 0.001590 0.037 1.550 0.298
34 1476.317 || 0.007465 0.172 7.278 1.400
35 1494.222 || 0.040023 0.923 39.017 7.507
36 1504.160 || 0.033890 0.782 33.038 6.357
37 1693.993 || 0.072010 1.661 70.199 13.506
38 1743.085 || 0.644489 14.869 628.280 120.883
39 1790.506 || 0.778331 17.957 758.756 145.987
40 3049.010 || 0.021723 0.501 21.176 4.074
41 3086.998 || 0.011162 0.258 10.881 2.094
42 3112.047 || 0.011350 0.262 11.065 2.129
43 3199.167 || 0.004874 0.112 4.752 0.914
44 3602.199 || 0.058444 1.348 56.974 10.962
45 3649.357 || 0.108048 2.493 105.330 20.266
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.2412D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.03176D+01
2 -8.66071D-01 4.85766D+01
3 2.11791D-01 1.01083D-01 4.49215D+01
4 -1.76070D+01 1.20555D-01 8.10297D-01 5.54122D+01
5 -3.36025D-01 -7.32446D+00 -1.83776D-04 1.00014D+01 5.71329D+01
6 7.47589D-01 -1.95218D-02 -5.42504D+00 -2.78387D+00 -1.11516D-01 1.21806D+01
7 -1.72451D+00 -2.31841D+00 1.12985D-01 -1.81083D+01 -1.04841D+01 7.70408D-01 5.52430D+01
8 -8.56951D-01 2.64287D-01 7.16215D-02 -1.26359D+01 -3.06877D+01 5.28758D-01 3.73819D+00 6.96769D+01
9 1.34699D-01 1.73745D-01 -1.01408D-01 7.54537D-01 3.92553D-01 -4.86180D+00 -2.99527D+00 4.51980D-01 1.13373D+01
10 1.66200D-01 -3.50172D-01 1.65650D-02 -2.54802D+00 -3.53825D+00 1.81426D-01 -2.32827D+01 1.00105D+00 1.37025D+00 5.27831D+01
11 9.81484D-02 -1.79458D-01 -1.24478D-02 -3.24988D+00 1.28687D+00 2.16580D-01 -1.70997D+00 -1.12546D+01 1.85564D-02 7.41386D+00
12 7.70378D-02 1.15779D-02 7.33656D-01 2.53502D-01 3.12872D-01 7.06246D-01 1.22181D+00 -2.07602D-01 -2.91886D+00 -3.28872D+00
13 -6.61216D-02 -3.89125D-01 3.54868D-02 -1.52759D+00 1.05470D+00 1.80123D-01 -3.37953D+00 -9.06104D+00 3.37696D-02 -4.43212D+01
14 -2.05885D-02 1.69347D-01 -1.40613D-02 6.30905D-01 7.61337D-01 -4.80278D-02 5.95038D-01 2.46907D+00 7.09095D-03 -4.36345D+01
15 -4.79261D-02 1.79841D-02 6.05608D-01 1.56111D-01 -3.18795D-02 6.57787D-01 5.25753D-01 7.60882D-01 -2.08650D+00 2.48209D+00
16 -5.87195D-02 6.49864D-02 2.97710D-02 1.09202D-01 3.42754D-01 -1.42447D-02 -2.58386D+00 2.47286D+00 1.56170D-01 -1.21034D+01
17 -3.80914D-02 -4.66831D-01 -1.59954D-02 2.92000D-02 -2.76327D+00 -3.71820D-02 5.39414D+00 1.98584D+00 -3.43923D-01 9.58546D-01
18 -1.13576D-02 5.63722D-03 -1.67841D-03 1.00364D-01 -6.31148D-03 6.83347D-02 4.91920D-01 -1.11774D-01 -2.77425D-01 6.42415D-01
19 -5.75671D-02 -6.37241D-02 -3.48067D-03 -6.51199D-02 1.28280D-01 1.34620D-02 1.42862D-01 2.64681D-01 3.07268D-02 -4.44192D+00
20 1.19434D-01 1.19296D-01 -4.40805D-03 -4.92478D-02 4.13796D-01 7.41126D-03 -1.20611D+00 -7.51495D-01 6.16952D-02 4.45373D+00
21 -3.77642D-02 -1.78263D-03 -2.99308D-02 -9.81261D-02 -4.13470D-02 -6.79358D-02 -5.98908D-02 1.66856D-02 3.41738D-01 3.55285D-01
22 1.19753D-01 3.63342D-01 1.58888D-02 -2.19353D+00 1.89564D+00 2.24458D-01 -1.80056D+00 -4.04024D-01 1.19792D-01 2.82810D+00
23 -2.39996D-02 -4.56990D-01 -4.63362D-03 2.45592D+00 1.67527D+00 -1.47688D-01 -1.40286D+00 -4.76658D-01 8.84750D-02 2.82919D-01
24 3.66009D-02 -3.60466D-02 1.96674D-01 2.71698D-01 -1.70023D-01 6.82070D-01 1.14155D-02 -4.12242D-02 1.61681D-02 -1.60217D-01
25 -2.10018D-01 4.67009D-01 2.60200D-02 -1.89256D+00 -6.98897D-01 2.14096D-01 -1.55146D-01 1.86136D-01 2.84554D-03 -1.02605D+00
26 -1.27715D-02 1.51494D-01 1.27709D-02 -4.38289D-01 2.44678D-01 2.58962D-02 1.60554D-02 1.00158D-01 -7.51086D-03 -1.28829D+00
27 2.41412D-02 -3.32076D-02 8.45048D-02 2.16797D-01 4.85319D-02 1.09903D+00 7.88277D-02 2.94198D-02 -1.90746D-01 2.12957D-01
28 -1.70981D+00 2.33966D+00 1.51964D-01 -1.22218D+01 3.65667D+00 4.02836D-01 4.71508D+00 -6.50448D-01 -2.86796D-01 -2.67872D+00
29 8.47091D-01 2.43944D-01 -6.72485D-02 4.64960D+00 -1.23900D+01 -3.76725D-01 -1.89650D+00 -4.22541D+00 9.56855D-02 2.35231D+00
30 1.98172D-01 -1.81002D-01 1.62246D-01 2.79228D-01 -3.15967D-01 -6.93252D+00 -5.37989D-01 -7.21964D-02 3.13273D-01 2.61992D-01
31 -2.03006D-02 1.30115D-01 3.48539D-05 1.44038D+00 -5.83410D-02 2.08315D-02 -4.23193D-01 4.69848D-01 4.65113D-02 2.74514D-01
32 -3.36430D-01 1.27947D-01 2.76983D-02 -1.27803D+00 -5.49498D+00 5.02934D-03 1.37986D+00 1.84122D-01 -1.06513D-01 -7.64930D-01
33 -3.10541D-02 7.38849D-03 -2.24078D-01 3.50868D-02 -6.21626D-02 1.63008D+00 1.52692D-01 -7.78777D-03 2.16532D-01 -5.71449D-02
34 -2.42189D+01 2.53137D+01 1.39845D+00 -4.16829D+00 9.10226D+00 4.94059D-01 3.77715D-01 4.33959D-01 5.27616D-03 3.90130D-02
35 2.62412D+01 -7.88540D+01 -3.48374D+00 -6.35548D-02 8.09703D-01 2.40124D-02 5.48207D-02 1.74376D-01 4.01977D-03 -1.84803D-01
36 1.44288D+00 -3.45402D+00 -1.39191D+01 2.99170D-01 -5.62189D-01 -5.58305D-01 7.60224D-02 3.77268D-02 5.48659D-02 -8.72660D-02
37 -1.87683D+01 -1.01749D+01 1.70185D+01 -4.28525D+00 -5.58361D+00 7.67467D+00 -8.72871D-01 5.58124D-01 5.38789D-01 -4.04655D-01
38 -9.50788D+00 -3.30334D+01 3.14540D+01 -1.49865D+00 -4.89701D-01 -2.66593D-01 -9.17027D-01 -2.50051D-01 2.17718D-01 3.66117D-01
39 1.67574D+01 3.14368D+01 -6.29911D+01 1.02886D+00 7.95495D-02 4.72242D-01 9.34844D-01 2.39166D-01 2.69983D-02 -4.70156D-01
40 -2.39489D+01 -1.29953D+01 -2.29911D+01 -5.40618D+00 -5.15444D+00 -7.10668D+00 -9.84097D-01 5.36042D-01 -3.63714D-01 -2.72557D-01
41 -1.23092D+01 -2.97471D+01 -2.82808D+01 -1.43076D+00 -5.27029D-01 3.66821D-01 -9.37379D-01 -2.41985D-01 -8.98716D-02 3.48826D-01
42 -2.26707D+01 -2.81837D+01 -6.09049D+01 -3.01241D-01 5.90971D-01 1.58284D+00 -6.70239D-01 -2.16413D-01 1.74455D-01 4.17265D-01
43 1.43928D-01 -2.60090D-01 -1.38398D-01 3.30480D+00 -3.85108D+00 -7.86432D-02 -2.99127D+01 2.95664D+01 1.63906D+00 -5.13733D+00
44 5.10708D-01 2.12419D-01 -2.53371D-02 3.57750D+00 -5.28821D+00 -3.52613D-01 3.13079D+01 -8.39842D+01 -3.00899D+00 -4.53952D-01
45 -7.52084D-02 9.21031D-03 -1.82261D+00 -2.09644D-01 -1.02153D-01 2.49938D+00 1.53447D+00 -2.95522D+00 -1.15017D+01 5.81175D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.60145D+01
12 1.30773D-01 3.96135D+00
13 -4.43278D+01 2.53161D+00 1.65520D+02
14 -9.66029D+01 1.91094D+00 1.73418D+02 3.70675D+02
15 1.88865D+00 -1.49709D+00 -8.97807D+00 -8.17189D+00 1.11444D+01
16 3.17327D+00 4.82472D-01 6.25896D+00 -5.91044D+00 -8.40261D-01 8.11754D+01
17 -1.72636D+01 -2.35917D-01 4.95870D+00 -6.87471D+00 -4.08817D-01 1.08901D+00 4.94665D+01
18 -5.76265D-01 -4.65114D+00 -7.88385D-01 8.63543D-03 -2.80881D-01 -4.84103D+00 3.77489D-01 1.74838D+01
19 2.69995D+00 4.50537D-01 -6.92338D-01 -1.84101D-01 3.74896D-02 -4.71196D+01 -8.22030D-01 2.79202D+00 4.92553D+01
20 5.37602D-01 -3.26025D-01 -4.96735D-01 1.79274D+00 1.02586D-01 -7.64258D-01 -8.16243D+00 6.98064D-02 7.16932D-01 6.26283D+00
21 -9.33065D-02 1.32243D+00 9.31592D-02 1.54246D-01 -9.32844D-01 3.31370D+00 1.47219D-03 -6.04264D+00 -3.26661D+00 -3.01275D-02
22 -1.31549D-01 -1.37048D-01 -8.29337D-01 1.02333D+00 1.25320D-01 -1.25191D+01 -7.20299D-01 5.62291D-01 -4.50608D+00 -4.56244D+00
23 -4.82645D+00 -9.25620D-02 1.03031D+00 -1.25162D+00 -6.61081D-02 -3.84848D+00 -1.80942D+01 1.31153D-01 -2.66309D+00 2.38388D-01
24 -7.84097D-03 6.94077D-01 2.27956D-01 -3.36311D-02 8.27832D-01 4.91960D-01 -4.58343D-02 -4.37046D+00 4.67419D-01 2.81452D-01
25 -9.79778D-01 1.37521D-01 8.32549D-01 -1.27500D+00 1.20635D-02 7.14901D+00 -4.71526D+00 -4.50370D-01 -8.87223D-01 6.42903D-01
26 -7.05506D-01 1.74952D-02 5.21421D-01 -1.45833D+00 1.64183D-02 5.10311D+00 -6.51588D+00 -2.61898D-01 2.17796D-01 1.23106D+00
27 1.56884D-03 1.03087D+00 1.02197D-01 2.27799D-01 1.09105D+00 -1.21787D+00 -1.36189D-01 -3.01517D-01 2.01957D-01 4.87387D-02
28 1.92070D+00 1.99795D-01 -3.60119D-01 5.71263D-01 1.10934D-01 -1.54123D+00 -7.00709D+00 -2.54964D-02 1.06652D+00 1.40125D+00
29 -7.57919D-01 -1.45400D-01 -1.18540D-01 -6.52869D-01 1.54862D-01 -2.70236D+00 3.04398D+00 2.53577D-01 5.44512D-02 -6.15002D-01
30 -5.81848D-02 -3.93226D-01 2.16700D-01 3.23110D-01 -2.14533D-01 3.98922D-01 6.61255D-01 -1.18420D+00 -1.00194D-01 -1.11245D-01
31 -5.91416D-01 -2.67035D-02 8.37940D-02 -1.59588D-01 -2.98138D-02 3.20191D-02 1.71205D+00 8.37002D-02 -4.36895D-01 -4.20193D-01
32 1.75541D-02 3.30613D-02 1.37813D-01 2.83411D-01 -8.65029D-02 5.56384D-01 1.48208D-01 -2.84302D-02 -4.19834D-01 -6.73264D-02
33 -3.58764D-03 3.11138D-02 -1.20400D-01 -1.80348D-01 -4.14859D-02 -9.26680D-02 -1.68430D-01 4.99685D-01 -1.10587D-02 2.13217D-02
34 -5.93476D-02 4.37532D-02 3.59205D-01 5.03378D-01 -1.09135D-01 2.43123D-01 6.29948D-02 -1.95202D-02 2.82616D-03 -1.90691D-02
35 3.83885D-02 2.64367D-02 -3.69236D-01 -8.86257D-01 -8.52246D-02 -2.79950D-01 6.49098D-02 -8.60418D-03 -1.00513D-01 9.87244D-02
36 6.81300D-03 -7.67813D-02 -1.13140D-01 -1.11228D-01 1.33489D-03 7.84695D-02 -6.20403D-03 -3.08041D-02 -3.55633D-02 -4.10417D-06
37 8.97158D-03 -4.12552D-01 5.88627D-02 9.25832D-01 -5.52725D-01 4.35890D-01 -7.00494D-01 7.81601D-02 -5.88919D-02 1.72275D-01
38 5.10264D-02 -9.75859D-02 5.02852D-01 8.88263D-01 -4.88754D-02 1.37776D-01 -2.18723D-01 -7.13386D-02 1.48653D-01 1.23803D-01
39 -2.44998D-01 -6.77504D-02 -8.97634D-01 -1.57772D+00 1.04826D-01 -2.14689D-01 5.46989D-01 -1.75654D-02 -2.14002D-01 -9.25071D-02
40 2.65197D-02 5.03159D-01 3.81313D-01 1.18269D+00 4.36630D-01 3.01357D-01 -7.74942D-01 -4.83054D-02 -8.23137D-03 1.82743D-01
41 6.30106D-02 7.46785D-02 5.74329D-01 9.18892D-01 -1.93590D-01 1.48787D-01 -1.91211D-01 -1.68480D-02 1.59689D-01 1.13170D-01
42 2.44880D-01 -1.95579D-01 7.42683D-01 1.34922D+00 -1.21785D-01 3.68091D-01 -4.89682D-01 -6.64131D-02 1.71632D-01 7.67425D-02
43 8.98510D+00 5.66810D-01 3.77751D-01 -2.88380D-01 -2.29346D-01 -1.06600D+00 -1.42615D+00 6.95574D-02 -6.43305D-01 4.62600D-01
44 1.34015D+00 5.29708D-03 4.42166D-01 5.89124D-01 -7.57239D-02 -2.27133D-01 5.59204D-01 5.48208D-02 -4.99603D-02 1.07574D-01
45 -5.48302D-01 5.70464D-01 7.83388D-02 4.35161D-01 -1.29390D+00 9.77102D-02 -4.81257D-03 8.90704D-01 4.54145D-02 -1.45910D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.62591D+00
22 3.25459D-01 4.83883D+01
23 1.51579D-01 -4.85762D+00 5.70147D+01
24 1.34867D+00 -3.06966D+00 8.67016D-01 4.46406D+00
25 -9.03032D-02 -4.55305D+01 4.32459D+01 3.16923D+00 1.66963D+02
26 -6.85262D-02 4.30024D+01 -9.16365D+01 -3.79812D+00 -1.74467D+02 3.53565D+02
27 -9.18465D-01 3.29367D+00 -3.67249D+00 -4.43721D+00 -1.19583D+01 1.57036D+01 1.66400D+01
28 -3.37768D-02 -1.60551D+01 3.98981D+00 8.48251D-01 -3.63239D+00 6.09635D-01 2.80190D-01 4.79873D+01
29 -2.79714D-02 1.24668D+00 -1.11810D+01 -1.86031D-01 1.04691D+01 2.84102D+00 -8.06517D-01 1.01061D+01 7.36923D+01
30 5.13032D-01 8.96948D-01 -3.94484D-01 -3.98073D+00 5.94635D-01 -3.94425D-01 2.78434D-01 -2.28973D+00 -2.61220D-01 1.69305D+01
31 -6.76140D-03 -3.82704D+00 -5.37565D+00 2.78099D-01 1.35357D+00 -1.02394D-01 -8.27253D-02 -1.39059D+01 -1.46723D+01 4.09217D-01
32 1.88150D-02 -3.77742D+00 -9.62247D-01 2.49197D-01 -8.90121D-01 -5.85270D-01 1.60222D-01 -1.42830D+01 -4.08940D+01 6.13349D-01
33 -9.71750D-02 2.77550D-01 3.51635D-01 1.23505D+00 -2.60423D-01 1.07736D-01 -1.04805D+00 6.15038D-01 7.96334D-01 -5.44420D+00
34 -4.30727D-02 -1.92606D-01 4.70705D-01 1.88384D-02 -4.97575D-01 -1.71779D-01 1.13302D-01 -1.78430D+00 -8.52568D-01 1.25870D-01
35 4.81696D-03 -1.23696D-02 8.42168D-02 4.07033D-02 -3.20551D-01 1.75985D-01 -1.69448D-03 7.35780D-02 -4.54929D-02 7.20306D-02
36 1.52830D-02 -1.65072D-02 -2.07830D-02 4.38929D-02 -7.61388D-02 6.88824D-02 -7.63157D-02 1.71938D-01 8.21855D-02 3.20461D-01
37 -4.93692D-02 1.91528D-01 3.45099D-02 -1.67953D-01 3.53991D-02 8.53135D-03 1.78162D-01 -6.06154D-01 -1.26206D+00 2.84550D-02
38 -2.14308D-02 -2.14153D-01 -2.05958D-01 1.14690D-01 -1.03225D-01 2.61678D-01 -2.81138D-02 9.23367D-02 -9.29825D-02 -3.52813D-02
39 4.54056D-02 -1.08996D-01 2.09545D-02 -2.70485D-02 -1.15415D-01 -6.27568D-02 -6.61667D-02 9.21534D-01 1.01550D+00 1.04852D-01
40 -7.76204D-02 2.27817D-01 3.92645D-02 1.11792D-01 6.76353D-02 1.94521D-02 1.16098D-01 -7.07348D-01 -1.36176D+00 -1.59206D-02
41 -1.76447D-02 -2.30243D-01 -2.13010D-01 -4.38086D-03 -9.36876D-02 1.99869D-01 -9.54243D-03 1.86170D-01 4.38177D-02 1.93372D-01
42 1.86056D-02 4.78529D-02 -2.92505D-03 -5.59067D-02 -1.11851D-02 1.91863D-01 -2.14108D-02 -8.83045D-01 -9.66015D-01 2.01847D-01
43 2.79833D-02 3.88754D-01 2.17724D-01 -1.82498D-02 -6.27460D-02 -7.15794D-02 3.47529D-02 -3.94236D-01 -2.51131D-02 2.32761D-01
44 -4.09172D-02 3.54971D-02 3.32852D-02 1.75425D-02 3.08525D-04 -1.43038D-01 5.74648D-02 -1.38628D+00 -5.23511D-01 1.11840D-01
45 -1.93949D-02 -6.85709D-02 -2.11722D-02 -1.42787D-01 -1.15902D-01 1.75346D-01 -3.81839D-01 2.40426D-01 -7.74224D-02 3.20380D+00
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.42263D+01
32 1.67543D+01 4.08080D+01
33 -6.55117D-01 -7.71455D-01 2.16761D+00
34 2.64612D-01 5.62610D-02 -1.61055D-02 9.32346D+01
35 1.59334D-01 -2.27225D-01 -6.29193D-02 -9.87357D+01 2.95792D+02
36 -4.45774D-02 -4.77150D-02 1.06830D-01 -5.96975D+00 1.33522D+01 4.52847D+01
37 4.82166D-01 7.89497D-01 -9.71896D-02 3.26065D+00 5.14969D+00 -1.10077D+01 7.52945D+01
38 2.84681D-02 4.28033D-01 -8.94081D-03 -8.35803D+00 -1.40552D+01 2.37119D+01 4.21268D+01 1.20280D+02
39 -5.76212D-01 -8.60864D-01 7.11254D-02 -2.37476D+00 -1.51165D+00 2.97927D+00 -6.48185D+01 -1.20024D+02 2.35662D+02
40 5.61565D-01 8.99303D-01 4.73007D-02 4.96550D+00 4.67883D+00 1.07526D+01 3.89386D+00 5.05957D+00 6.01190D+00 9.51553D+01
41 -3.79309D-02 3.29463D-01 -7.54581D-02 -1.15175D+01 -1.28677D+01 -2.33118D+01 7.07559D+00 8.33899D+00 1.28744D+01 5.26807D+01
42 5.17008D-01 8.30304D-01 2.66332D-02 1.42285D+00 -6.69121D-02 -6.57090D-02 -9.47803D+00 -1.20849D+01 -2.34565D+01 8.66340D+01
43 -4.27700D-03 -9.59642D-01 -6.41328D-02 1.53149D-01 2.91159D-01 -1.73241D-02 -2.86561D-01 -1.50354D-01 4.62453D-01 -4.11290D-01
44 1.34550D-01 -5.27059D-01 -3.98180D-02 -9.31531D-01 5.29195D-01 -1.68283D-03 -5.73257D-02 2.79991D-01 -3.27419D-02 -2.56978D-02
45 -1.73352D-02 1.87077D-01 -6.19969D-01 4.41273D-03 -1.94564D-06 2.80113D-01 9.92459D-01 5.32095D-01 9.04660D-04 -7.89657D-01
41 42 43 44 45
----- ----- ----- ----- -----
41 1.07765D+02
42 1.07072D+02 2.27656D+02
43 -1.56309D-01 -4.30336D-01 1.16866D+02
44 2.49051D-01 5.93412D-03 -1.14777D+02 3.02237D+02
45 -3.00424D-01 3.95380D-01 -7.67099D+00 1.13952D+01 2.51765D+01
center of mass
--------------
x = 0.12117307 y = -0.05591415 z = -0.00744744
moments of inertia (a.u.)
