Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 90157 ########################
#
# NWChemJobId: 5bd5ef7849db9868cd6b3d53
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Oct 28 10:18:40 2018
# - adding tag osmiles:OCN:osmiles to input deck.
#
# - pubchem_synonyms = ['Aminomethanol', 'Methanolamine', 'UNII-T8C993J0UB', '3088-27-5', 'T8C993J0UB', 'carbinolamine', 'Methanol, amino-', 'AC1O4WJC', 'CTK1C0135', 'DTXSID50184884', 'AKOS006340976']
#
# - queue_number = 90157
# - mformula = C1H5N1O1
# - name = OCN
# - smiles = OCN
# - csmiles = NCO
# - InChI = InChI=1S/CH5NO/c2-1-3/h3H,1-2H2
# - InChIKey = XMYQHJDBLRZMLW-UHFFFAOYSA-N
# - pubchem_cid = 6420096
# - pubchem_smiles = C(N)O
# - pubchem_iupac = aminomethanol
# - pubchem_synonym0 = Aminomethanol
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H
#
#
#
#
# /
# /
# _/
# /
# /
#
#
#
#
# H _________ N H
#
#
#
#
# \ /
# \ /
# \ /
# \ |
# \ /
# \ /
# \
# \
# \
# _________________ O
# _/|
# __/ |
# _/ |
# __/ |
# _/ |
# __/ |
# |
# H |
# |
# |
# |
#
#
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:OCN:osmiles
echo
start dft-b3lyp-C1H5N1O1-90157
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 3.17337 0.96775 0.37019
H 3.66098 0.01551 0.59633
N 4.03234 1.76950 -0.56221
O 1.85769 0.68577 -0.29272
H 3.01519 1.52585 1.29517
H 3.57906 2.63609 -0.77095
H 4.17545 1.25597 -1.40826
H 2.01309 0.17477 -1.13814
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; default; 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 1.172000 2.126000 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-C1H5N1O1-90157.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
13
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C1H5N1O1-90157.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
14
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 90157 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
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 = we29676
program = /home/bylaska/bin/nwchem
date = Sun Oct 28 11:19:03 2018
compiled = Sun_Jan_21_10:57:39_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-C1H5N1O1-90157.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1H5N1O1-90157.db
status = startup
nproc = 6
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/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.15137423 -0.15868654 0.58103385
2 H 1.0000 0.63898423 -1.11092654 0.80717385
3 N 7.0000 1.01034423 0.64306346 -0.35136615
4 O 8.0000 -1.16430577 -0.44066654 -0.08187615
5 H 1.0000 -0.00680577 0.39941346 1.50601385
6 H 1.0000 0.55706423 1.50965346 -0.56010615
7 H 1.0000 1.15345423 0.12953346 -1.19741615
8 H 1.0000 -1.00890577 -0.95166654 -0.92729615
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 80.2248905561
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 1.09346
2 Stretch 1 3 1.50000
3 Stretch 1 4 1.49999
4 Stretch 1 5 1.09183
5 Stretch 3 6 1.00001
6 Stretch 3 7 1.00000
7 Stretch 4 8 1.00000
8 Bend 1 3 6 109.47366
9 Bend 1 3 7 109.47376
10 Bend 1 4 8 109.47421
11 Bend 2 1 3 109.79525
12 Bend 2 1 4 108.59202
13 Bend 2 1 5 109.54467
14 Bend 3 1 4 109.15048
15 Bend 3 1 5 109.65512
16 Bend 4 1 5 110.08567
17 Bend 6 3 7 109.46817
18 Torsion 2 1 3 6 179.59491
19 Torsion 2 1 3 7 59.59560
20 Torsion 2 1 4 8 -60.07739
21 Torsion 3 1 4 8 59.59587
22 Torsion 4 1 3 6 60.66807
23 Torsion 4 1 3 7 -59.33125
24 Torsion 5 1 3 6 -60.00036
25 Torsion 5 1 3 7 -179.99967
26 Torsion 5 1 4 8 -179.99949
XYZ format geometry
-------------------
8
geometry
C 0.15137423 -0.15868654 0.58103385
H 0.63898423 -1.11092654 0.80717385
N 1.01034423 0.64306346 -0.35136615
O -1.16430577 -0.44066654 -0.08187615
H -0.00680577 0.39941346 1.50601385
H 0.55706423 1.50965346 -0.56010615
H 1.15345423 0.12953346 -1.19741615
H -1.00890577 -0.95166654 -0.92729615
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.06635 | 1.09346
3 N | 1 C | 2.83459 | 1.50000
4 O | 1 C | 2.83457 | 1.49999
5 H | 1 C | 2.06325 | 1.09183
6 H | 3 N | 1.88974 | 1.00001
7 H | 3 N | 1.88972 | 1.00000
8 H | 4 O | 1.88973 | 1.00000
------------------------------------------------------------------------------
number of included internuclear distances: 7
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 H | 1 C | 3 N | 109.80
2 H | 1 C | 4 O | 108.59
2 H | 1 C | 5 H | 109.54
3 N | 1 C | 4 O | 109.15
3 N | 1 C | 5 H | 109.66
4 O | 1 C | 5 H | 110.09
1 C | 3 N | 6 H | 109.47
1 C | 3 N | 7 H | 109.47
6 H | 3 N | 7 H | 109.47
1 C | 4 O | 8 H | 109.47
------------------------------------------------------------------------------
number of included internuclear angles: 10
==============================================================================
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
----------------------------
no constraints, skipping 0.0000000000000000
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
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.15137423 -0.15868654 0.58103385
2 H 1.0000 0.63898423 -1.11092654 0.80717385
3 N 7.0000 1.01034423 0.64306346 -0.35136615
4 O 8.0000 -1.16430577 -0.44066654 -0.08187615
5 H 1.0000 -0.00680577 0.39941346 1.50601385
6 H 1.0000 0.55706423 1.50965346 -0.56010615
7 H 1.0000 1.15345423 0.12953346 -1.19741615
8 H 1.0000 -1.00890577 -0.95166654 -0.92729615
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 80.2248905561
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
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 : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 12.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -169.25396243
Non-variational initial energy
------------------------------
Total energy = -170.510942
1-e energy = -388.303637
2-e energy = 137.567804
HOMO = -0.347143
LUMO = 0.020007
Time after variat. SCF: 0.7
Time prior to 1st pass: 0.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255214
Stack Space remaining (MW): 62.26 62258252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -171.0635193872 -2.51D+02 7.43D-03 1.00D+00 2.4
d= 0,ls=0.0,diis 2 -171.0356221627 2.79D-02 4.70D-03 1.16D+00 4.0
d= 0,ls=0.0,diis 3 -171.1315383829 -9.59D-02 1.16D-03 1.40D-01 5.7
d= 0,ls=0.0,diis 4 -171.1418225030 -1.03D-02 3.87D-04 1.18D-02 7.4
d= 0,ls=0.0,diis 5 -171.1428676099 -1.05D-03 1.28D-04 1.03D-03 9.2
Resetting Diis
d= 0,ls=0.0,diis 6 -171.1429673129 -9.97D-05 2.24D-05 2.35D-05 11.5
d= 0,ls=0.0,diis 7 -171.1429696421 -2.33D-06 1.51D-05 3.03D-06 13.5
d= 0,ls=0.0,diis 8 -171.1429694568 1.85D-07 7.96D-06 4.58D-06 15.7
Total DFT energy = -171.142969456775
One electron energy = -391.382874619410
Coulomb energy = 162.774836737805
Exchange-Corr. energy = -22.759822131266
Nuclear repulsion energy = 80.224890556096
Numeric. integr. density = 26.000006671243
Total iterative time = 15.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913345D+01
MO Center= -1.2D+00, -4.4D-01, -8.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.552689 4 O s 70 0.463533 4 O s
78 0.029481 4 O s
Vector 2 Occ=2.000000D+00 E=-1.431125D+01
MO Center= 1.0D+00, 6.4D-01, -3.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.559147 3 N s 41 0.457637 3 N s
49 0.038672 3 N s
Vector 3 Occ=2.000000D+00 E=-1.026076D+01
MO Center= 1.5D-01, -1.6D-01, 5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565361 1 C s 2 0.453378 1 C s
10 0.070079 1 C s 6 0.027171 1 C s
Vector 4 Occ=2.000000D+00 E=-1.005140D+00
MO Center= -8.4D-01, -4.2D-01, -1.1D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.503920 4 O s 78 0.321376 4 O s
70 -0.168531 4 O s 6 0.160880 1 C s
69 -0.109383 4 O s 45 0.098426 3 N s
128 0.085061 8 H s 75 0.064445 4 O px
2 -0.062352 1 C s 129 0.061300 8 H s
Vector 5 Occ=2.000000D+00 E=-8.768367D-01
MO Center= 6.5D-01, 4.6D-01, -3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.462591 3 N s 49 0.216198 3 N s
74 -0.180086 4 O s 41 -0.159017 3 N s
6 0.150986 1 C s 78 -0.115091 4 O s
40 -0.104358 3 N s 118 0.086860 7 H s
108 0.086083 6 H s 119 0.080122 7 H s
Vector 6 Occ=2.000000D+00 E=-6.680294D-01
MO Center= 1.5D-01, -8.7D-02, 3.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.409928 1 C s 10 0.154062 1 C s
45 -0.149447 3 N s 2 -0.140208 1 C s
74 -0.113435 4 O s 99 0.111105 5 H s
31 0.104589 2 H s 48 0.103331 3 N pz
77 0.102989 4 O pz 98 0.095257 5 H s
Vector 7 Occ=2.000000D+00 E=-5.267799D-01
MO Center= 3.7D-01, 1.8D-01, -8.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.206452 3 N py 109 0.156013 6 H s
43 0.146175 3 N py 8 0.126505 1 C py
119 -0.122716 7 H s 7 -0.120676 1 C px
108 0.115923 6 H s 51 0.109718 3 N py
31 -0.107718 2 H s 77 0.105785 4 O pz
Vector 8 Occ=2.000000D+00 E=-4.904098D-01
MO Center= -1.5D-01, -9.1D-02, -1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.226092 4 O pz 48 -0.175075 3 N pz
129 -0.159350 8 H s 7 -0.158086 1 C px
73 0.154759 4 O pz 81 0.154484 4 O pz
119 0.151402 7 H s 44 -0.121857 3 N pz
128 -0.116029 8 H s 76 0.108027 4 O py
Vector 9 Occ=2.000000D+00 E=-4.444005D-01
MO Center= 3.1D-01, 6.0D-02, 2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.225190 1 C pz 5 0.156681 1 C pz
47 0.156258 3 N py 48 -0.150444 3 N pz
8 -0.137774 1 C py 31 0.119555 2 H s
13 0.118072 1 C pz 76 -0.115813 4 O py
51 0.111208 3 N py 52 -0.108663 3 N pz
Vector 10 Occ=2.000000D+00 E=-4.214449D-01
MO Center= 2.4D-02, 3.8D-02, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.187181 4 O px 8 0.178414 1 C py
99 0.167182 5 H s 79 -0.152680 4 O px
47 -0.148113 3 N py 109 -0.142331 6 H s
9 0.132771 1 C pz 4 0.129085 1 C py
71 -0.128533 4 O px 98 0.115399 5 H s
Vector 11 Occ=2.000000D+00 E=-3.650594D-01
MO Center= -4.8D-01, -1.9D-01, 1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.226947 4 O px 78 -0.215018 4 O s
79 0.192076 4 O px 77 -0.171804 4 O pz
74 -0.163170 4 O s 71 0.157944 4 O px
99 0.140053 5 H s 129 0.139430 8 H s
48 -0.138692 3 N pz 7 -0.133683 1 C px
Vector 12 Occ=2.000000D+00 E=-3.022947D-01
MO Center= -6.0D-01, -2.7D-01, -4.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.318665 4 O py 80 0.293725 4 O py
72 0.220829 4 O py 77 -0.158162 4 O pz
81 -0.150057 4 O pz 31 0.129309 2 H s
45 -0.120197 3 N s 73 -0.108757 4 O pz
32 0.106413 2 H s 75 -0.103920 4 O px
Vector 13 Occ=2.000000D+00 E=-2.579599D-01
MO Center= 5.0D-01, 3.4D-01, -2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.311406 3 N px 50 0.290418 3 N px
42 0.212976 3 N px 49 0.175138 3 N s
76 0.169957 4 O py 80 0.163847 4 O py
75 0.156471 4 O px 79 0.146391 4 O px
72 0.117485 4 O py 45 0.110785 3 N s
Vector 14 Occ=0.000000D+00 E=-2.064756D-02
MO Center= 8.1D-02, -6.9D-01, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.642235 1 C s 121 -0.810800 7 H s
33 -0.798180 2 H s 131 -0.758257 8 H s
101 -0.526202 5 H s 10 0.491335 1 C s
130 -0.438089 8 H s 56 -0.430848 3 N pz
120 -0.395320 7 H s 111 -0.362291 6 H s
Vector 15 Occ=0.000000D+00 E= 1.056971D-02
MO Center= 2.0D-02, 7.6D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.522282 1 C s 101 -2.016305 5 H s
111 -1.153619 6 H s 131 1.028350 8 H s
82 -0.830005 4 O s 16 0.390662 1 C py
17 0.390735 1 C pz 33 -0.384393 2 H s
100 -0.349620 5 H s 130 0.346643 8 H s
Vector 16 Occ=0.000000D+00 E= 1.293279D-02
MO Center= 6.1D-01, -3.8D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.130007 1 C s 33 -2.372011 2 H s
53 -1.457370 3 N s 101 -1.350761 5 H s
111 0.991253 6 H s 121 0.828489 7 H s
10 0.442908 1 C s 17 0.365340 1 C pz
15 0.298644 1 C px 16 -0.294719 1 C py
Vector 17 Occ=0.000000D+00 E= 2.541173D-02
MO Center= 4.9D-01, -2.2D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.919970 2 H s 121 1.859617 7 H s
101 -1.677047 5 H s 111 -1.300833 6 H s
131 -0.962187 8 H s 16 0.846196 1 C py
53 -0.833999 3 N s 82 0.514907 4 O s
55 0.347024 3 N py 120 0.298369 7 H s
Vector 18 Occ=0.000000D+00 E= 5.437609D-02
MO Center= 3.8D-01, 2.3D-01, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 4.099868 2 H s 101 -4.078171 5 H s
111 2.555758 6 H s 121 -2.046955 7 H s
16 1.475201 1 C py 14 -1.462428 1 C s
17 1.174460 1 C pz 15 -0.887012 1 C px
55 -0.853485 3 N py 53 0.611450 3 N s
Vector 19 Occ=0.000000D+00 E= 6.661402D-02
MO Center= 1.6D-02, -3.8D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.479327 1 C s 53 -5.318003 3 N s
17 -3.793137 1 C pz 82 -2.109515 4 O s
131 -1.903691 8 H s 121 -1.469027 7 H s
10 1.174250 1 C s 111 -1.045127 6 H s
54 0.994310 3 N px 55 0.745411 3 N py
Vector 20 Occ=0.000000D+00 E= 7.362881D-02
MO Center= 5.0D-02, -4.6D-01, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.689951 1 C px 131 2.282560 8 H s
121 -1.900366 7 H s 53 -1.455207 3 N s
14 1.208116 1 C s 82 1.184963 4 O s
16 0.981729 1 C py 56 -0.716859 3 N pz
33 -0.646194 2 H s 10 -0.525082 1 C s
Vector 21 Occ=0.000000D+00 E= 1.058927D-01
MO Center= 1.9D-01, -5.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.509304 1 C s 33 -5.493288 2 H s
16 -4.157831 1 C py 53 2.153197 3 N s
82 -1.972925 4 O s 15 1.515598 1 C px
54 -1.439463 3 N px 110 -1.373902 6 H s
101 1.359693 5 H s 130 1.358515 8 H s
Vector 22 Occ=0.000000D+00 E= 1.116412D-01
MO Center= 3.7D-01, 1.2D+00, 2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.542972 1 C s 101 -5.122119 5 H s
16 3.047993 1 C py 17 2.071973 1 C pz
33 1.676678 2 H s 53 1.592765 3 N s
82 -1.380826 4 O s 55 -1.211872 3 N py
10 -1.110033 1 C s 56 -1.108813 3 N pz
Vector 23 Occ=0.000000D+00 E= 1.232778D-01
MO Center= 7.1D-01, -1.6D-01, 9.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.896963 1 C s 101 -5.387635 5 H s
53 -4.445998 3 N s 33 -2.448588 2 H s
10 2.162368 1 C s 17 1.719546 1 C pz
54 1.696713 3 N px 16 1.450150 1 C py
100 -1.433795 5 H s 56 -1.096446 3 N pz
Vector 24 Occ=0.000000D+00 E= 1.402902D-01
MO Center= 8.2D-01, 8.4D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.294288 3 N s 10 2.462758 1 C s
111 -2.243648 6 H s 121 -2.097315 7 H s
49 -2.062071 3 N s 56 -1.942790 3 N pz
33 1.354696 2 H s 110 -1.213406 6 H s
55 1.094019 3 N py 101 1.043613 5 H s
Vector 25 Occ=0.000000D+00 E= 1.432302D-01
MO Center= -1.0D-01, -7.8D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.396581 1 C s 53 -3.138447 3 N s
33 -2.912854 2 H s 130 -2.063989 8 H s
120 1.843474 7 H s 16 -1.575089 1 C py
56 1.478392 3 N pz 55 1.231232 3 N py
49 -1.204939 3 N s 10 -1.182013 1 C s
Vector 26 Occ=0.000000D+00 E= 1.586385D-01
MO Center= 5.6D-01, 7.1D-02, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.690916 2 H s 101 -2.993879 5 H s
121 2.030355 7 H s 111 -1.880015 6 H s
16 1.802164 1 C py 55 1.801634 3 N py
14 -1.773711 1 C s 10 -1.156237 1 C s
130 1.130063 8 H s 54 -1.056068 3 N px
Vector 27 Occ=0.000000D+00 E= 1.768189D-01
MO Center= 7.0D-01, 2.9D-01, 6.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.695989 6 H s 120 -2.466311 7 H s
100 1.826161 5 H s 55 -1.803370 3 N py
32 -1.762744 2 H s 16 -1.416847 1 C py
54 1.078948 3 N px 130 1.062203 8 H s
101 0.908842 5 H s 111 0.866951 6 H s
Vector 28 Occ=0.000000D+00 E= 1.823786D-01
MO Center= 3.7D-01, -5.3D-02, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.124808 5 H s 32 2.105160 2 H s
56 -2.051940 3 N pz 120 -1.989395 7 H s
10 -1.815573 1 C s 15 1.509323 1 C px
101 1.423750 5 H s 14 -1.213744 1 C s
13 -1.057177 1 C pz 33 -1.046906 2 H s
Vector 29 Occ=0.000000D+00 E= 1.966525D-01
MO Center= 3.3D-02, 3.7D-01, 7.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.311068 2 H s 16 2.562461 1 C py
101 -2.330461 5 H s 130 2.095655 8 H s
32 1.650027 2 H s 110 -1.642526 6 H s
15 -1.407909 1 C px 82 -1.069913 4 O s
54 1.025484 3 N px 56 -1.012111 3 N pz
Vector 30 Occ=0.000000D+00 E= 2.005688D-01
MO Center= 4.6D-01, 3.7D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.157718 6 H s 14 -2.400292 1 C s
121 -2.376815 7 H s 101 -2.131412 5 H s
100 2.042795 5 H s 33 1.871120 2 H s
55 -1.474765 3 N py 120 1.423213 7 H s
32 -1.360297 2 H s 51 0.955578 3 N py
Vector 31 Occ=0.000000D+00 E= 2.171313D-01
MO Center= 4.6D-02, -4.4D-02, -5.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.037411 1 C s 17 -3.791881 1 C pz
130 -3.181335 8 H s 49 2.952666 3 N s
110 -2.691556 6 H s 32 -2.527136 2 H s
55 2.255468 3 N py 53 -2.163070 3 N s
33 -1.944881 2 H s 56 -1.942616 3 N pz
Vector 32 Occ=0.000000D+00 E= 2.241865D-01
MO Center= -6.9D-01, -5.5D-01, -5.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.498911 1 C s 10 3.460921 1 C s
131 -2.463093 8 H s 83 -2.261852 4 O px
33 -1.985481 2 H s 16 -1.873652 1 C py
82 -1.824914 4 O s 54 -1.766470 3 N px
121 1.733474 7 H s 110 -1.581379 6 H s
Vector 33 Occ=0.000000D+00 E= 2.534787D-01
MO Center= 2.3D-01, 6.9D-02, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.371578 1 C s 53 -14.078599 3 N s
10 5.410719 1 C s 15 3.043886 1 C px
82 -2.795470 4 O s 56 -2.286390 3 N pz
33 -2.055473 2 H s 101 -2.034173 5 H s
120 2.009293 7 H s 55 1.945431 3 N py
Vector 34 Occ=0.000000D+00 E= 2.589289D-01
MO Center= -8.4D-01, -5.0D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.861435 4 O s 16 4.438836 1 C py
53 4.333127 3 N s 33 3.919620 2 H s
10 -3.865545 1 C s 14 -3.294769 1 C s
130 -2.944937 8 H s 120 -2.850047 7 H s
84 -2.805339 4 O py 101 -2.612095 5 H s
Vector 35 Occ=0.000000D+00 E= 2.637511D-01
MO Center= -3.5D-01, -3.9D-03, -1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 10.314453 3 N s 110 -3.760760 6 H s
120 -2.874644 7 H s 54 -2.781686 3 N px
14 -2.430111 1 C s 85 2.376502 4 O pz
10 -2.107933 1 C s 16 -1.748822 1 C py
130 1.660636 8 H s 33 -1.524082 2 H s
Vector 36 Occ=0.000000D+00 E= 2.786001D-01
MO Center= -3.0D-01, -7.7D-02, 4.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.446646 1 C s 53 -13.129718 3 N s
101 -3.355866 5 H s 110 3.322867 6 H s
130 -3.000306 8 H s 54 2.853395 3 N px
10 2.780020 1 C s 85 -2.587788 4 O pz
120 2.582947 7 H s 82 2.403679 4 O s
Vector 37 Occ=0.000000D+00 E= 3.302284D-01
MO Center= -6.2D-01, 1.6D-01, 1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -11.205016 4 O s 14 10.240337 1 C s
53 5.244549 3 N s 10 2.893597 1 C s
120 -2.818561 7 H s 78 2.695987 4 O s
83 -2.589107 4 O px 110 -2.522096 6 H s
130 2.251260 8 H s 101 -1.995591 5 H s
Vector 38 Occ=0.000000D+00 E= 4.320147D-01
MO Center= 1.7D-01, -8.0D-02, 2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.749234 1 C py 10 3.243787 1 C s
100 -3.198463 5 H s 101 -3.091873 5 H s
14 2.345419 1 C s 33 2.168931 2 H s
32 2.109459 2 H s 17 1.881190 1 C pz
110 -1.216834 6 H s 111 -1.177829 6 H s
Vector 39 Occ=0.000000D+00 E= 4.577759D-01
MO Center= 3.3D-01, -2.8D-02, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.226610 1 C s 10 12.753017 1 C s
49 -4.950014 3 N s 82 -4.055916 4 O s
6 -3.476646 1 C s 13 -3.402537 1 C pz
53 -3.108577 3 N s 32 -3.079447 2 H s
33 -2.830601 2 H s 56 -2.630936 3 N pz
Vector 40 Occ=0.000000D+00 E= 4.942991D-01
MO Center= -1.9D-01, -4.7D-01, -5.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.733930 8 H s 10 2.439240 1 C s
82 -2.288683 4 O s 110 2.253096 6 H s
120 -2.185453 7 H s 55 -1.565579 3 N py
100 -1.382879 5 H s 129 -1.361063 8 H s
85 1.345128 4 O pz 49 1.230205 3 N s
Vector 41 Occ=0.000000D+00 E= 5.125155D-01
MO Center= 2.3D-01, 9.7D-02, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.854094 1 C py 100 -2.366008 5 H s
110 -2.293365 6 H s 120 2.194095 7 H s
130 2.194831 8 H s 32 1.740811 2 H s
55 1.681908 3 N py 109 1.303143 6 H s
13 1.118282 1 C pz 129 -1.073931 8 H s
Vector 42 Occ=0.000000D+00 E= 5.309658D-01
MO Center= 5.2D-01, -1.2D-01, 6.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.428278 1 C s 82 -3.458390 4 O s
11 -3.419725 1 C px 32 -2.310718 2 H s
10 1.741926 1 C s 78 -1.709159 4 O s
12 -1.569558 1 C py 100 -1.528493 5 H s
49 1.476169 3 N s 120 1.381190 7 H s
Vector 43 Occ=0.000000D+00 E= 5.395517D-01
MO Center= 4.4D-01, -3.1D-01, 7.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.987594 1 C s 53 -6.680402 3 N s
14 6.376608 1 C s 6 -3.804695 1 C s
32 -3.786511 2 H s 49 -3.062803 3 N s
100 -2.857990 5 H s 120 2.332311 7 H s
24 -2.273769 1 C dxx 11 1.950943 1 C px
Vector 44 Occ=0.000000D+00 E= 5.633319D-01
MO Center= 3.5D-01, -1.5D-01, 4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.356131 2 H s 100 -2.242285 5 H s
12 2.104942 1 C py 33 -1.989335 2 H s
110 1.968470 6 H s 11 -1.660873 1 C px
101 1.537607 5 H s 55 -1.285837 3 N py
130 -1.032065 8 H s 120 -1.023812 7 H s
Vector 45 Occ=0.000000D+00 E= 5.934934D-01
MO Center= 2.8D-01, 3.8D-01, -2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.924320 1 C s 14 5.509316 1 C s
49 4.965590 3 N s 53 4.943423 3 N s
110 -4.899676 6 H s 120 -4.827593 7 H s
82 -4.104398 4 O s 6 -2.708767 1 C s
56 -2.434627 3 N pz 100 -2.053246 5 H s
Vector 46 Occ=0.000000D+00 E= 6.070288D-01
MO Center= 1.7D-01, 4.9D-02, 7.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.931542 1 C s 82 -3.436525 4 O s
14 -3.000849 1 C s 6 -2.506282 1 C s
11 -2.113754 1 C px 53 1.886682 3 N s
83 -1.571171 4 O px 27 -1.408581 1 C dyy
24 -1.387103 1 C dxx 49 -1.296200 3 N s
Vector 47 Occ=0.000000D+00 E= 6.261197D-01
MO Center= 3.6D-01, 1.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.477967 3 N s 10 -3.114670 1 C s
14 -2.916526 1 C s 110 -2.020056 6 H s
130 1.561195 8 H s 111 1.336675 6 H s
51 1.281611 3 N py 121 -1.253625 7 H s
12 -1.107855 1 C py 85 1.066039 4 O pz
Vector 48 Occ=0.000000D+00 E= 6.404517D-01
MO Center= 2.5D-01, -5.3D-02, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.741283 1 C s 53 -4.277970 3 N s
49 3.568728 3 N s 12 2.120906 1 C py
31 1.476429 2 H s 33 -1.374030 2 H s
109 -1.348057 6 H s 51 1.328451 3 N py
130 -1.309165 8 H s 54 1.229016 3 N px
Vector 49 Occ=0.000000D+00 E= 6.652470D-01
MO Center= 1.8D-01, 2.9D-01, -8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.538829 1 C s 53 -6.266125 3 N s
6 -4.450295 1 C s 14 3.897724 1 C s
82 -3.478317 4 O s 27 -2.679758 1 C dyy
29 -2.522625 1 C dzz 24 -1.982133 1 C dxx
120 1.813738 7 H s 54 1.395140 3 N px
Vector 50 Occ=0.000000D+00 E= 6.827212D-01
MO Center= 4.3D-01, 3.1D-01, -5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -5.217793 4 O s 49 5.043224 3 N s
14 2.976465 1 C s 53 2.532820 3 N s
110 -2.211774 6 H s 10 2.012932 1 C s
120 -2.000874 7 H s 83 -1.926134 4 O px
11 -1.498155 1 C px 52 -1.491253 3 N pz
Vector 51 Occ=0.000000D+00 E= 7.282834D-01
MO Center= 6.3D-03, -1.9D-01, -4.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.346305 1 C s 53 -5.271109 3 N s
14 5.120824 1 C s 82 -2.157197 4 O s
6 -1.952800 1 C s 51 -1.919901 3 N py
49 1.887393 3 N s 55 1.606234 3 N py
119 -1.505286 7 H s 29 -1.385652 1 C dzz
Vector 52 Occ=0.000000D+00 E= 7.590808D-01
MO Center= 1.4D+00, 9.8D-01, -5.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.115130 3 N s 14 -4.204502 1 C s
49 -4.198007 3 N s 10 -3.070057 1 C s
45 1.859857 3 N s 51 -1.699220 3 N py
52 1.550503 3 N pz 11 -1.255499 1 C px
50 -1.256254 3 N px 32 1.242511 2 H s
Vector 53 Occ=0.000000D+00 E= 8.080992D-01
MO Center= 5.3D-01, 2.6D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.925758 3 N s 14 -7.680996 1 C s
49 -7.117212 3 N s 52 -3.329502 3 N pz
45 2.752164 3 N s 120 -2.298853 7 H s
78 -2.139252 4 O s 10 2.060476 1 C s
110 -1.692861 6 H s 54 -1.680430 3 N px
Vector 54 Occ=0.000000D+00 E= 8.308458D-01
MO Center= 6.7D-01, 2.9D-02, 1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.742353 3 N s 14 -3.213693 1 C s
10 2.933305 1 C s 49 -2.757216 3 N s
51 2.381158 3 N py 109 -1.834017 6 H s
110 -1.497851 6 H s 82 -1.274089 4 O s
45 1.251038 3 N s 13 -1.097800 1 C pz
Vector 55 Occ=0.000000D+00 E= 8.562050D-01
MO Center= 8.4D-02, -8.9D-02, -4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.031342 3 N s 10 4.998636 1 C s
49 -3.551690 3 N s 14 -2.379970 1 C s
82 -2.332137 4 O s 52 -1.544105 3 N pz
110 -1.449230 6 H s 6 -1.403726 1 C s
45 1.396517 3 N s 13 -1.358743 1 C pz
Vector 56 Occ=0.000000D+00 E= 9.402552D-01
MO Center= 1.4D-01, 3.7D-02, 5.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.940618 3 N s 78 4.560450 4 O s
10 -3.697124 1 C s 50 -2.606675 3 N px
53 1.979388 3 N s 82 -1.913410 4 O s
12 -1.890376 1 C py 129 -1.529998 8 H s
45 -1.475700 3 N s 13 1.434342 1 C pz
Vector 57 Occ=0.000000D+00 E= 9.666335D-01
MO Center= -1.7D-01, -7.6D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.439140 1 C s 49 -5.255604 3 N s
82 -2.544664 4 O s 14 2.259675 1 C s
13 -2.233914 1 C pz 50 2.016754 3 N px
81 -2.016510 4 O pz 129 -1.877121 8 H s
78 1.503717 4 O s 80 -1.502124 4 O py
Vector 58 Occ=0.000000D+00 E= 1.010073D+00
MO Center= 5.1D-01, 3.6D-01, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.577009 1 C s 51 2.785935 3 N py
49 -2.478165 3 N s 119 1.741130 7 H s
13 -1.622717 1 C pz 14 1.374553 1 C s
109 -1.135830 6 H s 52 0.994044 3 N pz
81 -0.919943 4 O pz 12 -0.907206 1 C py
Vector 59 Occ=0.000000D+00 E= 1.026102D+00
MO Center= -6.2D-01, -1.9D-02, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -6.176837 4 O s 14 6.102575 1 C s
78 4.088053 4 O s 10 3.330176 1 C s
74 -1.672086 4 O s 11 -1.579313 1 C px
53 1.583074 3 N s 6 -1.423685 1 C s
31 1.400521 2 H s 120 -1.345162 7 H s
Vector 60 Occ=0.000000D+00 E= 1.038391D+00