------------------
600.717655034784 -150.579668760204 80.566797258636
-150.579668760204 1252.903199032543 3.333714161545
80.566797258636 3.333714161545 1831.969158095516
Rotational Constants
--------------------
A= 0.106992 cm-1 ( 0.153934 K)
B= 0.046825 cm-1 ( 0.067370 K)
C= 0.032766 cm-1 ( 0.047141 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 71.930 kcal/mol ( 0.114628 au)
Thermal correction to Energy = 76.816 kcal/mol ( 0.122415 au)
Thermal correction to Enthalpy = 77.409 kcal/mol ( 0.123358 au)
Total Entropy = 86.362 cal/mol-K
- Translational = 40.390 cal/mol-K (mol. weight = 126.0429)
- Rotational = 28.663 cal/mol-K (symmetry # = 1)
- Vibrational = 17.309 cal/mol-K
Cv (constant volume heat capacity) = 29.223 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 23.264 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 0.00502 -0.00931 0.00003 0.00480 -0.08963 0.00115
2 -0.07604 0.00016 0.00376 -0.00314 -0.01827 0.12963
3 0.00015 -0.10233 0.03866 0.14157 0.00046 0.00112
4 0.00344 -0.00453 -0.00041 0.00270 -0.08995 0.00180
5 -0.01637 0.00031 0.00185 -0.00176 -0.00685 0.10395
6 0.00004 -0.02873 0.03111 0.10983 0.00026 0.00064
7 -0.04199 -0.00295 -0.00388 0.00414 -0.09865 0.02134
8 0.01237 0.00037 0.00178 -0.00167 -0.00134 0.09159
9 0.00012 0.00733 -0.04529 0.14371 0.00013 0.00042
10 -0.04251 0.00155 -0.00422 0.00212 -0.09876 0.02153
11 0.06726 0.00051 -0.00011 -0.00031 0.00917 0.06797
12 0.00001 0.07502 -0.05070 0.11347 -0.00005 -0.00002
13 -0.07713 0.00275 -0.00687 0.00323 -0.10540 0.03642
14 0.08763 0.00056 -0.00026 -0.00018 0.01307 0.05921
15 0.00007 0.10060 -0.10881 0.14016 -0.00015 -0.00017
16 0.00320 0.00489 -0.00107 -0.00158 -0.09001 0.00183
17 0.09827 0.00060 -0.00213 0.00110 0.01510 0.05463
18 -0.00020 0.11263 0.02119 0.04575 -0.00010 -0.00029
19 0.00229 0.00888 -0.00140 -0.00335 -0.09020 0.00219
20 0.14662 0.00072 -0.00383 0.00232 0.02436 0.03383
21 -0.00029 0.17226 0.01569 0.01961 -0.00026 -0.00068
22 0.04947 0.00317 0.00247 -0.00300 -0.08115 -0.01807
23 0.06826 0.00053 -0.00198 0.00095 0.00936 0.06754
24 -0.00028 0.07499 0.09907 0.01165 0.00004 -0.00007
25 0.08396 0.00539 0.00487 -0.00565 -0.07454 -0.03293
26 0.08908 0.00058 -0.00330 0.00187 0.01334 0.05858
27 -0.00043 0.10020 0.15354 -0.03800 0.00000 -0.00025
28 0.05423 -0.00137 0.00313 -0.00116 -0.08022 -0.02009
29 0.01251 0.00039 -0.00008 -0.00041 -0.00132 0.09153
30 -0.00018 0.00619 0.11147 0.03769 0.00022 0.00038
31 0.09817 -0.00244 0.00645 -0.00277 -0.07181 -0.03898
32 -0.00823 0.00034 -0.00011 -0.00042 -0.00529 0.10045
33 -0.00027 -0.01998 0.18478 0.00097 0.00033 0.00053
34 -0.03512 -0.01205 -0.00276 0.00796 -0.09731 0.01844
35 -0.09264 0.00010 0.00607 -0.00473 -0.02145 0.13677
36 0.00031 -0.12224 -0.02536 0.19508 0.00047 0.00127
37 0.02734 -0.05272 0.00461 0.02349 -0.08526 -0.00814
38 -0.08880 -0.00034 0.06022 -0.04131 -0.02066 0.13506
39 0.00011 -0.11824 0.07596 0.12418 0.00052 0.00121
40 0.02530 0.03318 -0.00134 -0.01551 -0.08584 -0.00789
41 -0.09319 0.00060 -0.05360 0.03559 -0.02161 0.13707
42 0.00013 -0.12388 0.07326 0.12885 0.00053 0.00125
43 -0.08093 -0.00513 -0.00662 0.00700 -0.10611 0.03811
44 -0.00616 0.00032 0.00322 -0.00267 -0.00489 0.09956
45 0.00027 -0.01499 -0.10720 0.19698 0.00015 0.00059
7 8 9 10 11 12
P.Frequency 115.99 153.52 168.85 285.62 298.85 390.40
1 -0.01187 -0.00012 -0.00024 -0.02905 0.00468 -0.03958
2 0.00040 0.00447 0.00141 0.17072 -0.01943 -0.01621
3 -0.13512 -0.02051 -0.00145 0.01122 0.07036 0.00297
4 -0.00186 -0.00080 -0.00057 -0.01786 -0.01196 -0.03323
5 0.00033 -0.00164 -0.00087 -0.04511 0.00623 0.02667
6 -0.00044 -0.02495 -0.00837 -0.01766 -0.16727 0.01352
7 0.00475 0.00051 0.00040 -0.00893 -0.00604 -0.02053
8 -0.00094 -0.00166 -0.00084 -0.04830 0.00510 0.02960
9 0.06522 0.01300 0.01010 -0.00872 -0.09306 -0.01076
10 0.00873 0.00099 0.00294 -0.02044 0.01216 0.00590
11 -0.00163 0.00065 0.00004 -0.01065 0.00010 0.05334
12 0.12251 0.01825 0.04464 0.01337 0.12925 0.00772
13 0.00395 0.00961 0.00298 -0.04128 0.00509 -0.01608
14 -0.00002 -0.00033 0.00044 0.00084 0.00159 0.06783
15 0.08132 0.14598 0.04748 0.00849 0.01148 -0.01510
16 0.00248 -0.00273 0.00023 -0.00528 0.00588 -0.01464
17 -0.00007 0.00139 0.00042 0.00707 -0.00059 0.02008
18 -0.01024 -0.02376 -0.00004 0.00457 0.03427 0.00424
19 -0.00693 0.00500 0.00035 -0.00665 0.00119 -0.01289
20 0.00143 0.00040 0.00016 0.03800 -0.00404 -0.16265
21 -0.13639 0.07854 0.00044 -0.00538 -0.03264 -0.00053
22 0.00185 -0.01302 -0.00323 0.00688 0.00157 -0.04212
23 0.00054 0.00213 0.00071 -0.00124 0.00051 0.07610
24 0.02742 -0.19161 -0.04723 0.00822 0.02330 -0.00301
25 -0.00396 -0.00740 -0.00412 0.02178 0.00019 -0.04577
26 -0.00028 0.00351 0.00084 0.00657 -0.00142 0.07592
27 -0.02130 -0.15372 -0.06062 0.01328 0.04034 -0.01916
28 0.00138 -0.00195 -0.00058 -0.00411 -0.00414 0.00262
29 0.00014 -0.00278 -0.00046 -0.05536 0.00671 0.03608
30 0.03699 -0.01721 -0.00858 -0.00727 -0.05327 0.00839
31 0.00402 0.00906 0.00068 0.07759 -0.00685 0.13638
32 -0.00030 -0.00407 -0.00104 -0.09367 0.01002 -0.02763
33 0.06296 0.12964 0.00744 -0.00543 0.02848 -0.01287
34 -0.01517 0.01262 -0.03377 0.16235 -0.00341 -0.08368
35 -0.00119 0.00424 0.01753 0.25009 -0.03007 -0.03458
36 -0.13029 0.08313 -0.55017 0.01659 0.20527 0.00680
37 -0.09893 0.00028 -0.00664 -0.11728 0.20949 -0.02196
38 -0.04175 -0.08324 0.47305 0.24755 -0.05900 -0.03465
39 -0.19347 -0.07686 0.29748 0.02886 0.12000 -0.00241
40 0.06937 -0.01282 0.03889 -0.15373 -0.17220 -0.01147
41 0.04331 0.10064 -0.48296 0.25807 0.00205 -0.02938
42 -0.20203 -0.07192 0.26861 0.02173 0.14775 -0.00336
43 0.00482 0.00242 -0.00061 -0.03275 -0.00222 -0.02310
44 -0.00099 -0.00242 -0.00128 -0.06019 0.00701 0.03068
45 0.06699 0.05246 0.00728 -0.00484 -0.09021 -0.03842
13 14 15 16 17 18
P.Frequency 403.73 461.40 546.28 547.65 609.45 676.92
1 -0.00768 -0.14601 -0.02554 -0.00106 -0.01403 0.00392
2 -0.00417 -0.00900 -0.01606 -0.00028 -0.01824 -0.00078
3 -0.00508 0.01064 0.00238 0.00503 0.00120 0.00570
4 -0.01359 -0.10069 -0.00816 -0.00176 -0.00814 0.00451
5 0.00522 0.01601 -0.06517 -0.00415 0.06764 0.00581
6 -0.12086 0.01354 0.00665 0.00909 -0.00122 0.04715
7 0.00628 -0.01253 0.02792 -0.01112 0.09823 -0.00216
8 0.00097 -0.03662 -0.07409 -0.00246 0.03888 0.00873
9 0.13884 -0.00148 -0.00385 -0.05834 -0.00781 -0.02887
10 -0.00554 0.00820 0.05046 -0.00565 0.08416 0.00253
11 0.00551 -0.08211 0.08479 0.00014 -0.00376 0.00015
12 -0.09197 -0.00291 -0.00416 -0.03409 -0.00802 0.03308
13 0.01174 -0.03075 -0.05900 0.05525 0.16149 0.01885
14 0.00456 -0.05913 0.15148 -0.00716 -0.04787 -0.00536
15 0.21699 -0.02173 -0.00396 0.90931 0.02717 0.18149
16 0.00121 0.09269 0.06879 0.00445 -0.00880 -0.00302
17 0.00292 -0.03854 0.09096 0.00075 -0.02733 -0.00125
18 -0.02784 -0.00422 0.00078 -0.00230 -0.00241 -0.04566
19 0.00299 0.10069 0.07902 0.00385 -0.01064 -0.00270
20 -0.01567 0.03160 -0.02972 -0.00309 0.08407 0.00258
21 0.00251 -0.00307 -0.00618 -0.01854 0.00271 -0.00394
22 0.00173 0.02939 -0.02221 0.00601 -0.09229 -0.00724
23 0.00631 0.00653 0.09014 0.00056 0.00668 -0.00543
24 0.05897 -0.00865 0.00026 0.02447 0.01062 -0.05360
25 0.00971 -0.07352 0.04428 -0.00812 -0.15542 0.04789
26 0.00265 -0.05583 0.12815 0.00273 -0.02882 -0.02182
27 0.21160 0.01629 0.02767 -0.18059 -0.03511 0.90450
28 -0.00637 -0.01491 -0.05484 0.00662 -0.10190 -0.00346
29 0.00528 0.06207 -0.05670 0.00105 -0.02046 -0.00055
30 -0.08117 0.00177 -0.00119 0.04930 0.01010 -0.01299
31 0.01341 0.03225 -0.10200 -0.00415 0.03613 0.00281
32 -0.00137 0.04880 -0.04332 0.00603 -0.10006 -0.00513
33 0.03970 -0.00234 0.00522 -0.01550 -0.00410 -0.01260
34 -0.01356 -0.16496 0.00858 0.00866 -0.17081 -0.00818
35 -0.00607 -0.01562 -0.00106 0.00332 -0.08553 -0.00483
36 -0.01242 0.00956 -0.00144 0.01687 0.01103 -0.00807
37 0.06566 -0.14110 -0.05018 0.01714 0.07224 -0.03074
38 0.02004 -0.01371 -0.00398 0.00459 -0.08468 -0.00447
39 0.03735 0.00920 0.00234 0.01456 -0.00994 -0.00906
40 -0.06921 -0.13090 -0.03688 -0.02429 0.06166 0.04258
41 -0.03478 -0.01355 -0.00163 0.00157 -0.08727 -0.00267
42 0.04426 0.00582 -0.00185 0.01609 0.00418 -0.01274
43 0.02825 0.06963 -0.03180 -0.01482 0.15189 -0.00442
44 -0.00193 0.00435 -0.10300 -0.00081 0.06526 0.01082
45 0.43505 -0.01370 -0.00995 -0.13530 -0.00983 -0.09560
19 20 21 22 23 24
P.Frequency 738.12 758.25 782.71 805.70 913.04 965.66
1 -0.09381 -0.02903 -0.01647 0.10922 0.00063 -0.00604
2 0.00594 0.00035 -0.00004 0.01928 -0.00103 -0.05285
3 0.00755 -0.00125 -0.01950 -0.00847 -0.02320 0.00032
4 -0.00561 -0.00200 -0.00573 -0.01125 -0.00206 0.01973
5 0.06383 0.00492 -0.00012 0.04152 -0.00154 -0.05185
6 0.00962 -0.01332 -0.10841 -0.00973 -0.01038 -0.00300
7 -0.03717 0.00553 0.01206 -0.10583 0.00585 -0.01685
8 0.12561 0.00863 -0.00224 0.07861 0.00025 0.00955
9 0.00070 -0.00239 0.05673 0.01135 0.13875 -0.00263
10 0.01260 0.01455 0.00623 -0.09016 0.00017 0.02403
11 0.07523 0.01068 0.00636 -0.03248 0.00444 0.12943
12 -0.00934 0.06297 -0.02418 0.01038 -0.01761 0.00163
13 0.06949 0.01259 0.00836 -0.14184 0.00272 0.02988
14 0.04590 0.00853 0.00311 -0.00434 0.00470 0.13058
15 -0.00104 -0.02600 -0.07611 -0.01455 0.00029 -0.00873
16 0.01540 -0.02211 -0.00363 0.07469 0.00066 0.02934
17 0.01051 0.00973 0.00287 -0.01274 -0.00287 -0.05278
18 0.03695 -0.24493 0.02654 -0.02737 -0.01080 -0.00949
19 0.01670 0.00009 -0.00687 0.10794 0.00174 0.02864
20 -0.01889 -0.00572 -0.00023 -0.00726 0.00109 0.02025
21 -0.01206 0.07488 -0.00576 0.00034 0.00235 0.00103
22 0.08796 0.02409 0.00199 -0.03154 -0.00151 -0.06042
23 -0.09212 -0.01012 -0.00209 0.00785 -0.00452 -0.10259
24 -0.01289 0.05890 -0.06671 0.00361 0.00960 0.00447
25 0.18076 0.04913 0.02836 -0.12735 -0.01124 -0.30479
26 -0.03925 0.01330 0.00501 -0.04959 -0.00934 -0.25134
27 -0.02164 -0.10540 0.11842 -0.01189 -0.00875 0.00563
28 0.03660 0.01601 0.02291 -0.05863 -0.00482 -0.02234
29 -0.08386 -0.01407 -0.00689 -0.01016 0.00183 0.04502
30 -0.01987 0.04275 0.22168 0.02804 -0.05011 0.00712
31 -0.03646 -0.00928 -0.00772 -0.00578 0.00256 0.03224
32 -0.06374 -0.00366 0.00102 -0.05796 0.00076 0.03035
33 0.00619 -0.01171 -0.06054 -0.00692 0.01302 -0.00324
34 -0.16719 -0.03417 -0.00753 0.04977 0.01611 0.26070
35 -0.02273 -0.00252 -0.00084 -0.00733 0.00047 0.06332
36 0.00619 0.01477 0.06145 0.00208 0.07228 -0.01741
37 -0.07806 0.00350 0.13051 0.15677 0.12895 -0.15511
38 -0.01376 0.00056 0.00728 -0.01652 0.02072 0.08736
39 -0.00014 0.01030 0.03915 -0.01096 0.03924 0.03638
40 -0.05651 -0.05402 -0.15866 0.12893 -0.12783 -0.14577
41 -0.01298 -0.00283 -0.00778 -0.01780 -0.01629 0.09243
42 0.00076 0.01398 0.05816 0.00062 0.05372 -0.01701
43 -0.02492 0.00810 0.00732 -0.09421 -0.06137 -0.19116
44 0.13601 0.01026 -0.00240 0.08575 0.01154 -0.07280
45 0.00194 0.00563 0.00598 0.01863 -0.81620 0.04289
25 26 27 28 29 30
P.Frequency 1029.99 1079.79 1154.11 1201.40 1224.40 1368.97
1 -0.01329 0.00752 -0.03961 0.02485 -0.07495 0.01403
2 -0.10446 -0.00148 0.05222 0.02395 0.01191 0.04375
3 -0.00063 0.12614 0.00277 -0.00117 0.00518 -0.00040
4 0.02263 -0.00574 0.05714 -0.03500 0.17911 -0.03266
5 -0.01276 0.00103 -0.04701 -0.03943 -0.04080 -0.13245
6 -0.00138 -0.10171 -0.00374 0.00150 -0.01175 0.00050
7 -0.02420 0.00213 -0.07993 -0.07448 0.07238 -0.03893
8 0.09861 0.00034 0.02263 0.00985 0.04621 0.02573
9 0.00287 0.02825 0.00554 0.00498 -0.00406 0.00279
10 0.02388 -0.00001 0.05357 0.07033 -0.09886 -0.01056
11 -0.06857 -0.00037 -0.03895 0.02014 0.00298 0.06532
12 -0.00234 0.00146 -0.00391 -0.00421 0.00641 0.00175
13 0.17540 -0.00064 0.21303 0.43623 -0.10665 0.10558
14 -0.15595 0.00016 -0.13021 -0.18692 0.00378 0.00441
15 -0.01431 0.01610 -0.01752 -0.03437 0.01240 -0.01067
16 -0.00832 -0.00011 0.00614 -0.01586 0.00563 0.00397
17 -0.00492 -0.00003 0.04256 -0.09041 -0.09402 -0.08587
18 0.00111 -0.00408 -0.00048 -0.00090 -0.00065 -0.00250
19 0.00297 -0.00023 0.02010 -0.00628 0.01377 -0.01180
20 0.00420 0.00004 0.01152 0.01075 0.00094 0.00713
21 -0.00052 0.00085 -0.00099 0.00064 -0.00103 0.00129
22 -0.01835 -0.00054 -0.11525 0.06422 0.01012 0.03494
23 0.07779 0.00022 0.01534 0.04932 0.06232 0.04658
24 0.00206 -0.00125 0.00864 -0.00395 -0.00007 -0.00171
25 0.05928 -0.00161 -0.24988 0.18490 -0.01833 -0.14807
26 0.12669 0.00022 -0.06308 0.12305 0.04682 -0.06208
27 0.00131 -0.00712 0.01301 -0.00498 0.00449 0.01184
28 0.01434 0.00250 0.14616 -0.07390 -0.03261 0.00556
29 -0.01941 -0.00078 -0.04535 0.02325 0.01390 0.00018
30 -0.00192 0.02037 -0.01186 0.00634 0.00003 -0.00007
31 -0.01749 -0.00050 -0.01317 0.00323 -0.00517 -0.00944
32 -0.01683 0.00003 0.01426 0.00356 -0.00523 0.00409
33 0.00113 -0.00534 0.00165 -0.00063 0.00095 0.00055
34 0.45763 -0.02730 -0.22959 -0.04709 -0.22217 -0.05262
35 0.09987 0.00511 -0.03013 -0.00758 -0.04790 0.00705
36 -0.02921 -0.26344 0.01630 0.00317 0.01389 0.00650
37 -0.27410 -0.50120 0.05244 0.06879 -0.07861 0.04102
38 0.16974 -0.09354 -0.06878 -0.03927 -0.01159 -0.11522
39 0.07282 -0.12635 -0.03877 -0.01812 -0.01393 -0.08350
40 -0.26974 0.48784 0.04899 0.07437 -0.08616 0.05286
41 0.17453 0.09722 -0.07151 -0.04103 -0.01163 -0.12270
42 -0.03124 -0.18495 0.02999 0.00526 0.02737 0.07090
43 0.11042 -0.01298 -0.15827 -0.46169 -0.17233 0.57141
44 0.16874 0.00282 -0.01553 -0.17368 -0.07089 0.32569
45 -0.00565 -0.18706 0.01322 0.03427 0.00312 -0.02869
31 32 33 34 35 36
P.Frequency 1404.59 1419.58 1431.62 1477.00 1494.84 1505.08
1 0.00328 -0.00667 0.13113 -0.00226 -0.01812 -0.00069
2 0.01144 0.01314 0.00115 0.00079 0.02830 -0.03771
3 -0.00027 0.00037 -0.00791 -0.05142 0.00212 -0.00067
4 0.00296 0.07355 -0.02592 -0.00014 0.05340 0.03605
5 -0.01537 -0.07332 0.00998 0.00096 -0.03628 -0.03845
6 -0.00035 -0.00605 0.00181 -0.01823 -0.00385 -0.00292
7 -0.02919 -0.01853 -0.00370 -0.00064 -0.06445 -0.06374
8 0.00190 0.00864 -0.00300 0.00014 0.04826 0.00360
9 0.00178 0.00153 0.00014 0.00072 0.00473 0.00427
10 0.02276 -0.02439 0.01507 0.00143 0.11694 0.05651
11 0.01803 -0.02592 -0.00176 -0.00093 -0.06598 -0.01547
12 -0.00139 0.00144 -0.00121 -0.00015 -0.00896 -0.00399
13 -0.18588 0.29697 -0.03737 -0.00801 -0.45533 -0.14901
14 0.14112 -0.20938 0.02941 0.00473 0.26334 0.10453
15 0.01425 -0.02357 0.00318 0.00358 0.03366 0.00923
16 -0.01796 -0.02595 0.00567 0.00050 0.03440 0.01381
17 -0.07673 0.14955 -0.00367 -0.00036 0.02318 -0.00059
18 0.00108 0.00364 -0.00078 -0.00049 -0.00157 -0.00106
19 0.04844 0.03540 -0.01018 -0.00116 -0.06235 -0.02636
20 0.02228 -0.02053 0.00089 0.00008 0.00193 0.00278
21 -0.00355 -0.00289 0.00102 0.00016 0.00427 0.00183
22 -0.11519 -0.00133 0.00583 0.00076 0.03359 0.01669
23 -0.04444 -0.08385 0.00581 0.00081 -0.00270 0.00179
24 0.00715 -0.00048 -0.00024 0.00019 -0.00255 -0.00104
25 0.59649 0.14531 -0.03686 -0.00445 -0.04113 -0.02329
26 0.38443 0.00184 -0.01982 -0.00238 -0.04669 -0.02202
27 -0.02950 -0.01265 -0.00073 -0.00232 0.00024 0.00055
28 0.00670 -0.12184 0.00650 0.00009 -0.05837 -0.03589
29 -0.02725 0.03911 -0.01184 0.00002 0.02812 0.00478
30 -0.00094 0.00925 -0.00012 0.00242 0.00483 0.00332
31 0.02877 0.03635 -0.00103 -0.00027 0.00569 0.00618
32 0.04645 0.02765 0.00413 -0.00036 -0.00556 0.00770
33 -0.00159 -0.00245 0.00007 0.00015 -0.00057 -0.00068
34 -0.02828 -0.08723 -0.44407 0.03652 0.12462 -0.33957
35 -0.00209 -0.02285 -0.22432 -0.02377 0.07911 -0.15990
36 0.00413 0.00933 0.01580 0.69670 -0.01030 0.00836
37 -0.01156 -0.06172 -0.47198 -0.32344 -0.05436 0.18732
38 -0.02355 -0.03570 0.08993 0.36094 -0.20682 0.40345
39 -0.02204 -0.04779 -0.15082 0.07920 -0.15142 0.33137
40 -0.00557 -0.05029 -0.45643 0.32313 -0.04067 0.13266
41 -0.02822 -0.04294 0.08885 -0.35123 -0.21060 0.43097
42 0.02210 0.05315 0.21508 0.01341 0.14620 -0.32986
43 0.10081 0.15969 -0.01940 -0.00233 -0.09280 0.09592
44 0.06680 0.08846 -0.01235 -0.00063 0.04321 0.08082
45 -0.00272 -0.01104 0.00204 0.00161 0.00818 -0.00305
37 38 39 40 41 42
P.Frequency 1694.21 1743.25 1790.16 3049.25 3087.51 3113.09
1 0.01839 0.00504 0.00067 0.04739 -0.00417 0.00443
2 0.00821 0.00258 0.00012 0.00305 -0.00127 -0.08831
3 -0.00117 -0.00039 -0.00011 -0.00054 -0.08743 0.00099
4 -0.11824 -0.01182 0.00204 0.00113 -0.00005 -0.00132
5 -0.13583 -0.04032 -0.00354 0.00036 -0.00002 -0.00136
6 0.00625 0.00033 -0.00008 -0.00009 -0.00038 0.00006
7 0.13039 0.00989 -0.00647 0.00101 0.00008 -0.00145
8 0.13934 0.00793 -0.00064 0.00047 0.00006 0.00252
9 -0.00730 -0.00050 0.00045 -0.00005 -0.00014 0.00013
10 -0.01400 -0.00224 0.04320 -0.00157 -0.00008 0.00054
11 -0.03465 -0.00123 -0.01055 -0.00196 -0.00003 0.00065
12 0.00006 0.00013 -0.00298 0.00008 -0.00006 -0.00003
13 -0.12760 0.01611 -0.16089 0.00912 0.00024 -0.00193
14 0.02713 -0.00859 0.10532 0.01488 0.00031 -0.00361
15 0.01168 0.00038 0.01511 -0.00029 -0.00005 -0.00025
16 -0.00400 0.02376 -0.22561 -0.00072 0.00005 0.00005
17 0.03429 0.00708 -0.00775 0.00090 -0.00001 -0.00043
18 0.00124 -0.00154 0.01646 0.00004 -0.00004 -0.00003
19 0.00465 -0.01038 0.12439 -0.00016 -0.00002 0.00007
20 -0.00504 0.00036 0.00295 -0.00012 0.00000 0.00014
21 -0.00038 0.00079 -0.00945 0.00003 0.00003 -0.00001
22 -0.01043 -0.02246 0.03753 0.00005 -0.00004 -0.00014
23 -0.01428 -0.03107 0.01340 -0.00004 0.00005 0.00024
24 0.00034 0.00115 -0.00236 0.00000 -0.00006 0.00004
25 0.00692 0.18056 -0.13145 -0.00068 0.00015 0.00126
26 -0.00416 0.09163 -0.08998 0.00015 -0.00041 -0.00234
27 -0.00029 -0.01339 0.01431 -0.00021 -0.00024 -0.00011
28 0.00787 0.07598 0.01027 0.00126 -0.00000 -0.00081
29 -0.02668 0.21302 0.03100 0.00212 -0.00001 -0.00095
30 -0.00101 -0.00342 -0.00137 -0.00005 0.00015 0.00012
31 0.00853 -0.05344 -0.01099 -0.00069 -0.00000 0.00043
32 0.03074 -0.12255 -0.02111 -0.00153 0.00000 0.00068
33 -0.00018 0.00277 0.00079 0.00002 0.00008 -0.00006
34 -0.05535 -0.05069 -0.00703 -0.20409 -0.01946 -0.29416
35 -0.02394 -0.02144 -0.00392 0.51753 0.04555 0.72047
36 0.00443 0.00330 -0.00094 0.02847 -0.01393 0.03956
37 0.07827 -0.00474 -0.00626 -0.14834 -0.19530 0.11767
38 0.03167 0.02822 0.00338 -0.28098 -0.35285 0.19297
39 0.03655 0.00307 -0.00227 0.45210 0.53570 -0.34031
40 0.07181 -0.00502 -0.00435 -0.22243 0.26496 0.13984
41 0.03197 0.02944 0.00435 -0.27528 0.32201 0.14747
42 -0.04358 -0.00160 0.00218 -0.47315 0.52424 0.28758
43 -0.25353 -0.00486 -0.00258 0.00514 0.00011 0.01301
44 -0.02072 0.00302 0.00088 -0.00445 -0.00006 -0.02616
45 0.01831 -0.00030 0.00057 -0.00095 0.00021 -0.00075
43 44 45
P.Frequency 3199.32 3602.17 3647.64
1 0.00063 -0.00004 -0.00070
2 -0.00269 0.00019 -0.00035
3 -0.00001 0.00003 0.00004
4 0.00271 0.00016 0.00050
5 0.00351 -0.00031 0.00083
6 -0.00016 -0.00002 -0.00002
7 0.03312 -0.00017 0.00174
8 -0.07711 -0.00003 -0.00051
9 -0.00320 0.00002 -0.00011
10 -0.00056 0.00150 -0.03527
11 0.00109 0.00182 -0.06154
12 0.00001 -0.00006 0.00174
13 0.00024 -0.01760 0.47543
14 -0.01223 -0.03166 0.83289
15 -0.00011 0.00077 -0.02406
16 -0.00060 0.00020 -0.00070
17 0.00098 -0.00060 0.00027
18 0.00012 -0.00005 -0.00020
19 0.00022 -0.00036 -0.00023
20 -0.00005 -0.00002 0.00027
21 -0.00005 0.00003 0.00009
22 -0.00013 -0.03585 -0.00122
23 -0.00014 0.06032 0.00251
24 0.00002 0.00302 0.00016
25 -0.00055 0.49348 0.01711
26 0.00023 -0.82278 -0.03145
27 0.00009 -0.04246 -0.00113
28 -0.00033 0.00048 0.00012
29 0.00033 0.00015 -0.00059
30 0.00007 0.00021 0.00022
31 -0.00002 0.00002 0.00003
32 -0.00003 0.00015 0.00028
33 -0.00001 -0.00006 -0.00010
34 -0.01240 0.00047 0.00295
35 0.02474 -0.00168 -0.00611
36 0.00136 -0.00026 -0.00054
37 0.00170 -0.00042 0.00424
38 0.00483 -0.00125 0.00638
39 -0.00778 0.00112 -0.01072
40 0.00201 -0.00070 0.00582
41 0.00346 -0.00125 0.00607
42 0.00630 -0.00169 0.00992
43 -0.40760 0.00011 -0.00671
44 0.85976 0.00038 0.00781
45 0.03867 -0.00042 0.00134
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.137 0.048 -0.000
2 -0.000 || -0.016 -0.005 -0.067
3 -0.000 || -0.013 0.000 -0.255
4 0.000 || 0.013 0.009 0.176
5 0.000 || -0.044 0.010 0.000
6 0.000 || 0.026 0.017 0.004
7 115.990 || 0.059 -0.001 0.047
8 153.522 || -0.080 -0.039 -0.152
9 168.846 || 0.002 -0.013 0.018
10 285.619 || -0.200 0.171 0.041
11 298.846 || 0.017 -0.075 0.018
12 390.397 || -0.414 0.480 -0.035
13 403.726 || 0.005 0.038 0.741
14 461.403 || -0.663 -0.401 0.019
15 546.278 || 0.009 0.422 0.025
16 547.654 || 0.087 -0.124 1.102
17 609.452 || -0.169 0.072 0.005
18 676.923 || 0.128 -0.008 1.325
19 738.120 || 0.047 -0.410 0.048
20 758.248 || -0.136 0.033 -0.796
21 782.711 || 0.130 0.077 0.789
22 805.701 || -0.233 0.129 -0.038
23 913.036 || 0.064 0.116 0.571
24 965.664 || 0.671 -0.081 -0.067
25 1029.991 || -0.208 0.041 0.020
26 1079.787 || -0.015 -0.021 -0.154
27 1154.105 || 0.450 -0.053 -0.043
28 1201.401 || -1.375 -0.959 0.087
29 1224.404 || 0.606 0.017 -0.036
30 1368.973 || 0.291 -0.487 -0.023
31 1404.586 || -0.079 -0.351 0.016
32 1419.579 || -1.217 1.075 0.094
33 1431.616 || -0.121 -0.127 0.002
34 1476.999 || 0.002 -0.004 0.416
35 1494.841 || -1.005 0.306 0.067
36 1505.080 || -0.710 0.333 0.052
37 1694.213 || 0.535 1.146 -0.016
38 1743.253 || 2.164 3.221 -0.112
39 1790.162 || -4.214 0.012 0.297
40 3049.247 || 0.405 -0.588 -0.017
41 3087.510 || -0.011 -0.022 -0.507
42 3113.088 || 0.143 -0.485 -0.005
43 3199.322 || 0.316 -0.108 -0.023
44 3602.166 || -0.550 1.037 0.049
45 3647.639 || 0.719 1.393 -0.034
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000920 0.021 0.897 0.173
2 -0.000 || 0.000205 0.005 0.200 0.038
3 -0.000 || 0.002822 0.065 2.751 0.529
4 0.000 || 0.001360 0.031 1.326 0.255
5 0.000 || 0.000089 0.002 0.087 0.017
6 0.000 || 0.000042 0.001 0.041 0.008
7 115.990 || 0.000245 0.006 0.239 0.046
8 153.522 || 0.001343 0.031 1.309 0.252
9 168.846 || 0.000021 0.000 0.021 0.004
10 285.619 || 0.003066 0.071 2.989 0.575
11 298.846 || 0.000268 0.006 0.262 0.050
12 390.397 || 0.017475 0.403 17.035 3.278
13 403.726 || 0.023885 0.551 23.284 4.480
14 461.403 || 0.026053 0.601 25.398 4.887
15 546.278 || 0.007765 0.179 7.569 1.456
16 547.654 || 0.053616 1.237 52.267 10.056
17 609.452 || 0.001463 0.034 1.426 0.274
18 676.923 || 0.076757 1.771 74.827 14.397
19 738.120 || 0.007479 0.173 7.291 1.403
20 758.248 || 0.028307 0.653 27.595 5.309
21 782.711 || 0.027970 0.645 27.266 5.246
22 805.701 || 0.003134 0.072 3.055 0.588
23 913.036 || 0.014881 0.343 14.506 2.791
24 965.664 || 0.020020 0.462 19.516 3.755
25 1029.991 || 0.001965 0.045 1.915 0.368
26 1079.787 || 0.001057 0.024 1.031 0.198
27 1154.105 || 0.008997 0.208 8.771 1.688
28 1201.401 || 0.122174 2.819 119.101 22.915
29 1224.404 || 0.015969 0.368 15.568 2.995
30 1368.973 || 0.013979 0.322 13.627 2.622
31 1404.586 || 0.005608 0.129 5.467 1.052
32 1419.579 || 0.114658 2.645 111.774 21.506
33 1431.616 || 0.001338 0.031 1.304 0.251
34 1476.999 || 0.007485 0.173 7.297 1.404
35 1494.841 || 0.048078 1.109 46.869 9.018
36 1505.080 || 0.026780 0.618 26.106 5.023
37 1694.213 || 0.069341 1.600 67.597 13.006
38 1743.253 || 0.653345 15.073 636.913 122.544
39 1790.162 || 0.773631 17.848 754.174 145.105
40 3049.247 || 0.022133 0.511 21.577 4.151
41 3087.510 || 0.011160 0.257 10.880 2.093
42 3113.088 || 0.011088 0.256 10.809 2.080
43 3199.322 || 0.004847 0.112 4.725 0.909
44 3602.166 || 0.059795 1.380 58.291 11.215
45 3647.639 || 0.106570 2.459 103.890 19.989
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 45041.9s wall: 45130.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 6.000 1.635
3 6.000 1.635
4 7.000 2.126
5 1.000 1.172
6 6.000 2.096
7 8.000 1.576
8 7.000 2.126
9 1.000 1.172
10 6.000 2.096
11 8.000 1.576
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -5.11840757 0.43323559 0.34337647 2.096
2 -2.29539007 0.50785470 0.15996410 1.635
3 -0.93559612 2.65722527 0.09634629 1.635
4 1.66120601 2.68136769 -0.07629088 2.126
5 2.62457268 4.31963271 -0.12444979 1.172
6 3.12789090 0.51833520 -0.20150870 2.096
7 5.41526890 0.56104123 -0.35468742 1.576
8 1.70816589 -1.67077239 -0.13282605 2.126
9 2.69310906 -3.30302289 -0.21568357 1.172
10 -0.92912421 -1.89593743 0.04180138 2.096
11 -1.91048137 -3.97463680 0.08543705 1.576
12 -5.90350091 2.33273782 0.44610490 1.172
13 -5.71711712 -0.61949148 2.01038681 1.172
14 -5.93461177 -0.52979653 -1.28554371 1.172
15 -1.81229247 4.50008637 0.17775673 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 85, 0 ) 0
2 ( 13, 0 ) 0
3 ( 22, 0 ) 0
4 ( 65, 0 ) 0
5 ( 20, 0 ) 0
6 ( 37, 0 ) 0
7 ( 64, 0 ) 0
8 ( 57, 0 ) 0
9 ( 20, 0 ) 0
10 ( 36, 0 ) 0
11 ( 64, 0 ) 0
12 ( 29, 0 ) 0
13 ( 31, 0 ) 0
14 ( 29, 0 ) 0
15 ( 62, 0 ) 0
number of -cosmo- surface points = 634
molecular surface = 151.584 angstrom**2
molecular volume = 95.737 angstrom**3
G(cav/disp) = 1.618 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 321
number of shells: 135
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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
N 0.65 49 15.0 434
H 0.35 45 16.0 434
O 0.60 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 711
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.52263E-06
Largest S eigenvalue : 8.01944E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
4.52D-06 8.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H6N2O2 charge=0 mult=1 machinejob:we20961
Time after variat. SCF: 58873.2
Time prior to 1st pass: 58873.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249006
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -454.2949167069 -8.94D+02 3.13D-08 1.80D-09 58955.2
d= 0,ls=0.0,diis 2 -454.2949167065 3.29D-10 5.91D-08 1.90D-09 59037.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246358
Stack Space remaining (MW): 62.26 62257124
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -454.3166861233 -2.18D-02 1.67D-03 1.47D-02 59130.5
d= 0,ls=0.0,diis 2 -454.3194386145 -2.75D-03 2.56D-04 2.88D-02 59223.8
d= 0,ls=0.0,diis 3 -454.3221565473 -2.72D-03 1.38D-04 1.43D-03 59317.2
d= 0,ls=0.0,diis 4 -454.3222768470 -1.20D-04 3.80D-05 2.58D-04 59410.5
d= 0,ls=0.0,diis 5 -454.3222980360 -2.12D-05 1.57D-05 7.96D-05 59503.9
d= 0,ls=0.0,diis 6 -454.3223064451 -8.41D-06 4.56D-06 4.53D-06 59597.2
d= 0,ls=0.0,diis 7 -454.3223068763 -4.31D-07 1.56D-06 1.07D-06 59690.5
Total DFT energy = -454.322306876263
One electron energy = -1488.658726524969
Coulomb energy = 655.118797669635
Exchange-Corr. energy = -60.495499965749
Nuclear repulsion energy = 439.619400631137
COSMO energy = 0.093721313683
Numeric. integr. density = 65.999949202834
Total iterative time = 817.3s
COSMO solvation results
-----------------------
gas phase energy = -454.294916706535
sol phase energy = -454.322306876263
(electrostatic) solvation energy = 0.027390169729 ( 17.19 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913121D+01
MO Center= 2.9D+00, 3.0D-01, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.552683 7 O s 157 0.463276 7 O s
165 0.044269 7 O s
Vector 2 Occ=2.000000D+00 E=-1.912789D+01
MO Center= -1.0D+00, -2.1D+00, 4.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 0.552691 11 O s 254 0.463232 11 O s
262 0.047279 11 O s
Vector 3 Occ=2.000000D+00 E=-1.438947D+01
MO Center= 8.8D-01, 1.4D+00, -4.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559201 4 N s 89 0.457130 4 N s
97 0.058628 4 N s
Vector 4 Occ=2.000000D+00 E=-1.438485D+01
MO Center= 9.0D-01, -8.8D-01, -7.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.559191 8 N s 186 0.457105 8 N s
194 0.066761 8 N s
Vector 5 Occ=2.000000D+00 E=-1.034289D+01
MO Center= 1.7D+00, 2.7D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565329 6 C s 128 0.452888 6 C s
136 0.076016 6 C s 132 0.026776 6 C s
Vector 6 Occ=2.000000D+00 E=-1.030962D+01
MO Center= -4.9D-01, -1.0D+00, 2.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.565300 10 C s 225 0.452876 10 C s
233 0.063035 10 C s 229 0.029136 10 C s
Vector 7 Occ=2.000000D+00 E=-1.024728D+01
MO Center= -5.0D-01, 1.4D+00, 5.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565188 3 C s 60 0.452727 3 C s
68 0.056644 3 C s 64 0.032894 3 C s
Vector 8 Occ=2.000000D+00 E=-1.020210D+01
MO Center= -1.2D+00, 2.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565164 2 C s 31 0.452624 2 C s
39 0.057165 2 C s 43 -0.051900 2 C s
14 0.047234 1 C s 35 0.033901 2 C s
44 0.025223 2 C px
Vector 9 Occ=2.000000D+00 E=-1.017545D+01
MO Center= -2.7D+00, 2.3D-01, 1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565211 1 C s 2 0.452811 1 C s
10 0.057051 1 C s 6 0.037592 1 C s
14 0.035425 1 C s 43 -0.035302 2 C s
Vector 10 Occ=2.000000D+00 E=-1.100980D+00
MO Center= 1.7D+00, 6.2D-02, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.355747 7 O s 132 0.242906 6 C s
165 0.241975 7 O s 190 0.183210 8 N s
93 0.158495 4 N s 258 0.134600 11 O s
157 -0.123135 7 O s 136 0.107738 6 C s
128 -0.106635 6 C s 229 0.102427 10 C s
Vector 11 Occ=2.000000D+00 E=-1.073427D+00
MO Center= -2.7D-01, -1.4D+00, 3.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.415365 11 O s 262 0.309223 11 O s
229 0.208271 10 C s 161 -0.182656 7 O s
165 -0.148977 7 O s 254 -0.144377 11 O s
233 0.102978 10 C s 225 -0.095307 10 C s
253 -0.093742 11 O s 260 0.091135 11 O py
Vector 12 Occ=2.000000D+00 E=-9.927252D-01
MO Center= 9.9D-01, 5.7D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.352192 4 N s 161 -0.263644 7 O s
165 -0.189685 7 O s 190 0.183853 8 N s
64 0.151179 3 C s 97 0.140735 4 N s
258 -0.132930 11 O s 133 -0.123458 6 C px
89 -0.118148 4 N s 262 -0.100588 11 O s
Vector 13 Occ=2.000000D+00 E=-9.413761D-01
MO Center= 7.4D-01, -1.8D-01, -5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.404925 8 N s 93 -0.271583 4 N s
194 0.187714 8 N s 258 -0.152594 11 O s
97 -0.140567 4 N s 186 -0.138694 8 N s
262 -0.102966 11 O s 134 -0.100439 6 C py
64 -0.096311 3 C s 89 0.094868 4 N s
Vector 14 Occ=2.000000D+00 E=-8.237216D-01
MO Center= -9.2D-01, 4.3D-01, 6.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.338880 2 C s 64 0.224026 3 C s
6 0.190081 1 C s 14 0.141311 1 C s
39 0.135363 2 C s 93 -0.132783 4 N s
43 -0.129519 2 C s 31 -0.128757 2 C s
229 0.119285 10 C s 30 -0.086764 2 C s
Vector 15 Occ=2.000000D+00 E=-7.202833D-01
MO Center= -9.5D-01, 5.3D-01, 6.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.302043 1 C s 64 -0.251565 3 C s
132 0.184553 6 C s 94 0.138479 4 N px
10 0.126585 1 C s 2 -0.112293 1 C s
161 -0.107651 7 O s 68 -0.096599 3 C s
36 -0.095010 2 C px 165 -0.093990 7 O s
Vector 16 Occ=2.000000D+00 E=-6.863660D-01
MO Center= -2.2D-01, 2.7D-03, 1.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.259193 10 C s 6 -0.173934 1 C s
64 -0.152880 3 C s 191 -0.152082 8 N px
262 -0.113431 11 O s 258 -0.108730 11 O s
134 0.107713 6 C py 187 -0.103371 8 N px
215 -0.102032 9 H s 231 0.100176 10 C py
Vector 17 Occ=2.000000D+00 E=-6.754669D-01
MO Center= 4.3D-01, 6.9D-02, -2.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.236467 6 C s 192 0.160618 8 N py
229 -0.147810 10 C s 95 -0.139973 4 N py
191 0.137150 8 N px 6 -0.131037 1 C s
118 -0.121875 5 H s 258 0.121255 11 O s
64 0.114105 3 C s 93 -0.110765 4 N s
Vector 18 Occ=2.000000D+00 E=-5.777570D-01
MO Center= -2.8D-02, 5.6D-01, 8.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.210623 4 N px 35 0.197013 2 C s
65 -0.179129 3 C px 90 0.142868 4 N px
6 -0.134416 1 C s 61 -0.125901 3 C px
192 -0.112517 8 N py 215 0.112051 9 H s
118 0.110064 5 H s 98 0.100740 4 N px
Vector 19 Occ=2.000000D+00 E=-5.758192D-01
MO Center= -7.0D-02, 1.4D-01, 7.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.168539 4 N py 230 0.166561 10 C px
37 0.162412 2 C py 134 0.156731 6 C py
191 -0.137109 8 N px 64 0.118145 3 C s
91 -0.115914 4 N py 226 0.113192 10 C px
33 0.111955 2 C py 41 0.108861 2 C py
Vector 20 Occ=2.000000D+00 E=-5.245096D-01
MO Center= 4.8D-01, 3.4D-01, -2.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.211435 8 N py 215 -0.172754 9 H s
95 0.150516 4 N py 188 0.145290 8 N py
66 0.127407 3 C py 214 -0.126744 9 H s
118 0.122683 5 H s 313 0.118171 15 H s
65 -0.117283 3 C px 191 -0.107064 8 N px
Vector 21 Occ=2.000000D+00 E=-4.974862D-01
MO Center= 8.6D-01, 1.3D-02, -5.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.206078 6 C pz 193 0.179134 8 N pz
96 0.157686 4 N pz 197 0.145917 8 N pz
164 0.141227 7 O pz 131 0.137148 6 C pz
232 0.131168 10 C pz 100 0.127614 4 N pz
168 0.120133 7 O pz 189 0.117491 8 N pz
Vector 22 Occ=2.000000D+00 E=-4.935897D-01
MO Center= 5.0D-01, -5.2D-01, -3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.217211 11 O s 260 -0.201838 11 O py
165 0.198939 7 O s 162 0.190482 7 O px
258 0.189697 11 O s 161 0.155534 7 O s
229 -0.149240 10 C s 132 -0.148197 6 C s
264 -0.148455 11 O py 256 -0.144819 11 O py
Vector 23 Occ=2.000000D+00 E=-4.703933D-01
MO Center= 1.3D+00, -2.0D-01, -8.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.262746 7 O px 165 0.223392 7 O s
133 -0.189397 6 C px 158 0.189078 7 O px
166 0.186289 7 O px 161 0.175911 7 O s
260 0.166327 11 O py 129 -0.131877 6 C px
262 -0.128419 11 O s 264 0.125986 11 O py
Vector 24 Occ=2.000000D+00 E=-4.449886D-01
MO Center= -7.8D-01, 2.6D-01, 5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.198651 3 C py 262 0.145998 11 O s
313 0.145009 15 H s 62 0.142512 3 C py
231 0.139734 10 C py 259 -0.137005 11 O px
260 -0.132584 11 O py 37 -0.129721 2 C py
70 0.120669 3 C py 312 0.117330 15 H s
Vector 25 Occ=2.000000D+00 E=-4.392733D-01
MO Center= -6.1D-01, -3.6D-01, 3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.172060 11 O pz 232 0.161495 10 C pz
9 0.157262 1 C pz 265 0.149333 11 O pz
164 -0.148533 7 O pz 135 -0.142028 6 C pz
168 -0.127406 7 O pz 257 0.117716 11 O pz
5 0.112993 1 C pz 303 -0.110629 14 H s
Vector 26 Occ=2.000000D+00 E=-4.118493D-01
MO Center= -1.7D+00, 1.3D-01, 6.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250418 1 C px 36 -0.236539 2 C px
3 0.172576 1 C px 32 -0.160638 2 C px
40 -0.143808 2 C px 11 0.138536 1 C px
303 -0.115575 14 H s 35 0.114451 2 C s
64 -0.098705 3 C s 94 -0.094659 4 N px
Vector 27 Occ=2.000000D+00 E=-4.116312D-01
MO Center= -1.5D+00, -3.8D-01, 1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.205624 1 C pz 261 -0.175110 11 O pz
293 0.153319 13 H s 265 -0.151095 11 O pz
5 0.146180 1 C pz 232 -0.144381 10 C pz
13 0.131103 1 C pz 257 -0.119781 11 O pz
303 -0.117275 14 H s 193 -0.112078 8 N pz
Vector 28 Occ=2.000000D+00 E=-3.925950D-01
MO Center= -2.4D+00, 3.2D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.260979 1 C py 283 0.224064 12 H s
4 0.188019 1 C py 12 0.177085 1 C py
282 0.163010 12 H s 293 -0.109464 13 H s
284 0.105059 12 H s 231 0.102037 10 C py
303 -0.102055 14 H s 259 -0.096081 11 O px
Vector 29 Occ=2.000000D+00 E=-3.694543D-01
MO Center= 4.9D-01, 8.1D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.244878 4 N pz 100 0.209606 4 N pz
164 -0.202649 7 O pz 67 0.192769 3 C pz
168 -0.177702 7 O pz 92 0.160845 4 N pz
160 -0.138784 7 O pz 71 0.127638 3 C pz
63 0.126978 3 C pz 9 -0.102170 1 C pz
Vector 30 Occ=2.000000D+00 E=-3.244568D-01
MO Center= 1.9D+00, 6.8D-02, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.362256 7 O py 167 0.338393 7 O py
159 0.252269 7 O py 151 0.142441 6 C dxy
190 0.134348 8 N s 259 -0.107056 11 O px
263 -0.099776 11 O px 260 0.096325 11 O py
138 -0.093509 6 C py 171 0.089146 7 O py
Vector 31 Occ=2.000000D+00 E=-3.129095D-01
MO Center= 7.7D-01, -9.2D-01, -6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.315564 8 N pz 197 0.285500 8 N pz
261 -0.232386 11 O pz 265 -0.211808 11 O pz
189 0.207715 8 N pz 164 -0.203591 7 O pz
168 -0.184811 7 O pz 257 -0.159196 11 O pz
160 -0.139669 7 O pz 201 0.066298 8 N pz
Vector 32 Occ=2.000000D+00 E=-2.970285D-01
MO Center= -3.1D-01, -1.4D+00, 6.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.323932 11 O px 263 0.314524 11 O px
255 0.226211 11 O px 163 0.167270 7 O py
167 0.162665 7 O py 260 -0.157984 11 O py
264 -0.152221 11 O py 234 -0.132298 10 C px
191 0.131568 8 N px 159 0.115855 7 O py
Vector 33 Occ=2.000000D+00 E=-2.530624D-01
MO Center= -3.2D-01, 4.2D-01, 2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.249769 2 C pz 96 -0.214415 4 N pz
42 0.211337 2 C pz 100 -0.209580 4 N pz
34 0.164164 2 C pz 67 0.161619 3 C pz
71 0.153903 3 C pz 164 0.148024 7 O pz
168 0.144210 7 O pz 92 -0.141809 4 N pz
Vector 34 Occ=0.000000D+00 E=-5.310300D-02
MO Center= -4.4D-01, 1.0D-01, 3.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.444962 2 C pz 75 -0.437079 3 C pz
71 -0.387710 3 C pz 236 0.351010 10 C pz
67 -0.268391 3 C pz 232 0.240949 10 C pz
104 0.205075 4 N pz 265 -0.201306 11 O pz
197 -0.185076 8 N pz 42 0.181991 2 C pz
Vector 35 Occ=0.000000D+00 E=-1.221722D-02
MO Center= 9.4D-01, 9.1D-02, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.559078 6 C pz 46 0.546991 2 C pz
135 0.346182 6 C pz 240 -0.280565 10 C pz
236 -0.270775 10 C pz 75 -0.264942 3 C pz
168 -0.250830 7 O pz 172 -0.242248 7 O pz
42 0.232122 2 C pz 131 0.228677 6 C pz
Vector 36 Occ=0.000000D+00 E=-8.252510D-03
MO Center= -2.0D-01, 4.1D-01, 9.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.024723 1 C s 315 -1.656127 15 H s
237 1.499321 10 C s 74 1.420669 3 C py
43 -1.295608 2 C s 305 -0.986160 14 H s
295 -0.965846 13 H s 239 0.918126 10 C py
101 0.892210 4 N s 140 -0.643155 6 C s
Vector 37 Occ=0.000000D+00 E= 5.764354D-03
MO Center= -1.3D+00, 5.4D-01, 8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.884181 1 C s 43 -6.348073 2 C s
237 3.106163 10 C s 44 1.471016 2 C px
72 -1.471099 3 C s 295 -1.329635 13 H s
305 -1.333266 14 H s 239 1.168063 10 C py