MO Center= -1.7D-01, -6.4D-02, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.608754 3 N s 10 -3.086417 1 C s
6 1.649981 1 C s 11 -1.521891 1 C px
79 -1.478418 4 O px 119 -1.462132 7 H s
13 1.327024 1 C pz 29 1.248329 1 C dzz
12 -1.209370 1 C py 52 -1.192168 3 N pz
Vector 61 Occ=0.000000D+00 E= 1.089485D+00
MO Center= -6.9D-01, -4.4D-01, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.969997 4 O s 14 4.557437 1 C s
82 -4.440049 4 O s 10 2.003954 1 C s
74 -1.668329 4 O s 81 1.564495 4 O pz
53 -1.356563 3 N s 49 -1.167868 3 N s
28 -1.103527 1 C dyz 6 -0.951670 1 C s
Vector 62 Occ=0.000000D+00 E= 1.136319D+00
MO Center= -1.1D-01, -2.5D-01, 5.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.493351 1 C s 14 5.080943 1 C s
11 -2.821738 1 C px 82 -2.563076 4 O s
25 1.927800 1 C dxy 49 -1.624063 3 N s
13 -1.599749 1 C pz 6 -1.547094 1 C s
100 -1.542831 5 H s 31 1.505549 2 H s
Vector 63 Occ=0.000000D+00 E= 1.147578D+00
MO Center= -4.4D-01, 5.9D-02, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.578716 1 C s 16 -2.457688 1 C py
31 2.200017 2 H s 33 -2.030683 2 H s
12 1.865102 1 C py 27 -1.874425 1 C dyy
101 1.855088 5 H s 6 -1.517343 1 C s
49 -1.458759 3 N s 80 -1.344626 4 O py
Vector 64 Occ=0.000000D+00 E= 1.154291D+00
MO Center= -3.9D-01, -6.2D-02, 8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.992197 4 O s 11 3.255041 1 C px
14 1.957892 1 C s 79 1.897303 4 O px
80 1.656215 4 O py 49 -1.542398 3 N s
74 -1.396969 4 O s 26 -1.360948 1 C dxz
82 -1.328946 4 O s 53 -1.080120 3 N s
Vector 65 Occ=0.000000D+00 E= 1.173121D+00
MO Center= 1.5D-01, -2.2D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.572114 4 O s 10 -4.201479 1 C s
12 3.169779 1 C py 13 2.520984 1 C pz
129 -1.960078 8 H s 99 -1.936960 5 H s
53 -1.834798 3 N s 6 1.713781 1 C s
27 1.703158 1 C dyy 32 1.388258 2 H s
Vector 66 Occ=0.000000D+00 E= 1.198980D+00
MO Center= 2.0D-01, -2.9D-02, 2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.947418 1 C s 49 2.020567 3 N s
52 -1.535272 3 N pz 53 -1.431551 3 N s
11 1.364154 1 C px 24 1.242477 1 C dxx
99 1.140199 5 H s 109 -1.092881 6 H s
45 -1.012983 3 N s 82 -0.998663 4 O s
Vector 67 Occ=0.000000D+00 E= 1.237827D+00
MO Center= 2.6D-01, -9.9D-02, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.130377 3 N s 53 3.605657 3 N s
78 -2.903443 4 O s 26 2.481865 1 C dxz
110 -1.937792 6 H s 11 -1.816943 1 C px
119 -1.688320 7 H s 13 1.504637 1 C pz
129 1.426691 8 H s 50 -1.243423 3 N px
Vector 68 Occ=0.000000D+00 E= 1.276018D+00
MO Center= 1.6D-01, -8.7D-02, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.147988 3 N s 49 3.816139 3 N s
10 -3.170551 1 C s 14 -3.104189 1 C s
13 2.805097 1 C pz 78 2.747755 4 O s
82 -2.433954 4 O s 120 -2.104040 7 H s
81 -1.956919 4 O pz 129 -1.773316 8 H s
Vector 69 Occ=0.000000D+00 E= 1.296253D+00
MO Center= -1.1D-01, -3.7D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.152280 1 C px 13 2.146728 1 C pz
49 2.103167 3 N s 82 1.891683 4 O s
78 1.803905 4 O s 130 -1.702561 8 H s
28 -1.301638 1 C dyz 52 -1.216120 3 N pz
39 -1.080868 2 H pz 119 -1.059563 7 H s
Vector 70 Occ=0.000000D+00 E= 1.353370D+00
MO Center= 5.5D-01, 4.8D-01, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.905317 6 H s 32 -1.592797 2 H s
120 -1.577887 7 H s 100 1.544543 5 H s
13 -1.335858 1 C pz 99 1.310302 5 H s
12 -1.248998 1 C py 14 1.116334 1 C s
116 -1.062010 6 H py 78 -1.042811 4 O s
Vector 71 Occ=0.000000D+00 E= 1.377321D+00
MO Center= -5.9D-01, -5.9D-01, -4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.770787 1 C s 130 -2.675702 8 H s
14 2.412841 1 C s 78 1.706052 4 O s
137 -1.482243 8 H pz 26 1.134199 1 C dxz
28 1.116847 1 C dyz 85 -1.097482 4 O pz
6 -0.937030 1 C s 32 -0.929982 2 H s
Vector 72 Occ=0.000000D+00 E= 1.421398D+00
MO Center= 2.5D-01, 3.6D-02, 5.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.492900 5 H s 12 -2.979653 1 C py
31 -2.465357 2 H s 100 2.348249 5 H s
32 -1.927623 2 H s 107 -1.928984 5 H pz
28 -1.900588 1 C dyz 13 -1.877776 1 C pz
29 -1.648487 1 C dzz 8 -1.456856 1 C py
Vector 73 Occ=0.000000D+00 E= 1.445334D+00
MO Center= 2.8D-01, -2.8D-01, 7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.482750 1 C s 10 -4.883351 1 C s
31 -4.148564 2 H s 27 3.886017 1 C dyy
99 -3.306666 5 H s 29 3.242750 1 C dzz
13 2.498170 1 C pz 38 -2.451066 2 H py
24 2.206333 1 C dxx 32 -2.029368 2 H s
Vector 74 Occ=0.000000D+00 E= 1.523932D+00
MO Center= 6.6D-01, 4.5D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.870002 3 N s 10 6.393292 1 C s
53 4.237787 3 N s 110 -3.735331 6 H s
120 -3.597250 7 H s 6 -3.094198 1 C s
29 -2.676556 1 C dzz 82 -2.565617 4 O s
119 -2.310523 7 H s 50 -2.211834 3 N px
Vector 75 Occ=0.000000D+00 E= 1.531721D+00
MO Center= 1.6D-01, -1.3D-01, 5.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.042889 1 C s 6 -6.174914 1 C s
24 -5.461040 1 C dxx 14 5.338098 1 C s
27 -5.353234 1 C dyy 29 -5.172092 1 C dzz
53 -4.978819 3 N s 82 -3.705007 4 O s
32 -2.456052 2 H s 100 -2.226579 5 H s
Vector 76 Occ=0.000000D+00 E= 1.642582D+00
MO Center= 6.6D-01, 5.2D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.712240 3 N s 6 -2.355849 1 C s
119 -2.304153 7 H s 14 2.235033 1 C s
82 -2.001255 4 O s 10 1.956709 1 C s
65 -1.966138 3 N dxz 109 -1.912805 6 H s
53 -1.846378 3 N s 27 -1.621626 1 C dyy
Vector 77 Occ=0.000000D+00 E= 1.650976D+00
MO Center= 5.2D-01, 3.6D-01, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.991161 1 C s 6 -2.642725 1 C s
27 -2.202268 1 C dyy 49 -1.975282 3 N s
29 -1.909597 1 C dzz 13 -1.795548 1 C pz
14 1.605063 1 C s 31 1.543172 2 H s
28 1.424051 1 C dyz 12 1.331963 1 C py
Vector 78 Occ=0.000000D+00 E= 1.667057D+00
MO Center= 5.5D-01, 2.9D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.805274 1 C s 78 -1.995778 4 O s
51 -1.959171 3 N py 29 -1.872049 1 C dzz
99 1.803799 5 H s 64 1.677910 3 N dxy
28 -1.502118 1 C dyz 109 1.212938 6 H s
14 1.138323 1 C s 26 1.123521 1 C dxz
Vector 79 Occ=0.000000D+00 E= 1.785009D+00
MO Center= 5.8D-01, 3.9D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.232983 7 H s 52 4.222702 3 N pz
67 -2.599572 3 N dyz 10 -2.568420 1 C s
127 1.893182 7 H pz 45 -1.789827 3 N s
50 -1.723227 3 N px 68 -1.698360 3 N dzz
53 -1.505329 3 N s 49 1.387082 3 N s
Vector 80 Occ=0.000000D+00 E= 1.810027D+00
MO Center= 5.0D-01, 3.0D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.426013 6 H s 51 -3.960756 3 N py
10 -2.994712 1 C s 64 2.587851 3 N dxy
116 -2.174536 6 H py 52 1.983286 3 N pz
65 -1.447880 3 N dxz 66 -1.419192 3 N dyy
45 -1.260883 3 N s 78 1.074162 4 O s
Vector 81 Occ=0.000000D+00 E= 1.873147D+00
MO Center= -3.9D-01, -9.5D-02, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.545324 6 H s 119 -2.216654 7 H s
51 -2.009011 3 N py 14 1.666931 1 C s
67 1.490272 3 N dyz 53 -1.453934 3 N s
116 -1.150244 6 H py 27 -1.107510 1 C dyy
31 1.088780 2 H s 78 1.072566 4 O s
Vector 82 Occ=0.000000D+00 E= 2.020035D+00
MO Center= -5.8D-01, -3.1D-01, -6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.798053 4 O s 49 -2.041475 3 N s
109 1.937944 6 H s 10 1.798177 1 C s
79 1.594520 4 O px 29 -1.501014 1 C dzz
6 -1.490454 1 C s 26 -1.399138 1 C dxz
99 1.278668 5 H s 129 -1.212954 8 H s
Vector 83 Occ=0.000000D+00 E= 2.060375D+00
MO Center= -2.1D-01, -8.6D-02, 4.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.801214 3 N s 119 -2.390050 7 H s
14 1.915986 1 C s 25 -1.657358 1 C dxy
93 -1.330279 4 O dxy 63 -1.131315 3 N dxx
52 -1.081788 3 N pz 110 -1.034953 6 H s
120 -1.000555 7 H s 29 0.970179 1 C dzz
Vector 84 Occ=0.000000D+00 E= 2.135286D+00
MO Center= -1.7D-01, -1.0D-01, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.735619 3 N s 78 -4.168563 4 O s
49 -4.072782 3 N s 10 2.545272 1 C s
119 -2.267429 7 H s 14 -2.209429 1 C s
68 2.129114 3 N dzz 45 1.997402 3 N s
66 1.965706 3 N dyy 11 -1.909755 1 C px
Vector 85 Occ=0.000000D+00 E= 2.204043D+00
MO Center= 5.9D-01, 3.1D-01, -6.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.882291 3 N s 66 -3.366907 3 N dyy
68 -3.346140 3 N dzz 14 3.115355 1 C s
53 -3.039798 3 N s 109 2.976000 6 H s
78 -2.959511 4 O s 119 2.710444 7 H s
45 -2.609631 3 N s 63 -2.434673 3 N dxx
Vector 86 Occ=0.000000D+00 E= 2.311218D+00
MO Center= -9.2D-01, -4.6D-01, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.966081 8 H s 78 -5.709774 4 O s
81 3.385669 4 O pz 137 2.504977 8 H pz
80 2.185648 4 O py 10 -2.172584 1 C s
96 -2.017488 4 O dyz 136 1.548720 8 H py
130 -1.244215 8 H s 31 -1.101467 2 H s
Vector 87 Occ=0.000000D+00 E= 2.538794D+00
MO Center= -3.0D-01, -2.3D-01, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.881770 4 O s 99 1.850017 5 H s
10 1.808799 1 C s 14 1.764409 1 C s
31 -1.610156 2 H s 109 -1.482936 6 H s
12 -1.377156 1 C py 82 -1.248402 4 O s
81 -1.226819 4 O pz 96 1.017723 4 O dyz
Vector 88 Occ=0.000000D+00 E= 2.674425D+00
MO Center= -1.0D-01, -8.6D-02, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.181191 5 H s 14 2.092534 1 C s
129 1.945664 8 H s 49 1.915920 3 N s
119 -1.790809 7 H s 82 -1.108757 4 O s
13 1.093698 1 C pz 130 -1.049675 8 H s
78 1.028204 4 O s 92 -0.991684 4 O dxx
Vector 89 Occ=0.000000D+00 E= 2.815614D+00
MO Center= 2.5D-01, -2.0D-01, 9.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.058496 1 C s 99 4.299289 5 H s
31 3.908187 2 H s 49 3.818981 3 N s
10 -3.140733 1 C s 53 -2.646438 3 N s
6 -2.282344 1 C s 78 2.230103 4 O s
24 -1.336270 1 C dxx 29 -1.298621 1 C dzz
Vector 90 Occ=0.000000D+00 E= 2.892242D+00
MO Center= 5.9D-01, 4.7D-01, -6.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.775835 3 N s 119 -4.235788 7 H s
109 -3.770353 6 H s 53 -2.472903 3 N s
52 -1.733592 3 N pz 6 -1.221157 1 C s
99 1.225524 5 H s 50 -1.198220 3 N px
118 1.155954 7 H s 10 1.115814 1 C s
Vector 91 Occ=0.000000D+00 E= 2.896940D+00
MO Center= 4.2D-01, -8.0D-02, 3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.669783 2 H s 49 2.656687 3 N s
99 -2.504078 5 H s 109 -2.249532 6 H s
12 1.891742 1 C py 14 1.720428 1 C s
13 1.232413 1 C pz 30 -1.145699 2 H s
8 1.085038 1 C py 53 -1.039296 3 N s
Vector 92 Occ=0.000000D+00 E= 3.115316D+00
MO Center= -6.8D-01, -2.7D-01, 9.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.098618 4 O s 14 4.089498 1 C s
82 -4.043225 4 O s 97 -2.116184 4 O dzz
95 -2.023462 4 O dyy 92 -1.806435 4 O dxx
99 1.689575 5 H s 130 1.194006 8 H s
74 -1.005009 4 O s 10 0.953528 1 C s
Vector 93 Occ=0.000000D+00 E= 3.223220D+00
MO Center= 3.4D-01, -2.7D-01, 4.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.663023 4 O s 119 1.414838 7 H s
14 -1.361696 1 C s 10 -1.267676 1 C s
31 -1.270200 2 H s 53 1.249262 3 N s
25 -0.968427 1 C dxy 27 0.868683 1 C dyy
49 -0.867287 3 N s 19 0.857200 1 C dxy
Vector 94 Occ=0.000000D+00 E= 3.274568D+00
MO Center= 3.9D-04, 1.7D-02, 4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.296847 4 O s 82 -1.642760 4 O s
109 1.378199 6 H s 129 -1.369974 8 H s
49 -1.316099 3 N s 22 -1.055956 1 C dyz
95 -0.978741 4 O dyy 97 -0.981150 4 O dzz
92 -0.924202 4 O dxx 28 0.914656 1 C dyz
Vector 95 Occ=0.000000D+00 E= 3.377415D+00
MO Center= 1.5D-01, -2.2D-01, 5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.731629 3 N s 78 -3.904920 4 O s
11 -1.859296 1 C px 26 1.830612 1 C dxz
7 -1.622287 1 C px 25 -1.429786 1 C dxy
79 -1.330865 4 O px 10 -1.278690 1 C s
50 -1.209682 3 N px 109 -1.126023 6 H s
Vector 96 Occ=0.000000D+00 E= 3.412159D+00
MO Center= 1.6D-01, -7.5D-02, 5.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.831297 4 O s 26 1.673824 1 C dxz
49 1.439302 3 N s 51 -1.035351 3 N py
20 -1.007347 1 C dxz 25 0.939811 1 C dxy
129 0.782175 8 H s 11 -0.775337 1 C px
119 -0.719815 7 H s 79 -0.710729 4 O px
Vector 97 Occ=0.000000D+00 E= 3.438897D+00
MO Center= 1.8D-01, -1.2D-01, 4.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.838122 4 O s 49 -1.967541 3 N s
31 -1.852974 2 H s 11 1.466857 1 C px
7 1.419911 1 C px 28 -1.403767 1 C dyz
25 -1.228561 1 C dxy 79 1.064903 4 O px
29 1.052151 1 C dzz 9 1.026227 1 C pz
Vector 98 Occ=0.000000D+00 E= 3.499635D+00
MO Center= 2.7D-01, -6.2D-02, 4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.138095 3 N s 10 -3.709446 1 C s
31 -2.930019 2 H s 99 -2.922050 5 H s
13 2.738257 1 C pz 9 2.405643 1 C pz
6 2.358412 1 C s 27 2.233458 1 C dyy
50 -2.036140 3 N px 28 2.012731 1 C dyz
Vector 99 Occ=0.000000D+00 E= 3.536351D+00
MO Center= 1.6D-01, -1.3D-01, 3.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.776090 2 H s 8 2.613120 1 C py
99 -2.596727 5 H s 12 1.736738 1 C py
28 1.423951 1 C dyz 7 -1.208202 1 C px
38 1.182465 2 H py 78 1.129433 4 O s
107 1.112333 5 H pz 27 -1.070891 1 C dyy
Vector 100 Occ=0.000000D+00 E= 3.623973D+00
MO Center= -1.2D-01, -1.8D-01, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.601910 1 C pz 99 -1.568345 5 H s
79 1.337245 4 O px 109 1.118032 6 H s
129 -0.995190 8 H s 20 -0.949657 1 C dxz
7 0.943450 1 C px 28 0.923346 1 C dyz
78 0.880338 4 O s 49 -0.803776 3 N s
Vector 101 Occ=0.000000D+00 E= 3.788396D+00
MO Center= -2.0D-01, -1.3D-01, -6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.250476 1 C s 49 -0.838028 3 N s
31 -0.804332 2 H s 133 -0.777510 8 H py
99 0.759354 5 H s 14 0.692104 1 C s
25 -0.653957 1 C dxy 67 0.624644 3 N dyz
12 -0.583372 1 C py 109 0.577908 6 H s
Vector 102 Occ=0.000000D+00 E= 3.801381D+00
MO Center= 5.4D-01, 5.4D-01, -6.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.860344 7 H s 110 0.786782 6 H s
127 -0.691139 7 H pz 51 -0.608050 3 N py
124 0.578515 7 H pz 114 -0.570715 6 H pz
25 0.531670 1 C dxy 117 0.518825 6 H pz
109 0.513020 6 H s 28 0.491840 1 C dyz
Vector 103 Occ=0.000000D+00 E= 3.834912D+00
MO Center= 7.2D-01, 1.5D-01, -5.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.285666 3 N s 109 -2.290312 6 H s
78 -1.824163 4 O s 10 1.590390 1 C s
11 -1.199048 1 C px 26 1.155092 1 C dxz
50 -1.141644 3 N px 53 1.090845 3 N s
119 -1.003893 7 H s 6 -0.818529 1 C s
Vector 104 Occ=0.000000D+00 E= 3.879814D+00
MO Center= 2.2D-01, 3.2D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.820045 3 N s 119 -2.032162 7 H s
12 -1.287403 1 C py 53 1.273622 3 N s
31 -0.967801 2 H s 8 -0.935521 1 C py
51 -0.874277 3 N py 32 -0.838844 2 H s
99 0.822015 5 H s 25 -0.809689 1 C dxy
Vector 105 Occ=0.000000D+00 E= 3.945472D+00
MO Center= 1.6D-01, 4.1D-02, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.972549 1 C s 24 -0.831184 1 C dxx
102 0.779583 5 H px 105 -0.764082 5 H px
11 0.695940 1 C px 25 0.609048 1 C dxy
32 -0.596255 2 H s 6 -0.553511 1 C s
14 0.491610 1 C s 36 -0.463898 2 H pz
Vector 106 Occ=0.000000D+00 E= 3.965396D+00
MO Center= 6.2D-01, 1.2D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.553861 3 N s 120 -1.475526 7 H s
49 1.356721 3 N s 26 -0.794569 1 C dxz
82 -0.734492 4 O s 28 0.719436 1 C dyz
127 -0.664347 7 H pz 110 -0.563361 6 H s
78 0.556371 4 O s 48 -0.497593 3 N pz
Vector 107 Occ=0.000000D+00 E= 3.971356D+00
MO Center= 5.6D-01, 5.1D-01, 7.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.987312 3 N s 110 -1.482861 6 H s
53 1.327584 3 N s 116 0.997191 6 H py
12 0.719217 1 C py 29 -0.716857 1 C dzz
120 -0.680403 7 H s 119 -0.674818 7 H s
106 -0.647455 5 H py 113 -0.635898 6 H py
Vector 108 Occ=0.000000D+00 E= 3.977710D+00
MO Center= 4.8D-01, -1.4D-01, -5.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.428207 5 H s 10 1.115781 1 C s
6 -1.082549 1 C s 13 -0.848006 1 C pz
8 -0.806267 1 C py 12 -0.789055 1 C py
78 -0.667423 4 O s 52 0.625536 3 N pz
124 0.598735 7 H pz 123 -0.593581 7 H py
Vector 109 Occ=0.000000D+00 E= 3.998171D+00
MO Center= 1.3D-01, 5.3D-01, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.677139 2 H s 12 1.341949 1 C py
11 -1.227555 1 C px 99 -1.156504 5 H s
49 1.030760 3 N s 7 -0.967070 1 C px
51 -0.848854 3 N py 13 0.781593 1 C pz
112 -0.716957 6 H px 32 0.663613 2 H s
Vector 110 Occ=0.000000D+00 E= 4.049449D+00
MO Center= 2.6D-01, -4.4D-02, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.697972 7 H s 122 -0.682995 7 H px
132 -0.642768 8 H px 52 0.596054 3 N pz
51 0.538437 3 N py 50 -0.473561 3 N px
78 0.475227 4 O s 25 -0.461383 1 C dxy
135 0.462962 8 H px 102 0.456207 5 H px
Vector 111 Occ=0.000000D+00 E= 4.080088D+00
MO Center= 2.2D-01, -4.9D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.295898 1 C px 14 -1.247479 1 C s
109 -1.074028 6 H s 119 -0.987077 7 H s
52 -0.857251 3 N pz 34 0.813977 2 H px
10 -0.806687 1 C s 37 -0.665452 2 H px
82 0.663478 4 O s 105 -0.649495 5 H px
Vector 112 Occ=0.000000D+00 E= 4.144863D+00
MO Center= -5.0D-01, -5.5D-01, -5.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.595042 1 C s 130 -1.379352 8 H s
14 1.177429 1 C s 119 -0.986841 7 H s
49 0.902530 3 N s 6 -0.890206 1 C s
134 0.820540 8 H pz 13 -0.812899 1 C pz
28 0.808761 1 C dyz 81 0.666137 4 O pz
Vector 113 Occ=0.000000D+00 E= 4.178469D+00
MO Center= 8.7D-02, -3.7D-01, 4.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.576945 1 C s 78 -1.990781 4 O s
13 -1.656605 1 C pz 53 1.390478 3 N s
39 0.890017 2 H pz 6 -0.870829 1 C s
82 -0.819870 4 O s 11 -0.813584 1 C px
130 0.799290 8 H s 29 -0.792830 1 C dzz
Vector 114 Occ=0.000000D+00 E= 4.360452D+00
MO Center= 5.2D-01, 2.7D-01, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.933581 1 C s 49 -1.564912 3 N s
53 -1.388304 3 N s 46 -1.124439 3 N px
14 1.030560 1 C s 45 0.902890 3 N s
50 0.771161 3 N px 66 0.763867 3 N dyy
100 -0.763434 5 H s 42 0.740200 3 N px
Vector 115 Occ=0.000000D+00 E= 4.523688D+00
MO Center= 5.3D-01, 2.1D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.611297 7 H s 109 1.504383 6 H s
45 -1.350016 3 N s 10 -1.336224 1 C s
48 1.204959 3 N pz 14 1.151253 1 C s
66 -1.148984 3 N dyy 68 -1.015519 3 N dzz
13 0.916177 1 C pz 46 0.852543 3 N px
Vector 116 Occ=0.000000D+00 E= 4.919184D+00
MO Center= 7.4D-01, 3.3D-01, 4.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.078405 6 H s 119 -2.081167 7 H s
47 -1.721412 3 N py 67 1.593593 3 N dyz
51 -1.162997 3 N py 68 0.895901 3 N dzz
43 0.828983 3 N py 48 -0.822166 3 N pz
46 0.742127 3 N px 66 -0.727809 3 N dyy
Vector 117 Occ=0.000000D+00 E= 4.998261D+00
MO Center= 2.4D-01, 1.7D-01, -3.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.554513 7 H s 109 1.478009 6 H s
48 1.346505 3 N pz 64 1.142584 3 N dxy
10 -1.030073 1 C s 52 0.903491 3 N pz
9 0.773131 1 C pz 47 -0.769760 3 N py
14 -0.728731 1 C s 13 0.713174 1 C pz
Vector 118 Occ=0.000000D+00 E= 5.051877D+00
MO Center= -9.2D-02, 5.5D-02, -1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.011378 3 N dyz 76 -0.926783 4 O py
72 0.751759 4 O py 49 -0.746938 3 N s
61 -0.747927 3 N dyz 64 -0.715308 3 N dxy
48 -0.683364 3 N pz 6 0.653180 1 C s
80 0.598206 4 O py 77 0.564981 4 O pz
Vector 119 Occ=0.000000D+00 E= 5.104545D+00
MO Center= 5.9D-01, 1.3D-01, 3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.093039 6 H s 119 -2.023094 7 H s
67 1.767243 3 N dyz 47 -1.442731 3 N py
31 -1.304072 2 H s 51 -1.262023 3 N py
99 1.254192 5 H s 8 -1.197687 1 C py
64 0.994178 3 N dxy 68 0.778043 3 N dzz
Vector 120 Occ=0.000000D+00 E= 5.137899D+00
MO Center= 1.9D-01, 2.3D-01, -2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.491023 3 N s 78 0.970265 4 O s
61 0.926916 3 N dyz 76 -0.761895 4 O py
82 -0.744329 4 O s 63 -0.668660 3 N dxx
67 -0.669749 3 N dyz 62 -0.590571 3 N dzz
72 0.588781 4 O py 53 0.571567 3 N s
Vector 121 Occ=0.000000D+00 E= 5.160446D+00
MO Center= 9.9D-01, 6.1D-01, -3.3D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -1.837961 3 N dxz 59 1.767254 3 N dxz
52 1.738255 3 N pz 119 1.364976 7 H s
6 -1.340873 1 C s 49 1.064845 3 N s
27 -0.985307 1 C dyy 53 -0.827825 3 N s
68 -0.820415 3 N dzz 45 -0.789115 3 N s
Vector 122 Occ=0.000000D+00 E= 5.169788D+00
MO Center= 9.2D-01, 5.5D-01, -2.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.541773 3 N dxy 51 1.432837 3 N py
58 1.299852 3 N dxy 109 -1.179931 6 H s
60 0.780021 3 N dyy 49 -0.696687 3 N s
63 0.631015 3 N dxx 57 -0.564141 3 N dxx
26 -0.534440 1 C dxz 66 -0.497287 3 N dyy
Vector 123 Occ=0.000000D+00 E= 5.376308D+00
MO Center= -3.9D-01, -1.1D-01, -9.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.320713 1 C s 75 1.372578 4 O px
71 -1.017961 4 O px 79 -0.737227 4 O px
52 -0.725184 3 N pz 61 -0.702639 3 N dyz
78 -0.704866 4 O s 9 0.653302 1 C pz
67 0.630423 3 N dyz 31 -0.601205 2 H s
Vector 124 Occ=0.000000D+00 E= 5.621943D+00
MO Center= 6.2D-01, 4.8D-01, -3.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.630552 3 N s 58 1.277201 3 N dxy
64 -1.019458 3 N dxy 53 0.922140 3 N s
52 -0.860244 3 N pz 119 -0.843847 7 H s
109 -0.823316 6 H s 110 -0.774167 6 H s
75 -0.733568 4 O px 82 -0.676096 4 O s
Vector 125 Occ=0.000000D+00 E= 5.871163D+00
MO Center= -1.0D+00, -5.2D-01, -2.5D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.579442 4 O pz 129 1.166070 8 H s
73 -1.014959 4 O pz 96 -0.970547 4 O dyz
76 0.938578 4 O py 97 -0.802822 4 O dzz
134 0.745819 8 H pz 99 -0.707988 5 H s
10 -0.677129 1 C s 72 -0.602787 4 O py
Vector 126 Occ=0.000000D+00 E= 5.969640D+00
MO Center= 9.1D-01, 6.8D-01, -5.4D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.145805 3 N dyz 47 -0.872586 3 N py
124 -0.659736 7 H pz 113 -0.655534 6 H py
62 0.640390 3 N dzz 120 0.552328 7 H s
110 -0.533920 6 H s 58 0.518103 3 N dxy
60 -0.516784 3 N dyy 59 -0.459735 3 N dxz
Vector 127 Occ=0.000000D+00 E= 6.916900D+00
MO Center= -1.2D+00, -4.4D-01, -8.0D-02, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.979831 4 O dyz 91 -0.868041 4 O dzz
89 0.805713 4 O dyy 49 -0.591037 3 N s
96 -0.583981 4 O dyz 97 0.535701 4 O dzz
95 -0.479957 4 O dyy 87 -0.375286 4 O dxy
14 -0.365790 1 C s 53 0.302717 3 N s
Vector 128 Occ=0.000000D+00 E= 7.028356D+00
MO Center= -1.1D+00, -4.3D-01, -7.6D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.807274 4 O dxy 93 -1.209413 4 O dxy
49 1.108682 3 N s 88 -0.704045 4 O dxz
10 0.618081 1 C s 119 -0.593148 7 H s
27 -0.576275 1 C dyy 14 0.572665 1 C s
6 -0.548001 1 C s 109 -0.511882 6 H s
Vector 129 Occ=0.000000D+00 E= 7.065134D+00
MO Center= -1.1D+00, -4.4D-01, -8.4D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.631610 3 N s 78 -1.501100 4 O s
88 -1.239027 4 O dxz 129 0.925268 8 H s
86 0.850506 4 O dxx 94 0.845199 4 O dxz
79 -0.752257 4 O px 81 0.612209 4 O pz
89 -0.549432 4 O dyy 109 -0.541943 6 H s
Vector 130 Occ=0.000000D+00 E= 7.232355D+00
MO Center= -1.1D+00, -4.4D-01, -8.0D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.352920 4 O s 90 -1.401839 4 O dyz
6 -1.280833 1 C s 129 -1.135600 8 H s
79 1.082784 4 O px 96 1.069756 4 O dyz
88 -1.018951 4 O dxz 94 0.945889 4 O dxz
53 -0.898275 3 N s 95 -0.755786 4 O dyy
Vector 131 Occ=0.000000D+00 E= 7.450339D+00
MO Center= -1.2D+00, -4.3D-01, -6.8D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.752759 8 H s 81 1.477046 4 O pz
10 -1.198439 1 C s 94 1.042248 4 O dxz
88 -1.014318 4 O dxz 90 0.983761 4 O dyz
96 -0.978959 4 O dyz 80 0.862814 4 O py
86 -0.767788 4 O dxx 137 0.748593 8 H pz
Vector 132 Occ=0.000000D+00 E= 8.815997D+00
MO Center= 1.4D-01, -1.6D-01, 5.8D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.475497 1 C s 6 5.879773 1 C s
18 -3.194991 1 C dxx 21 -3.196537 1 C dyy
23 -3.200007 1 C dzz 27 -2.944790 1 C dyy
24 -2.917937 1 C dxx 29 -2.895050 1 C dzz
14 1.859081 1 C s 2 -1.807118 1 C s
Vector 133 Occ=0.000000D+00 E= 1.277362D+01
MO Center= 1.0D+00, 6.4D-01, -3.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.969182 3 N s 49 5.403436 3 N s
57 -3.241980 3 N dxx 60 -3.206219 3 N dyy
62 -3.214350 3 N dzz 66 -2.553058 3 N dyy
68 -2.544313 3 N dzz 63 -2.490140 3 N dxx
53 -2.003679 3 N s 41 -1.860319 3 N s
Vector 134 Occ=0.000000D+00 E= 1.764889D+01
MO Center= -1.2D+00, -4.4D-01, -7.6D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.901173 4 O s 78 5.430205 4 O s
86 -3.307162 4 O dxx 89 -3.313166 4 O dyy
91 -3.303035 4 O dzz 92 -2.614235 4 O dxx
95 -2.588028 4 O dyy 97 -2.589268 4 O dzz
82 -2.389219 4 O s 14 2.095123 1 C s
Vector 135 Occ=0.000000D+00 E= 3.524258D+01
MO Center= 1.6D-01, -1.6D-01, 5.9D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.341388 1 C s 6 5.184575 1 C s
2 -4.544348 1 C s 27 -3.154292 1 C dyy
29 -3.161084 1 C dzz 24 -3.129150 1 C dxx
18 -2.793481 1 C dxx 21 -2.790479 1 C dyy
23 -2.788498 1 C dzz 1 2.546887 1 C s
Vector 136 Occ=0.000000D+00 E= 5.052139D+01
MO Center= 1.0D+00, 6.4D-01, -3.4D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.025130 3 N s 45 5.300466 3 N s
41 -4.432540 3 N s 66 -2.680373 3 N dyy
68 -2.679749 3 N dzz 40 2.635042 3 N s
63 -2.631106 3 N dxx 57 -2.583582 3 N dxx
53 -2.568091 3 N s 60 -2.545421 3 N dyy
Vector 137 Occ=0.000000D+00 E= 6.671989D+01
MO Center= -1.2D+00, -4.4D-01, -7.5D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.422779 4 O s 78 5.315544 4 O s
70 -4.306846 4 O s 69 2.706094 4 O s
82 -2.527847 4 O s 92 -2.327392 4 O dxx
86 -2.311631 4 O dxx 89 -2.317046 4 O dyy
91 -2.309709 4 O dzz 97 -2.316377 4 O dzz
center of mass
--------------
x = -0.05280334 y = 0.00112580 z = 0.01478692
moments of inertia (a.u.)