285 -0.991561 12 H s 120 0.946950 5 H s
Vector 38 Occ=0.000000D+00 E= 1.015790D-02
MO Center= 2.5D-01, 4.4D-01, -7.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.517423 1 C s 43 -2.381376 2 C s
315 -2.061851 15 H s 217 1.852840 9 H s
237 1.623564 10 C s 44 1.468193 2 C px
74 1.267617 3 C py 238 -1.214543 10 C px
285 -1.073413 12 H s 120 -1.029170 5 H s
Vector 39 Occ=0.000000D+00 E= 3.180899D-02
MO Center= -1.8D+00, -3.6D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -2.501278 14 H s 295 2.380483 13 H s
75 0.787152 3 C pz 46 -0.745844 2 C pz
17 -0.715708 1 C pz 240 0.645421 10 C pz
143 0.625406 6 C pz 104 -0.423510 4 N pz
201 -0.375383 8 N pz 43 0.254131 2 C s
Vector 40 Occ=0.000000D+00 E= 3.521267D-02
MO Center= -2.4D-01, 6.5D-01, 6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 3.391765 15 H s 237 -2.445719 10 C s
43 2.224594 2 C s 44 -2.192104 2 C px
140 -2.187737 6 C s 74 -2.089327 3 C py
217 1.905481 9 H s 285 1.881328 12 H s
73 1.751501 3 C px 14 -1.697617 1 C s
Vector 41 Occ=0.000000D+00 E= 4.021614D-02
MO Center= -5.3D-01, 2.5D-01, 4.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.629192 2 C s 14 5.524589 1 C s
285 -3.452337 12 H s 315 2.699369 15 H s
141 -2.310885 6 C px 237 2.300854 10 C s
72 -1.898053 3 C s 140 1.569183 6 C s
238 -1.510722 10 C px 74 -1.463047 3 C py
Vector 42 Occ=0.000000D+00 E= 4.717350D-02
MO Center= -1.8D-01, 1.2D-01, 3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.897725 1 C s 43 -7.039341 2 C s
237 4.546911 10 C s 198 -3.129010 8 N s
44 2.706054 2 C px 15 2.641908 1 C px
101 -2.501113 4 N s 120 -2.271023 5 H s
140 2.088141 6 C s 73 2.037292 3 C px
Vector 43 Occ=0.000000D+00 E= 5.522951D-02
MO Center= -2.4D-01, -9.3D-02, -1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -2.862492 14 H s 295 2.827829 13 H s
17 -1.481770 1 C pz 46 1.462595 2 C pz
143 -1.375743 6 C pz 240 -1.134998 10 C pz
75 -0.821760 3 C pz 201 0.676875 8 N pz
104 0.517164 4 N pz 172 0.127436 7 O pz
Vector 44 Occ=0.000000D+00 E= 7.042618D-02
MO Center= -5.4D-02, 4.5D-01, 9.3D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.451527 2 C s 14 -16.605164 1 C s
44 -7.091651 2 C px 237 -6.426747 10 C s
72 5.353927 3 C s 315 -5.143781 15 H s
45 -4.447889 2 C py 15 -3.905122 1 C px
141 -3.715986 6 C px 140 3.438237 6 C s
Vector 45 Occ=0.000000D+00 E= 7.179635D-02
MO Center= -1.1D+00, -1.5D-01, 4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.733038 12 H s 315 -2.615783 15 H s
295 -2.429138 13 H s 239 -2.405166 10 C py
43 2.331248 2 C s 305 -2.141268 14 H s
16 -1.903999 1 C py 266 -1.816043 11 O s
142 1.756612 6 C py 238 1.633633 10 C px
Vector 46 Occ=0.000000D+00 E= 7.498037D-02
MO Center= -9.9D-01, 6.3D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.506963 1 C pz 305 1.489268 14 H s
75 1.409177 3 C pz 295 -1.192126 13 H s
240 -0.810836 10 C pz 46 -0.799766 2 C pz
43 -0.566196 2 C s 14 0.379747 1 C s
236 0.348044 10 C pz 285 -0.311117 12 H s
Vector 47 Occ=0.000000D+00 E= 8.859375D-02
MO Center= -1.1D+00, 6.7D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.709671 1 C s 43 -18.361829 2 C s
237 10.169276 10 C s 140 -9.709517 6 C s
44 8.615886 2 C px 15 6.830549 1 C px
315 -5.723204 15 H s 74 5.086651 3 C py
239 4.218345 10 C py 72 -2.831170 3 C s
Vector 48 Occ=0.000000D+00 E= 1.021201D-01
MO Center= -8.4D-01, 3.2D-01, 6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.331703 1 C pz 294 -0.899299 13 H s
304 0.894529 14 H s 43 0.655726 2 C s
46 -0.558794 2 C pz 240 -0.518859 10 C pz
14 -0.485902 1 C s 71 -0.434287 3 C pz
42 0.418102 2 C pz 236 -0.417053 10 C pz
Vector 49 Occ=0.000000D+00 E= 1.063312D-01
MO Center= -8.8D-01, 1.6D+00, 8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.324146 2 C s 14 -15.531815 1 C s
237 -8.397173 10 C s 315 8.039832 15 H s
44 -7.798063 2 C px 74 -6.904047 3 C py
140 -5.872215 6 C s 238 5.247951 10 C px
239 -4.088091 10 C py 45 -3.925868 2 C py
Vector 50 Occ=0.000000D+00 E= 1.085890D-01
MO Center= 9.6D-02, -5.0D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -3.058416 13 H s 240 2.924843 10 C pz
305 2.860176 14 H s 46 -2.396958 2 C pz
17 2.044892 1 C pz 143 -1.759740 6 C pz
75 1.349000 3 C pz 43 -0.940491 2 C s
14 0.812631 1 C s 315 -0.571931 15 H s
Vector 51 Occ=0.000000D+00 E= 1.103518D-01
MO Center= 3.9D-01, -1.1D-01, -4.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.099949 2 C s 14 -8.820129 1 C s
101 -7.926645 4 N s 198 7.010733 8 N s
73 5.833800 3 C px 237 -5.671591 10 C s
72 4.383773 3 C s 120 -4.399097 5 H s
217 3.456028 9 H s 142 3.426596 6 C py
Vector 52 Occ=0.000000D+00 E= 1.199919D-01
MO Center= -1.7D+00, -2.3D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.418523 1 C s 43 -15.371327 2 C s
238 -7.041131 10 C px 237 5.074101 10 C s
45 4.904414 2 C py 198 3.790184 8 N s
217 3.802562 9 H s 295 -3.334026 13 H s
305 -3.323764 14 H s 44 3.267453 2 C px
Vector 53 Occ=0.000000D+00 E= 1.220432D-01
MO Center= 5.3D-01, 6.0D-01, -3.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 7.967453 6 C py 73 -6.684344 3 C px
140 6.017414 6 C s 72 -4.136979 3 C s
102 -3.612333 4 N px 238 3.397374 10 C px
315 3.161504 15 H s 285 -3.047222 12 H s
45 -2.939309 2 C py 43 -2.733907 2 C s
Vector 54 Occ=0.000000D+00 E= 1.249329D-01
MO Center= -5.3D-01, 7.7D-01, 2.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.953374 2 C s 238 7.375483 10 C px
72 6.431089 3 C s 45 -5.874088 2 C py
140 -5.664060 6 C s 44 -4.674697 2 C px
74 4.533373 3 C py 141 3.898892 6 C px
15 -3.276116 1 C px 285 -2.841951 12 H s
Vector 55 Occ=0.000000D+00 E= 1.301319D-01
MO Center= -1.2D+00, 6.7D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.937323 1 C pz 295 -4.312837 13 H s
305 4.148486 14 H s 46 -2.343289 2 C pz
294 -0.966831 13 H s 240 0.888303 10 C pz
304 0.887742 14 H s 143 0.616518 6 C pz
75 -0.540822 3 C pz 104 -0.497501 4 N pz
Vector 56 Occ=0.000000D+00 E= 1.376746D-01
MO Center= 2.9D-01, -6.7D-01, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 8.365342 6 C s 73 -6.180656 3 C px
14 -5.801672 1 C s 285 -4.543572 12 H s
16 3.794674 1 C py 141 -3.756745 6 C px
217 3.076621 9 H s 45 -3.058147 2 C py
238 -3.010073 10 C px 233 -2.721476 10 C s
Vector 57 Occ=0.000000D+00 E= 1.495014D-01
MO Center= -1.1D+00, 2.0D-01, 7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 7.349266 2 C pz 75 -3.217530 3 C pz
240 -3.091642 10 C pz 17 -1.961237 1 C pz
44 0.606747 2 C px 143 0.567692 6 C pz
42 -0.467213 2 C pz 238 -0.288872 10 C px
305 0.273254 14 H s 13 -0.266308 1 C pz
Vector 58 Occ=0.000000D+00 E= 1.510861D-01
MO Center= -5.6D-01, 6.5D-01, 5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.402967 2 C s 14 7.873188 1 C s
140 -6.352278 6 C s 315 4.908165 15 H s
72 -4.059249 3 C s 103 3.964777 4 N py
198 3.936116 8 N s 285 3.719805 12 H s
217 3.573113 9 H s 142 3.537311 6 C py
Vector 59 Occ=0.000000D+00 E= 1.579397D-01
MO Center= -1.1D+00, 9.5D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.782861 2 C s 14 11.459596 1 C s
140 7.561724 6 C s 315 6.255215 15 H s
72 -5.962643 3 C s 285 -5.016622 12 H s
73 4.561174 3 C px 16 3.475608 1 C py
101 -3.381818 4 N s 44 -3.197165 2 C px
Vector 60 Occ=0.000000D+00 E= 1.705058D-01
MO Center= -4.4D-01, 1.3D+00, 4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -9.194879 15 H s 74 8.582129 3 C py
285 8.094945 12 H s 238 5.189663 10 C px
15 4.823329 1 C px 103 -3.908101 4 N py
101 -3.742167 4 N s 198 -3.736043 8 N s
44 -3.716273 2 C px 140 3.651324 6 C s
Vector 61 Occ=0.000000D+00 E= 1.752021D-01
MO Center= -1.3D+00, -3.8D-03, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.851932 2 C s 14 27.489876 1 C s
44 12.788112 2 C px 237 12.036997 10 C s
15 6.713592 1 C px 72 -6.583259 3 C s
45 5.045577 2 C py 239 4.548791 10 C py
140 -4.180639 6 C s 200 -3.688943 8 N py
Vector 62 Occ=0.000000D+00 E= 1.783478D-01
MO Center= -1.6D+00, -1.0D-01, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -5.299720 14 H s 295 5.186568 13 H s
17 -4.162982 1 C pz 46 1.948406 2 C pz
43 1.732152 2 C s 240 -1.707938 10 C pz
104 -1.657234 4 N pz 14 -1.255703 1 C s
201 1.182857 8 N pz 13 1.118601 1 C pz
Vector 63 Occ=0.000000D+00 E= 1.832383D-01
MO Center= -2.9D-01, -1.2D-01, -4.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 9.182873 10 C px 198 -7.747352 8 N s
45 7.536375 2 C py 16 -6.475956 1 C py
142 -6.311710 6 C py 14 5.601505 1 C s
285 5.222342 12 H s 200 4.313611 8 N py
74 -4.251001 3 C py 239 -4.007002 10 C py
Vector 64 Occ=0.000000D+00 E= 1.988343D-01
MO Center= 3.5D-01, 2.1D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.880809 4 N s 140 -8.765696 6 C s
43 7.908497 2 C s 14 -7.092671 1 C s
198 5.291826 8 N s 238 4.629699 10 C px
136 -4.458096 6 C s 237 -4.322353 10 C s
44 -3.975266 2 C px 315 -3.419540 15 H s
Vector 65 Occ=0.000000D+00 E= 2.007683D-01
MO Center= -8.3D-01, 4.9D-01, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -52.379109 2 C s 14 50.594311 1 C s
44 25.050792 2 C px 237 24.698375 10 C s
15 12.000650 1 C px 45 10.928464 2 C py
72 -8.829321 3 C s 140 -6.643449 6 C s
239 6.227124 10 C py 238 -5.246936 10 C px
Vector 66 Occ=0.000000D+00 E= 2.047266D-01
MO Center= -8.0D-01, -4.4D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.746013 1 C s 43 -7.494413 2 C s
237 3.744488 10 C s 44 3.494973 2 C px
201 -2.494475 8 N pz 240 2.249410 10 C pz
294 -2.175223 13 H s 15 1.991477 1 C px
304 1.967535 14 H s 45 1.612736 2 C py
Vector 67 Occ=0.000000D+00 E= 2.079688D-01
MO Center= -7.5D-01, -1.4D-01, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 58.068790 1 C s 43 -52.892283 2 C s
237 27.187084 10 C s 44 22.888706 2 C px
140 -14.908806 6 C s 15 13.737332 1 C px
45 10.412234 2 C py 72 -9.981853 3 C s
199 5.805302 8 N px 39 3.619561 2 C s
Vector 68 Occ=0.000000D+00 E= 2.148797D-01
MO Center= 3.3D-02, 4.4D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.574664 2 C s 73 9.424965 3 C px
72 9.276990 3 C s 238 9.301446 10 C px
140 -8.815231 6 C s 198 -6.335240 8 N s
101 -5.667660 4 N s 44 -5.324701 2 C px
102 5.139854 4 N px 68 4.771760 3 C s
Vector 69 Occ=0.000000D+00 E= 2.162579D-01
MO Center= 5.3D-01, 7.8D-01, -3.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.044647 4 N pz 75 -2.543719 3 C pz
201 1.912259 8 N pz 46 1.683246 2 C pz
143 -1.616796 6 C pz 73 -1.067620 3 C px
140 1.049869 6 C s 240 -0.989721 10 C pz
294 -0.985866 13 H s 304 0.959520 14 H s
Vector 70 Occ=0.000000D+00 E= 2.371756D-01
MO Center= 1.1D-01, -1.4D-01, 9.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.249261 4 N s 140 -6.689167 6 C s
198 6.125441 8 N s 136 -5.264504 6 C s
233 -3.859507 10 C s 43 -3.833346 2 C s
44 3.216144 2 C px 200 2.904194 8 N py
141 2.370055 6 C px 238 -2.152406 10 C px
Vector 71 Occ=0.000000D+00 E= 2.412569D-01
MO Center= -1.2D-01, 7.8D-01, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.718078 1 C s 43 -9.764372 2 C s
73 8.174678 3 C px 140 -7.611895 6 C s
315 7.518129 15 H s 74 -6.741530 3 C py
45 5.177899 2 C py 72 -4.409442 3 C s
68 -3.464481 3 C s 200 2.949166 8 N py
Vector 72 Occ=0.000000D+00 E= 2.458349D-01
MO Center= -1.5D-01, -4.8D-01, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.035923 1 C s 43 -25.006636 2 C s
140 -11.094234 6 C s 237 9.932757 10 C s
44 9.476526 2 C px 15 7.589950 1 C px
73 7.449182 3 C px 239 6.164371 10 C py
198 5.981085 8 N s 45 5.742495 2 C py
Vector 73 Occ=0.000000D+00 E= 2.465303D-01
MO Center= 1.5D+00, -3.5D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.296338 1 C s 43 -2.898303 2 C s
46 2.632777 2 C pz 240 -2.264637 10 C pz
143 -2.249662 6 C pz 172 1.928663 7 O pz
17 -1.889002 1 C pz 295 1.618788 13 H s
305 -1.577549 14 H s 201 1.491845 8 N pz
Vector 74 Occ=0.000000D+00 E= 2.637814D-01
MO Center= 3.2D-01, 5.3D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.928376 2 C s 14 -5.016575 1 C s
233 4.255011 10 C s 198 -4.023855 8 N s
140 -3.546274 6 C s 285 3.552339 12 H s
102 3.505322 4 N px 314 3.383758 15 H s
141 -2.947364 6 C px 237 -2.941348 10 C s
Vector 75 Occ=0.000000D+00 E= 2.683252D-01
MO Center= 3.6D-01, -1.7D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.163184 2 C s 14 -21.920819 1 C s
44 -13.631564 2 C px 237 -10.608268 10 C s
238 10.074129 10 C px 45 -9.608812 2 C py
198 6.450054 8 N s 72 5.698448 3 C s
140 -5.139082 6 C s 142 4.699103 6 C py
Vector 76 Occ=0.000000D+00 E= 2.821905D-01
MO Center= 7.1D-01, -1.8D-02, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 15.296069 6 C s 14 -11.883078 1 C s
141 -8.542197 6 C px 238 -8.284198 10 C px
101 -7.025177 4 N s 198 6.229071 8 N s
136 5.586756 6 C s 73 -5.285954 3 C px
74 5.154248 3 C py 15 -4.498384 1 C px
Vector 77 Occ=0.000000D+00 E= 2.872785D-01
MO Center= -3.0D-01, -9.0D-01, 7.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.246572 2 C s 14 -13.518476 1 C s
198 10.305201 8 N s 101 -8.837738 4 N s
237 -8.856589 10 C s 238 -8.337549 10 C px
73 7.551450 3 C px 239 -7.240275 10 C py
72 6.920661 3 C s 44 -5.550923 2 C px
Vector 78 Occ=0.000000D+00 E= 2.979556D-01
MO Center= 2.3D-01, -1.2D+00, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 5.042927 10 C pz 101 -4.295160 4 N s
46 -3.779765 2 C pz 198 3.757472 8 N s
73 2.602377 3 C px 269 -2.548627 11 O pz
143 -2.491273 6 C pz 14 2.196991 1 C s
140 -2.084607 6 C s 45 1.886220 2 C py
Vector 79 Occ=0.000000D+00 E= 2.985692D-01
MO Center= 9.8D-01, 1.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.564469 4 N s 198 -14.648167 8 N s
73 -8.776808 3 C px 140 7.934168 6 C s
45 -7.135765 2 C py 142 -6.997388 6 C py
14 -6.944649 1 C s 74 5.116246 3 C py
315 -4.685976 15 H s 120 3.635276 5 H s
Vector 80 Occ=0.000000D+00 E= 3.074113D-01
MO Center= -1.2D-01, 5.0D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.301815 1 C s 74 12.058163 3 C py
315 -9.687815 15 H s 198 -9.464098 8 N s
237 8.083247 10 C s 101 -7.353345 4 N s
73 6.575183 3 C px 216 6.209918 9 H s
15 6.081621 1 C px 103 -6.017301 4 N py
Vector 81 Occ=0.000000D+00 E= 3.198954D-01
MO Center= -1.0D+00, 4.3D-01, 7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 17.576037 2 C px 43 -13.194095 2 C s
14 10.970006 1 C s 140 -9.854443 6 C s
101 -9.200310 4 N s 237 8.201112 10 C s
74 6.175666 3 C py 315 -5.957388 15 H s
15 5.274343 1 C px 103 -5.275932 4 N py
Vector 82 Occ=0.000000D+00 E= 3.267914D-01
MO Center= 4.3D-01, 6.3D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.126860 1 C s 43 -12.240108 2 C s
237 8.271438 10 C s 103 -7.564025 4 N py
142 7.282368 6 C py 74 6.835996 3 C py
198 -6.257951 8 N s 119 6.157798 5 H s
102 -5.750083 4 N px 199 5.382626 8 N px
Vector 83 Occ=0.000000D+00 E= 3.356325D-01
MO Center= 2.9D-01, -7.9D-02, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.521057 1 C s 140 -24.901907 6 C s
237 14.978166 10 C s 44 14.055473 2 C px
43 -13.280461 2 C s 141 9.854230 6 C px
238 6.586563 10 C px 102 5.167052 4 N px
73 4.658550 3 C px 10 4.584183 1 C s
Vector 84 Occ=0.000000D+00 E= 3.469216D-01
MO Center= -6.6D-02, -5.9D-01, -1.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.027568 2 C s 14 -28.610536 1 C s
238 12.717204 10 C px 44 -11.623044 2 C px
72 11.211516 3 C s 237 -10.728518 10 C s
45 -6.574321 2 C py 39 6.328823 2 C s
74 5.295774 3 C py 102 5.282202 4 N px
Vector 85 Occ=0.000000D+00 E= 3.577878D-01
MO Center= -4.1D-01, -2.0D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 9.200179 11 O s 74 -7.673648 3 C py
198 -6.506904 8 N s 45 5.817652 2 C py
169 5.738065 7 O s 14 -5.570369 1 C s
200 5.333625 8 N py 237 -4.860400 10 C s
142 -4.763900 6 C py 103 4.428613 4 N py
Vector 86 Occ=0.000000D+00 E= 3.733257D-01
MO Center= 3.9D-01, 1.4D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.039480 2 C s 200 -11.031435 8 N py
103 -9.777801 4 N py 14 -8.502909 1 C s
119 6.061223 5 H s 216 -5.881880 9 H s
68 -5.825236 3 C s 44 -5.785467 2 C px
237 -5.699245 10 C s 45 -5.286290 2 C py
Vector 87 Occ=0.000000D+00 E= 3.916054D-01
MO Center= 2.9D-01, -1.9D-02, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.671560 2 C s 44 -8.599710 2 C px
14 -8.106155 1 C s 74 -7.957427 3 C py
169 -6.876717 7 O s 237 -6.259496 10 C s
239 -5.878063 10 C py 315 5.698896 15 H s
73 4.795258 3 C px 200 4.712159 8 N py
Vector 88 Occ=0.000000D+00 E= 4.092476D-01
MO Center= 2.7D-01, -6.3D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.731142 2 C s 14 28.667627 1 C s
44 14.323387 2 C px 237 12.818857 10 C s
169 10.644159 7 O s 72 -8.349025 3 C s
266 -8.000131 11 O s 15 5.915703 1 C px
140 -5.896082 6 C s 45 5.791559 2 C py
Vector 89 Occ=0.000000D+00 E= 4.324815D-01
MO Center= -2.0D+00, 4.5D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.132638 1 C pz 305 1.974094 14 H s
295 -1.929006 13 H s 304 1.938269 14 H s
294 -1.868900 13 H s 46 -1.184814 2 C pz
293 0.978728 13 H s 303 -0.967689 14 H s
13 -0.830246 1 C pz 86 -0.412468 3 C dyz
Vector 90 Occ=0.000000D+00 E= 4.542675D-01
MO Center= -2.1D-01, -1.3D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.694335 1 C s 39 9.186131 2 C s
233 9.198816 10 C s 140 -8.221652 6 C s
43 -8.029925 2 C s 198 -7.729413 8 N s
237 7.594883 10 C s 199 6.749449 8 N px
68 -5.876355 3 C s 136 -5.894212 6 C s
Vector 91 Occ=0.000000D+00 E= 4.568069D-01
MO Center= -1.2D+00, 1.6D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.544424 1 C s 43 -51.527592 2 C s
237 23.464759 10 C s 44 21.451289 2 C px
15 11.239583 1 C px 72 -10.872911 3 C s
45 10.668697 2 C py 140 -10.102406 6 C s
10 8.442521 1 C s 233 -7.969531 10 C s
Vector 92 Occ=0.000000D+00 E= 4.692894D-01
MO Center= -1.1D-01, 9.0D-01, 1.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.772423 3 C s 199 5.424990 8 N px
73 4.725913 3 C px 70 -4.433231 3 C py
103 4.378509 4 N py 40 -4.097293 2 C px
101 -3.974571 4 N s 10 -3.932689 1 C s
119 -3.936548 5 H s 198 3.809318 8 N s
Vector 93 Occ=0.000000D+00 E= 4.781630D-01
MO Center= -1.2D+00, 4.1D-01, 6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.010703 1 C pz 43 1.542515 2 C s
14 -1.463662 1 C s 295 -1.457910 13 H s
305 1.336251 14 H s 304 1.055509 14 H s
294 -1.025543 13 H s 75 -0.782408 3 C pz
13 -0.666241 1 C pz 293 0.621195 13 H s
Vector 94 Occ=0.000000D+00 E= 4.898563D-01
MO Center= -2.2D+00, -5.6D-02, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.711456 1 C s 43 -18.082834 2 C s
237 7.935218 10 C s 238 -6.973587 10 C px
44 6.832184 2 C px 136 -6.268501 6 C s
266 -5.461887 11 O s 16 5.029472 1 C py
233 5.016548 10 C s 10 4.917315 1 C s
Vector 95 Occ=0.000000D+00 E= 5.113425D-01
MO Center= -6.2D-01, 2.3D-01, 5.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.009273 2 C s 43 4.142542 2 C s
102 3.901447 4 N px 69 3.794330 3 C px
73 3.359828 3 C px 41 3.306369 2 C py
136 3.073368 6 C s 238 3.032219 10 C px
140 -2.858395 6 C s 101 -2.756268 4 N s
Vector 96 Occ=0.000000D+00 E= 5.241615D-01
MO Center= -1.8D+00, -3.9D-02, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 3.345193 2 C pz 13 2.268047 1 C pz
17 -2.169798 1 C pz 305 -1.978008 14 H s
295 1.886552 13 H s 304 1.608651 14 H s
240 -1.580937 10 C pz 294 -1.543179 13 H s
75 -1.113574 3 C pz 14 -0.973092 1 C s
Vector 97 Occ=0.000000D+00 E= 5.330440D-01
MO Center= -4.8D-01, -1.2D-01, -4.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.362876 2 C s 14 -20.036688 1 C s
44 -13.402153 2 C px 237 -10.541617 10 C s
136 -10.038129 6 C s 233 -7.395539 10 C s
140 -7.349836 6 C s 200 7.091961 8 N py
198 6.704225 8 N s 45 -6.102069 2 C py
Vector 98 Occ=0.000000D+00 E= 5.412743D-01
MO Center= -7.9D-01, 1.3D+00, 5.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.768859 3 C pz 304 1.214218 14 H s
294 -0.995590 13 H s 75 -0.933630 3 C pz
17 0.925033 1 C pz 67 -0.739316 3 C pz
143 0.681384 6 C pz 10 -0.608276 1 C s
46 -0.603355 2 C pz 13 0.543838 1 C pz
Vector 99 Occ=0.000000D+00 E= 5.506741D-01
MO Center= -5.0D-01, 9.5D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.069629 10 C s 73 -8.813745 3 C px
101 8.468209 4 N s 68 -7.384253 3 C s
198 -7.340965 8 N s 14 -7.070275 1 C s
140 6.705655 6 C s 45 -5.938807 2 C py
136 5.958993 6 C s 314 -4.970738 15 H s
Vector 100 Occ=0.000000D+00 E= 5.673647D-01
MO Center= -2.4D+00, 3.8D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.595489 1 C s 43 -16.721887 2 C s
14 15.964366 1 C s 237 8.146135 10 C s
6 -6.274396 1 C s 44 5.447583 2 C px
74 4.847679 3 C py 72 -4.220178 3 C s
15 4.051084 1 C px 284 -4.029357 12 H s
Vector 101 Occ=0.000000D+00 E= 5.706114D-01
MO Center= 6.0D-03, -4.1D-01, -4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.008285 2 C s 14 -2.610783 1 C s
10 -2.511442 1 C s 295 1.686821 13 H s
305 -1.577100 14 H s 13 1.428035 1 C pz
139 -1.410051 6 C pz 236 1.410261 10 C pz
304 1.339606 14 H s 237 -1.271011 10 C s
Vector 102 Occ=0.000000D+00 E= 5.731435D-01
MO Center= 2.8D-01, 2.3D-01, -1.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.291834 2 C s 101 -13.313735 4 N s
14 -11.544777 1 C s 198 -9.868143 8 N s
68 9.200554 3 C s 44 -8.523899 2 C px
238 7.272993 10 C px 72 6.679472 3 C s
119 5.875024 5 H s 97 -5.767078 4 N s
Vector 103 Occ=0.000000D+00 E= 5.860253D-01
MO Center= -1.3D+00, -6.4D-02, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.036014 1 C pz 295 1.898918 13 H s
305 -1.889390 14 H s 294 -1.840549 13 H s
46 -1.759104 2 C pz 304 1.732183 14 H s
139 1.233962 6 C pz 293 -1.062011 13 H s
28 -1.055889 1 C dyz 303 1.057742 14 H s
Vector 104 Occ=0.000000D+00 E= 5.952653D-01
MO Center= -1.2D+00, 1.0D-01, 9.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 11.591368 10 C s 198 -6.228057 8 N s
39 -5.386209 2 C s 238 3.759529 10 C px
12 3.249768 1 C py 229 -3.054690 10 C s
284 -2.754128 12 H s 199 2.445296 8 N px
285 2.248039 12 H s 14 2.064205 1 C s
Vector 105 Occ=0.000000D+00 E= 6.147759D-01
MO Center= -7.0D-01, 4.9D-01, -3.9D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.911907 2 C s 136 -16.240552 6 C s
14 -15.751647 1 C s 68 -13.379532 3 C s
237 -10.754353 10 C s 140 -9.743254 6 C s
101 9.540564 4 N s 44 -7.528924 2 C px
10 -6.801674 1 C s 198 6.579255 8 N s
Vector 106 Occ=0.000000D+00 E= 6.156839D-01
MO Center= 2.2D-01, 2.9D-01, 6.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.585642 2 C s 14 -4.052437 1 C s
136 -4.018092 6 C s 68 -2.779251 3 C s
237 -2.610862 10 C s 140 -2.243715 6 C s
101 2.100257 4 N s 44 -1.812572 2 C px
10 -1.739980 1 C s 198 1.632317 8 N s
Vector 107 Occ=0.000000D+00 E= 6.213923D-01
MO Center= -2.5D-01, 8.0D-01, 2.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 8.565086 3 C py 39 8.213957 2 C s
136 -7.879603 6 C s 198 6.755472 8 N s
233 -5.815029 10 C s 314 -5.826498 15 H s
315 -5.461843 15 H s 14 -5.347042 1 C s
45 -5.340562 2 C py 68 5.326866 3 C s
Vector 108 Occ=0.000000D+00 E= 6.311021D-01
MO Center= -8.3D-01, 3.0D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.014857 2 C pz 46 -1.988509 2 C pz
236 -1.383535 10 C pz 136 -0.872337 6 C s
17 0.796084 1 C pz 75 0.782314 3 C pz
240 0.709554 10 C pz 13 -0.609747 1 C pz
71 -0.572294 3 C pz 249 0.563842 10 C dxz
Vector 109 Occ=0.000000D+00 E= 6.354530D-01
MO Center= 1.2D+00, 5.3D-01, -7.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.082336 6 C s 43 -8.852487 2 C s
140 7.611307 6 C s 39 7.487712 2 C s
10 -6.163565 1 C s 132 -5.538582 6 C s
101 -5.393852 4 N s 169 -4.724421 7 O s
74 -4.583673 3 C py 44 4.513452 2 C px
Vector 110 Occ=0.000000D+00 E= 6.381373D-01
MO Center= 1.7D-01, -2.1D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.597680 1 C s 43 -10.819093 2 C s
10 9.071403 1 C s 237 7.802514 10 C s
199 7.617534 8 N px 39 -6.214904 2 C s
142 5.360985 6 C py 102 -4.620180 4 N px
101 -4.571201 4 N s 140 -4.396060 6 C s
Vector 111 Occ=0.000000D+00 E= 6.613417D-01
MO Center= -3.9D-01, 2.8D-01, 3.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 18.410465 10 C s 43 16.778447 2 C s
68 13.079899 3 C s 39 -7.595912 2 C s
198 -7.297318 8 N s 14 -7.089361 1 C s
238 7.100594 10 C px 72 6.989429 3 C s
74 6.769064 3 C py 44 -6.531381 2 C px
Vector 112 Occ=0.000000D+00 E= 6.727407D-01
MO Center= -1.4D-01, 3.8D-01, 2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.295334 1 C s 39 -7.911299 2 C s
74 6.094508 3 C py 314 -4.664803 15 H s
40 4.425666 2 C px 73 -4.331908 3 C px
136 -4.230865 6 C s 266 -4.151379 11 O s
69 -4.056722 3 C px 216 3.977295 9 H s
Vector 113 Occ=0.000000D+00 E= 6.910698D-01
MO Center= -7.9D-01, 4.9D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.804836 2 C s 233 -8.364207 10 C s
44 7.501816 2 C px 14 -6.303270 1 C s
119 -5.972058 5 H s 103 5.620226 4 N py
200 5.428709 8 N py 40 4.867187 2 C px
102 4.891371 4 N px 140 -4.793478 6 C s
Vector 114 Occ=0.000000D+00 E= 7.028254D-01
MO Center= 1.9D-01, 8.9D-01, -5.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.695099 2 C pz 13 -1.489464 1 C pz
104 -1.028275 4 N pz 46 -1.002634 2 C pz
75 0.965425 3 C pz 304 -0.863604 14 H s
126 0.695247 5 H pz 44 -0.539437 2 C px
71 -0.538189 3 C pz 152 0.527097 6 C dxz
Vector 115 Occ=0.000000D+00 E= 7.047750D-01
MO Center= -4.3D-01, 2.2D-01, 4.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 9.049384 8 N py 216 7.528748 9 H s
238 7.073544 10 C px 39 7.033654 2 C s
101 6.971920 4 N s 198 -6.921268 8 N s
119 -6.244108 5 H s 233 -6.144779 10 C s
103 5.806058 4 N py 10 -5.341097 1 C s
Vector 116 Occ=0.000000D+00 E= 7.132794D-01
MO Center= 4.7D-01, -6.0D-01, -7.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.750329 2 C pz 201 1.749766 8 N pz
198 -1.688397 8 N s 240 -1.572789 10 C pz
17 -0.983212 1 C pz 139 -0.957850 6 C pz
101 0.925827 4 N s 140 0.874326 6 C s
295 0.849067 13 H s 41 -0.831766 2 C py
Vector 117 Occ=0.000000D+00 E= 7.150815D-01
MO Center= 4.7D-01, -1.6D-02, -1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.148453 8 N s 140 -6.889576 6 C s
39 6.805303 2 C s 101 -6.149414 4 N s
97 -5.708529 4 N s 41 5.206950 2 C py
70 4.248715 3 C py 138 4.259351 6 C py
10 -4.120823 1 C s 14 3.870446 1 C s
Vector 118 Occ=0.000000D+00 E= 7.375126D-01
MO Center= 9.2D-01, 2.1D-01, -5.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.694860 1 C s 43 -15.344462 2 C s
140 -13.395422 6 C s 237 11.868796 10 C s
44 10.125025 2 C px 198 -7.933145 8 N s
101 7.388373 4 N s 233 6.922120 10 C s
136 5.015102 6 C s 15 4.974571 1 C px
Vector 119 Occ=0.000000D+00 E= 7.535702D-01
MO Center= -2.0D-01, 1.6D-01, 1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.690813 2 C s 43 15.955205 2 C s
68 -14.838187 3 C s 14 -10.528411 1 C s
40 8.173877 2 C px 103 -7.687910 4 N py
97 6.642239 4 N s 72 6.407329 3 C s
70 6.119216 3 C py 235 -6.097635 10 C py
Vector 120 Occ=0.000000D+00 E= 7.721277D-01
MO Center= 5.0D-01, -2.4D-04, -3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.125944 2 C pz 17 1.114732 1 C pz
201 -1.099022 8 N pz 240 1.018447 10 C pz
154 -1.001653 6 C dyz 295 -0.845220 13 H s
305 0.845375 14 H s 251 -0.651189 10 C dyz
236 0.604208 10 C pz 57 0.509801 2 C dyz
Vector 121 Occ=0.000000D+00 E= 7.890664D-01
MO Center= 2.7D-01, 1.2D+00, -1.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.049755 4 N pz 100 -1.129639 4 N pz
75 -1.055822 3 C pz 42 1.018994 2 C pz
71 -0.971884 3 C pz 143 -0.909233 6 C pz
201 0.852306 8 N pz 13 -0.725545 1 C pz
236 -0.689325 10 C pz 96 0.649876 4 N pz
Vector 122 Occ=0.000000D+00 E= 8.003623D-01
MO Center= 3.9D-01, 5.1D-01, -2.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.343114 8 N s 101 -12.178894 4 N s
68 9.423482 3 C s 103 9.089888 4 N py
14 -8.806261 1 C s 43 7.808176 2 C s
97 7.295853 4 N s 119 -5.932492 5 H s
199 -5.949108 8 N px 233 -5.580363 10 C s
Vector 123 Occ=0.000000D+00 E= 8.152770D-01
MO Center= 1.9D-01, -3.3D-01, -3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 1.445008 8 N pz 201 -1.388446 8 N pz
14 -1.280518 1 C s 43 1.160156 2 C s
101 0.947882 4 N s 10 0.935455 1 C s
240 0.784815 10 C pz 97 -0.740897 4 N s
193 -0.707084 8 N pz 39 -0.699953 2 C s
Vector 124 Occ=0.000000D+00 E= 8.187699D-01
MO Center= -1.1D-01, 6.4D-01, 5.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.604309 1 C s 43 -15.091116 2 C s
10 -10.208038 1 C s 39 9.659951 2 C s
101 -9.163557 4 N s 44 8.210136 2 C px
237 7.399592 10 C s 97 7.254252 4 N s
169 5.961967 7 O s 40 -5.754623 2 C px
Vector 125 Occ=0.000000D+00 E= 8.400681D-01
MO Center= -1.4D+00, 2.3D-01, 9.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.789637 10 C dxz 84 0.773645 3 C dxz
42 0.767069 2 C pz 86 0.600971 3 C dyz
152 0.595119 6 C dxz 101 -0.547423 4 N s
310 -0.497392 14 H py 300 0.480136 13 H py
97 0.444594 4 N s 291 -0.443227 12 H pz
Vector 126 Occ=0.000000D+00 E= 8.459800D-01
MO Center= -3.3D-01, 1.6D-01, 2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.285688 2 C s 233 -9.755778 10 C s
14 8.287364 1 C s 140 -6.665808 6 C s
10 -6.381852 1 C s 73 4.342878 3 C px
97 4.238086 4 N s 200 3.467893 8 N py
194 3.375785 8 N s 169 -3.238633 7 O s
Vector 127 Occ=0.000000D+00 E= 8.687400D-01
MO Center= -2.0D-01, 6.7D-01, 1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 7.436658 3 C px 41 6.184913 2 C py
234 -6.169108 10 C px 138 -5.922317 6 C py
10 -5.415405 1 C s 198 -5.274891 8 N s
39 5.113015 2 C s 97 -4.938303 4 N s
98 4.674950 4 N px 101 4.234741 4 N s
Vector 128 Occ=0.000000D+00 E= 8.966558D-01
MO Center= -8.8D-01, 2.6D-01, 2.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.047165 8 N s 152 0.874983 6 C dxz
10 -0.866931 1 C s 100 -0.852586 4 N pz
104 0.692526 4 N pz 14 0.567373 1 C s
97 -0.569296 4 N s 249 0.564812 10 C dxz
291 0.543524 12 H pz 84 0.532080 3 C dxz
Vector 129 Occ=0.000000D+00 E= 9.035210D-01
MO Center= 1.4D-01, -1.0D-01, 1.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.226045 8 N s 97 -8.353605 4 N s
10 -7.941442 1 C s 266 -6.294199 11 O s
235 -5.839185 10 C py 262 -5.531733 11 O s
39 5.396859 2 C s 233 4.480938 10 C s
138 4.375518 6 C py 234 -4.382862 10 C px
Vector 130 Occ=0.000000D+00 E= 9.208130D-01
MO Center= -4.4D-01, -3.3D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 13.545849 8 N s 14 5.198778 1 C s
233 -4.496429 10 C s 138 4.394527 6 C py
40 4.306887 2 C px 237 3.729442 10 C s
43 -3.456250 2 C s 199 3.073848 8 N px
234 -2.992473 10 C px 262 2.916386 11 O s
Vector 131 Occ=0.000000D+00 E= 9.467217D-01
MO Center= 1.7D-01, -2.3D-01, -1.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.231537 1 C s 43 -13.619007 2 C s
194 12.327164 8 N s 39 -9.667304 2 C s
234 -8.443331 10 C px 136 -7.695200 6 C s
137 7.669165 6 C px 44 7.216783 2 C px
140 -7.098704 6 C s 10 7.057207 1 C s
Vector 132 Occ=0.000000D+00 E= 9.771103D-01
MO Center= -1.2D+00, 4.6D-01, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.876604 2 C pz 71 -1.386183 3 C pz
86 1.282713 3 C dyz 100 0.974316 4 N pz
236 -0.861704 10 C pz 13 -0.735818 1 C pz
197 0.703736 8 N pz 299 -0.507901 13 H px
303 -0.494941 14 H s 293 0.492070 13 H s
Vector 133 Occ=0.000000D+00 E= 1.001219D+00
MO Center= 6.6D-03, 1.6D-01, 1.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 2.029858 8 N pz 71 1.364683 3 C pz
154 1.277828 6 C dyz 100 -1.079890 4 N pz
68 1.000667 3 C s 249 -0.987256 10 C dxz
13 0.897845 1 C pz 28 -0.887060 1 C dyz
97 -0.804206 4 N s 42 -0.767193 2 C pz
Vector 134 Occ=0.000000D+00 E= 1.006983D+00
MO Center= -4.8D-01, 7.1D-01, 3.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.149639 3 C s 97 -11.211178 4 N s
40 -9.723961 2 C px 39 -6.863860 2 C s
70 -5.264652 3 C py 43 4.919434 2 C s
234 4.931028 10 C px 233 4.787445 10 C s
41 -4.633676 2 C py 14 -4.145513 1 C s
Vector 135 Occ=0.000000D+00 E= 1.025174D+00
MO Center= -6.4D-01, 2.2D-01, 4.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 9.482445 10 C s 10 -8.020295 1 C s
41 6.794530 2 C py 40 -5.463449 2 C px
69 5.390647 3 C px 136 5.244742 6 C s
97 -4.517858 4 N s 235 3.670669 10 C py
234 -3.217491 10 C px 68 3.015856 3 C s
Vector 136 Occ=0.000000D+00 E= 1.048872D+00
MO Center= -1.2D+00, -2.8D-01, 5.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 10.003843 2 C px 10 9.403684 1 C s
233 -8.618756 10 C s 194 7.163412 8 N s
68 -6.284242 3 C s 235 -5.196141 10 C py
70 3.891802 3 C py 169 3.854619 7 O s
262 -3.820183 11 O s 234 -3.536527 10 C px
Vector 137 Occ=0.000000D+00 E= 1.051919D+00
MO Center= -8.6D-01, -1.4D-01, 9.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 -1.847732 10 C dyz 40 1.836111 2 C px
10 1.757926 1 C s 233 -1.474685 10 C s
42 1.382299 2 C pz 194 1.317018 8 N s
236 -1.090862 10 C pz 68 -0.968929 3 C s
240 -0.897865 10 C pz 269 0.845399 11 O pz
Vector 138 Occ=0.000000D+00 E= 1.058159D+00
MO Center= 7.5D-01, -1.1D-01, -5.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.349404 1 C pz 168 1.337104 7 O pz
100 -1.314310 4 N pz 172 -1.058008 7 O pz
152 -0.962243 6 C dxz 265 0.961273 11 O pz
28 -0.751800 1 C dyz 269 -0.716782 11 O pz
303 0.709450 14 H s 71 0.703096 3 C pz
Vector 139 Occ=0.000000D+00 E= 1.071117D+00
MO Center= 1.9D+00, -4.8D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.207375 7 O s 266 6.202460 11 O s
136 5.950995 6 C s 140 -5.914722 6 C s
141 4.897172 6 C px 238 4.844953 10 C px
235 4.555643 10 C py 68 4.509496 3 C s
39 -4.429933 2 C s 194 -3.685811 8 N s
Vector 140 Occ=0.000000D+00 E= 1.101594D+00
MO Center= -9.3D-01, -3.1D-01, 5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.531646 3 C s 233 5.323490 10 C s
194 -4.694836 8 N s 70 -4.294017 3 C py
40 -3.564576 2 C px 43 3.077654 2 C s
41 -2.869351 2 C py 239 -2.866973 10 C py
234 2.765962 10 C px 97 -2.664725 4 N s
Vector 141 Occ=0.000000D+00 E= 1.108111D+00
MO Center= -3.7D-01, -1.1D-01, 2.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.860225 1 C pz 293 -1.278646 13 H s
303 1.279501 14 H s 240 1.258661 10 C pz
28 -1.223875 1 C dyz 168 -1.098542 7 O pz
265 1.094573 11 O pz 143 -1.051500 6 C pz
172 1.053133 7 O pz 269 -1.007804 11 O pz
Vector 142 Occ=0.000000D+00 E= 1.114781D+00
MO Center= 8.1D-01, 1.2D-02, -6.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 14.047356 10 C s 39 -8.166654 2 C s
235 6.389760 10 C py 40 -5.422230 2 C px
41 5.306559 2 C py 10 -4.845405 1 C s
198 -3.957184 8 N s 194 -3.827600 8 N s
196 -3.791275 8 N py 136 3.387863 6 C s
Vector 143 Occ=0.000000D+00 E= 1.118311D+00
MO Center= 7.8D-01, -5.0D-01, -5.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.057854 6 C s 97 -7.664560 4 N s
137 -6.764226 6 C px 266 -6.503906 11 O s
165 6.074480 7 O s 194 -5.466175 8 N s
39 -5.375288 2 C s 43 5.249815 2 C s
233 4.878871 10 C s 14 -3.290153 1 C s
Vector 144 Occ=0.000000D+00 E= 1.127763D+00
MO Center= 3.5D-02, 7.7D-01, 1.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.721051 4 N pz 84 -1.236775 3 C dxz
26 -1.085350 1 C dxz 13 -0.957402 1 C pz
168 0.901446 7 O pz 42 0.874076 2 C pz
126 -0.796456 5 H pz 139 -0.791452 6 C pz
304 -0.767336 14 H s 294 0.746775 13 H s
Vector 145 Occ=0.000000D+00 E= 1.136591D+00
MO Center= -8.6D-01, -1.5D-01, 6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.732761 10 C s 43 -6.840497 2 C s
68 -6.305453 3 C s 238 -5.249287 10 C px
70 5.030792 3 C py 14 4.992790 1 C s
41 4.906594 2 C py 140 3.989808 6 C s
235 3.911230 10 C py 196 -3.882238 8 N py
Vector 146 Occ=0.000000D+00 E= 1.168290D+00
MO Center= -7.6D-02, -1.8D-02, -1.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.705983 2 C s 233 -3.273587 10 C s
43 3.036337 2 C s 194 2.997626 8 N s
136 -2.467227 6 C s 13 2.136048 1 C pz
262 1.722856 11 O s 46 1.649895 2 C pz
14 -1.602831 1 C s 240 -1.519023 10 C pz
Vector 147 Occ=0.000000D+00 E= 1.169422D+00
MO Center= 9.0D-01, -1.8D-01, -5.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.118536 2 C s 43 7.551351 2 C s
233 -6.968577 10 C s 194 6.798642 8 N s
136 -5.786916 6 C s 262 4.311946 11 O s
14 -4.281140 1 C s 142 -3.357045 6 C py
40 3.132573 2 C px 237 -3.131937 10 C s
Vector 148 Occ=0.000000D+00 E= 1.185037D+00
MO Center= -4.4D-01, -6.8D-01, 4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.175233 1 C pz 197 -1.853085 8 N pz
42 -1.619589 2 C pz 236 1.313643 10 C pz
17 -1.267959 1 C pz 293 -1.209671 13 H s
303 1.209896 14 H s 265 -1.161220 11 O pz
139 1.034132 6 C pz 28 -1.015431 1 C dyz
Vector 149 Occ=0.000000D+00 E= 1.190616D+00
MO Center= -4.3D-01, 4.6D-01, 3.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.799765 1 C s 43 -17.130782 2 C s
136 -12.337171 6 C s 39 10.674138 2 C s
97 9.981769 4 N s 233 -8.168871 10 C s
165 7.855107 7 O s 237 7.555269 10 C s
194 7.377063 8 N s 10 7.115416 1 C s
Vector 150 Occ=0.000000D+00 E= 1.219318D+00
MO Center= -8.9D-01, -2.9D-01, 6.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.587888 2 C s 14 22.447016 1 C s
237 11.266339 10 C s 44 10.648044 2 C px
10 10.140975 1 C s 39 8.922399 2 C s
233 -8.583994 10 C s 136 7.415657 6 C s
235 -5.703186 10 C py 72 -5.144652 3 C s
Vector 151 Occ=0.000000D+00 E= 1.229207D+00
MO Center= -7.7D-01, 4.2D-02, 4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 21.240344 10 C s 41 10.837623 2 C py
14 10.361579 1 C s 43 -8.991798 2 C s
97 -8.702684 4 N s 39 -8.590885 2 C s
235 8.171701 10 C py 136 7.611495 6 C s
194 -6.129331 8 N s 69 5.811188 3 C px
Vector 152 Occ=0.000000D+00 E= 1.239012D+00
MO Center= -1.0D+00, 2.9D-01, 1.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.395531 2 C s 14 -3.939389 1 C s
39 3.516109 2 C s 44 -2.384469 2 C px
237 -2.123936 10 C s 10 -2.029853 1 C s
136 -1.953363 6 C s 68 -1.902668 3 C s
41 1.686602 2 C py 70 1.684060 3 C py
Vector 153 Occ=0.000000D+00 E= 1.241891D+00
MO Center= -5.2D-01, 3.6D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.575214 2 C s 14 -18.380003 1 C s
39 17.012924 2 C s 136 -11.003830 6 C s