------------------
90.292972646142 -65.224383179472 9.408586678517
-65.224383179472 181.270643741444 14.677684538596
9.408586678517 14.677684538596 189.753381214317
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.245375 0.122687 0.122687 -0.000000
1 0 1 0 -0.221215 -0.110608 -0.110608 -0.000000
1 0 0 1 -0.424691 -0.212346 -0.212346 -0.000000
2 2 0 0 -19.401339 -47.544902 -47.544902 75.688465
2 1 1 0 -1.326789 -18.065888 -18.065888 34.804987
2 1 0 1 0.090676 2.628569 2.628569 -5.166461
2 0 2 0 -13.065370 -22.949741 -22.949741 32.834113
2 0 1 1 0.925660 4.497439 4.497439 -8.069218
2 0 0 2 -11.792679 -21.020598 -21.020598 30.248517
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 12.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.286056 -0.299874 1.097995 0.002204 -0.006071 0.051232
2 H 1.207505 -2.099347 1.525337 -0.000537 -0.004167 0.001278
3 N 1.909274 1.215214 -0.663986 0.005937 0.020522 -0.040450
4 O -2.200219 -0.832739 -0.154723 -0.018339 0.009005 -0.000760
5 H -0.012861 0.754782 2.845954 0.007897 0.001730 0.007244
6 H 1.052699 2.852831 -1.058447 0.005361 -0.007785 0.003380
7 H 2.179712 0.244783 -2.262788 -0.002257 0.003553 0.009050
8 H -1.906555 -1.798389 -1.752336 -0.000265 -0.016787 -0.030973
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 6.63 |
----------------------------------------
| WALL | 0.01 | 7.89 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -171.14296946 0.0D+00 0.03472 0.01216 0.00000 0.00000 28.5
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 1.09346 0.00366
2 Stretch 1 3 1.50000 0.03130
3 Stretch 1 4 1.49999 0.03181
4 Stretch 1 5 1.09183 0.00588
5 Stretch 3 6 1.00001 -0.00988
6 Stretch 3 7 1.00000 -0.00980
7 Stretch 4 8 1.00000 0.03472
8 Bend 1 3 6 109.47366 0.00046
9 Bend 1 3 7 109.47376 -0.00150
10 Bend 1 4 8 109.47421 0.00584
11 Bend 2 1 3 109.79525 0.00402
12 Bend 2 1 4 108.59202 0.00184
13 Bend 2 1 5 109.54467 -0.00209
14 Bend 3 1 4 109.15048 -0.01501
15 Bend 3 1 5 109.65512 0.00210
16 Bend 4 1 5 110.08567 0.00912
17 Bend 6 3 7 109.46817 0.00071
18 Torsion 2 1 3 6 179.59491 -0.00153
19 Torsion 2 1 3 7 59.59560 -0.00177
20 Torsion 2 1 4 8 -60.07739 0.00190
21 Torsion 3 1 4 8 59.59587 -0.00093
22 Torsion 4 1 3 6 60.66807 0.00289
23 Torsion 4 1 3 7 -59.33125 0.00265
24 Torsion 5 1 3 6 -60.00036 -0.00027
25 Torsion 5 1 3 7 -179.99967 -0.00051
26 Torsion 5 1 4 8 -179.99949 -0.00214
Restricting large step in mode 11 eval= 5.7D-02 step= 3.1D-01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
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 : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 28.6
Time prior to 1st pass: 28.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255214
Stack Space remaining (MW): 62.26 62258252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -171.1455658437 -2.53D+02 1.34D-03 3.80D-02 30.6
d= 0,ls=0.0,diis 2 -171.1507665889 -5.20D-03 4.19D-04 4.32D-03 32.7
d= 0,ls=0.0,diis 3 -171.1506020126 1.65D-04 2.60D-04 6.40D-03 34.8
d= 0,ls=0.0,diis 4 -171.1511538256 -5.52D-04 5.01D-05 1.23D-04 36.8
d= 0,ls=0.0,diis 5 -171.1511640894 -1.03D-05 1.31D-05 1.18D-05 39.2
d= 0,ls=0.0,diis 6 -171.1511654335 -1.34D-06 3.48D-06 3.41D-07 41.4
d= 0,ls=0.0,diis 7 -171.1511654684 -3.48D-08 7.16D-07 2.90D-08 43.8
Total DFT energy = -171.151165468375
One electron energy = -394.314484962563
Coulomb energy = 164.219695158054
Exchange-Corr. energy = -22.824081628820
Nuclear repulsion energy = 81.767705964955
Numeric. integr. density = 25.999999328724
Total iterative time = 15.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913157D+01
MO Center= -1.2D+00, -4.6D-01, -2.7D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.552672 4 O s 70 0.463457 4 O s
78 0.028871 4 O s
Vector 2 Occ=2.000000D+00 E=-1.431504D+01
MO Center= 1.0D+00, 6.3D-01, -3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.559142 3 N s 41 0.457639 3 N s
49 0.039222 3 N s
Vector 3 Occ=2.000000D+00 E=-1.024872D+01
MO Center= 1.3D-01, -1.6D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565324 1 C s 2 0.453209 1 C s
10 0.071377 1 C s 6 0.028290 1 C s
Vector 4 Occ=2.000000D+00 E=-1.031813D+00
MO Center= -8.6D-01, -4.5D-01, -7.7D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.502020 4 O s 78 0.308887 4 O s
70 -0.168373 4 O s 6 0.163167 1 C s
69 -0.109319 4 O s 128 0.095766 8 H s
45 0.083345 3 N s 75 0.070878 4 O px
129 0.065403 8 H s 2 -0.064119 1 C s
Vector 5 Occ=2.000000D+00 E=-8.879612D-01
MO Center= 6.8D-01, 4.5D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.461954 3 N s 49 0.210382 3 N s
6 0.166135 1 C s 74 -0.162368 4 O s
41 -0.158953 3 N s 40 -0.104348 3 N s
78 -0.099665 4 O s 118 0.081990 7 H s
108 0.081519 6 H s 119 0.077644 7 H s
Vector 6 Occ=2.000000D+00 E=-6.672498D-01
MO Center= 8.2D-02, -8.3D-02, 2.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.394242 1 C s 45 -0.158312 3 N s
10 0.140476 1 C s 2 -0.134674 1 C s
77 0.117774 4 O pz 74 -0.107369 4 O s
48 0.104795 3 N pz 99 0.103458 5 H s
49 -0.097190 3 N s 31 0.096700 2 H s
Vector 7 Occ=2.000000D+00 E=-5.375813D-01
MO Center= 1.8D-01, 5.5D-02, -5.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.193248 3 N py 7 -0.151131 1 C px
109 0.145133 6 H s 43 0.135582 3 N py
77 0.134705 4 O pz 76 0.118803 4 O py
8 0.113019 1 C py 129 -0.112719 8 H s
31 -0.108823 2 H s 78 0.108934 4 O s
Vector 8 Occ=2.000000D+00 E=-5.018865D-01
MO Center= 1.8D-01, 7.1D-02, -2.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.201540 3 N pz 77 -0.188656 4 O pz
119 -0.180026 7 H s 44 0.140014 3 N pz
7 0.136842 1 C px 129 0.131177 8 H s
73 -0.130281 4 O pz 118 -0.127643 7 H s
81 -0.124408 4 O pz 52 0.117206 3 N pz
Vector 9 Occ=2.000000D+00 E=-4.453173D-01
MO Center= 2.1D-01, 1.6D-04, 2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219713 1 C pz 47 0.168209 3 N py
5 0.154412 1 C pz 76 -0.147977 4 O py
8 -0.135783 1 C py 31 0.128363 2 H s
51 0.119275 3 N py 80 -0.119157 4 O py
43 0.114605 3 N py 46 0.109680 3 N px
Vector 10 Occ=2.000000D+00 E=-4.254070D-01
MO Center= -2.1D-01, -7.2D-03, 9.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.237519 4 O px 79 0.188834 4 O px
78 -0.168375 4 O s 71 0.163122 4 O px
8 -0.147910 1 C py 47 0.146856 3 N py
109 0.140114 6 H s 99 -0.130483 5 H s
74 -0.128383 4 O s 9 -0.124302 1 C pz
Vector 11 Occ=2.000000D+00 E=-3.652074D-01
MO Center= -3.7D-01, -1.5D-01, 2.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.212664 4 O s 77 0.193561 4 O pz
99 -0.187115 5 H s 75 -0.169672 4 O px
74 0.155613 4 O s 81 0.147837 4 O pz
129 -0.143882 8 H s 79 -0.140530 4 O px
48 0.136531 3 N pz 73 0.136057 4 O pz
Vector 12 Occ=2.000000D+00 E=-3.018625D-01
MO Center= -5.6D-01, -3.0D-01, 1.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.305108 4 O py 80 0.280327 4 O py
72 0.210983 4 O py 77 -0.163307 4 O pz
81 -0.155044 4 O pz 31 0.148001 2 H s
45 -0.120974 3 N s 75 -0.119083 4 O px
32 0.113246 2 H s 73 -0.111827 4 O pz
Vector 13 Occ=2.000000D+00 E=-2.684283D-01
MO Center= 5.8D-01, 3.6D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.302857 3 N px 50 0.280323 3 N px
42 0.207560 3 N px 49 0.194993 3 N s
76 0.166142 4 O py 80 0.157963 4 O py
48 0.144604 3 N pz 75 0.135852 4 O px
45 0.127438 3 N s 52 0.122978 3 N pz
Vector 14 Occ=0.000000D+00 E=-1.927974D-02
MO Center= 3.0D-01, -5.0D-01, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.889268 1 C s 121 -0.889363 7 H s
33 -0.778970 2 H s 131 -0.731767 8 H s
101 -0.616198 5 H s 10 0.575064 1 C s
56 -0.453168 3 N pz 111 -0.439919 6 H s
120 -0.412653 7 H s 130 -0.379121 8 H s
Vector 15 Occ=0.000000D+00 E= 1.228010D-02
MO Center= 2.1D-01, 6.2D-01, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.659062 6 H s 33 1.540906 2 H s
53 1.088911 3 N s 131 0.929004 8 H s
14 -0.619061 1 C s 16 0.569042 1 C py
101 -0.532127 5 H s 82 -0.445263 4 O s
110 -0.359996 6 H s 130 0.298513 8 H s
Vector 16 Occ=0.000000D+00 E= 1.581226D-02
MO Center= 2.7D-01, -6.2D-02, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.031482 1 C s 101 -2.631250 5 H s
33 -1.873237 2 H s 121 0.998770 7 H s
53 -0.903361 3 N s 17 0.654407 1 C pz
82 -0.631429 4 O s 131 0.579801 8 H s
100 -0.396216 5 H s 10 0.369609 1 C s
Vector 17 Occ=0.000000D+00 E= 2.574394D-02
MO Center= 4.1D-01, -5.9D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.964946 2 H s 121 1.769247 7 H s
131 -1.359605 8 H s 111 -1.162233 6 H s
101 -1.072221 5 H s 53 -0.817566 3 N s
16 0.673905 1 C py 82 0.563432 4 O s
55 0.326931 3 N py 120 0.312445 7 H s
Vector 18 Occ=0.000000D+00 E= 5.518389D-02
MO Center= 3.5D-01, 1.7D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.281383 5 H s 33 4.168533 2 H s
111 2.515282 6 H s 121 -1.918620 7 H s
14 -1.788804 1 C s 16 1.501519 1 C py
17 1.362995 1 C pz 15 -0.869810 1 C px
55 -0.860413 3 N py 53 0.855019 3 N s
Vector 19 Occ=0.000000D+00 E= 6.703747D-02
MO Center= 1.1D-01, -3.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.361464 1 C s 53 -5.717870 3 N s
17 -3.671645 1 C pz 82 -2.112560 4 O s
131 -1.914317 8 H s 121 -1.805194 7 H s
10 1.380099 1 C s 54 1.096762 3 N px
111 -0.944559 6 H s 16 0.748730 1 C py
Vector 20 Occ=0.000000D+00 E= 7.979211D-02
MO Center= 4.3D-02, -4.1D-01, 9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.165554 1 C px 131 2.547185 8 H s
82 1.733081 4 O s 53 -1.687150 3 N s
121 -1.493738 7 H s 16 0.987440 1 C py
33 -0.977419 2 H s 56 -0.706284 3 N pz
14 0.545465 1 C s 10 -0.526375 1 C s
Vector 21 Occ=0.000000D+00 E= 1.058987D-01
MO Center= 6.6D-02, -1.7D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.777209 2 H s 16 5.077546 1 C py
14 -3.087242 1 C s 101 -3.098219 5 H s
15 -1.867927 1 C px 53 -1.624419 3 N s
111 -1.515569 6 H s 55 -1.315119 3 N py
110 1.237370 6 H s 82 1.223926 4 O s
Vector 22 Occ=0.000000D+00 E= 1.131114D-01
MO Center= 5.9D-01, 8.0D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.829571 1 C s 101 -4.740993 5 H s
17 2.345044 1 C pz 53 2.159772 3 N s
82 -1.945053 4 O s 16 1.849436 1 C py
56 -1.524436 3 N pz 100 -1.421644 5 H s
120 -1.237778 7 H s 54 -1.167011 3 N px
Vector 23 Occ=0.000000D+00 E= 1.235924D-01
MO Center= 7.9D-01, 2.4D-02, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.160072 1 C s 101 -4.828233 5 H s
53 -4.151614 3 N s 10 2.785520 1 C s
33 -2.776775 2 H s 54 1.904683 3 N px
17 1.296240 1 C pz 100 -1.146844 5 H s
82 -1.116646 4 O s 56 -1.045791 3 N pz
Vector 24 Occ=0.000000D+00 E= 1.435649D-01
MO Center= 9.4D-01, 6.9D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.800627 3 N s 14 -2.920059 1 C s
33 2.528193 2 H s 111 -2.222872 6 H s
121 -2.147429 7 H s 10 2.068817 1 C s
49 -1.902817 3 N s 101 1.908461 5 H s
56 -1.808520 3 N pz 110 -1.189467 6 H s
Vector 25 Occ=0.000000D+00 E= 1.542683D-01
MO Center= 1.4D-01, 3.4D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -2.039958 7 H s 101 1.976735 5 H s
10 1.790485 1 C s 121 -1.794083 7 H s
55 -1.774916 3 N py 56 -1.728678 3 N pz
111 1.378050 6 H s 49 1.360208 3 N s
100 -1.264093 5 H s 130 1.044133 8 H s
Vector 26 Occ=0.000000D+00 E= 1.600474D-01
MO Center= 1.5D-01, -8.0D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.452779 2 H s 130 2.390396 8 H s
101 -1.757839 5 H s 16 1.581455 1 C py
49 1.392659 3 N s 53 1.357762 3 N s
120 -1.347767 7 H s 14 -1.311422 1 C s
111 -1.289909 6 H s 121 1.231715 7 H s
Vector 27 Occ=0.000000D+00 E= 1.782896D-01
MO Center= 6.6D-01, 5.4D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.230864 6 H s 120 -2.422825 7 H s
33 -2.241419 2 H s 101 2.143742 5 H s
55 -1.989878 3 N py 16 -1.977956 1 C py
14 -1.855328 1 C s 100 1.683248 5 H s
49 -1.017947 3 N s 32 -0.994794 2 H s
Vector 28 Occ=0.000000D+00 E= 1.907077D-01
MO Center= 5.0D-01, -1.1D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.877319 2 H s 10 -2.462794 1 C s
56 -2.374694 3 N pz 100 1.969728 5 H s
120 -1.842534 7 H s 110 -1.469428 6 H s
14 -1.448998 1 C s 15 1.336969 1 C px
101 1.128465 5 H s 131 1.049352 8 H s
Vector 29 Occ=0.000000D+00 E= 2.003144D-01
MO Center= 3.9D-01, 4.5D-01, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.606309 1 C s 111 -3.256977 6 H s
101 2.819753 5 H s 33 -2.726041 2 H s
121 2.444591 7 H s 100 -2.336124 5 H s
55 1.792341 3 N py 53 -1.604961 3 N s
17 -1.271043 1 C pz 130 -1.032406 8 H s
Vector 30 Occ=0.000000D+00 E= 2.095471D-01
MO Center= -2.9D-01, 1.2D-01, -8.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.814753 1 C s 54 1.885349 3 N px
16 1.690947 1 C py 53 -1.610168 3 N s
83 1.579028 4 O px 33 1.516120 2 H s
121 -1.479196 7 H s 101 -1.249762 5 H s
78 1.228110 4 O s 10 -1.174758 1 C s
Vector 31 Occ=0.000000D+00 E= 2.217484D-01
MO Center= -2.2D-01, -6.0D-01, -5.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.873197 1 C s 130 -4.440266 8 H s
17 -3.654409 1 C pz 33 -3.648036 2 H s
32 -3.519299 2 H s 16 -2.913356 1 C py
101 2.640137 5 H s 49 2.153459 3 N s
110 -1.974588 6 H s 15 1.839813 1 C px
Vector 32 Occ=0.000000D+00 E= 2.391767D-01
MO Center= -6.8D-01, -3.6D-01, 1.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.199236 4 O s 14 -4.384653 1 C s
10 -4.182036 1 C s 83 2.811661 4 O px
130 -2.706067 8 H s 110 2.193833 6 H s
131 1.856739 8 H s 17 1.742203 1 C pz
54 1.419913 3 N px 85 -1.337337 4 O pz
Vector 33 Occ=0.000000D+00 E= 2.515377D-01
MO Center= 2.7D-01, -7.2D-02, 7.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -16.521865 3 N s 14 15.565173 1 C s
10 6.779341 1 C s 82 -3.992405 4 O s
120 3.973893 7 H s 33 -3.566086 2 H s
110 2.908643 6 H s 55 2.874058 3 N py
15 2.710378 1 C px 54 2.516514 3 N px
Vector 34 Occ=0.000000D+00 E= 2.578530D-01
MO Center= -4.7D-01, -3.5D-01, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 11.111952 3 N s 14 -9.525751 1 C s
16 -4.440278 1 C py 82 -3.730337 4 O s
130 3.467667 8 H s 101 2.818393 5 H s
84 2.686312 4 O py 54 -2.492766 3 N px
110 -2.339915 6 H s 56 1.993842 3 N pz
Vector 35 Occ=0.000000D+00 E= 2.640589D-01
MO Center= -8.3D-01, -1.9D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.187170 1 C s 85 2.886707 4 O pz
100 -2.521982 5 H s 15 2.316958 1 C px
110 -1.865618 6 H s 16 1.819792 1 C py
120 -1.773736 7 H s 131 1.690036 8 H s
56 -1.640366 3 N pz 130 1.511576 8 H s
Vector 36 Occ=0.000000D+00 E= 2.901670D-01
MO Center= 7.7D-02, -7.9D-02, 4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.460776 1 C s 53 -9.464421 3 N s
10 3.871521 1 C s 101 -2.743247 5 H s
33 -2.611837 2 H s 32 -2.368397 2 H s
100 -2.116155 5 H s 110 2.088550 6 H s
54 1.709843 3 N px 120 1.648871 7 H s
Vector 37 Occ=0.000000D+00 E= 3.344952D-01
MO Center= -7.1D-01, 2.5D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.879082 4 O s 14 -9.905284 1 C s
53 -4.795899 3 N s 10 -3.276304 1 C s
130 -2.752959 8 H s 83 2.643184 4 O px
101 2.531868 5 H s 120 2.461886 7 H s
78 -2.298132 4 O s 15 2.225322 1 C px
Vector 38 Occ=0.000000D+00 E= 4.351228D-01
MO Center= 9.6D-02, -1.2D-01, 8.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.648244 1 C s 16 3.710586 1 C py
14 3.146867 1 C s 101 -3.109346 5 H s
100 -2.915486 5 H s 33 2.063614 2 H s
53 -1.822059 3 N s 32 1.804565 2 H s
17 1.694494 1 C pz 6 -1.296849 1 C s
Vector 39 Occ=0.000000D+00 E= 4.679526D-01
MO Center= 4.0D-01, 4.4D-02, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.211872 1 C s 10 12.475057 1 C s
49 -4.907466 3 N s 82 -3.924579 4 O s
53 -3.479440 3 N s 6 -3.317043 1 C s
13 -3.168585 1 C pz 32 -3.030465 2 H s
56 -2.775933 3 N pz 33 -2.671299 2 H s
Vector 40 Occ=0.000000D+00 E= 4.998503D-01
MO Center= 8.1D-01, 2.7D-01, -2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.384455 6 H s 120 -3.152759 7 H s
55 -2.222940 3 N py 10 2.176203 1 C s
14 -2.127382 1 C s 12 -1.997651 1 C py
130 1.618147 8 H s 33 1.538641 2 H s
109 -1.527686 6 H s 49 1.319537 3 N s
Vector 41 Occ=0.000000D+00 E= 5.218763D-01
MO Center= -3.2D-01, -2.0D-01, 1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.502837 8 H s 10 3.632808 1 C s
100 -2.952297 5 H s 12 2.704882 1 C py
53 -1.648712 3 N s 129 -1.622131 8 H s
85 1.589926 4 O pz 32 1.463087 2 H s
13 1.340627 1 C pz 82 -1.280982 4 O s
Vector 42 Occ=0.000000D+00 E= 5.407886D-01
MO Center= 3.4D-01, -2.3D-01, 4.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.020187 1 C s 14 7.437458 1 C s
82 -4.581337 4 O s 53 -4.244186 3 N s
32 -3.698638 2 H s 6 -3.495750 1 C s
100 -3.291927 5 H s 120 2.500788 7 H s
11 -1.848303 1 C px 24 -1.810752 1 C dxx
Vector 43 Occ=0.000000D+00 E= 5.494530D-01
MO Center= 5.3D-01, -4.1D-01, 5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.226446 1 C s 53 -5.316697 3 N s
11 3.566514 1 C px 49 -3.140269 3 N s
6 -3.025280 1 C s 14 2.484359 1 C s
130 -2.371308 8 H s 32 -2.348214 2 H s
17 -2.167098 1 C pz 78 2.086882 4 O s
Vector 44 Occ=0.000000D+00 E= 5.659284D-01
MO Center= 1.4D-01, -1.5D-01, 2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.591198 3 N s 12 2.379822 1 C py
32 2.325646 2 H s 10 2.094035 1 C s
110 2.057851 6 H s 101 1.977632 5 H s
33 -1.937351 2 H s 100 -1.659798 5 H s
130 -1.659995 8 H s 11 -1.283599 1 C px
Vector 45 Occ=0.000000D+00 E= 5.942169D-01
MO Center= 2.7D-01, 3.9D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.212403 1 C s 14 5.908750 1 C s
49 5.608116 3 N s 53 5.011669 3 N s
120 -4.771495 7 H s 110 -4.701107 6 H s
82 -3.987613 4 O s 11 -2.587925 1 C px
56 -2.160196 3 N pz 100 -1.930019 5 H s
Vector 46 Occ=0.000000D+00 E= 6.074945D-01
MO Center= 5.0D-02, -1.1D-04, 6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.648563 1 C s 82 -4.290350 4 O s
11 -2.821238 1 C px 14 -2.197798 1 C s
130 1.976938 8 H s 6 -1.872176 1 C s
53 1.792713 3 N s 83 -1.765649 4 O px
78 -1.581165 4 O s 32 1.487014 2 H s
Vector 47 Occ=0.000000D+00 E= 6.322352D-01
MO Center= 3.6D-01, 1.5D-01, 8.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -3.470880 3 N s 10 3.377741 1 C s
14 3.264392 1 C s 110 1.705770 6 H s
130 -1.627772 8 H s 111 -1.491085 6 H s
51 -1.248193 3 N py 12 1.205812 1 C py
6 -0.987742 1 C s 82 0.951865 4 O s
Vector 48 Occ=0.000000D+00 E= 6.474049D-01
MO Center= 4.4D-01, 1.9D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.307543 1 C s 53 -7.039057 3 N s
49 3.027241 3 N s 10 2.327267 1 C s
12 1.946928 1 C py 54 1.848942 3 N px
33 -1.640416 2 H s 109 -1.579690 6 H s
130 -1.555346 8 H s 51 1.513704 3 N py
Vector 49 Occ=0.000000D+00 E= 6.659801D-01
MO Center= 3.1D-01, 2.4D-01, -5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.459137 1 C s 82 -6.542621 4 O s
49 3.650640 3 N s 14 3.321188 1 C s
6 -2.579884 1 C s 11 -2.367631 1 C px
83 -2.302057 4 O px 29 -1.795577 1 C dzz
130 1.514696 8 H s 51 -1.423045 3 N py
Vector 50 Occ=0.000000D+00 E= 6.962803D-01
MO Center= 2.8D-01, 1.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.771795 1 C s 6 -2.953878 1 C s
53 -2.620058 3 N s 27 -1.871805 1 C dyy
52 1.648465 3 N pz 29 -1.577045 1 C dzz
24 -1.385097 1 C dxx 49 -1.339191 3 N s
120 1.317107 7 H s 119 1.158901 7 H s
Vector 51 Occ=0.000000D+00 E= 7.439634D-01
MO Center= -7.0D-02, -2.5D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.032430 1 C s 53 -6.152596 3 N s
14 5.766088 1 C s 6 -2.687656 1 C s
82 -2.176337 4 O s 51 -1.754571 3 N py
29 -1.733084 1 C dzz 49 1.725575 3 N s
55 1.534071 3 N py 24 -1.400800 1 C dxx
Vector 52 Occ=0.000000D+00 E= 7.565938D-01
MO Center= 1.5D+00, 9.1D-01, -4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.104221 3 N s 14 -5.390547 1 C s
10 -5.236787 1 C s 49 -4.083233 3 N s
45 1.936970 3 N s 52 1.623653 3 N pz
51 -1.556756 3 N py 50 -1.542154 3 N px
32 1.337391 2 H s 11 -1.295905 1 C px
Vector 53 Occ=0.000000D+00 E= 8.087311D-01
MO Center= 5.2D-01, 1.7D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.826434 3 N s 49 -8.538066 3 N s
14 -7.855742 1 C s 10 3.792085 1 C s
52 -3.171428 3 N pz 45 2.980665 3 N s
78 -2.415637 4 O s 120 -2.016329 7 H s
15 -1.719268 1 C px 68 1.644582 3 N dzz
Vector 54 Occ=0.000000D+00 E= 8.438367D-01
MO Center= 2.6D-01, -1.7D-01, 1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.662586 1 C s 53 4.110684 3 N s
49 -2.841218 3 N s 51 2.469944 3 N py
14 -2.333729 1 C s 82 -2.162739 4 O s
109 -1.713150 6 H s 110 -1.473282 6 H s
6 -1.427537 1 C s 130 1.269025 8 H s
Vector 55 Occ=0.000000D+00 E= 8.499962D-01
MO Center= 2.3D-01, 9.3D-02, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.451336 1 C s 53 3.580359 3 N s
49 -2.975734 3 N s 82 -2.189047 4 O s
14 -1.488224 1 C s 52 -1.466828 3 N pz
6 -1.037896 1 C s 45 1.014113 3 N s
120 -1.018647 7 H s 81 -0.995852 4 O pz
Vector 56 Occ=0.000000D+00 E= 9.347955D-01
MO Center= 5.6D-02, 5.1D-02, -7.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.856751 3 N s 78 5.186118 4 O s
82 -2.906868 4 O s 10 -2.471104 1 C s
50 -2.243317 3 N px 129 -2.110116 8 H s
53 1.635592 3 N s 12 -1.579621 1 C py
81 -1.568059 4 O pz 45 -1.429878 3 N s
Vector 57 Occ=0.000000D+00 E= 9.600707D-01
MO Center= 1.4D-02, 5.1D-02, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.248414 1 C s 49 -5.956862 3 N s
50 2.701438 3 N px 14 2.292411 1 C s
13 -1.923300 1 C pz 81 -1.797637 4 O pz
129 -1.733418 8 H s 82 -1.690375 4 O s
109 1.613050 6 H s 80 -1.542766 4 O py
Vector 58 Occ=0.000000D+00 E= 1.008463D+00
MO Center= 4.5D-01, 3.4D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.000885 1 C s 49 -4.731558 3 N s
14 4.115450 1 C s 82 -3.620523 4 O s
119 2.393136 7 H s 78 2.367387 4 O s
13 -2.265618 1 C pz 6 -2.029982 1 C s
51 2.010873 3 N py 52 1.877929 3 N pz
Vector 59 Occ=0.000000D+00 E= 1.020732D+00
MO Center= 1.9D-01, 1.7D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.438843 1 C s 10 2.960266 1 C s
82 -2.796308 4 O s 78 2.713206 4 O s
12 2.172220 1 C py 51 -1.980774 3 N py
6 -1.804604 1 C s 49 -1.696894 3 N s
109 1.625972 6 H s 24 -1.151783 1 C dxx
Vector 60 Occ=0.000000D+00 E= 1.035558D+00
MO Center= -1.1D+00, -2.8D-01, -2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 6.171292 4 O s 14 -5.390835 1 C s
11 2.658079 1 C px 49 -2.653085 3 N s
78 -2.422219 4 O s 79 1.949072 4 O px
10 -1.791697 1 C s 53 -1.577065 3 N s
74 1.357537 4 O s 28 -1.300322 1 C dyz
Vector 61 Occ=0.000000D+00 E= 1.089674D+00
MO Center= -8.1D-01, -5.5D-01, 4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.375540 4 O s 82 -2.855044 4 O s
14 1.928937 1 C s 81 1.905872 4 O pz
74 -1.661521 4 O s 11 1.349144 1 C px
10 -1.208650 1 C s 15 -1.056296 1 C px
79 1.040503 4 O px 85 -0.837258 4 O pz
Vector 62 Occ=0.000000D+00 E= 1.145121D+00
MO Center= -3.6D-01, -6.0D-02, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.911008 1 C s 82 -2.559277 4 O s
78 1.950001 4 O s 10 1.926010 1 C s
53 -1.904865 3 N s 16 1.642161 1 C py
101 -1.473176 5 H s 80 1.257914 4 O py
26 -1.247388 1 C dxz 49 -1.252950 3 N s
Vector 63 Occ=0.000000D+00 E= 1.151676D+00
MO Center= -1.9D-01, -4.1D-02, 2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.465934 4 O s 11 4.458853 1 C px
10 -2.781608 1 C s 79 2.029553 4 O px
80 1.366879 4 O py 74 -1.335040 4 O s
53 -1.310368 3 N s 52 -1.237346 3 N pz
100 1.150396 5 H s 14 1.006967 1 C s
Vector 64 Occ=0.000000D+00 E= 1.161270D+00
MO Center= -1.4D-01, -7.4D-02, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.261200 1 C s 31 2.628984 2 H s
12 2.300361 1 C py 14 2.276913 1 C s
49 -2.194718 3 N s 33 -2.067861 2 H s
16 -2.043714 1 C py 25 1.816123 1 C dxy
27 -1.776927 1 C dyy 6 -1.670648 1 C s
Vector 65 Occ=0.000000D+00 E= 1.192506D+00
MO Center= -2.6D-02, -1.8D-01, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.038609 1 C s 78 -5.027649 4 O s
14 3.890061 1 C s 13 -2.940819 1 C pz
99 2.727421 5 H s 12 -2.698062 1 C py
129 2.460500 8 H s 6 -2.341881 1 C s
27 -2.126087 1 C dyy 82 -2.041826 4 O s
Vector 66 Occ=0.000000D+00 E= 1.224007D+00
MO Center= 3.1D-01, -4.4D-02, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.111977 1 C s 53 -3.010350 3 N s
12 2.147109 1 C py 25 1.859483 1 C dxy
52 -1.593275 3 N pz 100 -1.580906 5 H s
10 1.536232 1 C s 49 1.342572 3 N s
31 1.287332 2 H s 29 -1.061546 1 C dzz
Vector 67 Occ=0.000000D+00 E= 1.254221D+00
MO Center= 3.3D-01, -5.7D-02, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.102818 3 N s 78 -2.947224 4 O s
49 2.631937 3 N s 26 2.320930 1 C dxz
110 -2.142259 6 H s 11 -1.990727 1 C px
13 1.476471 1 C pz 119 -1.333851 7 H s
129 1.224000 8 H s 14 -1.157555 1 C s
Vector 68 Occ=0.000000D+00 E= 1.303574D+00
MO Center= 4.8D-01, -9.4D-02, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.556497 3 N s 53 3.728123 3 N s
13 2.870220 1 C pz 82 -2.762025 4 O s
120 -2.653874 7 H s 109 -1.995909 6 H s
14 -1.806457 1 C s 78 1.749882 4 O s
130 1.746051 8 H s 52 -1.636993 3 N pz
Vector 69 Occ=0.000000D+00 E= 1.333258D+00
MO Center= -1.1D-01, -4.0D-01, 2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.709661 4 O s 11 2.663802 1 C px
78 2.068420 4 O s 130 -1.759868 8 H s
13 1.694137 1 C pz 28 -1.601365 1 C dyz
53 -1.600032 3 N s 83 1.120290 4 O px
39 -1.013026 2 H pz 52 -0.903574 3 N pz
Vector 70 Occ=0.000000D+00 E= 1.354883D+00
MO Center= 4.1D-01, 5.9D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.711157 3 N s 110 -2.207616 6 H s
13 1.938462 1 C pz 78 1.933080 4 O s
53 1.481409 3 N s 100 -1.468044 5 H s
116 1.393713 6 H py 82 -1.244986 4 O s
32 1.178647 2 H s 109 -1.176835 6 H s
Vector 71 Occ=0.000000D+00 E= 1.414469D+00
MO Center= -1.3D-01, -4.8D-01, 2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -2.999242 1 C py 10 2.915290 1 C s
32 -2.535309 2 H s 31 -2.348193 2 H s
99 2.155529 5 H s 78 2.087745 4 O s
130 -2.047836 8 H s 100 1.967709 5 H s
14 1.737490 1 C s 29 -1.593732 1 C dzz
Vector 72 Occ=0.000000D+00 E= 1.425689D+00
MO Center= -3.0D-01, -2.5D-01, -1.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.929007 5 H s 130 2.112267 8 H s
28 -1.933104 1 C dyz 107 -1.502324 5 H pz
29 -1.488316 1 C dzz 14 -1.386892 1 C s
12 -1.363578 1 C py 6 -1.205133 1 C s
100 1.207069 5 H s 49 1.193352 3 N s
Vector 73 Occ=0.000000D+00 E= 1.457195D+00
MO Center= 2.2D-01, -2.2D-01, 6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.899270 1 C s 6 -6.230952 1 C s
31 4.241065 2 H s 27 -4.187525 1 C dyy
29 -3.669061 1 C dzz 99 3.336942 5 H s
24 -2.821036 1 C dxx 13 -2.570990 1 C pz
38 2.476385 2 H py 82 -2.002989 4 O s
Vector 74 Occ=0.000000D+00 E= 1.520260D+00
MO Center= 5.7D-01, 2.6D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.159569 1 C s 49 6.707007 3 N s
6 -4.164885 1 C s 14 3.819539 1 C s
29 -3.269646 1 C dzz 24 -3.108309 1 C dxx
120 -3.097550 7 H s 110 -2.885237 6 H s
82 -2.791382 4 O s 27 -2.078364 1 C dyy
Vector 75 Occ=0.000000D+00 E= 1.533012D+00
MO Center= 1.9D-01, 2.6D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.093866 1 C s 6 -5.972657 1 C s
53 -5.832199 3 N s 14 5.553975 1 C s
24 -5.399318 1 C dxx 27 -5.266997 1 C dyy
29 -4.656800 1 C dzz 82 -3.630976 4 O s
100 -2.219101 5 H s 32 -2.167809 2 H s
Vector 76 Occ=0.000000D+00 E= 1.625366D+00
MO Center= 4.3D-01, 4.0D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.360836 3 N s 119 -2.454587 7 H s
10 -2.334724 1 C s 109 -2.218515 6 H s
65 -1.658834 3 N dxz 115 -1.054796 6 H px
12 -1.035046 1 C py 26 1.036397 1 C dxz
127 -1.033463 7 H pz 63 -0.962196 3 N dxx
Vector 77 Occ=0.000000D+00 E= 1.648370D+00
MO Center= 7.3D-01, 4.7D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.169359 1 C s 6 -2.914820 1 C s
14 2.671705 1 C s 29 -2.125940 1 C dzz
27 -2.062040 1 C dyy 53 -2.009610 3 N s
13 -1.862413 1 C pz 67 1.696629 3 N dyz
82 -1.647683 4 O s 31 1.544207 2 H s
Vector 78 Occ=0.000000D+00 E= 1.662220D+00
MO Center= 5.3D-01, 2.2D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.194351 1 C s 99 2.184666 5 H s
51 -2.095590 3 N py 28 -2.041895 1 C dyz
78 -1.951721 4 O s 29 -1.711997 1 C dzz
64 1.716971 3 N dxy 26 1.702440 1 C dxz
14 1.629458 1 C s 82 -1.396546 4 O s
Vector 79 Occ=0.000000D+00 E= 1.789186D+00
MO Center= 7.0D-01, 4.4D-01, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.109993 7 H s 52 4.148351 3 N pz
67 -2.734053 3 N dyz 50 -2.125731 3 N px
10 -2.067877 1 C s 127 1.872610 7 H pz
49 1.789406 3 N s 68 -1.740030 3 N dzz
45 -1.424785 3 N s 53 -1.374504 3 N s
Vector 80 Occ=0.000000D+00 E= 1.823199D+00
MO Center= 7.4D-01, 3.9D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.193769 6 H s 51 -4.407554 3 N py
10 -3.606677 1 C s 64 2.738733 3 N dxy
116 -2.154625 6 H py 52 2.037642 3 N pz
49 1.951410 3 N s 65 -1.792207 3 N dxz
66 -1.589426 3 N dyy 45 -1.448584 3 N s
Vector 81 Occ=0.000000D+00 E= 1.885312D+00
MO Center= -7.4D-01, -2.7D-01, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.819386 3 N s 14 1.763864 1 C s
119 -1.524328 7 H s 31 1.142490 2 H s
109 1.057411 6 H s 27 -0.961415 1 C dyy
96 0.927401 4 O dyz 67 0.917950 3 N dyz
78 0.895526 4 O s 110 0.872523 6 H s
Vector 82 Occ=0.000000D+00 E= 2.072490D+00
MO Center= -5.0D-01, -2.7D-01, -2.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.556638 4 O s 49 -2.571159 3 N s
109 2.286516 6 H s 129 -2.034693 8 H s
10 1.906041 1 C s 26 -1.786831 1 C dxz
79 1.734140 4 O px 6 -1.501503 1 C s
81 -1.418673 4 O pz 29 -1.282935 1 C dzz
Vector 83 Occ=0.000000D+00 E= 2.117389D+00
MO Center= -1.9D-01, -8.6D-02, 3.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.578620 3 N s 14 2.365813 1 C s
25 -2.168427 1 C dxy 119 -1.791538 7 H s
63 -1.376948 3 N dxx 93 -1.346286 4 O dxy
129 1.160091 8 H s 81 1.098454 4 O pz
53 -1.089186 3 N s 94 1.094408 4 O dxz
Vector 84 Occ=0.000000D+00 E= 2.164150D+00
MO Center= 1.9D-01, 8.6D-02, 3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.385375 3 N s 49 -4.796344 3 N s
119 -3.166006 7 H s 10 3.139640 1 C s
68 3.123161 3 N dzz 14 -3.068354 1 C s
78 -3.004510 4 O s 66 2.665188 3 N dyy
45 2.641760 3 N s 63 2.365093 3 N dxx
Vector 85 Occ=0.000000D+00 E= 2.220217D+00
MO Center= 1.1D-01, 7.4D-02, -6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.695744 4 O s 66 2.718059 3 N dyy
68 2.599972 3 N dzz 109 -2.472192 6 H s
49 -2.200831 3 N s 24 -2.044508 1 C dxx
14 -2.007257 1 C s 119 -1.922740 7 H s
10 -1.910953 1 C s 45 1.900776 3 N s
Vector 86 Occ=0.000000D+00 E= 2.308125D+00
MO Center= -9.1D-01, -4.5D-01, -6.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.782877 8 H s 78 7.353797 4 O s
81 -3.175486 4 O pz 137 -2.648136 8 H pz
80 -2.243227 4 O py 96 2.205971 4 O dyz
10 1.751195 1 C s 136 -1.676175 8 H py
79 1.454923 4 O px 24 -1.424808 1 C dxx
Vector 87 Occ=0.000000D+00 E= 2.575545D+00
MO Center= -7.4D-02, -3.4D-02, -7.3D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391086 5 H s 31 -2.100537 2 H s
78 2.064669 4 O s 10 1.739030 1 C s
109 -1.673857 6 H s 12 -1.560728 1 C py
14 1.252742 1 C s 129 -1.231627 8 H s
81 -1.199493 4 O pz 13 -1.154824 1 C pz
Vector 88 Occ=0.000000D+00 E= 2.685999D+00