44 -10.011797 2 C px 237 -9.621084 10 C s
68 -7.562011 3 C s 70 7.154126 3 C py
233 -7.017914 10 C s 10 -6.841000 1 C s
Vector 154 Occ=0.000000D+00 E= 1.261212D+00
MO Center= -1.3D+00, 2.8D-01, 8.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.363448 4 N s 39 -5.425860 2 C s
233 4.886186 10 C s 43 4.803621 2 C s
41 4.777263 2 C py 14 -4.736074 1 C s
136 -3.911319 6 C s 12 -3.202960 1 C py
234 -3.202350 10 C px 262 3.109941 11 O s
Vector 155 Occ=0.000000D+00 E= 1.284752D+00
MO Center= -6.4D-01, -3.8D-02, 4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.108050 2 C s 136 -7.923241 6 C s
262 -6.903715 11 O s 43 5.803774 2 C s
68 -5.830525 3 C s 233 5.782860 10 C s
98 5.535167 4 N px 238 5.107190 10 C px
140 -5.036602 6 C s 97 -4.977935 4 N s
Vector 156 Occ=0.000000D+00 E= 1.287527D+00
MO Center= -5.0D-01, 8.9D-01, 5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 32.000760 3 C s 39 -12.981737 2 C s
70 -9.977402 3 C py 194 -9.430959 8 N s
40 -8.864258 2 C px 41 -8.638067 2 C py
101 -8.558610 4 N s 97 -7.489089 4 N s
98 6.242380 4 N px 234 5.783726 10 C px
Vector 157 Occ=0.000000D+00 E= 1.306006D+00
MO Center= -9.6D-01, -9.0D-02, 6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.208284 1 C pz 55 1.584067 2 C dxz
57 -1.251872 2 C dyz 304 1.101472 14 H s
294 -1.011464 13 H s 210 0.901167 8 N dxz
251 -0.743700 10 C dyz 39 -0.714109 2 C s
86 0.695226 3 C dyz 291 -0.695771 12 H pz
Vector 158 Occ=0.000000D+00 E= 1.315519D+00
MO Center= -6.7D-01, -3.0D-01, 4.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.053495 2 C s 233 11.303988 10 C s
136 -9.785258 6 C s 194 7.502899 8 N s
68 -6.705538 3 C s 43 5.011526 2 C s
235 -4.931049 10 C py 196 4.571574 8 N py
262 -4.569743 11 O s 14 -4.136839 1 C s
Vector 159 Occ=0.000000D+00 E= 1.347662D+00
MO Center= -4.0D-01, 3.3D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.395171 2 C s 233 10.266441 10 C s
39 -6.813441 2 C s 68 -6.686421 3 C s
165 6.321439 7 O s 41 5.961129 2 C py
136 -5.941783 6 C s 137 -5.726264 6 C px
14 -5.236930 1 C s 44 -4.555297 2 C px
Vector 160 Occ=0.000000D+00 E= 1.355847D+00
MO Center= 6.3D-02, 2.7D-01, -2.9D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.674708 2 C s 138 -5.703965 6 C py
41 5.542087 2 C py 69 5.113432 3 C px
99 -5.061143 4 N py 98 4.270633 4 N px
43 4.038212 2 C s 199 -3.961478 8 N px
70 3.785257 3 C py 137 3.676477 6 C px
Vector 161 Occ=0.000000D+00 E= 1.374018D+00
MO Center= -1.5D-01, -1.1D-01, 6.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.089723 1 C dyz 212 -1.276247 8 N dyz
26 -1.144344 1 C dxz 46 -1.015073 2 C pz
17 0.912274 1 C pz 210 -0.906911 8 N dxz
291 -0.811905 12 H pz 240 0.653677 10 C pz
262 0.629573 11 O s 235 0.618193 10 C py
Vector 162 Occ=0.000000D+00 E= 1.386968D+00
MO Center= -4.1D-01, 4.3D-01, 2.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 10.710865 10 C s 136 8.867738 6 C s
262 7.748062 11 O s 235 7.432978 10 C py
43 -6.102627 2 C s 68 -5.718743 3 C s
41 5.009852 2 C py 165 -4.483593 7 O s
40 -4.279413 2 C px 137 3.831598 6 C px
Vector 163 Occ=0.000000D+00 E= 1.412980D+00
MO Center= 4.2D-01, 9.3D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.623651 3 C s 233 -8.418891 10 C s
119 -6.089292 5 H s 195 -5.694566 8 N px
102 5.560496 4 N px 39 4.139416 2 C s
136 4.098401 6 C s 234 -4.060147 10 C px
138 -3.579744 6 C py 199 -3.505783 8 N px
Vector 164 Occ=0.000000D+00 E= 1.419524D+00
MO Center= -3.5D-01, -3.1D-01, 2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.505404 6 C s 39 7.995277 2 C s
43 -7.850523 2 C s 68 -7.799841 3 C s
14 4.967445 1 C s 216 -4.921153 9 H s
235 -4.562148 10 C py 137 -4.425553 6 C px
262 -4.414609 11 O s 44 4.314801 2 C px
Vector 165 Occ=0.000000D+00 E= 1.433418D+00
MO Center= -1.9D+00, -6.1D-02, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.676967 1 C dyz 13 2.540050 1 C pz
293 -2.510207 13 H s 303 2.514860 14 H s
9 1.717416 1 C pz 304 1.718863 14 H s
294 -1.646285 13 H s 301 1.428537 13 H pz
311 1.372327 14 H pz 305 -1.046673 14 H s
Vector 166 Occ=0.000000D+00 E= 1.456928D+00
MO Center= 2.4D-02, 1.0D-01, 3.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.747274 6 C s 40 11.028389 2 C px
235 -8.235182 10 C py 97 7.491137 4 N s
233 7.002550 10 C s 266 -6.186128 11 O s
140 5.997250 6 C s 39 5.825873 2 C s
194 5.677327 8 N s 262 -5.599859 11 O s
Vector 167 Occ=0.000000D+00 E= 1.462218D+00
MO Center= -4.5D-01, 1.1D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.662617 2 C s 40 4.815791 2 C px
14 -4.709921 1 C s 216 -4.415073 9 H s
97 4.183982 4 N s 45 -3.901058 2 C py
198 3.698839 8 N s 314 -3.320045 15 H s
233 3.263678 10 C s 68 3.095260 3 C s
Vector 168 Occ=0.000000D+00 E= 1.472292D+00
MO Center= -1.2D+00, 4.4D-02, 7.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.322568 3 C s 39 -8.806946 2 C s
101 -7.534845 4 N s 97 -6.410322 4 N s
136 4.652227 6 C s 70 -4.574517 3 C py
10 4.413842 1 C s 41 -4.032190 2 C py
233 3.973011 10 C s 98 3.729277 4 N px
Vector 169 Occ=0.000000D+00 E= 1.482406D+00
MO Center= -2.9D-01, 4.1D-01, 2.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.088056 1 C dxz 57 1.839244 2 C dyz
84 1.753679 3 C dxz 28 -1.608168 1 C dyz
55 1.424989 2 C dxz 113 1.372554 4 N dxz
86 1.302562 3 C dyz 291 0.728345 12 H pz
100 -0.656088 4 N pz 183 -0.607401 7 O dyz
Vector 170 Occ=0.000000D+00 E= 1.496403D+00
MO Center= -1.8D-01, -1.1D-01, 9.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.367569 1 C dyz 293 1.999251 13 H s
303 -1.965917 14 H s 13 -1.588574 1 C pz
57 -1.322035 2 C dyz 210 -1.205934 8 N dxz
26 1.092881 1 C dxz 212 1.091119 8 N dyz
251 -1.082675 10 C dyz 295 -1.047017 13 H s
Vector 171 Occ=0.000000D+00 E= 1.501355D+00
MO Center= -4.2D-01, 9.1D-01, 3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.582280 2 C s 68 -8.752702 3 C s
10 7.320965 1 C s 70 6.939557 3 C py
14 6.564196 1 C s 43 -6.578360 2 C s
136 -6.496613 6 C s 103 -6.310815 4 N py
74 6.174427 3 C py 41 5.687496 2 C py
Vector 172 Occ=0.000000D+00 E= 1.517314D+00
MO Center= -9.9D-01, 1.1D-01, 5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 12.932013 10 C s 10 12.835247 1 C s
39 -9.379891 2 C s 198 -8.991937 8 N s
68 6.412725 3 C s 14 6.281008 1 C s
194 -6.187015 8 N s 237 5.152860 10 C s
234 4.915554 10 C px 195 4.861749 8 N px
Vector 173 Occ=0.000000D+00 E= 1.520813D+00
MO Center= -6.0D-02, -1.3D-01, -2.0D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -17.897410 3 C s 39 17.330382 2 C s
97 10.142050 4 N s 101 9.644669 4 N s
40 7.888450 2 C px 198 -6.949196 8 N s
138 -6.462635 6 C py 70 6.278028 3 C py
195 -5.010611 8 N px 99 -4.476157 4 N py
Vector 174 Occ=0.000000D+00 E= 1.523686D+00
MO Center= 9.5D-02, 3.8D-01, 3.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.344438 1 C dxz 303 -1.772481 14 H s
293 1.673615 13 H s 115 1.424749 4 N dyz
13 -1.401866 1 C pz 84 -1.269279 3 C dxz
212 -1.264438 8 N dyz 152 -1.151683 6 C dxz
28 1.128450 1 C dyz 294 1.080812 13 H s
Vector 175 Occ=0.000000D+00 E= 1.534233D+00
MO Center= 3.6D-01, 4.6D-01, -3.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.104134 6 C s 137 -12.276460 6 C px
165 10.507933 7 O s 194 -9.824257 8 N s
97 -8.610498 4 N s 39 8.249163 2 C s
198 -7.107358 8 N s 101 -6.806115 4 N s
10 -5.597176 1 C s 195 5.618618 8 N px
Vector 176 Occ=0.000000D+00 E= 1.572567D+00
MO Center= -2.1D-01, 4.7D-01, 2.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.434440 10 C s 98 8.374112 4 N px
69 7.678695 3 C px 41 7.627000 2 C py
235 6.114994 10 C py 138 -5.428959 6 C py
14 -4.743317 1 C s 40 -4.247962 2 C px
140 4.127029 6 C s 99 -3.950476 4 N py
Vector 177 Occ=0.000000D+00 E= 1.603199D+00
MO Center= -1.2D+00, 6.9D-01, 8.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.347800 8 N s 234 -6.041954 10 C px
98 -5.739379 4 N px 40 5.573861 2 C px
41 5.537903 2 C py 262 -4.855043 11 O s
64 -3.909560 3 C s 140 -3.827422 6 C s
195 -3.680954 8 N px 82 -3.659634 3 C dxx
Vector 178 Occ=0.000000D+00 E= 1.624546D+00
MO Center= -1.1D+00, 6.4D-02, 7.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -12.871593 10 C s 39 12.221178 2 C s
68 -9.999894 3 C s 235 -9.195087 10 C py
40 8.875807 2 C px 262 -7.426370 11 O s
14 -7.122902 1 C s 198 4.890843 8 N s
43 4.798715 2 C s 229 4.340644 10 C s
Vector 179 Occ=0.000000D+00 E= 1.626158D+00
MO Center= -4.4D-01, 5.7D-01, 4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.818356 1 C dxz 55 2.730259 2 C dxz
86 1.992359 3 C dyz 39 -1.581496 2 C s
84 -1.341220 3 C dxz 233 1.310059 10 C s
115 -1.241232 4 N dyz 113 -1.164190 4 N dxz
68 1.132444 3 C s 293 1.056720 13 H s
Vector 180 Occ=0.000000D+00 E= 1.640287D+00
MO Center= -1.0D+00, 5.4D-03, 5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.420054 2 C s 68 -14.300184 3 C s
233 -13.264871 10 C s 235 -10.293494 10 C py
40 9.980829 2 C px 194 9.402716 8 N s
262 -9.047205 11 O s 234 -6.646761 10 C px
6 6.466516 1 C s 70 6.392658 3 C py
Vector 181 Occ=0.000000D+00 E= 1.682597D+00
MO Center= -5.0D-01, 3.5D-01, 3.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.904584 1 C s 43 -11.645382 2 C s
237 6.886769 10 C s 140 -6.160256 6 C s
99 5.947067 4 N py 39 5.197940 2 C s
137 -5.024141 6 C px 40 4.506754 2 C px
6 4.254707 1 C s 44 4.172518 2 C px
Vector 182 Occ=0.000000D+00 E= 1.735000D+00
MO Center= 1.4D+00, 3.4D-01, -9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.274842 6 C s 194 -7.812200 8 N s
137 -7.455456 6 C px 97 -6.945688 4 N s
68 6.863606 3 C s 99 6.443882 4 N py
196 -5.810403 8 N py 233 4.625238 10 C s
198 -4.566186 8 N s 140 4.301675 6 C s
Vector 183 Occ=0.000000D+00 E= 1.760203D+00
MO Center= 5.0D-01, -7.0D-01, -4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.361975 10 C dxz 154 1.318484 6 C dyz
278 1.155167 11 O dxz 57 1.119978 2 C dyz
183 -1.098776 7 O dyz 251 0.886698 10 C dyz
197 0.834205 8 N pz 115 0.768517 4 N dyz
55 -0.679909 2 C dxz 100 -0.621343 4 N pz
Vector 184 Occ=0.000000D+00 E= 1.776757D+00
MO Center= -5.9D-01, -8.1D-01, 2.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.391564 1 C s 39 -7.059940 2 C s
137 4.515073 6 C px 233 -4.330212 10 C s
41 -4.035271 2 C py 195 -3.799982 8 N px
136 -3.445964 6 C s 69 -3.403980 3 C px
165 -3.268362 7 O s 97 3.197753 4 N s
Vector 185 Occ=0.000000D+00 E= 1.791076D+00
MO Center= 1.8D-01, -7.4D-02, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -8.916772 10 C s 39 8.762046 2 C s
196 6.755520 8 N py 235 -5.883733 10 C py
98 4.954281 4 N px 215 4.585661 9 H s
14 -4.193060 1 C s 216 4.082718 9 H s
64 4.043758 3 C s 43 3.705964 2 C s
Vector 186 Occ=0.000000D+00 E= 1.833604D+00
MO Center= 2.2D-01, -1.8D-01, -1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 6.910043 10 C px 195 6.254619 8 N px
41 -6.114185 2 C py 138 5.839917 6 C py
14 -5.238108 1 C s 43 5.142800 2 C s
196 4.370938 8 N py 233 -3.783918 10 C s
69 -3.746506 3 C px 98 -3.729487 4 N px
Vector 187 Occ=0.000000D+00 E= 1.850246D+00
MO Center= 4.9D-01, -2.1D-01, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.219468 8 N s 97 -5.527754 4 N s
43 -4.907073 2 C s 14 4.282336 1 C s
216 -2.684221 9 H s 200 -2.588267 8 N py
233 -2.272062 10 C s 213 -1.973719 8 N dzz
56 -1.945212 2 C dyy 101 1.895151 4 N s
Vector 188 Occ=0.000000D+00 E= 1.939724D+00
MO Center= -7.0D-01, 7.2D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.406479 8 N s 10 6.415593 1 C s
41 4.838331 2 C py 14 4.647552 1 C s
97 -3.894965 4 N s 82 -3.837936 3 C dxx
56 3.743355 2 C dyy 69 3.499480 3 C px
43 -3.322421 2 C s 54 -3.326397 2 C dxy
Vector 189 Occ=0.000000D+00 E= 1.976807D+00
MO Center= 7.6D-01, -2.2D-01, -5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.164200 6 C dyz 249 1.944997 10 C dxz
57 -1.786272 2 C dyz 210 1.699515 8 N dxz
113 -1.452463 4 N dxz 84 -1.377689 3 C dxz
183 -1.068146 7 O dyz 212 0.883855 8 N dyz
86 -0.728714 3 C dyz 278 -0.689576 11 O dxz
Vector 190 Occ=0.000000D+00 E= 2.013683D+00
MO Center= 7.5D-01, 5.9D-01, -4.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.009848 4 N s 194 9.447367 8 N s
68 -7.201966 3 C s 233 -6.967982 10 C s
39 6.837647 2 C s 14 5.545295 1 C s
136 -4.953782 6 C s 43 -4.523952 2 C s
137 4.338448 6 C px 101 -4.044303 4 N s
Vector 191 Occ=0.000000D+00 E= 2.042077D+00
MO Center= 3.2D-01, 2.0D-01, -1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 17.194324 8 N s 14 8.636771 1 C s
43 -7.799543 2 C s 198 -5.114637 8 N s
97 -5.084714 4 N s 237 4.181155 10 C s
101 3.942197 4 N s 138 3.055791 6 C py
44 2.912473 2 C px 41 -2.782400 2 C py
Vector 192 Occ=0.000000D+00 E= 2.071250D+00
MO Center= 1.5D+00, -6.3D-02, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.462960 8 N s 97 5.020587 4 N s
68 -3.717027 3 C s 136 -2.712850 6 C s
40 2.659576 2 C px 39 2.590604 2 C s
152 2.356764 6 C dxz 137 1.989275 6 C px
181 1.866129 7 O dxz 233 -1.812839 10 C s
Vector 193 Occ=0.000000D+00 E= 2.072413D+00
MO Center= 1.7D-01, 1.8D-01, 1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 20.274114 8 N s 97 18.155199 4 N s
68 -13.659653 3 C s 136 -9.878478 6 C s
40 9.802866 2 C px 39 9.553919 2 C s
137 7.205148 6 C px 233 -6.719295 10 C s
70 6.355673 3 C py 235 -5.888131 10 C py
Vector 194 Occ=0.000000D+00 E= 2.112263D+00
MO Center= -1.9D-01, -1.1D+00, 3.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 2.609551 10 C dyz 280 1.758547 11 O dyz
55 -1.611515 2 C dxz 152 -1.444950 6 C dxz
26 -1.391122 1 C dxz 265 1.234643 11 O pz
212 -1.164256 8 N dyz 249 1.104044 10 C dxz
181 -0.911084 7 O dxz 278 0.873458 11 O dxz
Vector 195 Occ=0.000000D+00 E= 2.142144D+00
MO Center= 2.2D-01, 9.0D-01, -2.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.295764 4 N s 198 -6.574083 8 N s
68 -6.292481 3 C s 97 -5.819395 4 N s
233 5.824032 10 C s 83 -5.330778 3 C dxy
313 -4.292426 15 H s 118 3.862555 5 H s
112 -3.755872 4 N dxy 41 3.277767 2 C py
Vector 196 Occ=0.000000D+00 E= 2.290135D+00
MO Center= 8.8D-01, 5.7D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.893396 2 C s 136 -5.661411 6 C s
215 5.336913 9 H s 118 4.939684 5 H s
194 4.781902 8 N s 14 -4.330332 1 C s
211 -4.156214 8 N dyy 137 4.061496 6 C px
101 3.970323 4 N s 150 3.651592 6 C dxx
Vector 197 Occ=0.000000D+00 E= 2.329707D+00
MO Center= -6.1D-03, -5.6D-01, -4.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.527952 9 H s 248 6.038633 10 C dxy
137 4.241758 6 C px 209 4.262197 8 N dxy
165 -3.771104 7 O s 53 -3.673294 2 C dxx
195 -3.560157 8 N px 56 3.234545 2 C dyy
198 2.820215 8 N s 140 -2.713304 6 C s
Vector 198 Occ=0.000000D+00 E= 2.353085D+00
MO Center= 6.4D-01, -4.6D-02, -4.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.377479 8 N s 233 -5.567310 10 C s
118 -4.629351 5 H s 190 -4.225900 8 N s
208 -3.902584 8 N dxx 313 3.217773 15 H s
211 -3.198958 8 N dyy 40 3.072634 2 C px
83 2.825544 3 C dxy 213 -2.808904 8 N dzz
Vector 199 Occ=0.000000D+00 E= 2.409026D+00
MO Center= 5.0D-01, 4.2D-01, -2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.391276 5 H s 64 4.224203 3 C s
85 3.915591 3 C dyy 111 -3.628633 4 N dxx
313 -3.303914 15 H s 68 -3.240475 3 C s
114 -3.138111 4 N dyy 39 3.043375 2 C s
93 -3.043108 4 N s 53 -2.976083 2 C dxx
Vector 200 Occ=0.000000D+00 E= 2.560522D+00
MO Center= -2.3D+00, 1.7D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -2.344917 14 H s 293 2.329753 13 H s
13 -1.500378 1 C pz 17 1.208055 1 C pz
292 -0.942148 13 H s 302 0.936336 14 H s
295 -0.926692 13 H s 305 0.910355 14 H s
9 -0.702597 1 C pz 301 -0.609356 13 H pz
Vector 201 Occ=0.000000D+00 E= 2.581566D+00
MO Center= 5.7D-01, -5.6D-01, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.515560 7 O s 39 6.337571 2 C s
43 -4.700361 2 C s 14 4.354020 1 C s
262 -4.155549 11 O s 68 -3.574401 3 C s
166 -3.380924 7 O px 250 3.220331 10 C dyy
194 3.075425 8 N s 137 -2.849830 6 C px
Vector 202 Occ=0.000000D+00 E= 2.599806D+00
MO Center= 1.3D-01, -8.7D-01, -1.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.185263 11 O s 235 4.150085 10 C py
264 4.055111 11 O py 151 -3.007126 6 C dxy
229 -2.705572 10 C s 43 -2.668410 2 C s
247 -2.660149 10 C dxx 248 -2.539905 10 C dxy
266 2.409732 11 O s 234 2.317537 10 C px
Vector 203 Occ=0.000000D+00 E= 2.624421D+00
MO Center= 9.1D-01, -2.9D-01, -6.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 7.740549 11 O s 165 -6.296452 7 O s
235 5.791859 10 C py 194 -3.965234 8 N s
137 3.845650 6 C px 40 -3.492548 2 C px
43 -3.484372 2 C s 151 3.304141 6 C dxy
39 -3.167450 2 C s 264 3.133036 11 O py
Vector 204 Occ=0.000000D+00 E= 2.701868D+00
MO Center= 1.1D+00, -4.3D-01, -7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.399542 7 O s 14 -7.778458 1 C s
43 6.261834 2 C s 262 5.289064 11 O s
194 -4.665801 8 N s 132 -4.501620 6 C s
137 -4.513137 6 C px 166 -4.495270 7 O px
44 -3.596795 2 C px 237 -3.602599 10 C s
Vector 205 Occ=0.000000D+00 E= 2.734547D+00
MO Center= -1.6D-01, 9.3D-02, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.217576 2 C pz 38 0.995877 2 C pz
135 0.927201 6 C pz 26 -0.882859 1 C dxz
232 0.834675 10 C pz 34 -0.771745 2 C pz
293 -0.716528 13 H s 303 0.707526 14 H s
131 -0.696817 6 C pz 240 -0.694271 10 C pz
Vector 206 Occ=0.000000D+00 E= 2.786983D+00
MO Center= -2.3D+00, 4.8D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.518058 8 N s 283 -4.265910 12 H s
262 4.092440 11 O s 39 -3.415263 2 C s
97 3.367902 4 N s 165 -3.073775 7 O s
12 2.829874 1 C py 238 2.767319 10 C px
233 -2.753122 10 C s 43 2.650858 2 C s
Vector 207 Occ=0.000000D+00 E= 2.835707D+00
MO Center= 3.2D-01, 6.5D-01, -1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.351738 6 C pz 293 1.143618 13 H s
67 -1.106552 3 C pz 303 -1.102482 14 H s
131 -0.882469 6 C pz 13 -0.850783 1 C pz
63 0.787022 3 C pz 139 -0.634095 6 C pz
181 0.599674 7 O dxz 113 -0.524045 4 N dxz
Vector 208 Occ=0.000000D+00 E= 2.906405D+00
MO Center= -6.7D-01, -5.1D-01, 3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 1.575139 10 C pz 303 -1.421095 14 H s
293 1.395541 13 H s 13 -1.241522 1 C pz
228 -1.025084 10 C pz 236 -0.827991 10 C pz
42 0.725120 2 C pz 57 0.659631 2 C dyz
135 -0.662184 6 C pz 9 -0.634880 1 C pz
Vector 209 Occ=0.000000D+00 E= 2.954831D+00
MO Center= -4.7D-01, 5.8D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.445253 2 C pz 86 0.970507 3 C dyz
67 -0.950262 3 C pz 34 -0.937022 2 C pz
135 -0.771046 6 C pz 63 0.634844 3 C pz
251 -0.574495 10 C dyz 139 0.548372 6 C pz
42 -0.507072 2 C pz 71 0.489042 3 C pz
Vector 210 Occ=0.000000D+00 E= 2.974213D+00
MO Center= -7.8D-01, 4.3D-01, 5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.808771 1 C s 43 -4.847259 2 C s
140 -3.525439 6 C s 313 -3.450999 15 H s
198 -3.184695 8 N s 266 3.075157 11 O s
165 -2.996142 7 O s 136 -2.819590 6 C s
237 2.832443 10 C s 97 2.703233 4 N s