MO Center= -1.7D-01, -2.2D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.125465 3 N s 14 3.058403 1 C s
119 -2.156478 7 H s 129 1.663919 8 H s
53 -1.553728 3 N s 82 -1.549588 4 O s
78 1.536344 4 O s 92 -1.282346 4 O dxx
130 -0.999359 8 H s 99 -0.903698 5 H s
Vector 89 Occ=0.000000D+00 E= 2.812996D+00
MO Center= 1.9D-01, 6.9D-03, 6.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.076457 1 C s 99 3.995361 5 H s
10 -3.250130 1 C s 31 3.184703 2 H s
78 2.144708 4 O s 109 1.946653 6 H s
6 -1.678462 1 C s 53 -1.240704 3 N s
98 -1.217106 5 H s 52 1.195469 3 N pz
Vector 90 Occ=0.000000D+00 E= 2.874827D+00
MO Center= 5.2D-01, 4.1D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.609134 3 N s 119 -3.591965 7 H s
53 -3.563032 3 N s 109 -3.456600 6 H s
99 2.362961 5 H s 10 -1.859529 1 C s
31 1.854357 2 H s 6 -1.729233 1 C s
14 1.638155 1 C s 50 -1.375661 3 N px
Vector 91 Occ=0.000000D+00 E= 2.929769D+00
MO Center= 3.9D-01, -2.7D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.937050 2 H s 14 2.588058 1 C s
99 -2.481049 5 H s 49 2.047601 3 N s
12 1.887531 1 C py 78 1.655600 4 O s
109 -1.605846 6 H s 119 1.460986 7 H s
13 1.293762 1 C pz 11 -1.278444 1 C px
Vector 92 Occ=0.000000D+00 E= 3.144625D+00
MO Center= -5.3D-01, -1.9D-01, 2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.035595 4 O s 82 -3.657150 4 O s
14 3.630051 1 C s 99 2.012130 5 H s
97 -1.955738 4 O dzz 95 -1.791269 4 O dyy
92 -1.562053 4 O dxx 130 1.187465 8 H s
101 -1.105151 5 H s 74 -0.925404 4 O s
Vector 93 Occ=0.000000D+00 E= 3.230643D+00
MO Center= 2.9D-01, -2.2D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.494494 4 O s 31 -1.395409 2 H s
10 -1.300465 1 C s 53 1.292449 3 N s
14 -1.220614 1 C s 25 -1.160264 1 C dxy
82 -0.999422 4 O s 19 0.968255 1 C dxy
12 -0.875168 1 C py 119 0.809420 7 H s
Vector 94 Occ=0.000000D+00 E= 3.315240D+00
MO Center= -1.6D-01, -9.4D-02, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.180770 4 O s 82 -2.280291 4 O s
129 -1.838384 8 H s 97 -1.232862 4 O dzz
10 1.164889 1 C s 95 -1.149485 4 O dyy
109 1.138814 6 H s 49 -1.103913 3 N s
28 1.075411 1 C dyz 22 -1.068892 1 C dyz
Vector 95 Occ=0.000000D+00 E= 3.382523D+00
MO Center= 1.5D-01, -1.6D-01, 4.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.908456 3 N s 78 -2.320110 4 O s
26 1.841263 1 C dxz 11 -1.801677 1 C px
10 -1.640806 1 C s 25 -1.441039 1 C dxy
12 -1.244689 1 C py 7 -1.212024 1 C px
52 1.217371 3 N pz 8 -1.111939 1 C py
Vector 96 Occ=0.000000D+00 E= 3.425670D+00
MO Center= 1.2D-01, -1.0D-01, 4.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.481663 4 O s 49 -2.967544 3 N s
11 1.882278 1 C px 26 -1.666151 1 C dxz
7 1.560293 1 C px 79 1.461079 4 O px
25 -1.284159 1 C dxy 28 -1.158571 1 C dyz
119 1.042739 7 H s 14 0.930965 1 C s
Vector 97 Occ=0.000000D+00 E= 3.459481D+00
MO Center= 1.8D-01, -1.1D-01, 4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.542323 3 N s 78 -1.787066 4 O s
24 1.316555 1 C dxx 109 -1.268864 6 H s
50 -1.028476 3 N px 25 -0.951403 1 C dxy
28 0.883755 1 C dyz 14 -0.806498 1 C s
18 -0.795933 1 C dxx 11 -0.765565 1 C px
Vector 98 Occ=0.000000D+00 E= 3.516137D+00
MO Center= 2.7D-01, -3.3D-02, 3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.580301 3 N s 10 -3.470083 1 C s
31 -3.183763 2 H s 99 -2.975039 5 H s
9 2.811513 1 C pz 13 2.593555 1 C pz
78 2.451702 4 O s 6 2.199888 1 C s
27 2.197454 1 C dyy 50 -2.102247 3 N px
Vector 99 Occ=0.000000D+00 E= 3.567131D+00
MO Center= 1.1D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.840442 2 H s 8 2.474623 1 C py
99 -2.383476 5 H s 28 1.727008 1 C dyz
7 -1.625770 1 C px 12 1.484943 1 C py
38 1.291695 2 H py 27 -1.104937 1 C dyy
107 1.024046 5 H pz 4 -0.964012 1 C py
Vector 100 Occ=0.000000D+00 E= 3.638321D+00
MO Center= -1.2D-01, -1.6D-01, 3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.410165 3 N s 79 -1.371698 4 O px
99 1.250201 5 H s 129 1.237768 8 H s
9 -1.216808 1 C pz 10 -1.160558 1 C s
28 -1.040795 1 C dyz 109 -1.034100 6 H s
8 -0.996454 1 C py 20 0.993551 1 C dxz
Vector 101 Occ=0.000000D+00 E= 3.775760D+00
MO Center= 7.9D-01, 5.6D-01, -5.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.934166 6 H s 25 0.925774 1 C dxy
120 -0.873241 7 H s 28 0.755417 1 C dyz
99 -0.756912 5 H s 127 -0.749141 7 H pz
31 0.714654 2 H s 124 0.684211 7 H pz
8 0.609269 1 C py 67 -0.611681 3 N dyz
Vector 102 Occ=0.000000D+00 E= 3.798149D+00
MO Center= -4.0D-01, -1.4D-01, -5.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.512251 1 C s 26 0.899491 1 C dxz
14 0.884442 1 C s 133 -0.825962 8 H py
12 -0.569405 1 C py 6 -0.524339 1 C s
114 -0.509871 6 H pz 134 0.502854 8 H pz
120 -0.486713 7 H s 29 -0.478731 1 C dzz
Vector 103 Occ=0.000000D+00 E= 3.849396D+00
MO Center= 9.5D-01, 2.1D-01, -7.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.675990 3 N s 109 -2.011367 6 H s
78 -1.656769 4 O s 10 1.447668 1 C s
11 -1.346699 1 C px 53 1.210023 3 N s
50 -1.083331 3 N px 122 -0.844029 7 H px
26 0.812922 1 C dxz 82 -0.794315 4 O s
Vector 104 Occ=0.000000D+00 E= 3.879587D+00
MO Center= 1.8D-01, 4.1D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.262020 3 N s 119 -1.938976 7 H s
53 1.921028 3 N s 78 -0.959054 4 O s
51 -0.939973 3 N py 12 -0.934256 1 C py
11 -0.922402 1 C px 10 0.904037 1 C s
25 -0.816195 1 C dxy 116 0.813407 6 H py
Vector 105 Occ=0.000000D+00 E= 3.924760D+00
MO Center= 3.0D-01, 1.2D-01, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.567061 1 C s 49 1.253521 3 N s
110 -1.028736 6 H s 14 0.977979 1 C s
24 -0.878345 1 C dxx 6 -0.828142 1 C s
116 0.755376 6 H py 119 -0.689342 7 H s
25 0.679516 1 C dxy 109 -0.660391 6 H s
Vector 106 Occ=0.000000D+00 E= 3.940217D+00
MO Center= 6.4D-01, 1.9D-01, -3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.497401 3 N s 120 -1.282534 7 H s
53 1.262128 3 N s 26 -0.903359 1 C dxz
110 -0.707782 6 H s 78 0.702678 4 O s
127 -0.626098 7 H pz 25 -0.622432 1 C dxy
82 -0.608598 4 O s 124 0.580018 7 H pz
Vector 107 Occ=0.000000D+00 E= 3.965998D+00
MO Center= 4.0D-01, 2.1D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.608242 1 C py 32 0.941934 2 H s
11 -0.862686 1 C px 13 0.755925 1 C pz
100 -0.747131 5 H s 51 -0.698402 3 N py
106 -0.687820 5 H py 39 -0.633473 2 H pz
110 -0.631216 6 H s 49 0.625427 3 N s
Vector 108 Occ=0.000000D+00 E= 4.001817D+00
MO Center= 6.7D-01, 7.2D-01, -4.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.861438 1 C s 6 -1.572805 1 C s
52 1.070968 3 N pz 24 -1.050227 1 C dxx
31 0.920790 2 H s 7 -0.902176 1 C px
14 0.891024 1 C s 67 -0.863551 3 N dyz
27 -0.765640 1 C dyy 114 0.764138 6 H pz
Vector 109 Occ=0.000000D+00 E= 4.037477D+00
MO Center= 3.1D-01, 1.7D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.925222 5 H s 31 -1.565230 2 H s
12 -1.321129 1 C py 8 -1.282852 1 C py
28 -1.200663 1 C dyz 11 0.886791 1 C px
9 -0.809243 1 C pz 13 -0.808196 1 C pz
78 -0.759339 4 O s 25 -0.618109 1 C dxy
Vector 110 Occ=0.000000D+00 E= 4.108811D+00
MO Center= 1.1D-01, -4.0D-01, 1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.866835 3 N s 132 -0.647621 8 H px
26 -0.636997 1 C dxz 129 -0.625192 8 H s
119 0.616469 7 H s 78 0.571772 4 O s
99 -0.528658 5 H s 28 0.510026 1 C dyz
82 -0.508456 4 O s 14 -0.504192 1 C s
Vector 111 Occ=0.000000D+00 E= 4.116323D+00
MO Center= 2.3D-01, -2.9D-01, 6.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.418026 1 C px 10 -1.071483 1 C s
109 -1.014525 6 H s 14 -0.959357 1 C s
119 -0.869323 7 H s 52 -0.820129 3 N pz
12 0.798350 1 C py 105 -0.796314 5 H px
34 0.759131 2 H px 6 0.721332 1 C s
Vector 112 Occ=0.000000D+00 E= 4.179481D+00
MO Center= 2.9D-02, -4.2D-01, 2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.136052 1 C s 13 -1.905162 1 C pz
6 -1.611024 1 C s 78 -1.261575 4 O s
29 -1.089235 1 C dzz 99 0.978176 5 H s
39 0.898550 2 H pz 24 -0.827155 1 C dxx
14 0.803651 1 C s 119 -0.767091 7 H s
Vector 113 Occ=0.000000D+00 E= 4.258768D+00
MO Center= -8.2D-01, -6.0D-01, -2.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.829816 4 O s 130 -1.623426 8 H s
14 1.127282 1 C s 49 0.984618 3 N s
134 0.962870 8 H pz 96 -0.897911 4 O dyz
10 -0.826100 1 C s 97 -0.805800 4 O dzz
129 0.797921 8 H s 53 -0.651877 3 N s
Vector 114 Occ=0.000000D+00 E= 4.378129D+00
MO Center= 4.6D-01, 2.2D-01, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.078170 1 C s 49 -1.425293 3 N s
53 -1.191994 3 N s 46 -1.107803 3 N px
45 0.977696 3 N s 14 0.920865 1 C s
66 0.850772 3 N dyy 99 -0.792906 5 H s
109 -0.780434 6 H s 68 0.775028 3 N dzz
Vector 115 Occ=0.000000D+00 E= 4.533825D+00
MO Center= 5.4D-01, 2.0D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.516107 7 H s 10 -1.352716 1 C s
109 1.357127 6 H s 48 1.216319 3 N pz
45 -1.204049 3 N s 66 -1.021194 3 N dyy
14 1.012907 1 C s 68 -0.917240 3 N dzz
13 0.786583 1 C pz 100 -0.746213 5 H s
Vector 116 Occ=0.000000D+00 E= 4.930687D+00
MO Center= 8.3D-01, 4.4D-01, -1.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.233376 7 H s 109 2.174439 6 H s
47 -1.820872 3 N py 67 1.702239 3 N dyz
51 -1.182306 3 N py 68 1.041619 3 N dzz
65 -0.904401 3 N dxz 66 -0.907208 3 N dyy
43 0.886697 3 N py 48 -0.886927 3 N pz
Vector 117 Occ=0.000000D+00 E= 5.049775D+00
MO Center= -2.0D-01, 4.6D-03, -1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.196642 3 N dyz 76 -0.972959 4 O py
6 0.944440 1 C s 49 -0.908839 3 N s
61 -0.899546 3 N dyz 72 0.789117 4 O py
24 0.726699 1 C dxx 80 0.662120 4 O py
77 0.627416 4 O pz 64 -0.596337 3 N dxy
Vector 118 Occ=0.000000D+00 E= 5.059900D+00
MO Center= 3.1D-01, 1.7D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.635831 6 H s 64 1.551211 3 N dxy
48 1.161042 3 N pz 47 -1.107839 3 N py
52 0.975376 3 N pz 78 0.945203 4 O s
119 0.942606 7 H s 67 -0.893252 3 N dyz
6 -0.858682 1 C s 51 -0.856015 3 N py
Vector 119 Occ=0.000000D+00 E= 5.144419D+00
MO Center= 9.8D-01, 5.8D-01, -2.7D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.769737 3 N s 65 -1.598121 3 N dxz
109 1.474687 6 H s 59 1.459683 3 N dxz
6 -1.444001 1 C s 51 -1.397810 3 N py
64 1.388881 3 N dxy 52 1.152118 3 N pz
99 1.081170 5 H s 29 -0.936682 1 C dzz
Vector 120 Occ=0.000000D+00 E= 5.146200D+00
MO Center= 6.7D-01, 2.7D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.147173 7 H s 67 -1.710593 3 N dyz
31 1.542563 2 H s 109 -1.346139 6 H s
52 1.245902 3 N pz 99 -1.061589 5 H s
8 0.943378 1 C py 68 -0.901621 3 N dzz
78 0.886424 4 O s 28 0.879704 1 C dyz
Vector 121 Occ=0.000000D+00 E= 5.176210D+00
MO Center= 7.7D-01, 3.2D-01, -1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -0.928295 3 N dxy 8 0.896152 1 C py
63 -0.873580 3 N dxx 49 0.794848 3 N s
57 0.791850 3 N dxx 51 -0.782164 3 N py
64 0.711675 3 N dxy 119 -0.612223 7 H s
65 0.607527 3 N dxz 66 0.572627 3 N dyy
Vector 122 Occ=0.000000D+00 E= 5.197314D+00
MO Center= 4.5D-01, 3.3D-01, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.087267 3 N s 61 0.881564 3 N dyz
64 -0.819912 3 N dxy 9 -0.794205 1 C pz
119 -0.721413 7 H s 99 0.690821 5 H s
48 -0.681994 3 N pz 7 0.671312 1 C px
68 0.646193 3 N dzz 59 0.637845 3 N dxz
Vector 123 Occ=0.000000D+00 E= 5.431741D+00
MO Center= -1.4D-01, 4.1D-03, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.236751 1 C s 75 1.249071 4 O px
71 -0.916303 4 O px 58 0.853201 3 N dxy
52 -0.822427 3 N pz 49 0.676940 3 N s
119 -0.676324 7 H s 109 -0.666051 6 H s
82 -0.646453 4 O s 120 -0.632213 7 H s
Vector 124 Occ=0.000000D+00 E= 5.644165D+00
MO Center= 2.2D-01, 2.3D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.334611 3 N s 58 1.096038 3 N dxy
75 -1.075466 4 O px 10 -0.796085 1 C s
53 0.770009 3 N s 7 -0.739749 1 C px
71 0.741324 4 O px 64 -0.705967 3 N dxy
26 0.636288 1 C dxz 119 -0.571431 7 H s
Vector 125 Occ=0.000000D+00 E= 5.913564D+00
MO Center= 9.0D-01, 6.5D-01, -4.9D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.105367 3 N dyz 47 -0.740176 3 N py
62 0.642649 3 N dzz 124 -0.641034 7 H pz
113 -0.609411 6 H py 59 -0.548573 3 N dxz
60 -0.541508 3 N dyy 120 0.532663 7 H s
110 -0.507074 6 H s 129 0.497608 8 H s
Vector 126 Occ=0.000000D+00 E= 5.983629D+00
MO Center= -9.9D-01, -4.9D-01, -1.7D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.966532 8 H s 77 1.724752 4 O pz
96 -1.237283 4 O dyz 76 1.067233 4 O py
73 -1.009033 4 O pz 97 -0.953070 4 O dzz
10 -0.873654 1 C s 134 0.745053 8 H pz
72 -0.624395 4 O py 137 0.623089 8 H pz
Vector 127 Occ=0.000000D+00 E= 6.931703D+00
MO Center= -1.2D+00, -4.6D-01, -2.7D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.890477 4 O dyz 91 -0.877159 4 O dzz
89 0.855317 4 O dyy 97 0.557183 4 O dzz
96 -0.540665 4 O dyz 95 -0.523934 4 O dyy
53 0.472771 3 N s 14 -0.461659 1 C s
87 -0.366903 4 O dxy 49 -0.314502 3 N s
Vector 128 Occ=0.000000D+00 E= 7.044458D+00
MO Center= -1.1D+00, -4.5D-01, -2.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.654832 4 O dxy 93 -1.141101 4 O dxy
88 -1.048331 4 O dxz 49 0.920640 3 N s
94 0.713499 4 O dxz 10 0.688710 1 C s
14 0.675888 1 C s 27 -0.551592 1 C dyy
119 -0.550908 7 H s 6 -0.474998 1 C s
Vector 129 Occ=0.000000D+00 E= 7.108553D+00
MO Center= -1.2D+00, -4.6D-01, -2.7D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.729613 4 O s 49 -1.292088 3 N s
129 -1.140722 8 H s 88 1.123523 4 O dxz
10 0.983411 1 C s 79 0.850724 4 O px
86 -0.829937 4 O dxx 94 -0.813081 4 O dxz
87 0.721075 4 O dxy 81 -0.670855 4 O pz
Vector 130 Occ=0.000000D+00 E= 7.252039D+00
MO Center= -1.2D+00, -4.6D-01, -3.4D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.477930 4 O s 6 -1.319781 1 C s
90 -1.282334 4 O dyz 79 1.270416 4 O px
53 -1.120616 3 N s 88 -1.082741 4 O dxz
94 1.087361 4 O dxz 24 -0.897228 1 C dxx
96 0.885136 4 O dyz 129 -0.857384 8 H s
Vector 131 Occ=0.000000D+00 E= 7.503050D+00
MO Center= -1.2D+00, -4.7D-01, -4.3D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.037234 8 H s 81 1.457675 4 O pz
90 1.206565 4 O dyz 78 -1.083014 4 O s
96 -1.061755 4 O dyz 80 0.914582 4 O py
137 0.849446 8 H pz 10 -0.828476 1 C s
88 -0.764259 4 O dxz 94 0.763235 4 O dxz
Vector 132 Occ=0.000000D+00 E= 8.816279D+00
MO Center= 1.3D-01, -1.6D-01, 5.1D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.704987 1 C s 6 5.851840 1 C s
18 -3.202476 1 C dxx 21 -3.210389 1 C dyy
23 -3.209963 1 C dzz 24 -2.978506 1 C dxx
27 -2.970173 1 C dyy 29 -2.933245 1 C dzz
14 2.091077 1 C s 2 -1.813834 1 C s
Vector 133 Occ=0.000000D+00 E= 1.278101D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.962463 3 N s 49 5.469648 3 N s
57 -3.245133 3 N dxx 60 -3.210855 3 N dyy
62 -3.216347 3 N dzz 66 -2.559456 3 N dyy
68 -2.557317 3 N dzz 63 -2.491820 3 N dxx
53 -2.080781 3 N s 14 1.874578 1 C s
Vector 134 Occ=0.000000D+00 E= 1.766562D+01
MO Center= -1.2D+00, -4.6D-01, -1.8D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.911022 4 O s 78 5.366379 4 O s
86 -3.312984 4 O dxx 89 -3.315403 4 O dyy
91 -3.300509 4 O dzz 92 -2.617364 4 O dxx
95 -2.585832 4 O dyy 97 -2.582735 4 O dzz
82 -2.408374 4 O s 14 2.069979 1 C s
Vector 135 Occ=0.000000D+00 E= 3.539469D+01
MO Center= 1.4D-01, -1.6D-01, 5.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.500648 1 C s 6 5.257503 1 C s
2 -4.559390 1 C s 27 -3.152451 1 C dyy
29 -3.167863 1 C dzz 24 -3.110285 1 C dxx
18 -2.791985 1 C dxx 21 -2.804428 1 C dyy
23 -2.802738 1 C dzz 1 2.550642 1 C s
Vector 136 Occ=0.000000D+00 E= 5.053351D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.119813 3 N s 45 5.287045 3 N s
41 -4.435916 3 N s 66 -2.699130 3 N dyy
68 -2.700675 3 N dzz 53 -2.651251 3 N s
40 2.635650 3 N s 63 -2.642584 3 N dxx
57 -2.588760 3 N dxx 60 -2.554262 3 N dyy
Vector 137 Occ=0.000000D+00 E= 6.686841D+01
MO Center= -1.2D+00, -4.6D-01, -2.0D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.461726 4 O s 78 5.230139 4 O s
70 -4.318364 4 O s 69 2.708581 4 O s
82 -2.568091 4 O s 92 -2.345522 4 O dxx
86 -2.324513 4 O dxx 89 -2.329818 4 O dyy
91 -2.319235 4 O dzz 95 -2.303002 4 O dyy
center of mass
--------------
x = -0.05907028 y = -0.01505125 z = 0.03163866
moments of inertia (a.u.)
------------------
83.913802825039 -67.107917854517 13.649362794516
-67.107917854517 177.502308336778 14.558107571625
13.649362794516 14.558107571625 193.229165910427
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.252260 0.193704 0.193704 -0.135147
1 0 1 0 -0.180652 0.087026 0.087026 -0.354705
1 0 0 1 -0.536571 -0.460521 -0.460521 0.384472
2 2 0 0 -18.958140 -48.279513 -48.279513 77.600886
2 1 1 0 -1.136913 -18.522739 -18.522739 35.908566
2 1 0 1 -0.162644 3.838258 3.838258 -7.839160
2 0 2 0 -12.943124 -23.005615 -23.005615 33.068106
2 0 1 1 0.863084 4.480878 4.480878 -8.098672
2 0 0 2 -12.325457 -19.069394 -19.069394 25.813332
Line search:
step= 1.00 grad=-1.8D-02 hess= 9.6D-03 energy= -171.151165 mode=accept
new step= 1.00 predicted energy= -171.151165
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.13479015 -0.15657145 0.50979614
2 H 1.0000 0.63439640 -1.09623255 0.73525308
3 N 7.0000 1.02300723 0.63369261 -0.32246097
4 O 8.0000 -1.17353064 -0.46095969 -0.02670309
5 H 1.0000 -0.06313874 0.39051572 1.42303877
6 H 1.0000 0.57894312 1.52045767 -0.53628439
7 H 1.0000 1.22025967 0.14534386 -1.18942438
8 H 1.0000 -1.02352336 -0.95652847 -0.81705440
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 81.7677059650
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1351465498 -0.3547048846 0.3844723930
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
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 : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 44.3
Time prior to 1st pass: 44.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255214
Stack Space remaining (MW): 62.26 62258252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -171.1511654711 -2.53D+02 3.89D-07 3.21D-09 46.2
d= 0,ls=0.0,diis 2 -171.1511654707 3.31D-10 2.19D-07 6.77D-09 48.1
Total DFT energy = -171.151165470722
One electron energy = -394.314421049286
Coulomb energy = 164.219620113331
Exchange-Corr. energy = -22.824070499721
Nuclear repulsion energy = 81.767705964955
Numeric. integr. density = 25.999999328676
Total iterative time = 3.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913158D+01
MO Center= -1.2D+00, -4.6D-01, -2.7D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.552672 4 O s 70 0.463457 4 O s
78 0.028871 4 O s
Vector 2 Occ=2.000000D+00 E=-1.431505D+01
MO Center= 1.0D+00, 6.3D-01, -3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.559142 3 N s 41 0.457639 3 N s
49 0.039221 3 N s
Vector 3 Occ=2.000000D+00 E=-1.024871D+01
MO Center= 1.3D-01, -1.6D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565324 1 C s 2 0.453209 1 C s
10 0.071377 1 C s 6 0.028290 1 C s
Vector 4 Occ=2.000000D+00 E=-1.031816D+00
MO Center= -8.6D-01, -4.5D-01, -7.7D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.502022 4 O s 78 0.308888 4 O s
70 -0.168373 4 O s 6 0.163165 1 C s
69 -0.109319 4 O s 128 0.095767 8 H s
45 0.083346 3 N s 75 0.070877 4 O px
129 0.065404 8 H s 2 -0.064118 1 C s
Vector 5 Occ=2.000000D+00 E=-8.879658D-01
MO Center= 6.8D-01, 4.5D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.461958 3 N s 49 0.210383 3 N s
6 0.166132 1 C s 74 -0.162368 4 O s
41 -0.158954 3 N s 40 -0.104348 3 N s
78 -0.099664 4 O s 118 0.081990 7 H s
108 0.081518 6 H s 119 0.077644 7 H s
Vector 6 Occ=2.000000D+00 E=-6.672500D-01
MO Center= 8.2D-02, -8.3D-02, 2.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.394243 1 C s 45 -0.158311 3 N s
10 0.140475 1 C s 2 -0.134675 1 C s
77 0.117774 4 O pz 74 -0.107368 4 O s
48 0.104797 3 N pz 99 0.103456 5 H s
49 -0.097188 3 N s 31 0.096701 2 H s
Vector 7 Occ=2.000000D+00 E=-5.375831D-01
MO Center= 1.8D-01, 5.5D-02, -5.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.193254 3 N py 7 -0.151128 1 C px
109 0.145136 6 H s 43 0.135586 3 N py
77 0.134703 4 O pz 76 0.118801 4 O py
8 0.113017 1 C py 129 -0.112718 8 H s
31 -0.108821 2 H s 78 0.108934 4 O s
Vector 8 Occ=2.000000D+00 E=-5.018892D-01
MO Center= 1.8D-01, 7.1D-02, -2.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.201544 3 N pz 77 -0.188658 4 O pz
119 -0.180026 7 H s 44 0.140016 3 N pz
7 0.136844 1 C px 129 0.131178 8 H s
73 -0.130282 4 O pz 118 -0.127644 7 H s
81 -0.124409 4 O pz 52 0.117207 3 N pz
Vector 9 Occ=2.000000D+00 E=-4.453185D-01
MO Center= 2.1D-01, 1.5D-04, 2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.219707 1 C pz 47 0.168215 3 N py
5 0.154407 1 C pz 76 -0.147981 4 O py
8 -0.135788 1 C py 31 0.128368 2 H s
51 0.119278 3 N py 80 -0.119159 4 O py
43 0.114609 3 N py 46 0.109678 3 N px
Vector 10 Occ=2.000000D+00 E=-4.254088D-01
MO Center= -2.1D-01, -7.2D-03, 9.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.237529 4 O px 79 0.188841 4 O px
78 -0.168380 4 O s 71 0.163128 4 O px
8 -0.147905 1 C py 47 0.146847 3 N py
109 0.140106 6 H s 99 -0.130483 5 H s
74 -0.128387 4 O s 9 -0.124309 1 C pz
Vector 11 Occ=2.000000D+00 E=-3.652082D-01
MO Center= -3.7D-01, -1.5D-01, 2.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.212659 4 O s 77 0.193562 4 O pz
99 -0.187119 5 H s 75 -0.169664 4 O px
74 0.155610 4 O s 81 0.147837 4 O pz
129 -0.143881 8 H s 79 -0.140523 4 O px
48 0.136531 3 N pz 73 0.136058 4 O pz
Vector 12 Occ=2.000000D+00 E=-3.018654D-01
MO Center= -5.6D-01, -3.0D-01, 1.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.305104 4 O py 80 0.280322 4 O py
72 0.210980 4 O py 77 -0.163304 4 O pz
81 -0.155042 4 O pz 31 0.148002 2 H s
45 -0.120977 3 N s 75 -0.119088 4 O px
32 0.113246 2 H s 73 -0.111826 4 O pz
Vector 13 Occ=2.000000D+00 E=-2.684327D-01
MO Center= 5.8D-01, 3.6D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.302856 3 N px 50 0.280320 3 N px
42 0.207559 3 N px 49 0.194993 3 N s
76 0.166149 4 O py 80 0.157968 4 O py
48 0.144602 3 N pz 75 0.135850 4 O px
45 0.127436 3 N s 52 0.122977 3 N pz
Vector 14 Occ=0.000000D+00 E=-1.928070D-02
MO Center= 3.0D-01, -5.0D-01, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.889191 1 C s 121 -0.889369 7 H s
33 -0.778948 2 H s 131 -0.731761 8 H s
101 -0.616178 5 H s 10 0.575051 1 C s
56 -0.453166 3 N pz 111 -0.439899 6 H s
120 -0.412658 7 H s 130 -0.379125 8 H s
Vector 15 Occ=0.000000D+00 E= 1.227966D-02
MO Center= 2.1D-01, 6.2D-01, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.659040 6 H s 33 1.540935 2 H s
53 1.088926 3 N s 131 0.928985 8 H s
14 -0.619166 1 C s 16 0.569023 1 C py
101 -0.532009 5 H s 82 -0.445248 4 O s
110 -0.359995 6 H s 130 0.298505 8 H s
Vector 16 Occ=0.000000D+00 E= 1.581251D-02
MO Center= 2.7D-01, -6.2D-02, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.031534 1 C s 101 -2.631217 5 H s
33 -1.873290 2 H s 121 0.998741 7 H s
53 -0.903305 3 N s 17 0.654404 1 C pz
82 -0.631469 4 O s 131 0.579852 8 H s
100 -0.396215 5 H s 10 0.369607 1 C s
Vector 17 Occ=0.000000D+00 E= 2.574334D-02
MO Center= 4.1D-01, -5.9D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.964895 2 H s 121 1.769267 7 H s
131 -1.359589 8 H s 111 -1.162280 6 H s
101 -1.072252 5 H s 53 -0.817590 3 N s
16 0.673907 1 C py 82 0.563398 4 O s
55 0.326941 3 N py 120 0.312451 7 H s
Vector 18 Occ=0.000000D+00 E= 5.518373D-02
MO Center= 3.5D-01, 1.7D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.281453 5 H s 33 4.168551 2 H s
111 2.515263 6 H s 121 -1.918557 7 H s
14 -1.788865 1 C s 16 1.501544 1 C py
17 1.363053 1 C pz 15 -0.869819 1 C px
55 -0.860420 3 N py 53 0.855060 3 N s
Vector 19 Occ=0.000000D+00 E= 6.703709D-02
MO Center= 1.1D-01, -3.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.361521 1 C s 53 -5.717842 3 N s
17 -3.671635 1 C pz 82 -2.112576 4 O s
131 -1.914325 8 H s 121 -1.805246 7 H s
10 1.380116 1 C s 54 1.096759 3 N px
111 -0.944496 6 H s 16 0.748673 1 C py
Vector 20 Occ=0.000000D+00 E= 7.979204D-02
MO Center= 4.3D-02, -4.1D-01, 9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.165540 1 C px 131 2.547187 8 H s
82 1.733073 4 O s 53 -1.687170 3 N s
121 -1.493726 7 H s 16 0.987475 1 C py
33 -0.977395 2 H s 56 -0.706286 3 N pz
14 0.545493 1 C s 10 -0.526365 1 C s
Vector 21 Occ=0.000000D+00 E= 1.058983D-01
MO Center= 6.6D-02, -1.7D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.777132 2 H s 16 5.077502 1 C py
14 -3.087070 1 C s 101 -3.098160 5 H s
15 -1.867930 1 C px 53 -1.624548 3 N s
111 -1.515582 6 H s 55 -1.315100 3 N py
110 1.237404 6 H s 82 1.223886 4 O s
Vector 22 Occ=0.000000D+00 E= 1.131111D-01
MO Center= 5.9D-01, 8.0D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.829017 1 C s 101 -4.740806 5 H s
17 2.344999 1 C pz 53 2.159956 3 N s
82 -1.944994 4 O s 16 1.849453 1 C py
56 -1.524422 3 N pz 100 -1.421630 5 H s
120 -1.237785 7 H s 54 -1.167064 3 N px
Vector 23 Occ=0.000000D+00 E= 1.235921D-01
MO Center= 7.9D-01, 2.4D-02, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.160276 1 C s 101 -4.828319 5 H s
53 -4.151426 3 N s 10 2.785515 1 C s
33 -2.776793 2 H s 54 1.904632 3 N px
17 1.296306 1 C pz 100 -1.146916 5 H s
82 -1.116725 4 O s 56 -1.045857 3 N pz
Vector 24 Occ=0.000000D+00 E= 1.435643D-01
MO Center= 9.4D-01, 6.9D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.800648 3 N s 14 -2.920366 1 C s
33 2.528277 2 H s 111 -2.222853 6 H s
121 -2.147402 7 H s 10 2.068746 1 C s
49 -1.902841 3 N s 101 1.908477 5 H s
56 -1.808451 3 N pz 110 -1.189465 6 H s
Vector 25 Occ=0.000000D+00 E= 1.542682D-01
MO Center= 1.4D-01, 3.4D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -2.040030 7 H s 101 1.976763 5 H s
10 1.790460 1 C s 121 -1.794106 7 H s
55 -1.774897 3 N py 56 -1.728731 3 N pz
111 1.378016 6 H s 49 1.360217 3 N s
100 -1.263998 5 H s 130 1.044247 8 H s
Vector 26 Occ=0.000000D+00 E= 1.600464D-01
MO Center= 1.5D-01, -8.0D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.452780 2 H s 130 2.390339 8 H s
101 -1.757927 5 H s 16 1.581487 1 C py
49 1.392602 3 N s 53 1.357700 3 N s
120 -1.347696 7 H s 14 -1.311338 1 C s
111 -1.290024 6 H s 121 1.231840 7 H s
Vector 27 Occ=0.000000D+00 E= 1.782889D-01
MO Center= 6.6D-01, 5.4D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.230858 6 H s 120 -2.422838 7 H s
33 -2.241512 2 H s 101 2.143813 5 H s
55 -1.989828 3 N py 16 -1.977998 1 C py
14 -1.855237 1 C s 100 1.683165 5 H s
49 -1.017950 3 N s 32 -0.994793 2 H s
Vector 28 Occ=0.000000D+00 E= 1.907075D-01
MO Center= 5.0D-01, -1.1D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.877308 2 H s 10 -2.462734 1 C s
56 -2.374695 3 N pz 100 1.969642 5 H s
120 -1.842579 7 H s 110 -1.469401 6 H s
14 -1.448629 1 C s 15 1.337012 1 C px
101 1.128572 5 H s 131 1.049321 8 H s
Vector 29 Occ=0.000000D+00 E= 2.003138D-01
MO Center= 3.9D-01, 4.5D-01, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.606521 1 C s 111 -3.256966 6 H s
101 2.819771 5 H s 33 -2.726006 2 H s
121 2.444545 7 H s 100 -2.336247 5 H s
55 1.792391 3 N py 53 -1.605005 3 N s
17 -1.271119 1 C pz 130 -1.032433 8 H s
Vector 30 Occ=0.000000D+00 E= 2.095467D-01
MO Center= -2.9D-01, 1.2D-01, -8.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.814618 1 C s 54 1.885349 3 N px
16 1.690961 1 C py 53 -1.610079 3 N s
83 1.579030 4 O px 33 1.516193 2 H s
121 -1.479254 7 H s 101 -1.249822 5 H s
78 1.228111 4 O s 10 -1.174809 1 C s
Vector 31 Occ=0.000000D+00 E= 2.217478D-01
MO Center= -2.2D-01, -6.0D-01, -5.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.873262 1 C s 130 -4.440198 8 H s
17 -3.654390 1 C pz 33 -3.648038 2 H s
32 -3.519360 2 H s 16 -2.913373 1 C py
101 2.640091 5 H s 49 2.153441 3 N s
110 -1.974606 6 H s 15 1.839821 1 C px
Vector 32 Occ=0.000000D+00 E= 2.391760D-01
MO Center= -6.8D-01, -3.6D-01, 1.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.199272 4 O s 14 -4.384646 1 C s
10 -4.182022 1 C s 83 2.811651 4 O px
130 -2.706101 8 H s 110 2.193843 6 H s
131 1.856715 8 H s 17 1.742175 1 C pz
54 1.419915 3 N px 85 -1.337364 4 O pz
Vector 33 Occ=0.000000D+00 E= 2.515370D-01
MO Center= 2.7D-01, -7.2D-02, 7.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -16.522133 3 N s 14 15.565292 1 C s
10 6.779377 1 C s 82 -3.992309 4 O s
120 3.973924 7 H s 33 -3.566022 2 H s
110 2.908741 6 H s 55 2.874044 3 N py
15 2.710335 1 C px 54 2.516604 3 N px
Vector 34 Occ=0.000000D+00 E= 2.578523D-01
MO Center= -4.7D-01, -3.5D-01, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 11.111410 3 N s 14 -9.525386 1 C s
16 -4.440337 1 C py 82 -3.730449 4 O s
130 3.467677 8 H s 101 2.818388 5 H s
84 2.686350 4 O py 54 -2.492652 3 N px
110 -2.339760 6 H s 56 1.993885 3 N pz
Vector 35 Occ=0.000000D+00 E= 2.640586D-01
MO Center= -8.3D-01, -1.9D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.187389 1 C s 85 2.886751 4 O pz
100 -2.522060 5 H s 15 2.316985 1 C px
110 -1.865564 6 H s 16 1.819669 1 C py
120 -1.773619 7 H s 131 1.690054 8 H s
56 -1.640304 3 N pz 130 1.511728 8 H s
Vector 36 Occ=0.000000D+00 E= 2.901658D-01
MO Center= 7.7D-02, -7.9D-02, 4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.460830 1 C s 53 -9.464632 3 N s
10 3.871532 1 C s 101 -2.743238 5 H s
33 -2.611841 2 H s 32 -2.368366 2 H s
100 -2.116148 5 H s 110 2.088626 6 H s
54 1.709899 3 N px 120 1.648943 7 H s
Vector 37 Occ=0.000000D+00 E= 3.344949D-01
MO Center= -7.1D-01, 2.5D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.879074 4 O s 14 -9.905325 1 C s
53 -4.795850 3 N s 10 -3.276325 1 C s
130 -2.752950 8 H s 83 2.643182 4 O px
101 2.531875 5 H s 120 2.461864 7 H s
78 -2.298122 4 O s 15 2.225328 1 C px
Vector 38 Occ=0.000000D+00 E= 4.351223D-01
MO Center= 9.6D-02, -1.2D-01, 8.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.648385 1 C s 16 3.710588 1 C py
14 3.146982 1 C s 101 -3.109360 5 H s
100 -2.915473 5 H s 33 2.063607 2 H s
53 -1.822099 3 N s 32 1.804536 2 H s
17 1.694479 1 C pz 6 -1.296882 1 C s
Vector 39 Occ=0.000000D+00 E= 4.679525D-01
MO Center= 4.0D-01, 4.4D-02, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.211856 1 C s 10 12.475169 1 C s
49 -4.907461 3 N s 82 -3.924604 4 O s
53 -3.479416 3 N s 6 -3.317069 1 C s
13 -3.168570 1 C pz 32 -3.030529 2 H s
56 -2.775947 3 N pz 33 -2.671281 2 H s
Vector 40 Occ=0.000000D+00 E= 4.998493D-01
MO Center= 8.1D-01, 2.7D-01, -2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.384468 6 H s 120 -3.152770 7 H s
55 -2.222968 3 N py 10 2.175932 1 C s
14 -2.127598 1 C s 12 -1.997628 1 C py
130 1.618184 8 H s 33 1.538660 2 H s
109 -1.527691 6 H s 49 1.319634 3 N s
Vector 41 Occ=0.000000D+00 E= 5.218761D-01
MO Center= -3.2D-01, -2.0D-01, 1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.502885 8 H s 10 3.632250 1 C s
100 -2.952141 5 H s 12 2.704861 1 C py
53 -1.648515 3 N s 129 -1.622136 8 H s
85 1.589954 4 O pz 32 1.463211 2 H s
13 1.340567 1 C pz 82 -1.280847 4 O s
Vector 42 Occ=0.000000D+00 E= 5.407887D-01
MO Center= 3.4D-01, -2.3D-01, 4.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.020496 1 C s 14 7.437294 1 C s
82 -4.581249 4 O s 53 -4.244491 3 N s
32 -3.698648 2 H s 6 -3.495847 1 C s
100 -3.291911 5 H s 120 2.500920 7 H s
11 -1.848082 1 C px 24 -1.810817 1 C dxx
Vector 43 Occ=0.000000D+00 E= 5.494531D-01
MO Center= 5.3D-01, -4.1D-01, 5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.226067 1 C s 53 -5.316580 3 N s
11 3.566572 1 C px 49 -3.140200 3 N s
6 -3.025175 1 C s 14 2.484060 1 C s
130 -2.371287 8 H s 32 -2.348054 2 H s
17 -2.167096 1 C pz 78 2.086944 4 O s
Vector 44 Occ=0.000000D+00 E= 5.659281D-01
MO Center= 1.4D-01, -1.5D-01, 2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.591222 3 N s 12 2.379877 1 C py
32 2.325652 2 H s 10 2.094123 1 C s
110 2.057875 6 H s 101 1.977626 5 H s
33 -1.937367 2 H s 100 -1.659929 5 H s
130 -1.659839 8 H s 11 -1.283628 1 C px
Vector 45 Occ=0.000000D+00 E= 5.942163D-01
MO Center= 2.7D-01, 3.9D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.212557 1 C s 14 5.908886 1 C s
49 5.608123 3 N s 53 5.011560 3 N s
120 -4.771432 7 H s 110 -4.701066 6 H s
82 -3.987672 4 O s 11 -2.587956 1 C px
56 -2.160176 3 N pz 100 -1.930106 5 H s
Vector 46 Occ=0.000000D+00 E= 6.074941D-01
MO Center= 5.0D-02, -1.1D-04, 6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.648373 1 C s 82 -4.290266 4 O s
11 -2.821214 1 C px 14 -2.197825 1 C s
130 1.976885 8 H s 6 -1.872125 1 C s
53 1.792717 3 N s 83 -1.765625 4 O px
78 -1.581142 4 O s 32 1.487037 2 H s
Vector 47 Occ=0.000000D+00 E= 6.322340D-01
MO Center= 3.6D-01, 1.5D-01, 8.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -3.470845 3 N s 10 3.377735 1 C s
14 3.264396 1 C s 110 1.705759 6 H s
130 -1.627754 8 H s 111 -1.491116 6 H s
51 -1.248249 3 N py 12 1.205792 1 C py
6 -0.987744 1 C s 82 0.951824 4 O s
Vector 48 Occ=0.000000D+00 E= 6.474029D-01
MO Center= 4.4D-01, 1.9D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.307552 1 C s 53 -7.039041 3 N s
49 3.027184 3 N s 10 2.327223 1 C s
12 1.946944 1 C py 54 1.848939 3 N px
33 -1.640436 2 H s 109 -1.579674 6 H s
130 -1.555359 8 H s 51 1.513674 3 N py
Vector 49 Occ=0.000000D+00 E= 6.659787D-01
MO Center= 3.1D-01, 2.4D-01, -5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.459081 1 C s 82 -6.542664 4 O s
49 3.650671 3 N s 14 3.321158 1 C s
6 -2.579867 1 C s 11 -2.367665 1 C px
83 -2.302077 4 O px 29 -1.795569 1 C dzz
130 1.514721 8 H s 51 -1.423080 3 N py
Vector 50 Occ=0.000000D+00 E= 6.962798D-01
MO Center= 2.8D-01, 1.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.771837 1 C s 6 -2.953896 1 C s
53 -2.620031 3 N s 27 -1.871818 1 C dyy
52 1.648478 3 N pz 29 -1.577057 1 C dzz
24 -1.385105 1 C dxx 49 -1.339130 3 N s
120 1.317075 7 H s 119 1.158902 7 H s
Vector 51 Occ=0.000000D+00 E= 7.439621D-01
MO Center= -7.0D-02, -2.5D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.032373 1 C s 53 -6.152533 3 N s
14 5.765998 1 C s 6 -2.687655 1 C s
82 -2.176321 4 O s 51 -1.754572 3 N py
29 -1.733086 1 C dzz 49 1.725486 3 N s
55 1.534060 3 N py 24 -1.400799 1 C dxx
Vector 52 Occ=0.000000D+00 E= 7.565919D-01
MO Center= 1.5D+00, 9.1D-01, -4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.104456 3 N s 14 -5.390750 1 C s
10 -5.237018 1 C s 49 -4.083298 3 N s
45 1.936994 3 N s 52 1.623631 3 N pz
51 -1.556721 3 N py 50 -1.542150 3 N px
32 1.337407 2 H s 11 -1.295879 1 C px
Vector 53 Occ=0.000000D+00 E= 8.087297D-01
MO Center= 5.2D-01, 1.7D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.826423 3 N s 49 -8.538045 3 N s
14 -7.855747 1 C s 10 3.792203 1 C s
52 -3.171422 3 N pz 45 2.980656 3 N s
78 -2.415649 4 O s 120 -2.016323 7 H s
15 -1.719272 1 C px 68 1.644575 3 N dzz
Vector 54 Occ=0.000000D+00 E= 8.438357D-01
MO Center= 2.6D-01, -1.7D-01, 1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.662886 1 C s 53 4.110901 3 N s
49 -2.841319 3 N s 51 2.469956 3 N py
14 -2.333782 1 C s 82 -2.162937 4 O s
109 -1.713145 6 H s 110 -1.473354 6 H s
6 -1.427620 1 C s 130 1.269103 8 H s
Vector 55 Occ=0.000000D+00 E= 8.499952D-01
MO Center= 2.3D-01, 9.3D-02, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.451009 1 C s 53 3.580050 3 N s
49 -2.975539 3 N s 82 -2.188879 4 O s
14 -1.488056 1 C s 52 -1.466775 3 N pz
6 -1.037789 1 C s 45 1.014033 3 N s
120 -1.018597 7 H s 81 -0.995773 4 O pz
Vector 56 Occ=0.000000D+00 E= 9.347944D-01
MO Center= 5.6D-02, 5.1D-02, -7.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.856854 3 N s 78 5.186126 4 O s
82 -2.906875 4 O s 10 -2.471183 1 C s
50 -2.243345 3 N px 129 -2.110088 8 H s
53 1.635572 3 N s 12 -1.579604 1 C py
81 -1.568032 4 O pz 45 -1.429906 3 N s
Vector 57 Occ=0.000000D+00 E= 9.600695D-01
MO Center= 1.4D-02, 5.1D-02, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.248427 1 C s 49 -5.956787 3 N s
50 2.701405 3 N px 14 2.292473 1 C s
13 -1.923282 1 C pz 81 -1.797658 4 O pz
129 -1.733448 8 H s 82 -1.690489 4 O s
109 1.613049 6 H s 80 -1.542775 4 O py
Vector 58 Occ=0.000000D+00 E= 1.008462D+00
MO Center= 4.5D-01, 3.4D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.000962 1 C s 49 -4.731545 3 N s
14 4.115519 1 C s 82 -3.620617 4 O s
119 2.393127 7 H s 78 2.367410 4 O s
13 -2.265614 1 C pz 6 -2.030014 1 C s
51 2.010843 3 N py 52 1.877929 3 N pz
Vector 59 Occ=0.000000D+00 E= 1.020731D+00
MO Center= 1.9D-01, 1.7D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.438638 1 C s 10 2.960158 1 C s
82 -2.796113 4 O s 78 2.713100 4 O s
12 2.172213 1 C py 51 -1.980762 3 N py
6 -1.804577 1 C s 49 -1.696925 3 N s
109 1.625964 6 H s 24 -1.151787 1 C dxx
Vector 60 Occ=0.000000D+00 E= 1.035557D+00
MO Center= -1.1D+00, -2.8D-01, -2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 6.171300 4 O s 14 -5.390864 1 C s
11 2.658064 1 C px 49 -2.653094 3 N s
78 -2.422240 4 O s 79 1.949045 4 O px
10 -1.791677 1 C s 53 -1.577048 3 N s
74 1.357548 4 O s 28 -1.300323 1 C dyz
Vector 61 Occ=0.000000D+00 E= 1.089673D+00
MO Center= -8.1D-01, -5.5D-01, 4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.375518 4 O s 82 -2.855026 4 O s
14 1.928917 1 C s 81 1.905871 4 O pz
74 -1.661513 4 O s 11 1.349129 1 C px
10 -1.208643 1 C s 15 -1.056291 1 C px
79 1.040504 4 O px 85 -0.837264 4 O pz
Vector 62 Occ=0.000000D+00 E= 1.145120D+00
MO Center= -3.6D-01, -6.0D-02, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.911014 1 C s 82 -2.559266 4 O s
78 1.950514 4 O s 10 1.925609 1 C s
53 -1.904939 3 N s 16 1.642197 1 C py
101 -1.473184 5 H s 80 1.258040 4 O py
26 -1.247419 1 C dxz 49 -1.252869 3 N s
Vector 63 Occ=0.000000D+00 E= 1.151676D+00
MO Center= -1.9D-01, -4.1D-02, 2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.465767 4 O s 11 4.458907 1 C px
10 -2.781669 1 C s 79 2.029558 4 O px
80 1.366763 4 O py 74 -1.334993 4 O s
53 -1.310198 3 N s 52 -1.237414 3 N pz
100 1.150453 5 H s 14 1.006696 1 C s
Vector 64 Occ=0.000000D+00 E= 1.161270D+00
MO Center= -1.4D-01, -7.4D-02, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.261209 1 C s 31 2.628979 2 H s
12 2.300390 1 C py 14 2.276932 1 C s
49 -2.194741 3 N s 33 -2.067843 2 H s
16 -2.043677 1 C py 25 1.816121 1 C dxy
27 -1.776890 1 C dyy 6 -1.670619 1 C s
Vector 65 Occ=0.000000D+00 E= 1.192506D+00
MO Center= -2.6D-02, -1.8D-01, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.038695 1 C s 78 -5.027634 4 O s
14 3.890126 1 C s 13 -2.940829 1 C pz
99 2.727421 5 H s 12 -2.698041 1 C py
129 2.460486 8 H s 6 -2.341909 1 C s
27 -2.126103 1 C dyy 82 -2.041852 4 O s
Vector 66 Occ=0.000000D+00 E= 1.224007D+00
MO Center= 3.1D-01, -4.4D-02, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.111988 1 C s 53 -3.010336 3 N s
12 2.147098 1 C py 25 1.859487 1 C dxy
52 -1.593286 3 N pz 100 -1.580905 5 H s
10 1.536263 1 C s 49 1.342581 3 N s
31 1.287324 2 H s 29 -1.061556 1 C dzz
Vector 67 Occ=0.000000D+00 E= 1.254220D+00
MO Center= 3.3D-01, -5.7D-02, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.102853 3 N s 78 -2.947257 4 O s
49 2.631943 3 N s 26 2.320931 1 C dxz
110 -2.142253 6 H s 11 -1.990756 1 C px
13 1.476475 1 C pz 119 -1.333847 7 H s
129 1.223993 8 H s 14 -1.157612 1 C s
Vector 68 Occ=0.000000D+00 E= 1.303573D+00
MO Center= 4.8D-01, -9.4D-02, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.556493 3 N s 53 3.728099 3 N s
13 2.870222 1 C pz 82 -2.761958 4 O s
120 -2.653906 7 H s 109 -1.995909 6 H s
14 -1.806466 1 C s 78 1.749859 4 O s
130 1.746020 8 H s 52 -1.637005 3 N pz
Vector 69 Occ=0.000000D+00 E= 1.333257D+00
MO Center= -1.1D-01, -4.0D-01, 2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.709693 4 O s 11 2.663816 1 C px
78 2.068427 4 O s 130 -1.759901 8 H s
13 1.694121 1 C pz 28 -1.601358 1 C dyz
53 -1.600059 3 N s 83 1.120298 4 O px
39 -1.013025 2 H pz 52 -0.903557 3 N pz
Vector 70 Occ=0.000000D+00 E= 1.354882D+00
MO Center= 4.1D-01, 5.9D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.711217 3 N s 110 -2.207639 6 H s
13 1.938439 1 C pz 78 1.933077 4 O s
53 1.481498 3 N s 100 -1.467997 5 H s
116 1.393726 6 H py 82 -1.245063 4 O s
32 1.178624 2 H s 109 -1.176862 6 H s
Vector 71 Occ=0.000000D+00 E= 1.414469D+00
MO Center= -1.3D-01, -4.8D-01, 2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 -2.999158 1 C py 10 2.915254 1 C s
32 -2.535305 2 H s 31 -2.348130 2 H s
99 2.155282 5 H s 78 2.087834 4 O s
130 -2.048003 8 H s 100 1.967615 5 H s
14 1.737624 1 C s 29 -1.593608 1 C dzz
Vector 72 Occ=0.000000D+00 E= 1.425688D+00
MO Center= -3.0D-01, -2.5D-01, -1.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.929130 5 H s 130 2.112096 8 H s
28 -1.933127 1 C dyz 107 -1.502404 5 H pz
29 -1.488432 1 C dzz 14 -1.386691 1 C s
12 -1.363834 1 C py 6 -1.205185 1 C s
100 1.207193 5 H s 49 1.193366 3 N s
Vector 73 Occ=0.000000D+00 E= 1.457195D+00
MO Center= 2.2D-01, -2.2D-01, 6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.899493 1 C s 6 -6.231037 1 C s
31 4.241043 2 H s 27 -4.187581 1 C dyy
29 -3.669139 1 C dzz 99 3.337003 5 H s
24 -2.821101 1 C dxx 13 -2.571023 1 C pz
38 2.476369 2 H py 82 -2.003026 4 O s
Vector 74 Occ=0.000000D+00 E= 1.520259D+00
MO Center= 5.7D-01, 2.6D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.157994 1 C s 49 6.707099 3 N s
6 -4.164374 1 C s 14 3.819100 1 C s
29 -3.269250 1 C dzz 24 -3.107871 1 C dxx
120 -3.097641 7 H s 110 -2.885355 6 H s
82 -2.791085 4 O s 27 -2.077925 1 C dyy
Vector 75 Occ=0.000000D+00 E= 1.533012D+00
MO Center= 1.9D-01, 2.5D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.094569 1 C s 6 -5.972921 1 C s
53 -5.832063 3 N s 14 5.554270 1 C s
24 -5.399533 1 C dxx 27 -5.267126 1 C dyy
29 -4.657008 1 C dzz 82 -3.631173 4 O s
100 -2.219202 5 H s 32 -2.167886 2 H s
Vector 76 Occ=0.000000D+00 E= 1.625364D+00
MO Center= 4.3D-01, 4.0D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.360827 3 N s 119 -2.454596 7 H s
10 -2.334686 1 C s 109 -2.218531 6 H s
65 -1.658845 3 N dxz 115 -1.054795 6 H px
12 -1.035036 1 C py 26 1.036406 1 C dxz
127 -1.033473 7 H pz 63 -0.962184 3 N dxx
Vector 77 Occ=0.000000D+00 E= 1.648368D+00
MO Center= 7.3D-01, 4.7D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.169440 1 C s 6 -2.914833 1 C s
14 2.671725 1 C s 29 -2.125976 1 C dzz
27 -2.062025 1 C dyy 53 -2.009599 3 N s
13 -1.862442 1 C pz 67 1.696641 3 N dyz
82 -1.647702 4 O s 31 1.544189 2 H s
Vector 78 Occ=0.000000D+00 E= 1.662218D+00
MO Center= 5.3D-01, 2.2D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.194263 1 C s 99 2.184665 5 H s
51 -2.095603 3 N py 28 -2.041913 1 C dyz
78 -1.951710 4 O s 29 -1.711971 1 C dzz
64 1.716982 3 N dxy 26 1.702439 1 C dxz
14 1.629418 1 C s 82 -1.396523 4 O s
Vector 79 Occ=0.000000D+00 E= 1.789184D+00
MO Center= 7.0D-01, 4.4D-01, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.109995 7 H s 52 4.148347 3 N pz
67 -2.734058 3 N dyz 50 -2.125733 3 N px
10 -2.067852 1 C s 127 1.872611 7 H pz
49 1.789403 3 N s 68 -1.740030 3 N dzz
45 -1.424778 3 N s 53 -1.374506 3 N s
Vector 80 Occ=0.000000D+00 E= 1.823196D+00
MO Center= 7.4D-01, 3.9D-01, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.193768 6 H s 51 -4.407553 3 N py
10 -3.606700 1 C s 64 2.738731 3 N dxy
116 -2.154628 6 H py 52 2.037660 3 N pz
49 1.951437 3 N s 65 -1.792218 3 N dxz
66 -1.589437 3 N dyy 45 -1.448596 3 N s
Vector 81 Occ=0.000000D+00 E= 1.885310D+00
MO Center= -7.4D-01, -2.7D-01, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.819395 3 N s 14 1.763870 1 C s
119 -1.524309 7 H s 31 1.142497 2 H s
109 1.057373 6 H s 27 -0.961418 1 C dyy
96 0.927400 4 O dyz 67 0.917939 3 N dyz
78 0.895514 4 O s 110 0.872524 6 H s
Vector 82 Occ=0.000000D+00 E= 2.072488D+00
MO Center= -5.0D-01, -2.7D-01, -2.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.556650 4 O s 49 -2.571161 3 N s
109 2.286508 6 H s 129 -2.034696 8 H s
10 1.906039 1 C s 26 -1.786838 1 C dxz
79 1.734145 4 O px 6 -1.501504 1 C s
81 -1.418673 4 O pz 29 -1.282934 1 C dzz
Vector 83 Occ=0.000000D+00 E= 2.117387D+00
MO Center= -1.9D-01, -8.6D-02, 3.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.578682 3 N s 14 2.365854 1 C s
25 -2.168418 1 C dxy 119 -1.791488 7 H s
63 -1.376982 3 N dxx 93 -1.346279 4 O dxy
129 1.160087 8 H s 81 1.098452 4 O pz
53 -1.089252 3 N s 94 1.094409 4 O dxz
Vector 84 Occ=0.000000D+00 E= 2.164147D+00
MO Center= 1.9D-01, 8.6D-02, 3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.385402 3 N s 49 -4.796349 3 N s
119 -3.166060 7 H s 10 3.139615 1 C s
68 3.123216 3 N dzz 14 -3.068380 1 C s
78 -3.004444 4 O s 66 2.665233 3 N dyy
45 2.641796 3 N s 63 2.365117 3 N dxx
Vector 85 Occ=0.000000D+00 E= 2.220215D+00
MO Center= 1.1D-01, 7.4D-02, -6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.695789 4 O s 66 2.718001 3 N dyy
68 2.599913 3 N dzz 109 -2.472143 6 H s
49 -2.200727 3 N s 24 -2.044516 1 C dxx
14 -2.007191 1 C s 119 -1.922689 7 H s
10 -1.911022 1 C s 45 1.900724 3 N s
Vector 86 Occ=0.000000D+00 E= 2.308124D+00
MO Center= -9.1D-01, -4.5D-01, -6.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.782879 8 H s 78 7.353817 4 O s
81 -3.175485 4 O pz 137 -2.648137 8 H pz
80 -2.243226 4 O py 96 2.205972 4 O dyz
10 1.751190 1 C s 136 -1.676176 8 H py
79 1.454927 4 O px 24 -1.424813 1 C dxx
Vector 87 Occ=0.000000D+00 E= 2.575544D+00
MO Center= -7.4D-02, -3.4D-02, -7.3D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.391047 5 H s 31 -2.100552 2 H s
78 2.064655 4 O s 10 1.739045 1 C s
109 -1.673864 6 H s 12 -1.560724 1 C py
14 1.252726 1 C s 129 -1.231606 8 H s
81 -1.199491 4 O pz 13 -1.154811 1 C pz
Vector 88 Occ=0.000000D+00 E= 2.685997D+00
MO Center= -1.7D-01, -2.2D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.125494 3 N s 14 3.058421 1 C s
119 -2.156495 7 H s 129 1.663919 8 H s
53 -1.553741 3 N s 82 -1.549588 4 O s
78 1.536344 4 O s 92 -1.282345 4 O dxx
130 -0.999356 8 H s 99 -0.903678 5 H s
Vector 89 Occ=0.000000D+00 E= 2.812997D+00
MO Center= 1.9D-01, 6.9D-03, 6.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.076442 1 C s 99 3.995306 5 H s
10 -3.250111 1 C s 31 3.184705 2 H s
78 2.144707 4 O s 109 1.946679 6 H s
6 -1.678435 1 C s 53 -1.240648 3 N s
98 -1.217093 5 H s 52 1.195491 3 N pz
Vector 90 Occ=0.000000D+00 E= 2.874826D+00
MO Center= 5.2D-01, 4.1D-01, -3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.609149 3 N s 119 -3.591940 7 H s
53 -3.563048 3 N s 109 -3.456591 6 H s
99 2.363019 5 H s 10 -1.859591 1 C s
31 1.854416 2 H s 6 -1.729260 1 C s
14 1.638216 1 C s 50 -1.375671 3 N px
Vector 91 Occ=0.000000D+00 E= 2.929769D+00
MO Center= 3.9D-01, -2.7D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.937013 2 H s 14 2.588022 1 C s
99 -2.481096 5 H s 49 2.047549 3 N s
12 1.887532 1 C py 78 1.655592 4 O s
109 -1.605848 6 H s 119 1.460992 7 H s
13 1.293766 1 C pz 11 -1.278446 1 C px
Vector 92 Occ=0.000000D+00 E= 3.144625D+00
MO Center= -5.3D-01, -1.9D-01, 2.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.035633 4 O s 82 -3.657160 4 O s
14 3.630058 1 C s 99 2.012148 5 H s
97 -1.955747 4 O dzz 95 -1.791276 4 O dyy
92 -1.562061 4 O dxx 130 1.187471 8 H s
101 -1.105157 5 H s 74 -0.925408 4 O s
Vector 93 Occ=0.000000D+00 E= 3.230643D+00
MO Center= 2.9D-01, -2.2D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.494550 4 O s 31 -1.395398 2 H s
10 -1.300435 1 C s 53 1.292456 3 N s
14 -1.220599 1 C s 25 -1.160259 1 C dxy
82 -0.999454 4 O s 19 0.968255 1 C dxy
12 -0.875170 1 C py 119 0.809415 7 H s
Vector 94 Occ=0.000000D+00 E= 3.315240D+00
MO Center= -1.6D-01, -9.4D-02, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.180716 4 O s 82 -2.280259 4 O s
129 -1.838383 8 H s 97 -1.232843 4 O dzz
10 1.164921 1 C s 95 -1.149466 4 O dyy
109 1.138819 6 H s 49 -1.103931 3 N s
28 1.075424 1 C dyz 22 -1.068896 1 C dyz
Vector 95 Occ=0.000000D+00 E= 3.382524D+00
MO Center= 1.5D-01, -1.6D-01, 4.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.908439 3 N s 78 -2.320058 4 O s
26 1.841242 1 C dxz 11 -1.801659 1 C px
10 -1.640822 1 C s 25 -1.441051 1 C dxy
12 -1.244683 1 C py 7 -1.212010 1 C px
52 1.217370 3 N pz 8 -1.111936 1 C py
Vector 96 Occ=0.000000D+00 E= 3.425672D+00
MO Center= 1.2D-01, -1.0D-01, 4.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.481640 4 O s 49 -2.967526 3 N s
11 1.882281 1 C px 26 -1.666167 1 C dxz
7 1.560293 1 C px 79 1.461077 4 O px
25 -1.284155 1 C dxy 28 -1.158563 1 C dyz
119 1.042728 7 H s 14 0.930953 1 C s
Vector 97 Occ=0.000000D+00 E= 3.459482D+00
MO Center= 1.8D-01, -1.1D-01, 4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.542343 3 N s 78 -1.787105 4 O s
24 1.316552 1 C dxx 109 -1.268870 6 H s
50 -1.028478 3 N px 25 -0.951380 1 C dxy
28 0.883767 1 C dyz 14 -0.806502 1 C s
18 -0.795932 1 C dxx 11 -0.765585 1 C px
Vector 98 Occ=0.000000D+00 E= 3.516138D+00
MO Center= 2.7D-01, -3.3D-02, 3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.580293 3 N s 10 -3.470095 1 C s
31 -3.183724 2 H s 99 -2.975067 5 H s
9 2.811514 1 C pz 13 2.593560 1 C pz
78 2.451713 4 O s 6 2.199891 1 C s
27 2.197446 1 C dyy 50 -2.102245 3 N px
Vector 99 Occ=0.000000D+00 E= 3.567132D+00
MO Center= 1.1D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.840471 2 H s 8 2.474625 1 C py
99 -2.383411 5 H s 28 1.726962 1 C dyz
7 -1.625778 1 C px 12 1.484950 1 C py
38 1.291710 2 H py 27 -1.104959 1 C dyy
107 1.024024 5 H pz 4 -0.964013 1 C py
Vector 100 Occ=0.000000D+00 E= 3.638322D+00
MO Center= -1.2D-01, -1.6D-01, 3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.410130 3 N s 79 -1.371696 4 O px
99 1.250222 5 H s 129 1.237768 8 H s
9 -1.216827 1 C pz 10 -1.160550 1 C s
28 -1.040807 1 C dyz 109 -1.034095 6 H s
8 -0.996462 1 C py 20 0.993545 1 C dxz
Vector 101 Occ=0.000000D+00 E= 3.775757D+00
MO Center= 7.9D-01, 5.6D-01, -5.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.934165 6 H s 25 0.925776 1 C dxy
120 -0.873250 7 H s 28 0.755430 1 C dyz
99 -0.756922 5 H s 127 -0.749148 7 H pz
31 0.714669 2 H s 124 0.684213 7 H pz
8 0.609288 1 C py 67 -0.611680 3 N dyz
Vector 102 Occ=0.000000D+00 E= 3.798148D+00
MO Center= -4.0D-01, -1.4D-01, -5.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.512247 1 C s 26 0.899494 1 C dxz
14 0.884440 1 C s 133 -0.825966 8 H py
12 -0.569403 1 C py 6 -0.524338 1 C s
114 -0.509863 6 H pz 134 0.502857 8 H pz
120 -0.486712 7 H s 29 -0.478735 1 C dzz
Vector 103 Occ=0.000000D+00 E= 3.849394D+00
MO Center= 9.5D-01, 2.1D-01, -7.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.676043 3 N s 109 -2.011387 6 H s
78 -1.656774 4 O s 10 1.447678 1 C s
11 -1.346691 1 C px 53 1.210044 3 N s
50 -1.083344 3 N px 122 -0.844032 7 H px
26 0.812920 1 C dxz 82 -0.794319 4 O s
Vector 104 Occ=0.000000D+00 E= 3.879585D+00
MO Center= 1.8D-01, 4.1D-01, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.262054 3 N s 119 -1.938996 7 H s
53 1.921032 3 N s 78 -0.959049 4 O s
51 -0.939982 3 N py 12 -0.934261 1 C py
11 -0.922387 1 C px 10 0.904068 1 C s
25 -0.816197 1 C dxy 116 0.813430 6 H py
Vector 105 Occ=0.000000D+00 E= 3.924759D+00
MO Center= 3.0D-01, 1.2D-01, 8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.566950 1 C s 49 1.253633 3 N s
110 -1.028820 6 H s 14 0.977917 1 C s
24 -0.878311 1 C dxx 6 -0.828143 1 C s
116 0.755412 6 H py 119 -0.689317 7 H s
25 0.679453 1 C dxy 109 -0.660382 6 H s
Vector 106 Occ=0.000000D+00 E= 3.940215D+00
MO Center= 6.4D-01, 1.9D-01, -3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.497186 3 N s 120 -1.282456 7 H s
53 1.262078 3 N s 26 -0.903430 1 C dxz
110 -0.707634 6 H s 78 0.702736 4 O s
127 -0.626043 7 H pz 25 -0.622528 1 C dxy
82 -0.608619 4 O s 124 0.579998 7 H pz
Vector 107 Occ=0.000000D+00 E= 3.965998D+00
MO Center= 4.0D-01, 2.1D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.608285 1 C py 32 0.941964 2 H s
11 -0.862715 1 C px 13 0.755961 1 C pz
100 -0.747145 5 H s 51 -0.698406 3 N py
106 -0.687807 5 H py 39 -0.633492 2 H pz
110 -0.631188 6 H s 49 0.625402 3 N s
Vector 108 Occ=0.000000D+00 E= 4.001816D+00
MO Center= 6.7D-01, 7.2D-01, -4.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.861500 1 C s 6 -1.572828 1 C s
52 1.070977 3 N pz 24 -1.050246 1 C dxx
31 0.920758 2 H s 7 -0.902166 1 C px
14 0.891052 1 C s 67 -0.863550 3 N dyz
27 -0.765643 1 C dyy 114 0.764137 6 H pz
Vector 109 Occ=0.000000D+00 E= 4.037477D+00
MO Center= 3.1D-01, 1.7D-02, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.925229 5 H s 31 -1.565242 2 H s
12 -1.321118 1 C py 8 -1.282859 1 C py
28 -1.200676 1 C dyz 11 0.886787 1 C px
9 -0.809254 1 C pz 13 -0.808189 1 C pz
78 -0.759345 4 O s 25 -0.618102 1 C dxy
Vector 110 Occ=0.000000D+00 E= 4.108811D+00
MO Center= 1.1D-01, -4.0D-01, 1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.866790 3 N s 132 -0.647610 8 H px
26 -0.637047 1 C dxz 129 -0.625213 8 H s
119 0.616597 7 H s 78 0.571774 4 O s
99 -0.528607 5 H s 28 0.510028 1 C dyz
82 -0.508519 4 O s 14 -0.504075 1 C s
Vector 111 Occ=0.000000D+00 E= 4.116323D+00
MO Center= 2.3D-01, -2.9D-01, 6.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.417979 1 C px 10 -1.071509 1 C s
109 -1.014493 6 H s 14 -0.959420 1 C s
119 -0.869234 7 H s 52 -0.820060 3 N pz
12 0.798348 1 C py 105 -0.796325 5 H px
34 0.759067 2 H px 6 0.721354 1 C s
Vector 112 Occ=0.000000D+00 E= 4.179481D+00
MO Center= 2.9D-02, -4.2D-01, 2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.136008 1 C s 13 -1.905150 1 C pz
6 -1.611011 1 C s 78 -1.261546 4 O s
29 -1.089233 1 C dzz 99 0.978167 5 H s
39 0.898546 2 H pz 24 -0.827141 1 C dxx
14 0.803645 1 C s 119 -0.767085 7 H s
Vector 113 Occ=0.000000D+00 E= 4.258766D+00
MO Center= -8.2D-01, -6.0D-01, -2.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.829830 4 O s 130 -1.623417 8 H s
14 1.127271 1 C s 49 0.984617 3 N s
134 0.962863 8 H pz 96 -0.897907 4 O dyz
10 -0.826131 1 C s 97 -0.805801 4 O dzz
129 0.797918 8 H s 53 -0.651881 3 N s
Vector 114 Occ=0.000000D+00 E= 4.378127D+00
MO Center= 4.6D-01, 2.2D-01, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.078188 1 C s 49 -1.425296 3 N s
53 -1.192003 3 N s 46 -1.107812 3 N px
45 0.977713 3 N s 14 0.920849 1 C s
66 0.850786 3 N dyy 99 -0.792915 5 H s
109 -0.780457 6 H s 68 0.775041 3 N dzz
Vector 115 Occ=0.000000D+00 E= 4.533822D+00
MO Center= 5.4D-01, 2.0D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.516101 7 H s 10 -1.352677 1 C s
109 1.357119 6 H s 48 1.216318 3 N pz
45 -1.204037 3 N s 66 -1.021183 3 N dyy
14 1.012924 1 C s 68 -0.917229 3 N dzz
13 0.786592 1 C pz 100 -0.746226 5 H s
Vector 116 Occ=0.000000D+00 E= 4.930682D+00
MO Center= 8.3D-01, 4.4D-01, -1.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.233396 7 H s 109 2.174461 6 H s
47 -1.820886 3 N py 67 1.702256 3 N dyz
51 -1.182316 3 N py 68 1.041631 3 N dzz
65 -0.904412 3 N dxz 66 -0.907220 3 N dyy
43 0.886702 3 N py 48 -0.886932 3 N pz
Vector 117 Occ=0.000000D+00 E= 5.049770D+00
MO Center= -2.0D-01, 4.7D-03, -1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.196697 3 N dyz 76 -0.972920 4 O py
6 0.944479 1 C s 49 -0.908878 3 N s
61 -0.899577 3 N dyz 72 0.789087 4 O py
24 0.726729 1 C dxx 80 0.662091 4 O py
77 0.627397 4 O pz 64 -0.596400 3 N dxy
Vector 118 Occ=0.000000D+00 E= 5.059895D+00
MO Center= 3.1D-01, 1.7D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.635818 6 H s 64 1.551177 3 N dxy
48 1.161009 3 N pz 47 -1.107818 3 N py
52 0.975353 3 N pz 78 0.945182 4 O s
119 0.942591 7 H s 67 -0.893202 3 N dyz
6 -0.858628 1 C s 51 -0.855995 3 N py
Vector 119 Occ=0.000000D+00 E= 5.144412D+00
MO Center= 9.8D-01, 5.8D-01, -2.7D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.770272 3 N s 65 -1.598384 3 N dxz
109 1.473791 6 H s 59 1.460254 3 N dxz
6 -1.444497 1 C s 51 -1.397252 3 N py
64 1.388519 3 N dxy 52 1.152959 3 N pz
99 1.080434 5 H s 29 -0.936622 1 C dzz
Vector 120 Occ=0.000000D+00 E= 5.146197D+00
MO Center= 6.7D-01, 2.7D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.147108 7 H s 67 -1.710750 3 N dyz
31 1.542407 2 H s 109 -1.347153 6 H s
52 1.245157 3 N pz 99 -1.062265 5 H s
8 0.943728 1 C py 68 -0.901151 3 N dzz
78 0.886120 4 O s 28 0.879844 1 C dyz
Vector 121 Occ=0.000000D+00 E= 5.176205D+00
MO Center= 7.7D-01, 3.2D-01, -1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -0.928194 3 N dxy 8 0.896277 1 C py
63 -0.873564 3 N dxx 49 0.794907 3 N s
57 0.791828 3 N dxx 51 -0.782008 3 N py
64 0.711522 3 N dxy 119 -0.612061 7 H s
65 0.607521 3 N dxz 66 0.572626 3 N dyy
Vector 122 Occ=0.000000D+00 E= 5.197310D+00
MO Center= 4.5D-01, 3.3D-01, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.087213 3 N s 61 0.881520 3 N dyz
64 -0.819914 3 N dxy 9 -0.794246 1 C pz
119 -0.721463 7 H s 99 0.690890 5 H s
48 -0.682015 3 N pz 7 0.671351 1 C px
68 0.646211 3 N dzz 59 0.637842 3 N dxz
Vector 123 Occ=0.000000D+00 E= 5.431737D+00
MO Center= -1.4D-01, 4.1D-03, -1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.236747 1 C s 75 1.249063 4 O px
71 -0.916297 4 O px 58 0.853206 3 N dxy
52 -0.822425 3 N pz 49 0.676956 3 N s
119 -0.676323 7 H s 109 -0.666051 6 H s
82 -0.646458 4 O s 120 -0.632218 7 H s
Vector 124 Occ=0.000000D+00 E= 5.644160D+00
MO Center= 2.2D-01, 2.3D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.334609 3 N s 58 1.096030 3 N dxy
75 -1.075475 4 O px 10 -0.796101 1 C s
53 0.770007 3 N s 7 -0.739755 1 C px
71 0.741330 4 O px 64 -0.705961 3 N dxy
26 0.636290 1 C dxz 119 -0.571426 7 H s
Vector 125 Occ=0.000000D+00 E= 5.913558D+00
MO Center= 9.0D-01, 6.5D-01, -4.9D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.105366 3 N dyz 47 -0.740179 3 N py
62 0.642650 3 N dzz 124 -0.641035 7 H pz
113 -0.609414 6 H py 59 -0.548573 3 N dxz
60 -0.541510 3 N dyy 120 0.532664 7 H s
110 -0.507077 6 H s 129 0.497594 8 H s
Vector 126 Occ=0.000000D+00 E= 5.983626D+00
MO Center= -9.9D-01, -4.9D-01, -1.7D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.966535 8 H s 77 1.724755 4 O pz
96 -1.237284 4 O dyz 76 1.067234 4 O py
73 -1.009034 4 O pz 97 -0.953070 4 O dzz
10 -0.873653 1 C s 134 0.745054 8 H pz
72 -0.624396 4 O py 137 0.623090 8 H pz
Vector 127 Occ=0.000000D+00 E= 6.931699D+00
MO Center= -1.2D+00, -4.6D-01, -2.7D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.890476 4 O dyz 91 -0.877158 4 O dzz
89 0.855317 4 O dyy 97 0.557183 4 O dzz
96 -0.540665 4 O dyz 95 -0.523935 4 O dyy
53 0.472771 3 N s 14 -0.461660 1 C s
87 -0.366904 4 O dxy 49 -0.314505 3 N s
Vector 128 Occ=0.000000D+00 E= 7.044454D+00
MO Center= -1.1D+00, -4.5D-01, -2.4D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.654833 4 O dxy 93 -1.141102 4 O dxy
88 -1.048328 4 O dxz 49 0.920637 3 N s
94 0.713498 4 O dxz 10 0.688713 1 C s
14 0.675888 1 C s 27 -0.551593 1 C dyy
119 -0.550908 7 H s 6 -0.474998 1 C s
Vector 129 Occ=0.000000D+00 E= 7.108549D+00
MO Center= -1.2D+00, -4.6D-01, -2.7D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.729621 4 O s 49 -1.292089 3 N s
129 -1.140723 8 H s 88 1.123523 4 O dxz
10 0.983410 1 C s 79 0.850727 4 O px
86 -0.829938 4 O dxx 94 -0.813080 4 O dxz
87 0.721071 4 O dxy 81 -0.670855 4 O pz
Vector 130 Occ=0.000000D+00 E= 7.252035D+00
MO Center= -1.2D+00, -4.6D-01, -3.4D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.477926 4 O s 6 -1.319779 1 C s
90 -1.282333 4 O dyz 79 1.270415 4 O px
53 -1.120617 3 N s 88 -1.082743 4 O dxz
94 1.087364 4 O dxz 24 -0.897229 1 C dxx
96 0.885135 4 O dyz 129 -0.857381 8 H s
Vector 131 Occ=0.000000D+00 E= 7.503047D+00
MO Center= -1.2D+00, -4.7D-01, -4.3D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.037235 8 H s 81 1.457676 4 O pz
90 1.206566 4 O dyz 78 -1.083016 4 O s
96 -1.061756 4 O dyz 80 0.914582 4 O py
137 0.849447 8 H pz 10 -0.828473 1 C s
88 -0.764259 4 O dxz 94 0.763236 4 O dxz
Vector 132 Occ=0.000000D+00 E= 8.816282D+00
MO Center= 1.3D-01, -1.6D-01, 5.1D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.704989 1 C s 6 5.851841 1 C s
18 -3.202477 1 C dxx 21 -3.210389 1 C dyy
23 -3.209963 1 C dzz 24 -2.978506 1 C dxx
27 -2.970173 1 C dyy 29 -2.933245 1 C dzz
14 2.091077 1 C s 2 -1.813834 1 C s
Vector 133 Occ=0.000000D+00 E= 1.278100D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.962463 3 N s 49 5.469647 3 N s
57 -3.245133 3 N dxx 60 -3.210855 3 N dyy
62 -3.216347 3 N dzz 66 -2.559456 3 N dyy
68 -2.557317 3 N dzz 63 -2.491819 3 N dxx
53 -2.080780 3 N s 14 1.874578 1 C s
Vector 134 Occ=0.000000D+00 E= 1.766562D+01
MO Center= -1.2D+00, -4.6D-01, -1.8D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.911022 4 O s 78 5.366379 4 O s
86 -3.312984 4 O dxx 89 -3.315403 4 O dyy
91 -3.300509 4 O dzz 92 -2.617364 4 O dxx
95 -2.585832 4 O dyy 97 -2.582735 4 O dzz
82 -2.408374 4 O s 14 2.069979 1 C s
Vector 135 Occ=0.000000D+00 E= 3.539469D+01
MO Center= 1.4D-01, -1.6D-01, 5.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.500647 1 C s 6 5.257503 1 C s
2 -4.559390 1 C s 27 -3.152451 1 C dyy
29 -3.167862 1 C dzz 24 -3.110285 1 C dxx
18 -2.791985 1 C dxx 21 -2.804428 1 C dyy
23 -2.802738 1 C dzz 1 2.550642 1 C s
Vector 136 Occ=0.000000D+00 E= 5.053350D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.119814 3 N s 45 5.287045 3 N s
41 -4.435916 3 N s 66 -2.699131 3 N dyy
68 -2.700675 3 N dzz 53 -2.651251 3 N s
40 2.635650 3 N s 63 -2.642585 3 N dxx
57 -2.588761 3 N dxx 60 -2.554262 3 N dyy
Vector 137 Occ=0.000000D+00 E= 6.686841D+01
MO Center= -1.2D+00, -4.6D-01, -2.0D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.461726 4 O s 78 5.230139 4 O s
70 -4.318364 4 O s 69 2.708581 4 O s
82 -2.568091 4 O s 92 -2.345523 4 O dxx
86 -2.324513 4 O dxx 89 -2.329818 4 O dyy
91 -2.319235 4 O dzz 95 -2.303003 4 O dyy
center of mass
--------------
x = -0.05907028 y = -0.01505125 z = 0.03163866
moments of inertia (a.u.)