Vector 211 Occ=0.000000D+00 E= 3.039169D+00
MO Center= 3.5D-01, 1.2D-01, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.742264 8 N s 215 3.689181 9 H s
118 -3.376672 5 H s 68 -3.299753 3 C s
196 3.132224 8 N py 97 2.766505 4 N s
313 -2.299007 15 H s 101 -2.280930 4 N s
266 -2.285848 11 O s 99 2.214270 4 N py
Vector 212 Occ=0.000000D+00 E= 3.083200D+00
MO Center= -9.3D-02, 7.5D-01, 1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.945816 2 C s 68 -8.456313 3 C s
70 5.196062 3 C py 262 -5.029333 11 O s
40 4.866493 2 C px 101 4.719409 4 N s
97 4.368125 4 N s 99 -4.368569 4 N py
14 -4.162656 1 C s 233 -4.117842 10 C s
Vector 213 Occ=0.000000D+00 E= 3.111220D+00
MO Center= -5.9D-01, -2.5D-01, 3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.405731 7 O s 283 3.308715 12 H s
215 2.881219 9 H s 198 2.834296 8 N s
6 -2.780244 1 C s 10 -2.744822 1 C s
196 2.754690 8 N py 68 2.680009 3 C s
303 2.364279 14 H s 293 2.315676 13 H s
Vector 214 Occ=0.000000D+00 E= 3.137174D+00
MO Center= -1.4D+00, 1.1D-01, 9.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.493734 13 H s 303 -1.319523 14 H s
13 -0.975487 1 C pz 28 0.947536 1 C dyz
243 -0.782268 10 C dxz 80 0.744266 3 C dyz
22 -0.697595 1 C dyz 51 -0.554299 2 C dyz
9 -0.544499 1 C pz 148 -0.495188 6 C dyz
Vector 215 Occ=0.000000D+00 E= 3.177716D+00
MO Center= -1.2D+00, 3.5D-01, 8.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 1.427157 13 H s 26 1.407361 1 C dxz
303 -1.345826 14 H s 13 -1.098105 1 C pz
20 -0.870293 1 C dxz 28 0.873006 1 C dyz
80 -0.785047 3 C dyz 9 -0.714914 1 C pz
17 0.622610 1 C pz 49 0.587097 2 C dxz
Vector 216 Occ=0.000000D+00 E= 3.186810D+00
MO Center= 1.2D+00, 1.1D-01, -7.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.984372 7 O s 97 -3.380111 4 N s
137 -3.031582 6 C px 68 2.824157 3 C s
233 2.737797 10 C s 101 -2.583281 4 N s
99 2.525961 4 N py 169 -2.455916 7 O s
195 2.213747 8 N px 184 -2.159168 7 O dzz
Vector 217 Occ=0.000000D+00 E= 3.205682D+00
MO Center= -1.4D+00, 3.1D-01, 9.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.465640 3 C s 14 3.545607 1 C s
64 -3.308371 3 C s 233 2.944051 10 C s
85 -2.423755 3 C dyy 313 2.391479 15 H s
6 -2.298576 1 C s 43 -2.207672 2 C s
303 2.152104 14 H s 293 2.128430 13 H s
Vector 218 Occ=0.000000D+00 E= 3.230141D+00
MO Center= 3.2D-01, 2.4D-01, -2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.362511 7 O s 68 -4.480076 3 C s
43 4.171930 2 C s 39 3.618141 2 C s
137 -3.364208 6 C px 70 2.765429 3 C py
194 -2.668241 8 N s 140 -2.584523 6 C s
238 2.550965 10 C px 14 -1.857424 1 C s
Vector 219 Occ=0.000000D+00 E= 3.231554D+00
MO Center= -3.0D-01, 2.1D-01, 3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.295032 7 O s 148 1.058545 6 C dyz
28 0.789887 1 C dyz 78 -0.725732 3 C dxz
26 0.693386 1 C dxz 39 0.690319 2 C s
68 -0.688461 3 C s 245 -0.644496 10 C dyz
43 0.630972 2 C s 20 -0.622874 1 C dxz
Vector 220 Occ=0.000000D+00 E= 3.252823D+00
MO Center= -7.5D-01, -4.1D-01, 4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 10.562048 11 O s 235 3.201015 10 C py
43 -2.935047 2 C s 194 -2.550518 8 N s
196 -2.497925 8 N py 14 2.481666 1 C s
136 2.481375 6 C s 266 -2.213186 11 O s
281 -2.114552 11 O dzz 279 -2.035285 11 O dyy
Vector 221 Occ=0.000000D+00 E= 3.289083D+00
MO Center= 7.5D-01, 3.0D-01, -4.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.411897 6 C dyz 154 -1.215736 6 C dyz
146 -0.652274 6 C dxz 51 -0.619493 2 C dyz
78 0.491751 3 C dxz 84 -0.476717 3 C dxz
245 0.475519 10 C dyz 86 -0.406391 3 C dyz
100 0.403149 4 N pz 57 0.397491 2 C dyz
Vector 222 Occ=0.000000D+00 E= 3.317016D+00
MO Center= -3.6D-01, 5.2D-01, 3.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.475276 2 C s 262 -4.475731 11 O s
68 4.265453 3 C s 14 4.110196 1 C s
101 -2.933861 4 N s 233 2.132792 10 C s
266 1.660281 11 O s 40 -1.543179 2 C px
82 -1.550004 3 C dxx 98 1.462823 4 N px
Vector 223 Occ=0.000000D+00 E= 3.334400D+00
MO Center= -5.4D-01, 7.4D-01, 4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.646557 2 C s 136 -3.626338 6 C s
313 -3.443806 15 H s 97 3.150552 4 N s
10 -3.050609 1 C s 85 2.683210 3 C dyy
53 -2.468101 2 C dxx 233 -2.300585 10 C s
99 -2.204271 4 N py 35 -1.975215 2 C s
Vector 224 Occ=0.000000D+00 E= 3.341664D+00
MO Center= -1.4D+00, -1.3D-02, 9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 7.094512 2 C px 262 -6.889006 11 O s
39 5.616226 2 C s 10 5.248420 1 C s
235 -4.931838 10 C py 165 3.745891 7 O s
14 2.703129 1 C s 233 -2.667925 10 C s
293 -2.672285 13 H s 303 -2.599848 14 H s
Vector 225 Occ=0.000000D+00 E= 3.362872D+00
MO Center= 6.3D-01, 2.7D-01, -3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.547084 6 C dxz 152 -1.066370 6 C dxz
78 0.660875 3 C dxz 49 0.507487 2 C dxz
245 0.492102 10 C dyz 57 0.464789 2 C dyz
243 0.459806 10 C dxz 9 -0.453493 1 C pz
251 -0.420442 10 C dyz 303 -0.384233 14 H s
Vector 226 Occ=0.000000D+00 E= 3.376181D+00
MO Center= -6.2D-01, -7.3D-02, 4.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.537212 10 C dyz 78 -1.019584 3 C dxz
251 -1.020333 10 C dyz 84 0.891659 3 C dxz
46 -0.420387 2 C pz 42 0.360176 2 C pz
154 0.361735 6 C dyz 26 0.355954 1 C dxz
86 -0.346878 3 C dyz 100 -0.326633 4 N pz
Vector 227 Occ=0.000000D+00 E= 3.403435D+00
MO Center= -3.8D-01, -2.3D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.682456 10 C dxz 243 1.568966 10 C dxz
80 0.939488 3 C dyz 42 -0.804307 2 C pz
154 0.655168 6 C dyz 86 -0.574290 3 C dyz
197 0.575389 8 N pz 55 0.475064 2 C dxz
148 -0.453031 6 C dyz 57 0.446727 2 C dyz
Vector 228 Occ=0.000000D+00 E= 3.431591D+00
MO Center= 6.8D-02, -3.9D-01, -6.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.962326 10 C s 10 -5.736775 1 C s
40 -5.755660 2 C px 41 4.811978 2 C py
235 4.722148 10 C py 69 4.149634 3 C px
43 3.314500 2 C s 14 -3.104585 1 C s
195 -2.584759 8 N px 39 -2.516655 2 C s
Vector 229 Occ=0.000000D+00 E= 3.438209D+00
MO Center= -9.5D-01, 5.4D-01, 7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 4.390032 4 N px 39 3.957961 2 C s
69 3.044386 3 C px 97 -3.056839 4 N s
233 -2.332651 10 C s 234 -2.158340 10 C px
138 -2.120888 6 C py 195 -2.010757 8 N px
313 -2.019707 15 H s 64 1.757585 3 C s
Vector 230 Occ=0.000000D+00 E= 3.482901D+00
MO Center= -1.6D+00, 4.9D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.075255 3 C s 10 -8.051677 1 C s
40 -6.494460 2 C px 43 5.683876 2 C s
14 -4.791582 1 C s 11 -3.958625 1 C px
41 -3.924548 2 C py 70 -3.666033 3 C py
44 -3.179256 2 C px 237 -3.035066 10 C s
Vector 231 Occ=0.000000D+00 E= 3.500539D+00
MO Center= -2.0D+00, 1.2D-01, 1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.668820 1 C dxz 9 -1.367600 1 C pz
42 -0.984644 2 C pz 22 0.946632 1 C dyz
20 -0.900422 1 C dxz 28 -0.731052 1 C dyz
80 0.618378 3 C dyz 251 0.607618 10 C dyz
5 0.594798 1 C pz 303 -0.593320 14 H s
Vector 232 Occ=0.000000D+00 E= 3.558061D+00
MO Center= -4.2D-02, -1.1D-03, 1.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.301690 4 N s 40 3.904807 2 C px
39 3.765462 2 C s 43 3.634735 2 C s
198 -3.298332 8 N s 70 3.227799 3 C py
138 -3.243276 6 C py 151 2.869838 6 C dxy
99 -2.783586 4 N py 10 2.755845 1 C s
Vector 233 Occ=0.000000D+00 E= 3.568955D+00
MO Center= -1.8D+00, 3.7D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.475423 14 H s 13 2.366498 1 C pz
9 2.278769 1 C pz 28 -2.170914 1 C dyz
293 -2.175666 13 H s 55 1.390299 2 C dxz
136 1.052586 6 C s 5 -0.880503 1 C pz
233 0.880491 10 C s 84 -0.812941 3 C dxz
Vector 234 Occ=0.000000D+00 E= 3.570073D+00
MO Center= 7.7D-02, 7.6D-01, 8.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.453327 6 C s 233 3.064951 10 C s
68 2.262165 3 C s 138 1.852881 6 C py
132 -1.782991 6 C s 153 -1.656866 6 C dyy
14 -1.635671 1 C s 101 -1.629180 4 N s
229 -1.550865 10 C s 99 1.541067 4 N py
Vector 235 Occ=0.000000D+00 E= 3.593951D+00
MO Center= -2.2D-01, 6.5D-02, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 8.818206 10 C s 235 6.884418 10 C py
41 6.395419 2 C py 262 5.323919 11 O s
40 -4.946762 2 C px 43 -3.950444 2 C s
10 -3.785680 1 C s 136 3.580354 6 C s
165 -3.415494 7 O s 196 -3.401313 8 N py
Vector 236 Occ=0.000000D+00 E= 3.623296D+00
MO Center= -1.3D+00, 1.4D-01, 6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.586015 14 H s 9 2.058035 1 C pz
293 -1.818212 13 H s 28 -1.640923 1 C dyz
26 -1.418619 1 C dxz 55 -1.418194 2 C dxz
13 1.386456 1 C pz 49 1.304945 2 C dxz
14 -1.231586 1 C s 10 -1.151616 1 C s
Vector 237 Occ=0.000000D+00 E= 3.625175D+00
MO Center= -1.4D+00, 3.1D-02, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.854815 1 C s 43 -5.519017 2 C s
10 5.013964 1 C s 39 -3.783381 2 C s
194 3.393833 8 N s 40 2.935355 2 C px
11 2.859171 1 C px 262 -2.733000 11 O s
237 2.675702 10 C s 234 -2.614913 10 C px
Vector 238 Occ=0.000000D+00 E= 3.646081D+00
MO Center= 2.7D-01, 8.7D-01, -8.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.444360 2 C dyz 28 -1.080180 1 C dyz
51 -1.032190 2 C dyz 96 -0.688989 4 N pz
123 -0.678551 5 H pz 55 0.639518 2 C dxz
84 0.588149 3 C dxz 92 0.556188 4 N pz
249 -0.522846 10 C dxz 13 0.508831 1 C pz
Vector 239 Occ=0.000000D+00 E= 3.677713D+00
MO Center= -1.7D-02, 1.7D-01, 3.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.009936 10 C s 68 -5.974416 3 C s
43 5.584764 2 C s 39 4.876112 2 C s
136 -4.890871 6 C s 14 -3.874336 1 C s
41 3.765352 2 C py 195 3.333762 8 N px
70 3.232835 3 C py 194 3.001922 8 N s
Vector 240 Occ=0.000000D+00 E= 3.703229D+00
MO Center= -1.2D-01, -7.0D-02, 7.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.852724 2 C dyz 28 -1.303646 1 C dyz
51 -1.163745 2 C dyz 84 0.882788 3 C dxz
251 0.705553 10 C dyz 293 -0.681557 13 H s
303 0.680936 14 H s 193 -0.646625 8 N pz
9 0.627103 1 C pz 86 0.620253 3 C dyz
Vector 241 Occ=0.000000D+00 E= 3.714045D+00
MO Center= -2.6D-02, 2.4D-01, 6.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.764999 6 C s 97 -6.045015 4 N s
99 4.470489 4 N py 137 -3.814096 6 C px
101 -3.424223 4 N s 262 -3.435513 11 O s
313 2.920906 15 H s 35 2.373606 2 C s
64 -2.374698 3 C s 68 2.356221 3 C s
Vector 242 Occ=0.000000D+00 E= 3.756771D+00
MO Center= 1.1D-01, 3.6D-01, -4.5D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.055940 6 C s 196 -3.810838 8 N py
97 -3.588208 4 N s 198 -3.476086 8 N s
215 -2.940228 9 H s 137 -2.765416 6 C px
194 -2.643520 8 N s 248 2.382048 10 C dxy
283 -2.106848 12 H s 165 1.766368 7 O s
Vector 243 Occ=0.000000D+00 E= 3.779518D+00
MO Center= -1.2D+00, 5.5D-01, 8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.437181 2 C s 165 4.615517 7 O s
40 4.269867 2 C px 39 4.064514 2 C s
14 -3.834476 1 C s 313 -3.337110 15 H s
194 -3.195636 8 N s 137 -3.063725 6 C px
70 2.779521 3 C py 98 2.762314 4 N px
Vector 244 Occ=0.000000D+00 E= 3.811533D+00
MO Center= -2.3D+00, 3.0D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.989312 2 C dxz 288 0.699409 12 H pz
26 0.651965 1 C dxz 307 0.529523 14 H py
297 -0.503305 13 H py 49 -0.495912 2 C dxz
291 -0.473089 12 H pz 310 -0.468745 14 H py
300 0.453337 13 H py 249 -0.447337 10 C dxz
Vector 245 Occ=0.000000D+00 E= 3.818023D+00
MO Center= -4.6D-01, 4.6D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.878174 2 C s 68 -6.897942 3 C s
233 -4.051167 10 C s 195 -3.558096 8 N px
194 2.917943 8 N s 40 2.818629 2 C px
235 -2.646342 10 C py 70 2.590897 3 C py
98 -2.369223 4 N px 56 2.206211 2 C dyy
Vector 246 Occ=0.000000D+00 E= 3.819276D+00
MO Center= -6.5D-01, 3.1D-01, 5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.589853 2 C s 68 -2.067326 3 C s
55 -1.729052 2 C dxz 233 -1.121536 10 C s
195 -1.001861 8 N px 194 0.987730 8 N s
26 -0.963251 1 C dxz 86 -0.882546 3 C dyz
49 0.868086 2 C dxz 40 0.850410 2 C px
Vector 247 Occ=0.000000D+00 E= 3.846440D+00
MO Center= -8.5D-01, -5.5D-04, 6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 4.710288 10 C s 54 -3.779011 2 C dxy
194 -3.757479 8 N s 198 -3.772927 8 N s
234 3.403838 10 C px 40 -3.359279 2 C px
41 -3.314937 2 C py 64 3.164007 3 C s
39 -2.965083 2 C s 85 2.799030 3 C dyy
Vector 248 Occ=0.000000D+00 E= 3.905660D+00
MO Center= 2.6D-01, -2.5D-01, -2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.053306 8 N s 97 7.678147 4 N s
40 7.311654 2 C px 233 -7.141172 10 C s
235 -6.894294 10 C py 39 6.747015 2 C s
262 -5.681481 11 O s 137 5.595961 6 C px
10 5.450246 1 C s 68 -5.180470 3 C s
Vector 249 Occ=0.000000D+00 E= 3.945493D+00
MO Center= -1.8D+00, 9.3D-01, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.770100 15 H pz 321 -0.640538 15 H pz
136 -0.616263 6 C s 26 0.579462 1 C dxz
68 -0.555827 3 C s 306 -0.551382 14 H px
80 -0.539606 3 C dyz 9 -0.505818 1 C pz
165 0.501721 7 O s 296 0.497398 13 H px
Vector 250 Occ=0.000000D+00 E= 3.946763D+00
MO Center= -7.5D-01, 2.7D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.751781 6 C s 68 3.497924 3 C s
101 -2.543658 4 N s 234 2.443499 10 C px
165 -2.371542 7 O s 82 -2.341197 3 C dxx
56 2.317217 2 C dyy 153 -2.151843 6 C dyy
43 1.916422 2 C s 53 -1.858248 2 C dxx
Vector 251 Occ=0.000000D+00 E= 3.974055D+00
MO Center= -4.9D-01, 1.4D-01, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.115476 2 C s 233 -3.669351 10 C s
97 3.245129 4 N s 198 3.213246 8 N s
68 -3.172174 3 C s 136 -2.691404 6 C s
98 -2.342616 4 N px 194 2.314967 8 N s
83 -2.083092 3 C dxy 140 -1.963783 6 C s
Vector 252 Occ=0.000000D+00 E= 3.991661D+00
MO Center= 1.9D-02, 4.4D-01, 4.6D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 0.825154 8 N pz 193 -0.750096 8 N pz
96 0.663928 4 N pz 318 0.629646 15 H pz
189 0.582450 8 N pz 321 -0.583539 15 H pz
220 0.556794 9 H pz 100 -0.513838 4 N pz
92 -0.501090 4 N pz 86 0.466891 3 C dyz
Vector 253 Occ=0.000000D+00 E= 4.010827D+00
MO Center= -7.9D-01, 6.9D-01, 5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.009784 3 C dyz 57 0.911884 2 C dyz
55 0.803110 2 C dxz 28 -0.718552 1 C dyz
100 0.617064 4 N pz 193 0.569388 8 N pz
9 0.555385 1 C pz 80 -0.527399 3 C dyz
321 -0.517390 15 H pz 123 0.508048 5 H pz
Vector 254 Occ=0.000000D+00 E= 4.017983D+00
MO Center= -1.5D+00, 3.5D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.971639 2 C s 14 -2.378750 1 C s
233 -1.886750 10 C s 136 1.726438 6 C s
40 1.595559 2 C px 11 1.470011 1 C px
53 -1.303093 2 C dxx 7 1.278405 1 C px
119 -1.244240 5 H s 198 -1.211161 8 N s
Vector 255 Occ=0.000000D+00 E= 4.035237D+00
MO Center= -3.7D-01, 6.7D-01, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.273242 10 C s 39 3.219374 2 C s
83 3.074828 3 C dxy 53 2.979345 2 C dxx
248 -2.938118 10 C dxy 56 -2.832342 2 C dyy
6 -2.407240 1 C s 313 2.072467 15 H s
101 2.003478 4 N s 165 1.843074 7 O s
Vector 256 Occ=0.000000D+00 E= 4.074661D+00
MO Center= 7.0D-01, 4.4D-01, -4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.211622 4 N pz 197 1.112626 8 N pz
96 -0.810301 4 N pz 139 -0.743747 6 C pz
193 -0.737218 8 N pz 152 0.684602 6 C dxz
71 -0.667512 3 C pz 123 0.656627 5 H pz
220 0.629446 9 H pz 92 0.602209 4 N pz
Vector 257 Occ=0.000000D+00 E= 4.106021D+00
MO Center= -2.5D-01, -4.2D-02, 2.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.898327 2 C s 14 3.741483 1 C s
68 -3.111250 3 C s 195 2.996319 8 N px
39 2.657243 2 C s 83 2.149348 3 C dxy
237 2.037090 10 C s 138 1.974543 6 C py
313 1.919886 15 H s 142 1.804742 6 C py
Vector 258 Occ=0.000000D+00 E= 4.121875D+00
MO Center= -2.7D+00, 5.9D-01, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.005821 1 C pz 28 0.984518 1 C dyz
288 0.922972 12 H pz 291 -0.925404 12 H pz
9 -0.607876 1 C pz 22 -0.604115 1 C dyz
42 -0.572458 2 C pz 26 -0.531284 1 C dxz
20 0.525731 1 C dxz 100 -0.441804 4 N pz
Vector 259 Occ=0.000000D+00 E= 4.143622D+00
MO Center= -2.5D-01, 1.4D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 3.682625 15 H s 233 3.478619 10 C s
85 -2.922300 3 C dyy 64 -2.342274 3 C s
119 1.988839 5 H s 200 -1.877577 8 N py
196 -1.758210 8 N py 216 -1.759061 9 H s
103 -1.661667 4 N py 136 1.666903 6 C s
Vector 260 Occ=0.000000D+00 E= 4.185439D+00
MO Center= -2.2D+00, 1.4D-01, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.112011 2 C py 68 -3.572398 3 C s
70 2.723571 3 C py 39 2.651464 2 C s
54 1.780874 2 C dxy 262 -1.617284 11 O s
40 1.595135 2 C px 234 -1.591865 10 C px
12 -1.574363 1 C py 313 -1.519113 15 H s
Vector 261 Occ=0.000000D+00 E= 4.193490D+00
MO Center= -1.9D+00, 6.2D-01, 1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.198671 1 C s 43 -2.199618 2 C s
54 -1.993135 2 C dxy 82 -1.891833 3 C dxx
10 1.874491 1 C s 97 1.755264 4 N s
39 -1.734815 2 C s 56 1.587747 2 C dyy
140 -1.543076 6 C s 98 -1.486685 4 N px
Vector 262 Occ=0.000000D+00 E= 4.232318D+00
MO Center= -3.7D-02, 7.6D-02, 3.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.336700 2 C s 233 -6.231632 10 C s
194 5.866238 8 N s 68 -5.241334 3 C s
97 4.994390 4 N s 40 3.259589 2 C px
150 -2.812026 6 C dxx 70 2.755356 3 C py
136 -2.715751 6 C s 248 -2.394631 10 C dxy
Vector 263 Occ=0.000000D+00 E= 4.291062D+00
MO Center= -2.1D-01, 1.7D+00, 3.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.814745 2 C s 69 5.361738 3 C px
41 5.186715 2 C py 68 -4.564672 3 C s
97 -2.928203 4 N s 98 2.807530 4 N px
70 2.567229 3 C py 10 -2.396397 1 C s
102 2.073737 4 N px 233 2.019567 10 C s
Vector 264 Occ=0.000000D+00 E= 4.363587D+00
MO Center= -2.0D+00, -9.2D-02, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.715138 3 C s 14 4.500219 1 C s
233 -4.478481 10 C s 43 -3.580072 2 C s
54 2.895256 2 C dxy 97 -2.833257 4 N s
10 2.782508 1 C s 41 -2.474191 2 C py
237 2.266215 10 C s 98 1.943428 4 N px
Vector 265 Occ=0.000000D+00 E= 4.381899D+00
MO Center= 3.4D-01, 3.4D-01, -1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.789590 2 C s 14 -4.432141 1 C s
39 -3.954711 2 C s 35 3.084410 2 C s
68 2.915041 3 C s 136 -2.646870 6 C s
194 2.584640 8 N s 196 2.567148 8 N py
137 2.485322 6 C px 150 -2.332221 6 C dxx
Vector 266 Occ=0.000000D+00 E= 4.436805D+00
MO Center= -2.7D-01, 2.3D-01, 2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.408520 10 C dxy 53 4.187898 2 C dxx
83 3.836260 3 C dxy 56 -3.752329 2 C dyy
10 3.472763 1 C s 140 3.437021 6 C s
98 3.235728 4 N px 39 2.811655 2 C s
6 -2.760828 1 C s 14 -2.259614 1 C s
Vector 267 Occ=0.000000D+00 E= 4.646674D+00
MO Center= -7.5D-01, 3.8D-01, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.497761 3 C s 97 -4.793566 4 N s
40 -3.986713 2 C px 313 -3.433370 15 H s
10 -3.171897 1 C s 83 -3.123575 3 C dxy
262 3.103103 11 O s 39 -3.074414 2 C s
235 2.783123 10 C py 85 2.273652 3 C dyy
Vector 268 Occ=0.000000D+00 E= 4.778181D+00
MO Center= -1.8D+00, 5.5D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.695849 3 C s 53 -3.927065 2 C dxx
313 -3.803182 15 H s 10 -3.751576 1 C s