------------------
83.913802825039 -67.107917854517 13.649362794516
-67.107917854517 177.502308336778 14.558107571625
13.649362794516 14.558107571625 193.229165910427
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.252250 0.193698 0.193698 -0.135147
1 0 1 0 -0.180640 0.087032 0.087032 -0.354705
1 0 0 1 -0.536553 -0.460512 -0.460512 0.384472
2 2 0 0 -18.958155 -48.279520 -48.279520 77.600886
2 1 1 0 -1.136925 -18.522745 -18.522745 35.908566
2 1 0 1 -0.162659 3.838250 3.838250 -7.839160
2 0 2 0 -12.943068 -23.005587 -23.005587 33.068106
2 0 1 1 0.863069 4.480870 4.480870 -8.098672
2 0 0 2 -12.325371 -19.069351 -19.069351 25.813332
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.254716 -0.295877 0.963375 -0.000114 0.000628 0.004666
2 H 1.198835 -2.071579 1.389427 -0.002340 0.000790 -0.002945
3 N 1.933203 1.197505 -0.609363 0.010879 0.004212 -0.003700
4 O -2.217651 -0.871088 -0.050462 -0.005904 -0.013909 -0.013624
5 H -0.119315 0.737968 2.689153 0.000015 0.000114 -0.002670
6 H 1.094044 2.873248 -1.013431 -0.002539 0.000739 0.002823
7 H 2.305956 0.274660 -2.247686 -0.001438 -0.003244 -0.000067
8 H -1.934179 -1.807577 -1.544009 0.001440 0.010670 0.015517
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 6.98 |
----------------------------------------
| WALL | 0.01 | 8.55 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -171.15116547 -8.2D-03 0.01835 0.00415 0.07895 0.20518 61.9
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 1.08784 -0.00237
2 Stretch 1 3 1.45124 0.00570
3 Stretch 1 4 1.44644 0.00402
4 Stretch 1 5 1.08282 -0.00220
5 Stretch 3 6 1.01453 0.00116
6 Stretch 3 7 1.01441 0.00134
7 Stretch 4 8 0.94485 -0.01835
8 Bend 1 3 6 109.20459 -0.00238
9 Bend 1 3 7 110.30311 -0.00234
10 Bend 1 4 8 106.08309 -0.00415
11 Bend 2 1 3 107.94690 -0.00071
12 Bend 2 1 4 108.08975 -0.00201
13 Bend 2 1 5 110.21699 0.00101
14 Bend 3 1 4 117.09589 0.00268
15 Bend 3 1 5 108.68819 -0.00064
16 Bend 4 1 5 104.70315 -0.00028
17 Bend 6 3 7 109.01239 0.00198
18 Torsion 2 1 3 6 -179.39252 -0.00063
19 Torsion 2 1 3 7 60.82594 -0.00014
20 Torsion 2 1 4 8 -61.29994 -0.00001
21 Torsion 3 1 4 8 60.78995 -0.00069
22 Torsion 4 1 3 6 58.44360 0.00072
23 Torsion 4 1 3 7 -61.33794 0.00121
24 Torsion 5 1 3 6 -59.85276 -0.00019
25 Torsion 5 1 3 7 -179.63430 0.00030
26 Torsion 5 1 4 8 -178.78832 -0.00010
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
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 : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 62.0
Time prior to 1st pass: 62.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255214
Stack Space remaining (MW): 62.26 62258252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -171.1516078979 -2.53D+02 3.89D-04 3.86D-03 64.2
d= 0,ls=0.0,diis 2 -171.1520333910 -4.25D-04 1.33D-04 3.78D-04 66.4
d= 0,ls=0.0,diis 3 -171.1520088603 2.45D-05 7.81D-05 6.83D-04 68.1
d= 0,ls=0.0,diis 4 -171.1520658502 -5.70D-05 1.19D-05 5.63D-06 70.4
d= 0,ls=0.0,diis 5 -171.1520663209 -4.71D-07 2.37D-06 4.00D-07 72.8
Total DFT energy = -171.152066320877
One electron energy = -394.861468414447
Coulomb energy = 164.502042957103
Exchange-Corr. energy = -22.821473076842
Nuclear repulsion energy = 82.028832213309
Numeric. integr. density = 25.999998839637
Total iterative time = 10.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913222D+01
MO Center= -1.2D+00, -4.5D-01, -2.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.552675 4 O s 70 0.463469 4 O s
78 0.029170 4 O s
Vector 2 Occ=2.000000D+00 E=-1.431287D+01
MO Center= 1.0D+00, 6.3D-01, -3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.559140 3 N s 41 0.457618 3 N s
49 0.039664 3 N s
Vector 3 Occ=2.000000D+00 E=-1.024771D+01
MO Center= 1.4D-01, -1.6D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565323 1 C s 2 0.453186 1 C s
10 0.072225 1 C s 6 0.028153 1 C s
Vector 4 Occ=2.000000D+00 E=-1.029517D+00
MO Center= -8.4D-01, -4.3D-01, -6.2D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.500824 4 O s 78 0.307892 4 O s
6 0.167949 1 C s 70 -0.167699 4 O s
69 -0.108838 4 O s 45 0.089868 3 N s
128 0.089332 8 H s 75 0.070737 4 O px
2 -0.066543 1 C s 129 0.062480 8 H s
Vector 5 Occ=2.000000D+00 E=-8.878871D-01
MO Center= 6.6D-01, 4.4D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.460770 3 N s 49 0.209324 3 N s
74 -0.171622 4 O s 6 0.162621 1 C s
41 -0.158668 3 N s 78 -0.105359 4 O s
40 -0.104189 3 N s 118 0.081364 7 H s
108 0.080858 6 H s 119 0.076945 7 H s
Vector 6 Occ=2.000000D+00 E=-6.666413D-01
MO Center= 8.4D-02, -7.6D-02, 2.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390473 1 C s 45 -0.156391 3 N s
10 0.140192 1 C s 2 -0.133645 1 C s
77 0.117079 4 O pz 74 -0.112133 4 O s
48 0.107562 3 N pz 99 0.102759 5 H s
49 -0.097020 3 N s 31 0.096065 2 H s
Vector 7 Occ=2.000000D+00 E=-5.373715D-01
MO Center= 1.5D-01, 3.4D-02, 9.2D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.190979 3 N py 7 -0.158564 1 C px
109 0.144072 6 H s 77 0.140705 4 O pz
43 0.134022 3 N py 76 0.121572 4 O py
129 -0.114736 8 H s 3 -0.109707 1 C px
8 0.108297 1 C py 31 -0.108132 2 H s
Vector 8 Occ=2.000000D+00 E=-5.022206D-01
MO Center= 2.2D-01, 8.8D-02, -2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.204048 3 N pz 119 -0.182892 7 H s
77 -0.180272 4 O pz 44 0.141853 3 N pz
7 0.132541 1 C px 118 -0.129459 7 H s
8 0.126659 1 C py 73 -0.123828 4 O pz
129 0.122915 8 H s 81 -0.120012 4 O pz
Vector 9 Occ=2.000000D+00 E=-4.485262D-01
MO Center= 1.9D-01, -9.7D-03, 2.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.226420 1 C pz 47 0.164219 3 N py
5 0.159249 1 C pz 76 -0.143531 4 O py
8 -0.126516 1 C py 31 0.125549 2 H s
51 0.115368 3 N py 80 -0.115364 4 O py
13 0.111612 1 C pz 43 0.111906 3 N py
Vector 10 Occ=2.000000D+00 E=-4.235829D-01
MO Center= -1.8D-01, 5.1D-03, 7.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.230761 4 O px 79 0.184437 4 O px
78 -0.166156 4 O s 71 0.158550 4 O px
47 0.152896 3 N py 8 -0.151042 1 C py
109 0.144241 6 H s 74 -0.126522 4 O s
99 -0.124760 5 H s 9 -0.115010 1 C pz
Vector 11 Occ=2.000000D+00 E=-3.612416D-01
MO Center= -3.8D-01, -1.5D-01, 2.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.211094 4 O s 77 0.200265 4 O pz
99 -0.187832 5 H s 75 -0.166970 4 O px
74 0.154618 4 O s 81 0.155300 4 O pz
129 -0.144980 8 H s 73 0.140060 4 O pz
79 -0.139855 4 O px 48 0.134409 3 N pz
Vector 12 Occ=2.000000D+00 E=-3.013471D-01
MO Center= -5.5D-01, -3.0D-01, 2.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.308617 4 O py 80 0.284393 4 O py
72 0.213331 4 O py 77 -0.158640 4 O pz
81 -0.150494 4 O pz 31 0.148804 2 H s
45 -0.119722 3 N s 32 0.117131 2 H s
75 -0.115768 4 O px 73 -0.108780 4 O pz
Vector 13 Occ=2.000000D+00 E=-2.658640D-01
MO Center= 5.7D-01, 3.6D-01, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.303652 3 N px 50 0.282035 3 N px
42 0.207887 3 N px 49 0.190084 3 N s
76 0.161931 4 O py 80 0.154164 4 O py
48 0.146311 3 N pz 75 0.139457 4 O px
79 0.124526 4 O px 45 0.123537 3 N s
Vector 14 Occ=0.000000D+00 E=-1.940204D-02
MO Center= 2.4D-01, -5.5D-01, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.860631 1 C s 121 -0.877747 7 H s
33 -0.756812 2 H s 131 -0.755595 8 H s
101 -0.606800 5 H s 10 0.585989 1 C s
56 -0.456650 3 N pz 111 -0.425349 6 H s
120 -0.404827 7 H s 130 -0.390153 8 H s
Vector 15 Occ=0.000000D+00 E= 1.168487D-02
MO Center= 1.7D-01, 7.0D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.619469 6 H s 33 -1.315866 2 H s
53 -1.051858 3 N s 131 -0.964923 8 H s
101 0.611311 5 H s 16 -0.530888 1 C py
82 0.512228 4 O s 110 0.365564 6 H s
121 0.338185 7 H s 130 -0.319869 8 H s
Vector 16 Occ=0.000000D+00 E= 1.568424D-02
MO Center= 3.2D-01, -2.0D-01, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.162132 1 C s 101 -2.560737 5 H s
33 -2.035304 2 H s 53 -0.954336 3 N s
121 0.921331 7 H s 17 0.644118 1 C pz
82 -0.643536 4 O s 131 0.549472 8 H s
10 0.406438 1 C s 100 -0.399912 5 H s
Vector 17 Occ=0.000000D+00 E= 2.509339D-02
MO Center= 4.8D-01, -4.7D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.958828 2 H s 121 1.807137 7 H s
111 -1.249251 6 H s 131 -1.234233 8 H s
101 -1.196683 5 H s 53 -0.774291 3 N s
16 0.699820 1 C py 82 0.508819 4 O s
55 0.336500 3 N py 120 0.314993 7 H s
Vector 18 Occ=0.000000D+00 E= 5.560028D-02
MO Center= 3.5D-01, 1.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.285391 5 H s 33 4.157306 2 H s
111 2.526353 6 H s 121 -1.930298 7 H s
14 -1.751633 1 C s 16 1.498495 1 C py
17 1.356407 1 C pz 15 -0.882365 1 C px
55 -0.860601 3 N py 53 0.838294 3 N s
Vector 19 Occ=0.000000D+00 E= 6.738712D-02
MO Center= 8.9D-02, -3.9D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.303661 1 C s 53 -5.715937 3 N s
17 -3.646237 1 C pz 82 -2.106564 4 O s
131 -1.893116 8 H s 121 -1.817214 7 H s
10 1.380081 1 C s 54 1.062856 3 N px
111 -0.888832 6 H s 16 0.759310 1 C py
Vector 20 Occ=0.000000D+00 E= 7.976565D-02
MO Center= 5.2D-02, -4.2D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.150447 1 C px 131 2.476337 8 H s
82 1.764386 4 O s 53 -1.673325 3 N s
121 -1.445149 7 H s 16 1.014634 1 C py
33 -0.938163 2 H s 56 -0.725894 3 N pz
14 0.531829 1 C s 10 -0.519514 1 C s
Vector 21 Occ=0.000000D+00 E= 1.054692D-01
MO Center= -1.4D-02, -6.7D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.764133 2 H s 16 5.160796 1 C py
101 -3.375678 5 H s 14 -2.447213 1 C s
15 -1.976713 1 C px 53 -1.635788 3 N s
111 -1.561670 6 H s 55 -1.366597 3 N py
130 -1.309185 8 H s 110 1.231117 6 H s
Vector 22 Occ=0.000000D+00 E= 1.141173D-01
MO Center= 6.0D-01, 7.0D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.684962 1 C s 101 -4.727181 5 H s
17 2.339416 1 C pz 53 2.203359 3 N s
82 -2.144599 4 O s 56 -1.676729 3 N pz
16 1.624455 1 C py 100 -1.437983 5 H s
120 -1.280092 7 H s 54 -1.167943 3 N px
Vector 23 Occ=0.000000D+00 E= 1.236565D-01
MO Center= 8.1D-01, 4.6D-02, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.769398 1 C s 101 -4.728983 5 H s
53 -4.403796 3 N s 10 2.853587 1 C s
33 -2.623685 2 H s 54 1.998974 3 N px
17 1.230608 1 C pz 100 -1.090411 5 H s
82 -1.046258 4 O s 16 1.008452 1 C py
Vector 24 Occ=0.000000D+00 E= 1.436951D-01
MO Center= 9.5D-01, 7.2D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.513547 3 N s 14 -2.665232 1 C s
33 2.398561 2 H s 10 2.231983 1 C s
111 -2.211219 6 H s 121 -2.181360 7 H s
101 1.971616 5 H s 49 -1.921678 3 N s
56 -1.820327 3 N pz 55 1.128426 3 N py
Vector 25 Occ=0.000000D+00 E= 1.525787D-01
MO Center= -1.4D-01, -1.9D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.205135 7 H s 130 -1.848623 8 H s
56 1.697252 3 N pz 49 -1.642022 3 N s
53 -1.615599 3 N s 10 -1.586637 1 C s
55 1.508341 3 N py 131 1.249830 8 H s
101 -1.157304 5 H s 121 1.135675 7 H s
Vector 26 Occ=0.000000D+00 E= 1.582122D-01
MO Center= 3.8D-01, -3.4D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.429489 2 H s 101 -2.171427 5 H s
130 1.920097 8 H s 121 1.767575 7 H s
14 -1.703481 1 C s 111 -1.689613 6 H s
16 1.453490 1 C py 55 1.167590 3 N py
53 1.134109 3 N s 12 -0.935212 1 C py
Vector 27 Occ=0.000000D+00 E= 1.779240D-01
MO Center= 7.1D-01, 5.1D-01, -8.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.192400 6 H s 120 -2.485728 7 H s
33 -2.331201 2 H s 101 2.173931 5 H s
55 -2.097475 3 N py 16 -1.996370 1 C py
14 -1.720299 1 C s 100 1.648835 5 H s
54 0.996448 3 N px 32 -0.990717 2 H s
Vector 28 Occ=0.000000D+00 E= 1.929758D-01
MO Center= 5.1D-01, -4.2D-02, 2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.863453 2 H s 56 -2.549778 3 N pz
10 -2.301750 1 C s 100 2.098731 5 H s
120 -1.814231 7 H s 110 -1.617665 6 H s
14 -1.372026 1 C s 15 1.268837 1 C px
16 1.178191 1 C py 121 -1.145359 7 H s
Vector 29 Occ=0.000000D+00 E= 2.016098D-01
MO Center= 4.4D-01, 4.1D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -3.244567 6 H s 14 3.156119 1 C s
101 2.744065 5 H s 33 -2.620702 2 H s
121 2.447196 7 H s 100 -2.231286 5 H s
55 1.724052 3 N py 53 -1.581488 3 N s
32 1.303541 2 H s 17 -1.159499 1 C pz
Vector 30 Occ=0.000000D+00 E= 2.124614D-01
MO Center= -4.4D-01, 2.0D-02, -8.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.546556 1 C s 54 1.939718 3 N px
83 1.874391 4 O px 16 1.682600 1 C py
10 -1.532266 1 C s 33 1.527027 2 H s
53 -1.512039 3 N s 101 -1.430907 5 H s
121 -1.432860 7 H s 78 1.214997 4 O s
Vector 31 Occ=0.000000D+00 E= 2.188500D-01
MO Center= -2.0D-01, -5.4D-01, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.229297 1 C s 130 -4.116261 8 H s
33 -3.668802 2 H s 17 -3.465020 1 C pz
32 -3.432584 2 H s 16 -2.718239 1 C py
101 2.512725 5 H s 49 2.340194 3 N s
110 -1.989954 6 H s 15 1.944557 1 C px
Vector 32 Occ=0.000000D+00 E= 2.422994D-01
MO Center= -6.1D-01, -3.2D-01, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.176073 1 C s 82 -4.971398 4 O s
10 4.156495 1 C s 83 -2.588970 4 O px
130 2.377526 8 H s 110 -2.266443 6 H s
17 -1.895356 1 C pz 131 -1.827420 8 H s
55 1.280796 3 N py 85 1.260961 4 O pz
Vector 33 Occ=0.000000D+00 E= 2.528194D-01
MO Center= 4.8D-01, 2.8D-02, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -18.628287 3 N s 14 17.528209 1 C s
10 7.056961 1 C s 120 4.109305 7 H s
110 3.348526 6 H s 33 -3.288877 2 H s
82 -3.244065 4 O s 54 2.887877 3 N px
15 2.694731 1 C px 55 2.702600 3 N py
Vector 34 Occ=0.000000D+00 E= 2.604106D-01
MO Center= -6.3D-01, -4.5D-01, 5.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -7.771803 3 N s 14 7.135697 1 C s
16 4.970336 1 C py 82 4.464676 4 O s
130 -3.483104 8 H s 101 -3.028650 5 H s
84 -2.885809 4 O py 33 2.481020 2 H s
56 -2.184600 3 N pz 54 1.827802 3 N px
Vector 35 Occ=0.000000D+00 E= 2.657504D-01
MO Center= -8.6D-01, -1.4D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.277384 3 N s 85 3.318926 4 O pz
110 -2.460907 6 H s 130 2.397750 8 H s
100 -2.370667 5 H s 15 2.299668 1 C px
54 -1.909905 3 N px 120 -1.894820 7 H s
131 1.720218 8 H s 82 -1.514618 4 O s
Vector 36 Occ=0.000000D+00 E= 2.965684D-01
MO Center= 1.0D-01, -7.2D-02, 4.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.616587 1 C s 53 -8.452127 3 N s
10 3.790186 1 C s 101 -2.788308 5 H s
33 -2.447633 2 H s 32 -2.247868 2 H s
100 -2.201295 5 H s 110 1.810194 6 H s
49 -1.614005 3 N s 54 1.459403 3 N px
Vector 37 Occ=0.000000D+00 E= 3.355172D-01
MO Center= -7.1D-01, 2.6D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.833300 4 O s 14 -10.030943 1 C s
53 -4.794055 3 N s 10 -3.366627 1 C s
101 2.628633 5 H s 83 2.595996 4 O px
130 -2.601162 8 H s 120 2.506473 7 H s
78 -2.269967 4 O s 15 2.195978 1 C px
Vector 38 Occ=0.000000D+00 E= 4.345992D-01
MO Center= 1.1D-01, -1.2D-01, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.872511 1 C s 16 3.634013 1 C py
14 3.173777 1 C s 101 -3.053796 5 H s
100 -2.879803 5 H s 33 2.029690 2 H s
53 -1.867920 3 N s 32 1.851872 2 H s
17 1.628286 1 C pz 6 -1.362516 1 C s
Vector 39 Occ=0.000000D+00 E= 4.685178D-01
MO Center= 3.9D-01, 5.2D-02, 3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.012578 1 C s 10 12.564669 1 C s
49 -4.963243 3 N s 82 -3.966135 4 O s
53 -3.431319 3 N s 6 -3.326936 1 C s
13 -3.263437 1 C pz 32 -2.986892 2 H s
56 -2.833413 3 N pz 33 -2.543183 2 H s
Vector 40 Occ=0.000000D+00 E= 4.996293D-01
MO Center= 6.9D-01, 1.4D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.234005 6 H s 120 -3.013392 7 H s
10 2.485852 1 C s 130 2.370729 8 H s
14 -2.345541 1 C s 55 -2.146324 3 N py
12 -1.798707 1 C py 33 1.749614 2 H s
109 -1.471616 6 H s 49 1.437649 3 N s
Vector 41 Occ=0.000000D+00 E= 5.160530D-01
MO Center= -4.6D-01, -3.1D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.602044 8 H s 10 2.975330 1 C s
100 -2.967534 5 H s 12 2.731982 1 C py
129 -1.621217 8 H s 82 -1.557720 4 O s
32 1.482159 2 H s 85 1.485827 4 O pz
53 -1.429702 3 N s 13 1.095296 1 C pz
Vector 42 Occ=0.000000D+00 E= 5.421303D-01
MO Center= 4.0D-01, -3.5D-01, 4.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.907091 1 C s 14 7.740206 1 C s
53 -4.590278 3 N s 82 -4.339967 4 O s
32 -4.098270 2 H s 6 -3.726149 1 C s
100 -3.083729 5 H s 120 2.572202 7 H s
24 -1.943301 1 C dxx 29 -1.915561 1 C dzz
Vector 43 Occ=0.000000D+00 E= 5.486035D-01
MO Center= 5.4D-01, -2.4D-01, 6.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.167500 1 C s 53 -5.157314 3 N s
11 3.934451 1 C px 49 -3.295266 3 N s
6 -2.701860 1 C s 78 2.434710 4 O s
17 -2.019136 1 C pz 130 -1.863359 8 H s
24 -1.754350 1 C dxx 14 1.641105 1 C s
Vector 44 Occ=0.000000D+00 E= 5.647415D-01
MO Center= 1.9D-01, -7.5D-02, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.320815 1 C py 32 2.248266 2 H s
100 -2.140470 5 H s 49 -2.088150 3 N s
110 2.044577 6 H s 10 2.029952 1 C s
33 -2.015412 2 H s 101 1.837958 5 H s
11 -1.715305 1 C px 130 -1.223867 8 H s
Vector 45 Occ=0.000000D+00 E= 5.949310D-01
MO Center= 3.6D-01, 4.4D-01, -4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.028023 1 C s 49 5.585173 3 N s
10 5.129106 1 C s 120 -4.851325 7 H s
53 4.814188 3 N s 110 -4.691558 6 H s
82 -3.354651 4 O s 56 -2.234546 3 N pz
100 -2.068944 5 H s 11 -1.988944 1 C px
Vector 46 Occ=0.000000D+00 E= 6.069742D-01
MO Center= 1.0D-01, 4.6D-02, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.578160 1 C s 82 -4.515065 4 O s
11 -3.046327 1 C px 53 2.752400 3 N s
6 -2.052643 1 C s 83 -1.920578 4 O px
14 -1.855272 1 C s 78 -1.619186 4 O s
110 -1.591578 6 H s 130 1.413293 8 H s
Vector 47 Occ=0.000000D+00 E= 6.364552D-01
MO Center= 4.2D-01, 2.4D-01, 6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.688986 1 C s 14 2.547065 1 C s
53 -2.522666 3 N s 111 -1.623565 6 H s
110 1.486770 6 H s 51 -1.468595 3 N py
130 -1.410967 8 H s 121 0.974703 7 H s
12 0.941234 1 C py 50 0.924482 3 N px
Vector 48 Occ=0.000000D+00 E= 6.491240D-01
MO Center= 3.7D-01, 6.0D-02, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.412929 1 C s 53 -7.427348 3 N s
49 2.756742 3 N s 10 2.619259 1 C s
12 2.259352 1 C py 54 1.937625 3 N px
31 1.575239 2 H s 109 -1.582033 6 H s
130 -1.573668 8 H s 33 -1.549490 2 H s
Vector 49 Occ=0.000000D+00 E= 6.669930D-01
MO Center= 2.6D-01, 2.6D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.419682 1 C s 82 -6.808955 4 O s
14 3.857876 1 C s 49 3.806736 3 N s
6 -2.848551 1 C s 11 -2.472930 1 C px
83 -2.390827 4 O px 29 -1.917599 1 C dzz
78 -1.456730 4 O s 27 -1.414553 1 C dyy
Vector 50 Occ=0.000000D+00 E= 6.971116D-01
MO Center= 3.1D-01, 1.5D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.593437 1 C s 6 -2.924172 1 C s
53 -2.906805 3 N s 27 -1.862941 1 C dyy
52 1.700182 3 N pz 29 -1.546188 1 C dzz
49 -1.474354 3 N s 24 -1.390375 1 C dxx
120 1.315888 7 H s 54 1.234339 3 N px
Vector 51 Occ=0.000000D+00 E= 7.391461D-01
MO Center= -1.0D-01, -2.9D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.243838 1 C s 53 -6.267481 3 N s
14 5.851507 1 C s 6 -2.728042 1 C s
82 -2.211720 4 O s 29 -1.749324 1 C dzz
51 -1.683817 3 N py 49 1.672592 3 N s
55 1.535890 3 N py 24 -1.414048 1 C dxx
Vector 52 Occ=0.000000D+00 E= 7.572645D-01
MO Center= 1.4D+00, 9.2D-01, -4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.810965 3 N s 10 -5.155668 1 C s
14 -5.114422 1 C s 49 -3.729134 3 N s
45 1.834911 3 N s 51 -1.644439 3 N py
52 1.627629 3 N pz 50 -1.583136 3 N px
11 -1.330802 1 C px 32 1.299842 2 H s
Vector 53 Occ=0.000000D+00 E= 8.047222D-01
MO Center= 4.1D-01, 1.2D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.437658 3 N s 49 -8.565467 3 N s
14 -7.606821 1 C s 10 3.634456 1 C s
52 -2.973556 3 N pz 45 2.933730 3 N s
78 -2.373160 4 O s 120 -1.907649 7 H s
15 -1.671575 1 C px 68 1.608914 3 N dzz
Vector 54 Occ=0.000000D+00 E= 8.446540D-01
MO Center= 2.7D-01, -1.9D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.235781 1 C s 53 4.933414 3 N s
49 -3.780274 3 N s 14 -2.912559 1 C s
51 2.629896 3 N py 82 -2.143011 4 O s
109 -1.719022 6 H s 110 -1.651293 6 H s
6 -1.404215 1 C s 45 1.398271 3 N s
Vector 55 Occ=0.000000D+00 E= 8.501686D-01
MO Center= 3.3D-01, 1.5D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.414486 1 C s 53 3.618479 3 N s
49 -3.300627 3 N s 82 -1.852037 4 O s
52 -1.677714 3 N pz 14 -1.618164 1 C s
45 1.096987 3 N s 120 -1.077668 7 H s
119 -0.942511 7 H s 50 0.917777 3 N px
Vector 56 Occ=0.000000D+00 E= 9.381383D-01
MO Center= 1.0D-01, 6.7D-02, -8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.353820 3 N s 78 5.219533 4 O s
10 -3.095385 1 C s 82 -2.778699 4 O s
50 -2.524140 3 N px 53 1.940208 3 N s
129 -1.851438 8 H s 12 -1.665582 1 C py
45 -1.520522 3 N s 13 1.400577 1 C pz
Vector 57 Occ=0.000000D+00 E= 9.640067D-01
MO Center= -2.4D-02, 4.0D-02, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138336 1 C s 49 -5.057179 3 N s
14 2.619176 1 C s 50 2.411524 3 N px
82 -2.256366 4 O s 81 -1.884995 4 O pz
13 -1.808017 1 C pz 129 -1.741878 8 H s
109 1.564568 6 H s 80 -1.532100 4 O py
Vector 58 Occ=0.000000D+00 E= 1.012714D+00
MO Center= 4.1D-01, 3.2D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.345065 1 C s 49 -4.800444 3 N s
14 4.552370 1 C s 82 -4.071701 4 O s
78 2.692737 4 O s 119 2.398761 7 H s
13 -2.366704 1 C pz 6 -2.136619 1 C s
51 2.014750 3 N py 52 1.871600 3 N pz
Vector 59 Occ=0.000000D+00 E= 1.024705D+00
MO Center= 1.8D-01, 1.4D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.877882 1 C s 78 2.802994 4 O s
10 2.311874 1 C s 82 -2.213315 4 O s
12 2.171343 1 C py 51 -1.987042 3 N py
6 -1.706122 1 C s 49 -1.708696 3 N s
109 1.637176 6 H s 79 1.312858 4 O px
Vector 60 Occ=0.000000D+00 E= 1.037248D+00
MO Center= -9.9D-01, -2.4D-01, 2.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 6.171993 4 O s 14 -5.451068 1 C s
49 -2.828585 3 N s 11 2.593129 1 C px
78 -2.565149 4 O s 79 1.790059 4 O px
10 -1.558757 1 C s 53 -1.563723 3 N s
74 1.402911 4 O s 28 -1.331790 1 C dyz
Vector 61 Occ=0.000000D+00 E= 1.091773D+00
MO Center= -7.8D-01, -5.2D-01, 4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.230869 4 O s 82 -2.580348 4 O s
81 1.858478 4 O pz 14 1.711611 1 C s
74 -1.575628 4 O s 11 1.317836 1 C px
10 -1.309677 1 C s 79 1.057169 4 O px
15 -0.994394 1 C px 85 -0.822162 4 O pz
Vector 62 Occ=0.000000D+00 E= 1.143358D+00
MO Center= -7.1D-03, -9.5D-02, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.433425 1 C s 11 -3.214351 1 C px
14 3.150044 1 C s 82 -2.345535 4 O s
49 -1.347309 3 N s 53 -1.328748 3 N s
52 1.313357 3 N pz 16 1.262531 1 C py
50 1.225534 3 N px 100 -1.209460 5 H s
Vector 63 Occ=0.000000D+00 E= 1.151009D+00
MO Center= -5.1D-01, -6.9D-03, 5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.785361 4 O s 11 3.414016 1 C px
10 -2.346704 1 C s 14 2.353961 1 C s
80 1.856113 4 O py 53 -1.837386 3 N s
79 1.788761 4 O px 74 -1.461527 4 O s
26 -1.140120 1 C dxz 82 -0.953859 4 O s
Vector 64 Occ=0.000000D+00 E= 1.160813D+00
MO Center= -1.4D-01, -4.4D-02, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.615396 1 C s 14 2.560707 1 C s
31 2.508635 2 H s 49 -2.385041 3 N s
33 -2.056832 2 H s 12 2.017549 1 C py
16 -2.017995 1 C py 25 1.946687 1 C dxy
27 -1.858186 1 C dyy 6 -1.814177 1 C s
Vector 65 Occ=0.000000D+00 E= 1.195830D+00
MO Center= -7.5D-02, -2.1D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.023804 1 C s 78 -4.973301 4 O s
14 3.321659 1 C s 12 -2.952238 1 C py
13 -2.787950 1 C pz 99 2.759417 5 H s
129 2.508494 8 H s 6 -2.087643 1 C s
82 -2.021966 4 O s 27 -1.870672 1 C dyy
Vector 66 Occ=0.000000D+00 E= 1.222900D+00
MO Center= 3.3D-01, -3.1D-02, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.104635 1 C s 53 -2.777717 3 N s
10 1.914778 1 C s 25 1.890234 1 C dxy
12 1.861473 1 C py 52 -1.765578 3 N pz
100 -1.612097 5 H s 49 1.550476 3 N s
31 1.149116 2 H s 29 -1.105594 1 C dzz
Vector 67 Occ=0.000000D+00 E= 1.250941D+00
MO Center= 3.1D-01, -7.5D-02, 2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.484971 3 N s 78 -3.085201 4 O s
49 2.825824 3 N s 11 -2.322672 1 C px
26 2.302940 1 C dxz 110 -2.205025 6 H s
13 1.592005 1 C pz 14 -1.518309 1 C s
119 -1.336769 7 H s 129 1.099614 8 H s
Vector 68 Occ=0.000000D+00 E= 1.295726D+00
MO Center= 4.9D-01, -1.0D-01, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.251000 3 N s 53 3.714249 3 N s
13 3.020298 1 C pz 120 -2.678457 7 H s
82 -2.460182 4 O s 109 -2.007806 6 H s
14 -1.965456 1 C s 78 1.874462 4 O s
52 -1.783873 3 N pz 119 -1.576227 7 H s
Vector 69 Occ=0.000000D+00 E= 1.325196D+00
MO Center= -2.3D-01, -4.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.645184 1 C px 82 2.656256 4 O s
78 2.306544 4 O s 130 -2.103199 8 H s
53 -1.638199 3 N s 13 1.568383 1 C pz
28 -1.471640 1 C dyz 83 1.051891 4 O px
39 -0.973434 2 H pz 52 -0.896605 3 N pz
Vector 70 Occ=0.000000D+00 E= 1.355857D+00
MO Center= 4.4D-01, 5.9D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.195094 6 H s 49 2.164087 3 N s
53 1.690775 3 N s 82 -1.668009 4 O s
13 1.489407 1 C pz 100 -1.432837 5 H s
78 1.393568 4 O s 116 1.331901 6 H py
32 1.258125 2 H s 130 1.201652 8 H s
Vector 71 Occ=0.000000D+00 E= 1.405570D+00
MO Center= -5.6D-01, -6.2D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.659801 8 H s 10 -2.133854 1 C s
14 -2.086571 1 C s 78 -2.006578 4 O s
32 1.579814 2 H s 137 1.570288 8 H pz
12 1.555613 1 C py 26 -1.318563 1 C dxz
28 -1.047823 1 C dyz 85 0.939109 4 O pz
Vector 72 Occ=0.000000D+00 E= 1.420710D+00
MO Center= 1.7D-01, -9.7D-02, 5.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.530342 5 H s 12 -2.899164 1 C py
31 -2.409770 2 H s 10 2.320775 1 C s
100 2.109544 5 H s 29 -2.077659 1 C dzz
32 -1.930018 2 H s 107 -1.934416 5 H pz
28 -1.797668 1 C dyz 8 -1.581120 1 C py
Vector 73 Occ=0.000000D+00 E= 1.456382D+00
MO Center= 2.4D-01, -2.2D-01, 6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -6.259103 1 C s 6 6.000625 1 C s
31 -4.175615 2 H s 27 4.009901 1 C dyy
29 3.527673 1 C dzz 99 -3.362225 5 H s
24 2.640429 1 C dxx 13 2.626246 1 C pz
38 -2.437163 2 H py 25 -1.954283 1 C dxy
Vector 74 Occ=0.000000D+00 E= 1.524925D+00
MO Center= 5.3D-01, 2.2D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.212610 1 C s 49 6.458512 3 N s
6 -4.959978 1 C s 14 4.311917 1 C s
29 -3.875465 1 C dzz 24 -3.677304 1 C dxx
82 -3.180465 4 O s 120 -3.007005 7 H s
27 -2.752236 1 C dyy 110 -2.691444 6 H s
Vector 75 Occ=0.000000D+00 E= 1.533113D+00
MO Center= 2.4D-01, 5.5D-02, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.161882 1 C s 53 -5.965429 3 N s
6 -5.724541 1 C s 14 5.247570 1 C s
24 -5.203688 1 C dxx 27 -5.128742 1 C dyy
29 -4.409771 1 C dzz 82 -3.441352 4 O s
100 -2.087263 5 H s 32 -2.029546 2 H s
Vector 76 Occ=0.000000D+00 E= 1.636127D+00
MO Center= 5.3D-01, 4.4D-01, -3.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.364259 3 N s 119 -2.564846 7 H s
109 -2.490556 6 H s 65 -1.931304 3 N dxz
6 -1.560167 1 C s 14 1.555083 1 C s
82 -1.399367 4 O s 127 -1.247739 7 H pz
26 1.142777 1 C dxz 27 -1.144702 1 C dyy
Vector 77 Occ=0.000000D+00 E= 1.655207D+00
MO Center= 6.2D-01, 4.2D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.561751 1 C s 6 -2.593973 1 C s
14 2.198869 1 C s 29 -2.151869 1 C dzz
27 -1.900621 1 C dyy 13 -1.858060 1 C pz
67 1.712924 3 N dyz 53 -1.594490 3 N s
82 -1.469768 4 O s 49 -1.459001 3 N s
Vector 78 Occ=0.000000D+00 E= 1.665033D+00
MO Center= 5.5D-01, 2.3D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.217514 3 N py 99 -2.192442 5 H s
28 2.073462 1 C dyz 10 -1.991113 1 C s
78 1.864863 4 O s 26 -1.757492 1 C dxz
64 -1.715576 3 N dxy 14 -1.682954 1 C s
29 1.642379 1 C dzz 49 -1.594661 3 N s
Vector 79 Occ=0.000000D+00 E= 1.789651D+00
MO Center= 6.7D-01, 4.4D-01, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.997885 7 H s 52 4.179755 3 N pz
67 -2.675479 3 N dyz 10 -2.485568 1 C s
50 -2.204158 3 N px 49 2.163950 3 N s
127 1.827547 7 H pz 68 -1.779408 3 N dzz
45 -1.533785 3 N s 53 -1.397906 3 N s
Vector 80 Occ=0.000000D+00 E= 1.821666D+00
MO Center= 6.4D-01, 3.3D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.098108 6 H s 51 -4.331289 3 N py
10 -3.743357 1 C s 64 2.675915 3 N dxy
116 -2.088428 6 H py 52 1.995366 3 N pz
49 1.788921 3 N s 65 -1.725094 3 N dxz
66 -1.513002 3 N dyy 45 -1.327911 3 N s
Vector 81 Occ=0.000000D+00 E= 1.890583D+00
MO Center= -6.2D-01, -2.0D-01, -9.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.839814 3 N s 14 1.797552 1 C s
119 -1.713668 7 H s 109 1.449605 6 H s
31 1.219110 2 H s 51 -1.155347 3 N py
27 -1.092801 1 C dyy 78 1.075508 4 O s
67 0.992006 3 N dyz 49 0.944261 3 N s
Vector 82 Occ=0.000000D+00 E= 2.063133D+00
MO Center= -4.9D-01, -2.6D-01, -1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.475422 4 O s 49 -2.702027 3 N s
109 2.359815 6 H s 10 2.041574 1 C s
129 -1.985079 8 H s 26 -1.753436 1 C dxz
79 1.637351 4 O px 6 -1.484435 1 C s
81 -1.478988 4 O pz 29 -1.347547 1 C dzz
Vector 83 Occ=0.000000D+00 E= 2.121873D+00
MO Center= -1.7D-01, -7.6D-02, 3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.760887 3 N s 14 2.300690 1 C s
25 -2.194178 1 C dxy 119 -1.744334 7 H s
63 -1.452012 3 N dxx 93 -1.384216 4 O dxy
66 -1.163273 3 N dyy 129 1.083070 8 H s
81 1.056936 4 O pz 94 1.040673 4 O dxz
Vector 84 Occ=0.000000D+00 E= 2.171175D+00
MO Center= 2.9D-01, 1.4D-01, 2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -5.378780 3 N s 49 4.936012 3 N s
68 -3.312353 3 N dzz 119 3.309307 7 H s
10 -3.169178 1 C s 14 3.103385 1 C s
78 2.915303 4 O s 66 -2.855866 3 N dyy
45 -2.774281 3 N s 63 -2.470420 3 N dxx
Vector 85 Occ=0.000000D+00 E= 2.228243D+00
MO Center= -2.7D-02, 5.0D-03, -4.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.997748 4 O s 66 2.508804 3 N dyy
109 -2.420849 6 H s 68 2.400560 3 N dzz
24 -2.125512 1 C dxx 10 -2.104556 1 C s
79 1.898253 4 O px 6 -1.772645 1 C s
119 -1.756435 7 H s 14 -1.715577 1 C s
Vector 86 Occ=0.000000D+00 E= 2.317014D+00
MO Center= -9.0D-01, -4.6D-01, -8.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.381924 8 H s 78 7.028642 4 O s
81 -3.083601 4 O pz 137 -2.586182 8 H pz
80 -2.221585 4 O py 96 2.203096 4 O dyz
10 2.108089 1 C s 136 -1.647715 8 H py
24 -1.520375 1 C dxx 6 -1.509330 1 C s
Vector 87 Occ=0.000000D+00 E= 2.565579D+00
MO Center= -1.4D-01, -9.6D-02, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.349653 5 H s 31 -2.020405 2 H s
78 1.790624 4 O s 109 -1.618333 6 H s
10 1.600348 1 C s 12 -1.543391 1 C py
14 1.372238 1 C s 81 -1.190931 4 O pz
13 -1.087319 1 C pz 119 1.007385 7 H s
Vector 88 Occ=0.000000D+00 E= 2.690268D+00
MO Center= -1.6D-01, -1.9D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.203881 1 C s 49 3.130962 3 N s
119 -2.058048 7 H s 129 1.757493 8 H s
82 -1.605885 4 O s 53 -1.517302 3 N s
78 1.444129 4 O s 92 -1.248554 4 O dxx
99 -1.018796 5 H s 130 -1.002806 8 H s
Vector 89 Occ=0.000000D+00 E= 2.818343D+00
MO Center= 2.2D-01, -1.2D-03, 6.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.876146 1 C s 99 3.893856 5 H s
10 -3.451765 1 C s 31 3.258382 2 H s
109 2.047944 6 H s 78 1.820245 4 O s
6 -1.625614 1 C s 52 1.316120 3 N pz
119 1.266640 7 H s 98 -1.187217 5 H s
Vector 90 Occ=0.000000D+00 E= 2.862076D+00
MO Center= 5.4D-01, 4.2D-01, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.652316 3 N s 53 -3.840091 3 N s
119 -3.553743 7 H s 109 -3.371615 6 H s
99 2.463142 5 H s 14 1.905224 1 C s
10 -1.886037 1 C s 31 1.812806 2 H s
6 -1.710093 1 C s 50 -1.317462 3 N px
Vector 91 Occ=0.000000D+00 E= 2.927773D+00
MO Center= 4.2D-01, -2.3D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.856633 2 H s 99 -2.552226 5 H s
14 2.460935 1 C s 49 1.923161 3 N s
12 1.866997 1 C py 109 -1.667548 6 H s
119 1.462323 7 H s 78 1.437157 4 O s
11 -1.260607 1 C px 13 1.193875 1 C pz
Vector 92 Occ=0.000000D+00 E= 3.140022D+00
MO Center= -5.7D-01, -2.1D-01, 2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.424623 4 O s 82 -3.844212 4 O s
14 3.642613 1 C s 99 2.037878 5 H s
97 -2.003370 4 O dzz 95 -1.875698 4 O dyy
92 -1.633948 4 O dxx 130 1.243922 8 H s
101 -1.096446 5 H s 74 -0.968388 4 O s
Vector 93 Occ=0.000000D+00 E= 3.232355D+00
MO Center= 3.2D-01, -2.3D-01, 3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.039586 4 O s 10 -1.539633 1 C s
14 -1.423525 1 C s 53 1.330405 3 N s
31 -1.302036 2 H s 25 -1.158334 1 C dxy
19 0.987557 1 C dxy 12 -0.866972 1 C py
119 0.818937 7 H s 27 0.811996 1 C dyy
Vector 94 Occ=0.000000D+00 E= 3.308678D+00
MO Center= -1.4D-01, -7.7D-02, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.694343 4 O s 82 -2.119693 4 O s
129 -1.693188 8 H s 97 -1.132890 4 O dzz
109 1.118798 6 H s 28 1.113074 1 C dyz
22 -1.106748 1 C dyz 95 -1.065437 4 O dyy
92 -1.029881 4 O dxx 53 0.794772 3 N s
Vector 95 Occ=0.000000D+00 E= 3.385325D+00
MO Center= 1.6D-01, -1.5D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.116102 3 N s 78 -3.026816 4 O s
26 1.965929 1 C dxz 11 -1.940869 1 C px
10 -1.632975 1 C s 7 -1.379007 1 C px
25 -1.359713 1 C dxy 12 -1.256327 1 C py
52 1.238026 3 N pz 8 -1.155404 1 C py
Vector 96 Occ=0.000000D+00 E= 3.425420D+00
MO Center= 1.2D-01, -1.0D-01, 4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.501956 4 O s 49 -2.673668 3 N s
11 1.703553 1 C px 26 -1.604783 1 C dxz
25 -1.432150 1 C dxy 7 1.384429 1 C px
79 1.323531 4 O px 119 1.086849 7 H s
28 -1.017096 1 C dyz 31 -0.919414 2 H s
Vector 97 Occ=0.000000D+00 E= 3.467947D+00
MO Center= 1.8D-01, -1.2D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.464958 3 N s 78 -2.196125 4 O s
24 1.348562 1 C dxx 109 -1.297432 6 H s
50 -0.980674 3 N px 11 -0.917513 1 C px
28 0.904536 1 C dyz 14 -0.886458 1 C s
7 -0.807704 1 C px 18 -0.797989 1 C dxx
Vector 98 Occ=0.000000D+00 E= 3.521774D+00
MO Center= 2.6D-01, -5.0D-02, 3.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.523982 3 N s 10 -3.663894 1 C s
31 -3.162481 2 H s 99 -2.935197 5 H s
9 2.798604 1 C pz 13 2.696428 1 C pz
78 2.358533 4 O s 6 2.223888 1 C s
27 2.213448 1 C dyy 50 -2.065897 3 N px
Vector 99 Occ=0.000000D+00 E= 3.564432D+00
MO Center= 1.2D-01, -1.9D-01, 2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.783995 2 H s 8 2.391727 1 C py
99 -2.383133 5 H s 28 1.768751 1 C dyz
7 -1.703951 1 C px 12 1.451879 1 C py
38 1.256139 2 H py 27 -1.024964 1 C dyy
107 1.020659 5 H pz 4 -0.933690 1 C py
Vector 100 Occ=0.000000D+00 E= 3.642459D+00
MO Center= -1.2D-01, -1.5D-01, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.696012 3 N s 79 -1.407061 4 O px
99 1.340504 5 H s 9 -1.212499 1 C pz
129 1.205838 8 H s 8 -1.097170 1 C py
10 -1.101254 1 C s 109 -1.094359 6 H s
28 -1.034087 1 C dyz 78 -0.986775 4 O s
Vector 101 Occ=0.000000D+00 E= 3.774391D+00
MO Center= 7.5D-01, 5.2D-01, -5.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.962149 1 C dxy 110 0.945522 6 H s
120 -0.834516 7 H s 31 0.732292 2 H s
127 -0.725145 7 H pz 99 -0.717344 5 H s
28 0.695277 1 C dyz 124 0.679340 7 H pz
67 -0.617128 3 N dyz 8 0.593221 1 C py
Vector 102 Occ=0.000000D+00 E= 3.795408D+00
MO Center= -3.5D-01, -8.4D-02, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.472929 1 C s 26 0.883339 1 C dxz
14 0.847683 1 C s 133 -0.807771 8 H py
120 -0.559581 7 H s 114 -0.529179 6 H pz
6 -0.521695 1 C s 12 -0.503750 1 C py
51 -0.506210 3 N py 134 0.485789 8 H pz
Vector 103 Occ=0.000000D+00 E= 3.846750D+00
MO Center= 9.5D-01, 2.3D-01, -7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.584061 3 N s 109 -1.959813 6 H s
78 -1.637934 4 O s 10 1.388137 1 C s
11 -1.313856 1 C px 53 1.075311 3 N s
50 -1.050727 3 N px 122 -0.836592 7 H px
31 0.799446 2 H s 26 0.757636 1 C dxz
Vector 104 Occ=0.000000D+00 E= 3.878961D+00
MO Center= 1.2D-01, 3.5D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.416637 3 N s 53 1.960810 3 N s
119 -1.938604 7 H s 78 -1.006137 4 O s
12 -0.985326 1 C py 11 -0.921208 1 C px
10 0.904815 1 C s 51 -0.895076 3 N py
116 0.834098 6 H py 109 -0.816244 6 H s
Vector 105 Occ=0.000000D+00 E= 3.922467D+00
MO Center= 1.4D-01, -4.7D-02, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.710015 1 C s 14 1.080024 1 C s
24 -0.961675 1 C dxx 25 0.838750 1 C dxy
110 -0.837747 6 H s 6 -0.784541 1 C s
49 0.690094 3 N s 105 -0.686987 5 H px
116 0.638052 6 H py 102 0.620551 5 H px
Vector 106 Occ=0.000000D+00 E= 3.944719D+00
MO Center= 8.0D-01, 3.9D-01, -4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.496289 3 N s 120 -1.348668 7 H s
53 1.209767 3 N s 26 -0.856252 1 C dxz
110 -0.857736 6 H s 127 -0.704102 7 H pz
124 0.619584 7 H pz 78 0.590514 4 O s
48 -0.557461 3 N pz 29 -0.523547 1 C dzz
Vector 107 Occ=0.000000D+00 E= 3.967111D+00
MO Center= 4.0D-01, 2.2D-01, 4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.616428 1 C py 32 0.953091 2 H s
11 -0.887309 1 C px 13 0.737289 1 C pz
51 -0.701398 3 N py 100 -0.701978 5 H s
106 -0.677752 5 H py 49 0.646633 3 N s
110 -0.645733 6 H s 39 -0.608427 2 H pz
Vector 108 Occ=0.000000D+00 E= 4.013452D+00
MO Center= 7.3D-01, 5.8D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.497435 1 C s 6 1.453250 1 C s
52 -1.074044 3 N pz 24 0.947177 1 C dxx
7 0.837791 1 C px 67 0.830123 3 N dyz
114 -0.716218 6 H pz 14 -0.699178 1 C s
123 0.683749 7 H py 27 0.676972 1 C dyy
Vector 109 Occ=0.000000D+00 E= 4.028404D+00
MO Center= 1.8D-01, 2.1D-02, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.871496 5 H s 31 1.716467 2 H s
8 1.298181 1 C py 12 1.276615 1 C py
28 1.252474 1 C dyz 11 -1.038266 1 C px
9 0.805133 1 C pz 78 0.751778 4 O s
13 0.715122 1 C pz 38 0.652112 2 H py
Vector 110 Occ=0.000000D+00 E= 4.095754D+00
MO Center= 6.4D-03, -3.1D-01, 9.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.809284 3 N s 14 -0.706858 1 C s
129 -0.649123 8 H s 132 -0.650859 8 H px
10 -0.595747 1 C s 119 0.584489 7 H s
130 0.553030 8 H s 24 0.542732 1 C dxx
26 -0.525462 1 C dxz 103 0.496414 5 H py
Vector 111 Occ=0.000000D+00 E= 4.109466D+00
MO Center= 2.3D-01, -4.7D-01, 4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.370068 1 C px 10 -1.108947 1 C s
14 -1.041627 1 C s 109 -0.961826 6 H s
12 0.870966 1 C py 52 -0.870027 3 N pz
119 -0.868398 7 H s 34 0.814168 2 H px
6 0.804675 1 C s 105 -0.712281 5 H px
Vector 112 Occ=0.000000D+00 E= 4.177840D+00
MO Center= 7.7D-02, -3.9D-01, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.765772 1 C s 13 -1.717891 1 C pz
6 -1.542194 1 C s 29 -0.988700 1 C dzz
39 0.876126 2 H pz 78 -0.842277 4 O s
99 0.814296 5 H s 119 -0.804256 7 H s
130 -0.772637 8 H s 14 0.764980 1 C s
Vector 113 Occ=0.000000D+00 E= 4.236246D+00
MO Center= -6.4D-01, -4.5D-01, 6.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.062159 4 O s 130 -1.403936 8 H s
10 -1.280776 1 C s 49 0.987366 3 N s
14 0.884192 1 C s 97 -0.839513 4 O dzz
96 -0.834294 4 O dyz 134 0.832561 8 H pz
11 0.788347 1 C px 13 0.709603 1 C pz
Vector 114 Occ=0.000000D+00 E= 4.377195D+00
MO Center= 4.5D-01, 2.2D-01, 7.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.152462 1 C s 49 -1.516910 3 N s
53 -1.268262 3 N s 46 -1.095985 3 N px
14 0.994510 1 C s 45 0.989266 3 N s
66 0.843107 3 N dyy 68 0.797574 3 N dzz
100 -0.775084 5 H s 109 -0.762629 6 H s
Vector 115 Occ=0.000000D+00 E= 4.537887D+00
MO Center= 5.3D-01, 1.8D-01, 1.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.488326 7 H s 10 1.424964 1 C s
109 -1.336135 6 H s 45 1.207349 3 N s
48 -1.172510 3 N pz 66 1.007484 3 N dyy
14 -0.985781 1 C s 68 0.939106 3 N dzz
13 -0.771902 1 C pz 46 -0.741184 3 N px
Vector 116 Occ=0.000000D+00 E= 4.930130D+00
MO Center= 7.9D-01, 4.1D-01, -8.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.219702 7 H s 109 2.128285 6 H s
47 -1.787270 3 N py 67 1.686844 3 N dyz
51 -1.129883 3 N py 68 1.035111 3 N dzz
65 -0.937799 3 N dxz 66 -0.895415 3 N dyy
48 -0.886969 3 N pz 43 0.870044 3 N py
Vector 117 Occ=0.000000D+00 E= 5.052353D+00
MO Center= -5.5D-01, -1.6D-01, -1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.129679 4 O py 72 -0.910955 4 O py
67 -0.880980 3 N dyz 49 0.783489 3 N s
80 -0.774398 4 O py 6 -0.737395 1 C s
61 0.733918 3 N dyz 77 -0.701712 4 O pz
10 0.670878 1 C s 81 0.594256 4 O pz
Vector 118 Occ=0.000000D+00 E= 5.071980D+00
MO Center= 5.9D-01, 3.3D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.681006 3 N dxy 109 1.634317 6 H s
48 1.252980 3 N pz 67 -1.209129 3 N dyz
52 1.141688 3 N pz 47 -1.123378 3 N py
78 1.105259 4 O s 6 -1.091378 1 C s
119 1.022290 7 H s 51 -0.942820 3 N py
Vector 119 Occ=0.000000D+00 E= 5.145091D+00
MO Center= 1.0D+00, 6.2D-01, -3.2D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.961589 3 N s 59 1.686777 3 N dxz
6 -1.599054 1 C s 52 1.582146 3 N pz
65 -1.545589 3 N dxz 119 1.091592 7 H s
27 -1.048006 1 C dyy 68 -1.031500 3 N dzz
64 0.946613 3 N dxy 14 0.865975 1 C s
Vector 120 Occ=0.000000D+00 E= 5.147532D+00
MO Center= 7.2D-01, 2.9D-01, 1.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.017701 6 H s 119 -1.843771 7 H s
67 1.721486 3 N dyz 51 -1.509308 3 N py
99 1.395104 5 H s 31 -1.268512 2 H s
64 1.254554 3 N dxy 47 -1.130944 3 N py
8 -1.092289 1 C py 28 -0.896930 1 C dyz
Vector 121 Occ=0.000000D+00 E= 5.172985D+00
MO Center= 7.5D-01, 3.0D-01, 7.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.929268 1 C py 58 -0.922071 3 N dxy
65 0.773885 3 N dxz 63 -0.721038 3 N dxx
66 0.710047 3 N dyy 57 0.704820 3 N dxx
64 0.707822 3 N dxy 51 -0.677917 3 N py
60 -0.538843 3 N dyy 35 0.534182 2 H py
Vector 122 Occ=0.000000D+00 E= 5.221792D+00
MO Center= 4.9D-01, 3.5D-01, -5.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.312786 3 N s 119 -1.061539 7 H s
61 0.829543 3 N dyz 9 -0.814965 1 C pz
48 -0.808813 3 N pz 63 -0.777455 3 N dxx
64 -0.758418 3 N dxy 7 0.701237 1 C px
28 -0.703974 1 C dyz 68 0.679915 3 N dzz
Vector 123 Occ=0.000000D+00 E= 5.435328D+00
MO Center= -1.5D-01, -5.1D-03, -9.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.280164 1 C s 75 1.240358 4 O px
71 -0.908591 4 O px 58 0.824163 3 N dxy
52 -0.725450 3 N pz 49 0.707675 3 N s
9 0.679044 1 C pz 82 -0.673188 4 O s
120 -0.627761 7 H s 119 -0.587477 7 H s
Vector 124 Occ=0.000000D+00 E= 5.653349D+00
MO Center= 1.9D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.391363 3 N s 58 1.091560 3 N dxy
75 -1.063559 4 O px 53 0.836164 3 N s
7 -0.779874 1 C px 10 -0.772841 1 C s
71 0.727751 4 O px 64 -0.671588 3 N dxy
26 0.618176 1 C dxz 110 -0.591292 6 H s
Vector 125 Occ=0.000000D+00 E= 5.913979D+00
MO Center= 8.1D-01, 5.8D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.096851 3 N dyz 47 -0.678180 3 N py
62 0.632206 3 N dzz 124 -0.630378 7 H pz
113 -0.577476 6 H py 129 0.574822 8 H s
59 -0.569157 3 N dxz 60 -0.530699 3 N dyy
120 0.525332 7 H s 110 -0.485075 6 H s
Vector 126 Occ=0.000000D+00 E= 5.965455D+00
MO Center= -8.7D-01, -4.1D-01, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.587000 4 O pz 129 1.503176 8 H s
96 -1.090481 4 O dyz 76 0.989833 4 O py
73 -0.961418 4 O pz 97 -0.837037 4 O dzz
134 0.712995 8 H pz 10 -0.700522 1 C s
72 -0.599946 4 O py 7 0.552753 1 C px
Vector 127 Occ=0.000000D+00 E= 6.930711D+00
MO Center= -1.2D+00, -4.5D-01, -2.2D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.887820 4 O dyz 91 -0.873228 4 O dzz
89 0.849455 4 O dyy 97 0.555101 4 O dzz
96 -0.537106 4 O dyz 95 -0.517066 4 O dyy
14 -0.491090 1 C s 53 0.478632 3 N s
49 -0.411033 3 N s 87 -0.399075 4 O dxy
Vector 128 Occ=0.000000D+00 E= 7.049946D+00
MO Center= -1.1D+00, -4.4D-01, -2.0D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.673405 4 O dxy 93 -1.164787 4 O dxy
88 -1.002777 4 O dxz 49 0.949068 3 N s
10 0.697804 1 C s 94 0.682864 4 O dxz
14 0.657227 1 C s 119 -0.567860 7 H s
27 -0.546369 1 C dyy 25 -0.491518 1 C dxy
Vector 129 Occ=0.000000D+00 E= 7.097926D+00
MO Center= -1.1D+00, -4.5D-01, -2.5D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.861661 4 O s 49 -1.327483 3 N s
129 -1.154241 8 H s 88 1.100039 4 O dxz
10 0.917396 1 C s 79 0.862118 4 O px
86 -0.813070 4 O dxx 94 -0.774460 4 O dxz
81 -0.694497 4 O pz 87 0.675291 4 O dxy
Vector 130 Occ=0.000000D+00 E= 7.257441D+00
MO Center= -1.1D+00, -4.5D-01, -3.0D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.380196 4 O s 6 -1.309078 1 C s
90 -1.262467 4 O dyz 79 1.186452 4 O px
88 -1.169616 4 O dxz 94 1.142679 4 O dxz
53 -1.106605 3 N s 24 -0.944181 1 C dxx
96 0.914553 4 O dyz 129 -0.853421 8 H s
Vector 131 Occ=0.000000D+00 E= 7.481856D+00
MO Center= -1.2D+00, -4.5D-01, -2.6D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.936236 8 H s 81 1.445806 4 O pz
90 1.166350 4 O dyz 96 -1.095456 4 O dyz
10 -0.909893 1 C s 80 0.908989 4 O py
137 0.816881 8 H pz 86 -0.793109 4 O dxx
92 0.791886 4 O dxx 94 0.751978 4 O dxz
Vector 132 Occ=0.000000D+00 E= 8.813268D+00
MO Center= 1.3D-01, -1.6D-01, 5.2D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.774573 1 C s 6 5.834040 1 C s
18 -3.203604 1 C dxx 21 -3.211133 1 C dyy
23 -3.211480 1 C dzz 24 -2.991488 1 C dxx
27 -2.986753 1 C dyy 29 -2.944189 1 C dzz
14 2.105172 1 C s 2 -1.814922 1 C s
Vector 133 Occ=0.000000D+00 E= 1.278510D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.952419 3 N s 49 5.499654 3 N s
57 -3.246358 3 N dxx 60 -3.211671 3 N dyy
62 -3.216269 3 N dzz 66 -2.567976 3 N dyy
68 -2.566750 3 N dzz 63 -2.496470 3 N dxx
53 -2.072256 3 N s 14 1.874110 1 C s
Vector 134 Occ=0.000000D+00 E= 1.766301D+01
MO Center= -1.2D+00, -4.5D-01, -1.5D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.899986 4 O s 78 5.408440 4 O s
86 -3.312276 4 O dxx 89 -3.314465 4 O dyy
91 -3.301399 4 O dzz 92 -2.619765 4 O dxx
95 -2.592941 4 O dyy 97 -2.594146 4 O dzz
82 -2.419434 4 O s 14 2.061710 1 C s
Vector 135 Occ=0.000000D+00 E= 3.541710D+01
MO Center= 1.4D-01, -1.6D-01, 5.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.595501 1 C s 6 5.238973 1 C s
2 -4.561488 1 C s 27 -3.175382 1 C dyy
29 -3.181303 1 C dzz 24 -3.120783 1 C dxx
21 -2.806607 1 C dyy 18 -2.791010 1 C dxx
23 -2.804013 1 C dzz 1 2.551211 1 C s
Vector 136 Occ=0.000000D+00 E= 5.056094D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.172857 3 N s 45 5.275799 3 N s
41 -4.438446 3 N s 66 -2.712524 3 N dyy
68 -2.714897 3 N dzz 63 -2.651636 3 N dxx
40 2.636210 3 N s 53 -2.646334 3 N s
57 -2.592113 3 N dxx 60 -2.557157 3 N dyy
Vector 137 Occ=0.000000D+00 E= 6.683613D+01
MO Center= -1.2D+00, -4.5D-01, -1.6D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.444411 4 O s 78 5.276900 4 O s
70 -4.315930 4 O s 69 2.708051 4 O s
82 -2.575760 4 O s 92 -2.347500 4 O dxx
86 -2.321776 4 O dxx 89 -2.326905 4 O dyy
91 -2.317546 4 O dzz 97 -2.321532 4 O dzz
center of mass
--------------
x = -0.05685571 y = -0.01310594 z = 0.03675274
moments of inertia (a.u.)