97 -3.412612 4 N s 85 3.167984 3 C dyy
83 -3.137365 3 C dxy 6 3.051283 1 C s
194 -2.744096 8 N s 40 -2.284973 2 C px
Vector 269 Occ=0.000000D+00 E= 4.934628D+00
MO Center= 9.6D-01, 3.7D-01, -5.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.279415 4 N dxz 204 1.190773 8 N dxz
113 -1.016558 4 N dxz 210 -0.930116 8 N dxz
109 -0.716621 4 N dyz 206 0.604735 8 N dyz
115 0.552521 4 N dyz 212 -0.474021 8 N dyz
84 -0.348479 3 C dxz 168 -0.323941 7 O pz
Vector 270 Occ=0.000000D+00 E= 4.961507D+00
MO Center= 1.1D+00, 1.7D-01, -6.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.878123 6 C s 97 -3.827204 4 N s
194 -2.665344 8 N s 43 -1.827408 2 C s
39 -1.672856 2 C s 132 -1.649976 6 C s
192 1.438109 8 N py 165 -1.288081 7 O s
95 -1.265875 4 N py 112 -1.194141 4 N dxy
Vector 271 Occ=0.000000D+00 E= 4.978126D+00
MO Center= 9.9D-01, -8.6D-01, -7.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.438182 8 N dyz 212 -1.183039 8 N dyz
164 -0.730031 7 O pz 261 -0.668660 11 O pz
168 0.626398 7 O pz 265 0.617452 11 O pz
160 0.602710 7 O pz 251 0.566113 10 C dyz
257 0.550987 11 O pz 152 -0.543690 6 C dxz
Vector 272 Occ=0.000000D+00 E= 4.996430D+00
MO Center= 1.0D+00, 9.8D-01, -5.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.587812 4 N dyz 115 -1.299061 4 N dyz
164 0.625954 7 O pz 107 0.604549 4 N dxz
168 -0.532607 7 O pz 86 0.528062 3 C dyz
160 -0.512927 7 O pz 206 0.504952 8 N dyz
113 -0.494743 4 N dxz 152 0.410512 6 C dxz
Vector 273 Occ=0.000000D+00 E= 5.060882D+00
MO Center= -7.4D-01, -5.2D-01, 3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.997302 8 N s 261 0.912996 11 O pz
107 0.835205 4 N dxz 113 -0.817934 4 N dxz
204 -0.802695 8 N dxz 210 0.754706 8 N dxz
257 -0.728056 11 O pz 9 0.693284 1 C pz
265 -0.640258 11 O pz 22 -0.606057 1 C dyz
Vector 274 Occ=0.000000D+00 E= 5.062260D+00
MO Center= -7.6D-01, 1.1D+00, 6.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.841191 8 N s 40 2.481403 2 C px
233 -2.103408 10 C s 66 2.016858 3 C py
198 1.682336 8 N s 37 1.538415 2 C py
137 1.396583 6 C px 234 -1.372522 10 C px
36 1.343448 2 C px 64 -1.331591 3 C s
Vector 275 Occ=0.000000D+00 E= 5.063414D+00
MO Center= -6.0D-01, -3.6D-01, 3.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.952923 1 C pz 164 0.884870 7 O pz
22 -0.818604 1 C dyz 160 -0.707884 7 O pz
261 -0.703497 11 O pz 20 -0.628544 1 C dxz
303 0.570102 14 H s 257 0.564231 11 O pz
168 -0.559454 7 O pz 293 -0.542987 13 H s
Vector 276 Occ=0.000000D+00 E= 5.080109D+00
MO Center= 1.9D+00, 4.2D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.367983 4 N s 138 -2.289723 6 C py
194 -1.760180 8 N s 40 1.311155 2 C px
43 1.214226 2 C s 64 -1.213032 3 C s
163 -1.216208 7 O py 99 -1.120693 4 N py
167 1.120910 7 O py 103 -1.061403 4 N py
Vector 277 Occ=0.000000D+00 E= 5.092430D+00
MO Center= 1.2D-01, -1.4D-01, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.208743 8 N dxz 210 -1.211813 8 N dxz
113 0.844150 4 N dxz 107 -0.829531 4 N dxz
154 -0.819800 6 C dyz 115 -0.720908 4 N dyz
109 0.715423 4 N dyz 9 0.679386 1 C pz
57 0.661014 2 C dyz 249 -0.650610 10 C dxz
Vector 278 Occ=0.000000D+00 E= 5.118796D+00
MO Center= 6.9D-01, -1.3D-01, -4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.092861 8 N dyz 206 1.033828 8 N dyz
152 -0.837542 6 C dxz 115 0.823765 4 N dyz
107 -0.814840 4 N dxz 113 0.813099 4 N dxz
109 -0.752980 4 N dyz 164 0.725698 7 O pz
55 -0.694704 2 C dxz 261 0.681767 11 O pz
Vector 279 Occ=0.000000D+00 E= 5.165144D+00
MO Center= -1.1D+00, -6.0D-01, 7.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.606965 8 N s 43 3.386052 2 C s
233 -2.812159 10 C s 14 -2.570313 1 C s
44 -2.070114 2 C px 54 2.012010 2 C dxy
237 -1.888979 10 C s 234 -1.749833 10 C px
39 -1.732731 2 C s 137 1.224057 6 C px
Vector 280 Occ=0.000000D+00 E= 5.219968D+00
MO Center= -1.6D+00, -1.1D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.955462 8 N s 56 2.104198 2 C dyy
54 -1.459831 2 C dxy 248 1.459315 10 C dxy
53 -1.449063 2 C dxx 82 -1.245960 3 C dxx
234 -1.237893 10 C px 209 1.217884 8 N dxy
8 -1.211468 1 C py 247 -1.155112 10 C dxx
Vector 281 Occ=0.000000D+00 E= 5.356652D+00
MO Center= 3.0D-01, 2.4D-01, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.149585 3 C s 97 -2.908871 4 N s
54 2.410595 2 C dxy 209 2.067500 8 N dxy
14 1.793893 1 C s 39 -1.622627 2 C s
112 1.612468 4 N dxy 230 -1.526478 10 C px
101 -1.482310 4 N s 140 -1.435247 6 C s
Vector 282 Occ=0.000000D+00 E= 5.389614D+00
MO Center= 7.0D-01, 6.3D-01, -3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.361301 1 C s 112 2.904713 4 N dxy
136 -2.396114 6 C s 68 -2.290601 3 C s
40 2.163832 2 C px 83 2.149503 3 C dxy
43 -1.992092 2 C s 140 -1.922286 6 C s
194 1.848014 8 N s 39 1.832993 2 C s
Vector 283 Occ=0.000000D+00 E= 5.451400D+00
MO Center= 6.3D-01, 4.8D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.012370 4 N s 233 -3.542861 10 C s
14 -3.420857 1 C s 43 2.944378 2 C s
40 2.157334 2 C px 65 1.806533 3 C px
85 -1.790697 3 C dyy 94 1.628064 4 N px
235 -1.616894 10 C py 140 1.535539 6 C s
Vector 284 Occ=0.000000D+00 E= 5.508295D+00
MO Center= 8.4D-01, 2.6D-01, -5.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.794374 3 C s 140 -2.105980 6 C s
111 1.996330 4 N dxx 82 -1.799673 3 C dxx
209 -1.750697 8 N dxy 64 -1.681788 3 C s
112 -1.509790 4 N dxy 119 -1.500656 5 H s
200 1.504798 8 N py 14 1.404138 1 C s
Vector 285 Occ=0.000000D+00 E= 5.549460D+00
MO Center= 9.9D-01, -9.8D-02, -6.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.401571 4 N s 194 3.407794 8 N s
233 3.155239 10 C s 153 -2.800544 6 C dyy
14 2.623695 1 C s 43 -2.484414 2 C s
64 -2.269319 3 C s 229 -2.206504 10 C s
132 -2.028079 6 C s 208 1.962111 8 N dxx
Vector 286 Occ=0.000000D+00 E= 5.608287D+00
MO Center= 6.1D-01, -1.4D-02, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.244534 4 N s 198 3.777215 8 N s
101 -3.032796 4 N s 215 2.366393 9 H s
118 -2.182948 5 H s 194 -2.134416 8 N s
234 -2.102928 10 C px 54 2.021658 2 C dxy
85 -1.951639 3 C dyy 41 1.853384 2 C py
Vector 287 Occ=0.000000D+00 E= 5.755988D+00
MO Center= 8.2D-01, 1.8D-02, -5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.553791 6 C dxy 41 3.138593 2 C py
68 -3.082239 3 C s 138 -2.877860 6 C py
101 2.560484 4 N s 234 -2.559211 10 C px
195 -2.316453 8 N px 209 -2.160345 8 N dxy
233 2.107466 10 C s 248 -2.079333 10 C dxy
Vector 288 Occ=0.000000D+00 E= 5.914418D+00
MO Center= 1.1D+00, 1.7D-01, -6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.745914 4 N s 151 1.716638 6 C dxy
83 1.524660 3 C dxy 209 1.491396 8 N dxy
216 1.482125 9 H s 119 -1.421985 5 H s
194 -1.356079 8 N s 248 1.345907 10 C dxy
138 -1.321668 6 C py 112 1.224576 4 N dxy
Vector 289 Occ=0.000000D+00 E= 6.039454D+00
MO Center= 9.1D-01, 3.0D-01, -5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.011466 3 C dxy 209 -2.948104 8 N dxy
112 2.762437 4 N dxy 248 -2.656618 10 C dxy
150 -1.971050 6 C dxx 53 1.893591 2 C dxx
313 1.817716 15 H s 153 1.791271 6 C dyy
56 -1.637204 2 C dyy 165 1.627436 7 O s
Vector 290 Occ=0.000000D+00 E= 6.374409D+00
MO Center= 1.4D-01, -1.2D+00, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.230028 8 N s 248 -2.848620 10 C dxy
39 2.765732 2 C s 40 2.558173 2 C px
150 -2.550788 6 C dxx 97 2.476488 4 N s
250 -2.446881 10 C dyy 231 2.042210 10 C py
260 1.906580 11 O py 68 -1.873046 3 C s
Vector 291 Occ=0.000000D+00 E= 6.440145D+00
MO Center= 1.5D+00, -3.0D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.826995 6 C px 150 2.554340 6 C dxx
97 -2.367699 4 N s 162 2.116733 7 O px
231 1.703246 10 C py 179 -1.593826 7 O dxx
132 1.491764 6 C s 43 1.391856 2 C s
166 1.239361 7 O px 260 1.196586 11 O py
Vector 292 Occ=0.000000D+00 E= 6.803241D+00
MO Center= 1.1D+00, -8.0D-01, -8.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.443651 7 O dyz 272 -1.209101 11 O dxz
183 -0.762340 7 O dyz 278 0.635446 11 O dxz
274 0.527488 11 O dyz 154 0.407040 6 C dyz
249 -0.329562 10 C dxz 280 -0.277764 11 O dyz
197 0.206325 8 N pz 57 0.198030 2 C dyz
Vector 293 Occ=0.000000D+00 E= 6.821553D+00
MO Center= 7.6D-01, -1.0D+00, -6.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 1.325517 7 O dyz 272 1.279233 11 O dxz
183 -0.719159 7 O dyz 278 -0.693050 11 O dxz
274 -0.651836 11 O dyz 154 0.461260 6 C dyz
249 0.441466 10 C dxz 57 -0.358421 2 C dyz
280 0.348904 11 O dyz 210 0.339780 8 N dxz
Vector 294 Occ=0.000000D+00 E= 6.883095D+00
MO Center= 1.4D+00, -6.0D-01, -9.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.691526 2 C s 68 -1.049134 3 C s
10 -0.989447 1 C s 150 -0.975679 6 C dxx
165 0.854524 7 O s 176 0.800804 7 O dyy
153 0.785748 6 C dyy 235 -0.745036 10 C py
178 -0.733775 7 O dzz 140 -0.712460 6 C s
Vector 295 Occ=0.000000D+00 E= 6.918862D+00
MO Center= 4.3D-01, -1.2D+00, -4.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 1.777654 10 C dxy 10 -1.363512 1 C s
43 1.310314 2 C s 209 1.293991 8 N dxy
14 -1.216799 1 C s 56 1.180298 2 C dyy
150 1.093105 6 C dxx 233 1.083972 10 C s
165 -0.988737 7 O s 153 -0.964153 6 C dyy
Vector 296 Occ=0.000000D+00 E= 7.031276D+00
MO Center= 1.6D+00, -4.9D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.638930 7 O dxz 181 -1.188718 7 O dxz
274 1.016535 11 O dyz 280 -0.736110 11 O dyz
152 -0.710163 6 C dxz 272 0.547470 11 O dxz
251 -0.450734 10 C dyz 168 0.411726 7 O pz
278 -0.392041 11 O dxz 265 -0.288779 11 O pz
Vector 297 Occ=0.000000D+00 E= 7.049992D+00
MO Center= 2.6D-01, -1.3D+00, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.512526 11 O dyz 175 -1.144323 7 O dxz
280 -1.115813 11 O dyz 181 0.848690 7 O dxz
251 -0.750320 10 C dyz 272 0.665311 11 O dxz
152 0.596513 6 C dxz 278 -0.494687 11 O dxz
55 0.460230 2 C dxz 265 -0.437975 11 O pz
Vector 298 Occ=0.000000D+00 E= 7.301461D+00
MO Center= 1.3D+00, -6.4D-01, -9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 2.115079 7 O s 151 2.019681 6 C dxy
262 1.739746 11 O s 194 1.604909 8 N s
250 -1.578578 10 C dyy 14 -1.413055 1 C s
174 -1.394419 7 O dxy 180 1.378567 7 O dxy
68 -1.184262 3 C s 271 -1.127809 11 O dxy
Vector 299 Occ=0.000000D+00 E= 7.311659D+00
MO Center= 1.7D+00, -4.0D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.890139 11 O s 165 2.570473 7 O s
151 -2.325854 6 C dxy 97 1.707630 4 N s
250 -1.627443 10 C dyy 174 1.391688 7 O dxy
180 -1.386960 7 O dxy 166 -1.316515 7 O px
153 -1.289978 6 C dyy 150 -1.282623 6 C dxx
Vector 300 Occ=0.000000D+00 E= 7.322323D+00
MO Center= -4.7D-01, -1.8D+00, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 2.884842 11 O s 247 -2.080516 10 C dxx
39 1.938606 2 C s 248 -1.668111 10 C dxy
264 1.596158 11 O py 10 -1.546768 1 C s
43 -1.193375 2 C s 97 1.145891 4 N s
235 1.139568 10 C py 165 1.103705 7 O s
Vector 301 Occ=0.000000D+00 E= 7.360065D+00
MO Center= 1.1D+00, -7.6D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.945745 7 O s 262 -5.742308 11 O s
39 4.782141 2 C s 235 -3.635209 10 C py
137 -2.795165 6 C px 166 -2.623448 7 O px
150 -2.496838 6 C dxx 250 2.247031 10 C dyy
68 -2.089379 3 C s 264 -2.084742 11 O py
Vector 302 Occ=0.000000D+00 E= 8.662296D+00
MO Center= -8.4D-01, 7.3D-01, 6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.036340 2 C s 68 4.963603 3 C s
14 4.704827 1 C s 43 -4.535500 2 C s
64 4.185187 3 C s 39 3.864132 2 C s
237 2.375497 10 C s 52 -2.264485 2 C dzz
47 -2.249851 2 C dxx 50 -2.240025 2 C dyy
Vector 303 Occ=0.000000D+00 E= 8.818616D+00
MO Center= 1.0D+00, 1.8D-02, -6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.566017 6 C s 132 4.722062 6 C s
233 -3.210691 10 C s 229 -2.962332 10 C s
150 -2.764024 6 C dxx 144 -2.644630 6 C dxx
149 -2.618859 6 C dzz 147 -2.589557 6 C dyy
68 2.519539 3 C s 155 -2.448378 6 C dzz
Vector 304 Occ=0.000000D+00 E= 8.834921D+00
MO Center= -2.2D+00, 8.3D-02, 1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.866219 1 C s 6 5.896158 1 C s
43 -4.137377 2 C s 14 4.104353 1 C s
136 -2.959239 6 C s 21 -2.912421 1 C dyy
23 -2.920499 1 C dzz 18 -2.873644 1 C dxx
233 -2.573107 10 C s 27 -2.465516 1 C dyy
Vector 305 Occ=0.000000D+00 E= 8.848142D+00
MO Center= -2.7D-01, -1.6D-01, 1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 6.191834 10 C s 136 5.230658 6 C s
43 -4.382734 2 C s 14 3.980936 1 C s
229 3.965407 10 C s 132 2.709653 6 C s
6 2.566806 1 C s 198 -2.506760 8 N s
10 2.484687 1 C s 68 -2.254680 3 C s
Vector 306 Occ=0.000000D+00 E= 8.976937D+00
MO Center= -9.5D-01, 4.7D-01, 6.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.813118 2 C s 68 -6.659520 3 C s
233 -5.449616 10 C s 35 3.848930 2 C s
64 -3.263747 3 C s 10 -3.225610 1 C s
43 -2.649533 2 C s 52 -2.170530 2 C dzz
50 -2.140874 2 C dyy 47 -2.130035 2 C dxx
Vector 307 Occ=0.000000D+00 E= 1.287629D+01
MO Center= 8.8D-01, 1.1D+00, -4.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.386961 4 N s 93 5.680948 4 N s
194 3.842740 8 N s 110 -3.087424 4 N dzz
111 -3.060269 4 N dxx 105 -3.019573 4 N dxx
108 -3.030826 4 N dyy 114 -3.008810 4 N dyy
116 -2.799156 4 N dzz 233 -2.499518 10 C s
Vector 308 Occ=0.000000D+00 E= 1.289479D+01
MO Center= 9.0D-01, -6.1D-01, -6.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.402492 8 N s 190 5.738657 8 N s
207 -3.088159 8 N dzz 202 -3.032885 8 N dxx
205 -3.017253 8 N dyy 211 -3.028594 8 N dyy
208 -3.008005 8 N dxx 213 -2.793094 8 N dzz
93 -2.367554 4 N s 101 2.017835 4 N s
Vector 309 Occ=0.000000D+00 E= 1.782771D+01
MO Center= 2.7D+00, 1.6D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.629268 7 O s 161 7.293778 7 O s
173 -3.232442 7 O dxx 176 -3.217586 7 O dyy
178 -3.229866 7 O dzz 182 -2.818389 7 O dyy
184 -2.783717 7 O dzz 179 -2.679263 7 O dxx
43 2.589387 2 C s 137 -2.270862 6 C px
Vector 310 Occ=0.000000D+00 E= 1.787645D+01
MO Center= -8.0D-01, -2.0D+00, 3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.213448 11 O s 258 7.181503 11 O s
273 -3.239550 11 O dyy 270 -3.223077 11 O dxx
275 -3.227113 11 O dzz 235 2.904659 10 C py
276 -2.869379 11 O dxx 281 -2.869421 11 O dzz
279 -2.756305 11 O dyy 39 -2.645700 2 C s
Vector 311 Occ=0.000000D+00 E= 3.547765D+01
MO Center= -9.1D-01, 5.4D-01, 6.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.860520 2 C s 14 6.769553 1 C s
68 5.339556 3 C s 39 4.966653 2 C s
35 4.697357 2 C s 136 3.918816 6 C s
64 3.520288 3 C s 237 3.495463 10 C s
233 3.474781 10 C s 31 -3.371507 2 C s
Vector 312 Occ=0.000000D+00 E= 3.564446D+01
MO Center= -2.2D+00, 2.4D-01, 1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.705715 1 C s 6 5.402620 1 C s
39 -4.918851 2 C s 2 -4.226828 1 C s
136 -4.089540 6 C s 14 3.025308 1 C s
27 -2.824322 1 C dyy 29 -2.633137 1 C dzz
21 -2.594873 1 C dyy 23 -2.607287 1 C dzz
Vector 313 Occ=0.000000D+00 E= 3.598782D+01
MO Center= -5.2D-01, -1.7D-01, 3.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 7.136150 10 C s 229 4.377109 10 C s
68 -4.294841 3 C s 225 -3.701604 10 C s
64 -3.285741 3 C s 247 -2.938981 10 C dxx
14 2.820823 1 C s 250 -2.702927 10 C dyy
60 2.673301 3 C s 252 -2.559211 10 C dzz
Vector 314 Occ=0.000000D+00 E= 3.599829D+01
MO Center= 7.4D-01, 2.8D-01, -4.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.014598 6 C s 43 -4.792919 2 C s
132 4.180115 6 C s 128 -3.842383 6 C s
150 -3.123337 6 C dxx 153 -2.993944 6 C dyy
155 -2.870451 6 C dzz 14 2.802784 1 C s
6 2.534367 1 C s 149 -2.445997 6 C dzz
Vector 315 Occ=0.000000D+00 E= 3.639007D+01
MO Center= -3.6D-01, 2.8D-01, 2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.673305 2 C s 233 -6.517891 10 C s
68 -5.732079 3 C s 136 -4.865273 6 C s
35 3.725445 2 C s 31 -2.882065 2 C s
43 -2.818941 2 C s 64 -2.672656 3 C s
132 -2.489387 6 C s 14 2.335644 1 C s
Vector 316 Occ=0.000000D+00 E= 5.152213D+01
MO Center= 8.9D-01, 5.0D-01, -5.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.118346 4 N s 194 7.075549 8 N s
89 -3.511818 4 N s 93 3.242647 4 N s
136 -3.203365 6 C s 68 -3.144094 3 C s
111 -2.961576 4 N dxx 114 -2.896499 4 N dyy
186 -2.869434 8 N s 233 -2.841352 10 C s
Vector 317 Occ=0.000000D+00 E= 5.198378D+01
MO Center= 8.9D-01, 4.0D-02, -5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.108130 8 N s 97 -5.307578 4 N s
186 -3.543447 8 N s 190 3.548645 8 N s
93 -3.203708 4 N s 89 2.897238 4 N s
101 2.838671 4 N s 208 -2.818515 8 N dxx
211 -2.772089 8 N dyy 198 -2.749952 8 N s
Vector 318 Occ=0.000000D+00 E= 6.757200D+01
MO Center= 2.7D+00, 1.7D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.791891 7 O s 161 5.005802 7 O s
157 -4.263329 7 O s 43 2.918341 2 C s
156 2.650812 7 O s 182 -2.602920 7 O dyy
184 -2.570933 7 O dzz 137 -2.525249 6 C px
179 -2.504541 7 O dxx 194 -2.383142 8 N s
Vector 319 Occ=0.000000D+00 E= 6.779658D+01
MO Center= -8.2D-01, -2.0D+00, 3.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 8.477869 11 O s 258 4.916208 11 O s
254 -4.280914 11 O s 235 3.247923 10 C py
39 -3.056646 2 C s 276 -2.680712 11 O dxx
281 -2.675037 11 O dzz 253 2.654810 11 O s
279 -2.594593 11 O dyy 40 -2.348894 2 C px
center of mass
--------------
x = 0.12117307 y = -0.05591415 z = -0.00744744
moments of inertia (a.u.)
------------------
600.717655034784 -150.579668760204 80.566797258636
-150.579668760204 1252.903199032543 3.333714161545
80.566797258636 3.333714161545 1831.969158095516
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 -0.939992 -0.805147 -0.805147 0.670301
1 0 1 0 2.425811 1.317991 1.317991 -0.210172
1 0 0 1 0.092552 0.030963 0.030963 0.030627
2 2 0 0 -48.124178 -364.892091 -364.892091 681.660004
2 1 1 0 -6.011720 -37.274832 -37.274832 68.537943
2 1 0 1 0.533637 22.356124 22.356124 -44.178612
2 0 2 0 -36.158181 -179.535515 -179.535515 322.912850
2 0 1 1 0.441906 0.682033 0.682033 -0.922161
2 0 0 2 -39.117485 -23.752115 -23.752115 8.386744
Task times cpu: 822.8s wall: 822.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C5H6N2O2-66266.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 33 is plotted
max element 0.24005879032547639
Task times cpu: 1.6s wall: 1.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C5H6N2O2-66266.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 34 is plotted
max element 0.23518369261368224
Task times cpu: 1.6s wall: 1.6s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.64e+04 1.65e+04 1.59e+08 6.26e+05 6.82e+06 0 0 9.05e+05
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 7.80e+11 6.81e+09 3.14e+10 0.00e+00 0.00e+00 7.24e+06
bytes remote: 6.45e+08 2.39e+08 7.33e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 29675808 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 106984 39577016
maximum total K-bytes 107 39578
maximum total M-bytes 1 40
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 59697.8s wall: 59821.7s
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.