------------------
83.141621132908 -65.529495881768 13.319163022399
-65.529495881768 175.373747847589 14.582706411218
13.319163022399 14.582706411218 190.112892200947
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.239504 0.162702 0.162702 -0.085901
1 0 1 0 -0.190039 0.060195 0.060195 -0.310429
1 0 0 1 -0.555033 -0.525503 -0.525503 0.495973
2 2 0 0 -18.824408 -47.716662 -47.716662 76.608916
2 1 1 0 -1.053658 -18.104989 -18.104989 35.156320
2 1 0 1 -0.121149 3.745761 3.745761 -7.612671
2 0 2 0 -12.949895 -22.786422 -22.786422 32.622949
2 0 1 1 0.842021 4.489923 4.489923 -8.137826
2 0 0 2 -12.294798 -19.137830 -19.137830 25.980862
Line search:
step= 1.00 grad=-1.7D-03 hess= 8.2D-04 energy= -171.152066 mode=accept
new step= 1.00 predicted energy= -171.152066
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.13817988 -0.15961029 0.51102039
2 H 1.0000 0.64583561 -1.09552355 0.74722063
3 N 7.0000 1.01198125 0.62785599 -0.31833723
4 O 8.0000 -1.16277821 -0.45043915 -0.02268308
5 H 1.0000 -0.06397651 0.38807524 1.42564141
6 H 1.0000 0.57908036 1.51680073 -0.54421262
7 H 1.0000 1.22715664 0.15416822 -1.18852419
8 H 1.0000 -1.04427517 -0.96160950 -0.83396454
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 82.0288322133
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0859007469 -0.3104287482 0.4959732699
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
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 : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 73.3
Time prior to 1st pass: 73.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255214
Stack Space remaining (MW): 62.26 62258252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -171.1520663552 -2.53D+02 1.72D-06 5.65D-08 75.6
d= 0,ls=0.0,diis 2 -171.1520663495 5.73D-09 9.65D-07 1.16D-07 77.7
Total DFT energy = -171.152066349499
One electron energy = -394.861592175604
Coulomb energy = 164.502199707659
Exchange-Corr. energy = -22.821506094863
Nuclear repulsion energy = 82.028832213309
Numeric. integr. density = 25.999998840080
Total iterative time = 4.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913221D+01
MO Center= -1.2D+00, -4.5D-01, -2.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.552675 4 O s 70 0.463469 4 O s
78 0.029170 4 O s
Vector 2 Occ=2.000000D+00 E=-1.431282D+01
MO Center= 1.0D+00, 6.3D-01, -3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.559140 3 N s 41 0.457618 3 N s
49 0.039665 3 N s
Vector 3 Occ=2.000000D+00 E=-1.024774D+01
MO Center= 1.4D-01, -1.6D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565323 1 C s 2 0.453187 1 C s
10 0.072224 1 C s 6 0.028153 1 C s
Vector 4 Occ=2.000000D+00 E=-1.029518D+00
MO Center= -8.4D-01, -4.3D-01, -6.3D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.500826 4 O s 78 0.307891 4 O s
6 0.167947 1 C s 70 -0.167700 4 O s
69 -0.108838 4 O s 45 0.089851 3 N s
128 0.089336 8 H s 75 0.070736 4 O px
2 -0.066541 1 C s 129 0.062485 8 H s
Vector 5 Occ=2.000000D+00 E=-8.878684D-01
MO Center= 6.6D-01, 4.4D-01, -2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.460755 3 N s 49 0.209322 3 N s
74 -0.171610 4 O s 6 0.162647 1 C s
41 -0.158664 3 N s 78 -0.105352 4 O s
40 -0.104187 3 N s 118 0.081362 7 H s
108 0.080856 6 H s 119 0.076943 7 H s
Vector 6 Occ=2.000000D+00 E=-6.666402D-01
MO Center= 8.4D-02, -7.6D-02, 2.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.390472 1 C s 45 -0.156408 3 N s
10 0.140194 1 C s 2 -0.133644 1 C s
77 0.117083 4 O pz 74 -0.112123 4 O s
48 0.107550 3 N pz 99 0.102758 5 H s
49 -0.097030 3 N s 31 0.096068 2 H s
Vector 7 Occ=2.000000D+00 E=-5.373643D-01
MO Center= 1.5D-01, 3.4D-02, 1.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.190945 3 N py 7 -0.158586 1 C px
109 0.144052 6 H s 77 0.140724 4 O pz
43 0.133998 3 N py 76 0.121586 4 O py
129 -0.114755 8 H s 3 -0.109723 1 C px
8 0.108301 1 C py 31 -0.108144 2 H s
Vector 8 Occ=2.000000D+00 E=-5.022106D-01
MO Center= 2.2D-01, 8.8D-02, -2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.204036 3 N pz 119 -0.182895 7 H s
77 -0.180252 4 O pz 44 0.141845 3 N pz
7 0.132526 1 C px 118 -0.129459 7 H s
8 0.126687 1 C py 73 -0.123814 4 O pz
129 0.122903 8 H s 81 -0.120000 4 O pz
Vector 9 Occ=2.000000D+00 E=-4.485221D-01
MO Center= 1.9D-01, -9.7D-03, 2.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.226435 1 C pz 47 0.164207 3 N py
5 0.159260 1 C pz 76 -0.143515 4 O py
8 -0.126502 1 C py 31 0.125532 2 H s
51 0.115361 3 N py 80 -0.115354 4 O py
13 0.111621 1 C pz 43 0.111897 3 N py
Vector 10 Occ=2.000000D+00 E=-4.235771D-01
MO Center= -1.8D-01, 5.2D-03, 7.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.230741 4 O px 79 0.184423 4 O px
78 -0.166151 4 O s 71 0.158536 4 O px
47 0.152929 3 N py 8 -0.151042 1 C py
109 0.144266 6 H s 74 -0.126520 4 O s
99 -0.124743 5 H s 9 -0.114984 1 C pz
Vector 11 Occ=2.000000D+00 E=-3.612377D-01
MO Center= -3.8D-01, -1.5D-01, 2.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.211107 4 O s 77 0.200258 4 O pz
99 -0.187827 5 H s 75 -0.166983 4 O px
74 0.154623 4 O s 81 0.155294 4 O pz
129 -0.144986 8 H s 73 0.140056 4 O pz
79 -0.139865 4 O px 48 0.134405 3 N pz
Vector 12 Occ=2.000000D+00 E=-3.013439D-01
MO Center= -5.5D-01, -3.0D-01, 2.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.308643 4 O py 80 0.284418 4 O py
72 0.213349 4 O py 77 -0.158659 4 O pz
81 -0.150513 4 O pz 31 0.148803 2 H s
45 -0.119704 3 N s 32 0.117131 2 H s
75 -0.115736 4 O px 73 -0.108793 4 O pz
Vector 13 Occ=2.000000D+00 E=-2.658474D-01
MO Center= 5.7D-01, 3.6D-01, -1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.303660 3 N px 50 0.282052 3 N px
42 0.207892 3 N px 49 0.190094 3 N s
76 0.161881 4 O py 80 0.154119 4 O py
48 0.146328 3 N pz 75 0.139463 4 O px
79 0.124533 4 O px 45 0.123558 3 N s
Vector 14 Occ=0.000000D+00 E=-1.940175D-02
MO Center= 2.4D-01, -5.5D-01, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.860685 1 C s 121 -0.877689 7 H s
33 -0.756860 2 H s 131 -0.755717 8 H s
101 -0.606796 5 H s 10 0.586008 1 C s
56 -0.456646 3 N pz 111 -0.425245 6 H s
120 -0.404797 7 H s 130 -0.390228 8 H s
Vector 15 Occ=0.000000D+00 E= 1.168596D-02
MO Center= 1.7D-01, 7.0D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.619426 6 H s 33 -1.315661 2 H s
53 -1.051846 3 N s 131 -0.964941 8 H s
101 0.611442 5 H s 16 -0.530893 1 C py
82 0.512317 4 O s 110 0.365558 6 H s
121 0.338461 7 H s 130 -0.319877 8 H s
Vector 16 Occ=0.000000D+00 E= 1.568482D-02
MO Center= 3.2D-01, -2.0D-01, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.162190 1 C s 101 -2.560523 5 H s
33 -2.035636 2 H s 53 -0.954335 3 N s
121 0.921120 7 H s 17 0.644080 1 C pz
82 -0.643603 4 O s 131 0.549624 8 H s
10 0.406434 1 C s 100 -0.399900 5 H s
Vector 17 Occ=0.000000D+00 E= 2.509411D-02
MO Center= 4.8D-01, -4.7D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.958804 2 H s 121 1.807245 7 H s
111 -1.249339 6 H s 131 -1.234100 8 H s
101 -1.197209 5 H s 53 -0.774384 3 N s
16 0.699924 1 C py 82 0.508668 4 O s
55 0.336519 3 N py 120 0.314993 7 H s
Vector 18 Occ=0.000000D+00 E= 5.560157D-02
MO Center= 3.5D-01, 1.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.285388 5 H s 33 4.157243 2 H s
111 2.526485 6 H s 121 -1.930321 7 H s
14 -1.751935 1 C s 16 1.498463 1 C py
17 1.356528 1 C pz 15 -0.882381 1 C px
55 -0.860637 3 N py 53 0.838479 3 N s
Vector 19 Occ=0.000000D+00 E= 6.738798D-02
MO Center= 8.9D-02, -3.9D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.303703 1 C s 53 -5.715908 3 N s
17 -3.646287 1 C pz 82 -2.106593 4 O s
131 -1.893203 8 H s 121 -1.817327 7 H s
10 1.380084 1 C s 54 1.062853 3 N px
111 -0.888608 6 H s 16 0.759102 1 C py
Vector 20 Occ=0.000000D+00 E= 7.976683D-02
MO Center= 5.2D-02, -4.2D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.150434 1 C px 131 2.476325 8 H s
82 1.764372 4 O s 53 -1.673410 3 N s
121 -1.445162 7 H s 16 1.014794 1 C py
33 -0.937971 2 H s 56 -0.725941 3 N pz
14 0.531838 1 C s 10 -0.519524 1 C s
Vector 21 Occ=0.000000D+00 E= 1.054697D-01
MO Center= -1.4D-02, -6.7D-02, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.764318 2 H s 16 5.160716 1 C py
101 -3.375321 5 H s 14 -2.447665 1 C s
15 -1.976756 1 C px 53 -1.635724 3 N s
111 -1.561687 6 H s 55 -1.366562 3 N py
130 -1.309196 8 H s 110 1.231109 6 H s
Vector 22 Occ=0.000000D+00 E= 1.141195D-01
MO Center= 6.0D-01, 7.0D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.686355 1 C s 101 -4.727685 5 H s
17 2.339481 1 C pz 53 2.202829 3 N s
82 -2.144789 4 O s 56 -1.676762 3 N pz
16 1.624582 1 C py 100 -1.438089 5 H s
120 -1.280105 7 H s 54 -1.167736 3 N px
Vector 23 Occ=0.000000D+00 E= 1.236576D-01
MO Center= 8.1D-01, 4.6D-02, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.768509 1 C s 101 -4.728848 5 H s
53 -4.404257 3 N s 10 2.853648 1 C s
33 -2.623351 2 H s 54 1.999093 3 N px
17 1.230550 1 C pz 100 -1.090315 5 H s
82 -1.045951 4 O s 16 1.008620 1 C py
Vector 24 Occ=0.000000D+00 E= 1.436986D-01
MO Center= 9.5D-01, 7.2D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.513690 3 N s 14 -2.664328 1 C s
33 2.398565 2 H s 10 2.232235 1 C s
111 -2.211248 6 H s 121 -2.181424 7 H s
101 1.971367 5 H s 49 -1.921529 3 N s
56 -1.820581 3 N pz 55 1.128423 3 N py
Vector 25 Occ=0.000000D+00 E= 1.525787D-01
MO Center= -1.4D-01, -1.9D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.205123 7 H s 130 -1.849241 8 H s
56 1.696895 3 N pz 49 -1.642370 3 N s
53 -1.615714 3 N s 10 -1.586220 1 C s
55 1.508130 3 N py 131 1.250108 8 H s
101 -1.156432 5 H s 121 1.134738 7 H s
Vector 26 Occ=0.000000D+00 E= 1.582134D-01
MO Center= 3.8D-01, -3.4D-01, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.429488 2 H s 101 -2.172351 5 H s
130 1.919554 8 H s 121 1.767971 7 H s
14 -1.703137 1 C s 111 -1.689567 6 H s
16 1.453477 1 C py 55 1.167965 3 N py
53 1.133431 3 N s 12 -0.935259 1 C py
Vector 27 Occ=0.000000D+00 E= 1.779280D-01
MO Center= 7.1D-01, 5.1D-01, -8.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.192237 6 H s 120 -2.485895 7 H s
33 -2.330654 2 H s 101 2.173405 5 H s
55 -2.097517 3 N py 16 -1.996100 1 C py
14 -1.720203 1 C s 100 1.649045 5 H s
54 0.996486 3 N px 32 -0.990909 2 H s
Vector 28 Occ=0.000000D+00 E= 1.929773D-01
MO Center= 5.1D-01, -4.2D-02, 2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.863692 2 H s 56 -2.549704 3 N pz
10 -2.301858 1 C s 100 2.098573 5 H s
120 -1.814274 7 H s 110 -1.617636 6 H s
14 -1.372761 1 C s 15 1.268748 1 C px
16 1.178252 1 C py 121 -1.145051 7 H s
Vector 29 Occ=0.000000D+00 E= 2.016135D-01
MO Center= 4.4D-01, 4.1D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -3.244598 6 H s 14 3.156176 1 C s
101 2.743744 5 H s 33 -2.620352 2 H s
121 2.447174 7 H s 100 -2.231290 5 H s
55 1.723901 3 N py 53 -1.581620 3 N s
32 1.303260 2 H s 17 -1.159439 1 C pz
Vector 30 Occ=0.000000D+00 E= 2.124620D-01
MO Center= -4.4D-01, 2.0D-02, -8.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.545747 1 C s 54 1.939817 3 N px
83 1.874443 4 O px 16 1.682996 1 C py
10 -1.532303 1 C s 33 1.527602 2 H s
53 -1.512140 3 N s 101 -1.431564 5 H s
121 -1.433041 7 H s 78 1.214891 4 O s
Vector 31 Occ=0.000000D+00 E= 2.188504D-01
MO Center= -2.0D-01, -5.4D-01, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.229801 1 C s 130 -4.116228 8 H s
33 -3.668766 2 H s 17 -3.465061 1 C pz
32 -3.432504 2 H s 16 -2.718047 1 C py
101 2.512621 5 H s 49 2.340386 3 N s
110 -1.989973 6 H s 15 1.944548 1 C px
Vector 32 Occ=0.000000D+00 E= 2.423010D-01
MO Center= -6.1D-01, -3.2D-01, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.177010 1 C s 82 -4.971242 4 O s
10 4.156734 1 C s 83 -2.588960 4 O px
130 2.377335 8 H s 110 -2.266334 6 H s
17 -1.895661 1 C pz 131 -1.827486 8 H s
55 1.281033 3 N py 85 1.260834 4 O pz
Vector 33 Occ=0.000000D+00 E= 2.528219D-01
MO Center= 4.8D-01, 2.8D-02, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -18.627404 3 N s 14 17.527519 1 C s
10 7.056906 1 C s 120 4.109420 7 H s
110 3.348443 6 H s 33 -3.289189 2 H s
82 -3.244595 4 O s 54 2.887664 3 N px
15 2.694689 1 C px 55 2.702600 3 N py
Vector 34 Occ=0.000000D+00 E= 2.604104D-01
MO Center= -6.3D-01, -4.5D-01, 5.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -7.773708 3 N s 14 7.137252 1 C s
16 4.970425 1 C py 82 4.464585 4 O s
130 -3.482891 8 H s 101 -3.028749 5 H s
84 -2.885617 4 O py 33 2.480676 2 H s
56 -2.184794 3 N pz 54 1.828057 3 N px
Vector 35 Occ=0.000000D+00 E= 2.657521D-01
MO Center= -8.6D-01, -1.4D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.278852 3 N s 85 3.319035 4 O pz
110 -2.461336 6 H s 130 2.398015 8 H s
100 -2.370595 5 H s 15 2.299558 1 C px
54 -1.910227 3 N px 120 -1.895118 7 H s
131 1.720130 8 H s 82 -1.515075 4 O s
Vector 36 Occ=0.000000D+00 E= 2.965742D-01
MO Center= 1.0D-01, -7.2D-02, 4.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.616214 1 C s 53 -8.451310 3 N s
10 3.790118 1 C s 101 -2.788318 5 H s
33 -2.447529 2 H s 32 -2.247800 2 H s
100 -2.201382 5 H s 110 1.809919 6 H s
49 -1.614051 3 N s 54 1.459186 3 N px
Vector 37 Occ=0.000000D+00 E= 3.355180D-01
MO Center= -7.1D-01, 2.6D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.833174 4 O s 14 -10.030775 1 C s
53 -4.794206 3 N s 10 -3.366458 1 C s
101 2.628565 5 H s 83 2.595964 4 O px
130 -2.601112 8 H s 120 2.506593 7 H s
78 -2.270002 4 O s 15 2.196016 1 C px
Vector 38 Occ=0.000000D+00 E= 4.346005D-01
MO Center= 1.1D-01, -1.2D-01, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.873111 1 C s 16 3.634026 1 C py
14 3.174283 1 C s 101 -3.053871 5 H s
100 -2.879784 5 H s 33 2.029637 2 H s
53 -1.867939 3 N s 32 1.851770 2 H s
17 1.628261 1 C pz 6 -1.362669 1 C s
Vector 39 Occ=0.000000D+00 E= 4.685195D-01
MO Center= 3.9D-01, 5.2D-02, 3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.012429 1 C s 10 12.564268 1 C s
49 -4.963136 3 N s 82 -3.966073 4 O s
53 -3.431315 3 N s 6 -3.326843 1 C s
13 -3.263471 1 C pz 32 -2.986950 2 H s
56 -2.833324 3 N pz 33 -2.543226 2 H s
Vector 40 Occ=0.000000D+00 E= 4.996330D-01
MO Center= 6.9D-01, 1.4D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.233843 6 H s 120 -3.013191 7 H s
10 2.487019 1 C s 130 2.371413 8 H s
14 -2.345185 1 C s 55 -2.146171 3 N py
12 -1.798554 1 C py 33 1.749665 2 H s
109 -1.471549 6 H s 49 1.437523 3 N s
Vector 41 Occ=0.000000D+00 E= 5.160509D-01
MO Center= -4.6D-01, -3.1D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.601841 8 H s 10 2.974565 1 C s
100 -2.967538 5 H s 12 2.732183 1 C py
129 -1.621153 8 H s 82 -1.557434 4 O s
32 1.482383 2 H s 85 1.485742 4 O pz
53 -1.429596 3 N s 13 1.095151 1 C pz
Vector 42 Occ=0.000000D+00 E= 5.421314D-01
MO Center= 4.0D-01, -3.5D-01, 4.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.907684 1 C s 14 7.741089 1 C s
53 -4.590388 3 N s 82 -4.339998 4 O s
32 -4.098660 2 H s 6 -3.726294 1 C s
100 -3.083742 5 H s 120 2.572112 7 H s
24 -1.943387 1 C dxx 29 -1.915673 1 C dzz
Vector 43 Occ=0.000000D+00 E= 5.486020D-01
MO Center= 5.4D-01, -2.4D-01, 6.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.166922 1 C s 53 -5.157208 3 N s
11 3.934549 1 C px 49 -3.295431 3 N s
6 -2.701682 1 C s 78 2.434799 4 O s
17 -2.019094 1 C pz 130 -1.863328 8 H s
24 -1.754274 1 C dxx 14 1.640912 1 C s
Vector 44 Occ=0.000000D+00 E= 5.647417D-01
MO Center= 1.9D-01, -7.5D-02, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.320569 1 C py 32 2.247747 2 H s
100 -2.140888 5 H s 49 -2.087557 3 N s
110 2.044458 6 H s 10 2.031150 1 C s
33 -2.015561 2 H s 101 1.837880 5 H s
11 -1.715807 1 C px 130 -1.223701 8 H s
Vector 45 Occ=0.000000D+00 E= 5.949356D-01
MO Center= 3.6D-01, 4.4D-01, -4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.027821 1 C s 49 5.585140 3 N s
10 5.127686 1 C s 120 -4.851410 7 H s
53 4.814097 3 N s 110 -4.691580 6 H s
82 -3.353890 4 O s 56 -2.234558 3 N pz
100 -2.068813 5 H s 11 -1.988419 1 C px
Vector 46 Occ=0.000000D+00 E= 6.069772D-01
MO Center= 1.0D-01, 4.6D-02, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.579581 1 C s 82 -4.515593 4 O s
11 -3.046488 1 C px 53 2.752584 3 N s
6 -2.053006 1 C s 83 -1.920768 4 O px
14 -1.854227 1 C s 78 -1.619237 4 O s
110 -1.592078 6 H s 130 1.413079 8 H s
Vector 47 Occ=0.000000D+00 E= 6.364613D-01
MO Center= 4.2D-01, 2.4D-01, 6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.688974 1 C s 14 2.548550 1 C s
53 -2.524518 3 N s 111 -1.623285 6 H s
110 1.487214 6 H s 51 -1.468112 3 N py
130 -1.411439 8 H s 121 0.974584 7 H s
12 0.941793 1 C py 50 0.924346 3 N px
Vector 48 Occ=0.000000D+00 E= 6.491294D-01
MO Center= 3.7D-01, 6.0D-02, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.411892 1 C s 53 -7.427030 3 N s
49 2.756487 3 N s 10 2.616739 1 C s
12 2.259331 1 C py 54 1.937688 3 N px
31 1.575282 2 H s 109 -1.582153 6 H s
130 -1.573571 8 H s 33 -1.549249 2 H s
Vector 49 Occ=0.000000D+00 E= 6.669988D-01
MO Center= 2.6D-01, 2.6D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.420171 1 C s 82 -6.808646 4 O s
14 3.859082 1 C s 49 3.807204 3 N s
6 -2.848717 1 C s 11 -2.472878 1 C px
83 -2.390687 4 O px 29 -1.917627 1 C dzz
78 -1.456758 4 O s 27 -1.414759 1 C dyy
Vector 50 Occ=0.000000D+00 E= 6.971174D-01
MO Center= 3.1D-01, 1.5D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.593038 1 C s 6 -2.924038 1 C s
53 -2.907006 3 N s 27 -1.862897 1 C dyy
52 1.700180 3 N pz 29 -1.546082 1 C dzz
49 -1.474519 3 N s 24 -1.390305 1 C dxx
120 1.316004 7 H s 54 1.234411 3 N px
Vector 51 Occ=0.000000D+00 E= 7.391450D-01
MO Center= -1.0D-01, -2.9D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.244909 1 C s 53 -6.267826 3 N s
14 5.851899 1 C s 6 -2.728258 1 C s
82 -2.211998 4 O s 29 -1.749443 1 C dzz
51 -1.683702 3 N py 49 1.672717 3 N s
55 1.535919 3 N py 24 -1.414143 1 C dxx
Vector 52 Occ=0.000000D+00 E= 7.572751D-01
MO Center= 1.4D+00, 9.2D-01, -4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.810176 3 N s 10 -5.154526 1 C s
14 -5.113674 1 C s 49 -3.729055 3 N s
45 1.834872 3 N s 51 -1.644646 3 N py
52 1.627609 3 N pz 50 -1.583102 3 N px
11 -1.330857 1 C px 32 1.299726 2 H s
Vector 53 Occ=0.000000D+00 E= 8.047270D-01
MO Center= 4.1D-01, 1.2D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.437052 3 N s 49 -8.565101 3 N s
14 -7.606532 1 C s 10 3.633742 1 C s
52 -2.973413 3 N pz 45 2.933586 3 N s
78 -2.373235 4 O s 120 -1.907528 7 H s
15 -1.671523 1 C px 68 1.608829 3 N dzz
Vector 54 Occ=0.000000D+00 E= 8.446564D-01
MO Center= 2.6D-01, -1.9D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.237606 1 C s 53 4.935345 3 N s
49 -3.782208 3 N s 14 -2.913576 1 C s
51 2.630043 3 N py 82 -2.143654 4 O s
109 -1.718940 6 H s 110 -1.651747 6 H s
6 -1.404479 1 C s 45 1.398934 3 N s
Vector 55 Occ=0.000000D+00 E= 8.501722D-01
MO Center= 3.3D-01, 1.5D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.413013 1 C s 53 3.617161 3 N s
49 -3.299885 3 N s 82 -1.851297 4 O s
52 -1.677464 3 N pz 14 -1.617393 1 C s
45 1.096689 3 N s 120 -1.077492 7 H s
119 -0.942660 7 H s 50 0.918095 3 N px
Vector 56 Occ=0.000000D+00 E= 9.381405D-01
MO Center= 1.0D-01, 6.7D-02, -8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.353487 3 N s 78 5.219746 4 O s
10 -3.094863 1 C s 82 -2.778964 4 O s
50 -2.524073 3 N px 53 1.940262 3 N s
129 -1.851579 8 H s 12 -1.665573 1 C py
45 -1.520411 3 N s 13 1.400477 1 C pz
Vector 57 Occ=0.000000D+00 E= 9.640098D-01
MO Center= -2.4D-02, 4.0D-02, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138598 1 C s 49 -5.057390 3 N s
14 2.619616 1 C s 50 2.411574 3 N px
82 -2.256631 4 O s 81 -1.884969 4 O pz
13 -1.808111 1 C pz 129 -1.741841 8 H s
109 1.564554 6 H s 80 -1.532103 4 O py
Vector 58 Occ=0.000000D+00 E= 1.012718D+00
MO Center= 4.1D-01, 3.2D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.344767 1 C s 49 -4.800190 3 N s
14 4.552399 1 C s 82 -4.071695 4 O s
78 2.692704 4 O s 119 2.398764 7 H s
13 -2.366602 1 C pz 6 -2.136520 1 C s
51 2.014827 3 N py 52 1.871602 3 N pz
Vector 59 Occ=0.000000D+00 E= 1.024708D+00
MO Center= 1.8D-01, 1.4D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.877439 1 C s 78 2.802906 4 O s
10 2.311944 1 C s 82 -2.212754 4 O s
12 2.171353 1 C py 51 -1.986898 3 N py
6 -1.706137 1 C s 49 -1.709242 3 N s
109 1.637211 6 H s 79 1.313052 4 O px
Vector 60 Occ=0.000000D+00 E= 1.037248D+00
MO Center= -9.9D-01, -2.4D-01, 2.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 6.171957 4 O s 14 -5.450986 1 C s
49 -2.828801 3 N s 11 2.593027 1 C px
78 -2.565372 4 O s 79 1.789825 4 O px
10 -1.558378 1 C s 53 -1.563839 3 N s
74 1.402981 4 O s 28 -1.331823 1 C dyz
Vector 61 Occ=0.000000D+00 E= 1.091775D+00
MO Center= -7.8D-01, -5.2D-01, 4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.230718 4 O s 82 -2.580141 4 O s
81 1.858493 4 O pz 14 1.711392 1 C s
74 -1.575579 4 O s 11 1.317842 1 C px
10 -1.309811 1 C s 79 1.057176 4 O px
15 -0.994369 1 C px 85 -0.822167 4 O pz
Vector 62 Occ=0.000000D+00 E= 1.143360D+00
MO Center= -7.1D-03, -9.5D-02, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.433921 1 C s 11 -3.214657 1 C px
14 3.150053 1 C s 82 -2.345628 4 O s
49 -1.347354 3 N s 53 -1.328607 3 N s
52 1.313363 3 N pz 16 1.262408 1 C py
50 1.225539 3 N px 100 -1.209550 5 H s
Vector 63 Occ=0.000000D+00 E= 1.151011D+00
MO Center= -5.1D-01, -6.9D-03, 5.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.785440 4 O s 11 3.413700 1 C px
10 -2.346359 1 C s 14 2.354308 1 C s
80 1.856054 4 O py 53 -1.837626 3 N s
79 1.788774 4 O px 74 -1.461542 4 O s
26 -1.140271 1 C dxz 82 -0.954052 4 O s
Vector 64 Occ=0.000000D+00 E= 1.160816D+00
MO Center= -1.4D-01, -4.4D-02, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.615353 1 C s 14 2.560454 1 C s
31 2.508603 2 H s 49 -2.385116 3 N s
33 -2.056880 2 H s 12 2.017564 1 C py
16 -2.018073 1 C py 25 1.946641 1 C dxy
27 -1.858177 1 C dyy 6 -1.814106 1 C s
Vector 65 Occ=0.000000D+00 E= 1.195831D+00
MO Center= -7.5D-02, -2.1D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.023779 1 C s 78 -4.973026 4 O s
14 3.321871 1 C s 12 -2.952244 1 C py
13 -2.787993 1 C pz 99 2.759503 5 H s
129 2.508531 8 H s 6 -2.087686 1 C s
82 -2.022111 4 O s 27 -1.870660 1 C dyy
Vector 66 Occ=0.000000D+00 E= 1.222903D+00
MO Center= 3.3D-01, -3.1D-02, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.104563 1 C s 53 -2.777716 3 N s
10 1.914677 1 C s 25 1.890201 1 C dxy
12 1.861438 1 C py 52 -1.765610 3 N pz
100 -1.612052 5 H s 49 1.550596 3 N s
31 1.149099 2 H s 29 -1.105618 1 C dzz
Vector 67 Occ=0.000000D+00 E= 1.250944D+00
MO Center= 3.1D-01, -7.6D-02, 2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.485005 3 N s 78 -3.085230 4 O s
49 2.825764 3 N s 11 -2.322745 1 C px
26 2.302967 1 C dxz 110 -2.204989 6 H s
13 1.591984 1 C pz 14 -1.518325 1 C s
119 -1.336743 7 H s 129 1.099609 8 H s
Vector 68 Occ=0.000000D+00 E= 1.295730D+00
MO Center= 4.9D-01, -1.0D-01, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.250925 3 N s 53 3.714228 3 N s
13 3.020320 1 C pz 120 -2.678409 7 H s
82 -2.460177 4 O s 109 -2.007812 6 H s
14 -1.965479 1 C s 78 1.874541 4 O s
52 -1.783849 3 N pz 119 -1.576210 7 H s
Vector 69 Occ=0.000000D+00 E= 1.325196D+00
MO Center= -2.3D-01, -4.1D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.645169 1 C px 82 2.656181 4 O s
78 2.306649 4 O s 130 -2.103266 8 H s
53 -1.638175 3 N s 13 1.568390 1 C pz
28 -1.471602 1 C dyz 83 1.051855 4 O px
39 -0.973431 2 H pz 52 -0.896642 3 N pz
Vector 70 Occ=0.000000D+00 E= 1.355865D+00
MO Center= 4.4D-01, 5.9D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.195026 6 H s 49 2.163869 3 N s
53 1.690687 3 N s 82 -1.667960 4 O s
13 1.489393 1 C pz 100 -1.432972 5 H s
78 1.393361 4 O s 116 1.331856 6 H py
32 1.258285 2 H s 130 1.201760 8 H s
Vector 71 Occ=0.000000D+00 E= 1.405569D+00
MO Center= -5.6D-01, -6.2D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.659728 8 H s 10 -2.133783 1 C s
14 -2.086649 1 C s 78 -2.006643 4 O s
32 1.579686 2 H s 137 1.570278 8 H pz
12 1.555467 1 C py 26 -1.318491 1 C dxz
28 -1.048028 1 C dyz 85 0.939088 4 O pz
Vector 72 Occ=0.000000D+00 E= 1.420710D+00
MO Center= 1.7D-01, -9.7D-02, 5.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.530266 5 H s 12 -2.899237 1 C py
31 -2.409841 2 H s 10 2.321202 1 C s
100 2.109465 5 H s 29 -2.077747 1 C dzz
32 -1.930117 2 H s 107 -1.934367 5 H pz
28 -1.797597 1 C dyz 8 -1.581108 1 C py
Vector 73 Occ=0.000000D+00 E= 1.456382D+00
MO Center= 2.4D-01, -2.2D-01, 6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -6.258344 1 C s 6 6.000390 1 C s
31 -4.175535 2 H s 27 4.009714 1 C dyy
29 3.527497 1 C dzz 99 -3.362241 5 H s
24 2.640192 1 C dxx 13 2.626266 1 C pz
38 -2.437116 2 H py 25 -1.954270 1 C dxy
Vector 74 Occ=0.000000D+00 E= 1.524930D+00
MO Center= 5.3D-01, 2.2D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.220212 1 C s 49 6.457839 3 N s
6 -4.962430 1 C s 14 4.313990 1 C s
29 -3.877340 1 C dzz 24 -3.679458 1 C dxx
82 -3.181897 4 O s 120 -3.006414 7 H s
27 -2.754425 1 C dyy 110 -2.690730 6 H s
Vector 75 Occ=0.000000D+00 E= 1.533115D+00
MO Center= 2.4D-01, 5.5D-02, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.157135 1 C s 53 -5.965849 3 N s
6 -5.722657 1 C s 14 5.245828 1 C s
24 -5.202277 1 C dxx 27 -5.127694 1 C dyy
29 -4.408260 1 C dzz 82 -3.440088 4 O s
100 -2.086798 5 H s 32 -2.029019 2 H s
Vector 76 Occ=0.000000D+00 E= 1.636138D+00
MO Center= 5.3D-01, 4.4D-01, -3.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.364339 3 N s 119 -2.564816 7 H s
109 -2.490572 6 H s 65 -1.931298 3 N dxz
6 -1.559978 1 C s 14 1.554885 1 C s
82 -1.399241 4 O s 127 -1.247682 7 H pz
26 1.142669 1 C dxz 27 -1.144601 1 C dyy
Vector 77 Occ=0.000000D+00 E= 1.655218D+00
MO Center= 6.2D-01, 4.2D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.561606 1 C s 6 -2.594061 1 C s
14 2.199009 1 C s 29 -2.151888 1 C dzz
27 -1.900675 1 C dyy 13 -1.858017 1 C pz
67 1.712961 3 N dyz 53 -1.594638 3 N s
82 -1.469881 4 O s 49 -1.458355 3 N s
Vector 78 Occ=0.000000D+00 E= 1.665042D+00
MO Center= 5.5D-01, 2.3D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.217434 3 N py 99 -2.192374 5 H s
28 2.073437 1 C dyz 10 -1.990884 1 C s
78 1.864816 4 O s 26 -1.757500 1 C dxz
64 -1.715542 3 N dxy 14 -1.682951 1 C s
29 1.642294 1 C dzz 49 -1.594939 3 N s
Vector 79 Occ=0.000000D+00 E= 1.789662D+00
MO Center= 6.7D-01, 4.4D-01, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.997854 7 H s 52 4.179664 3 N pz
67 -2.675469 3 N dyz 10 -2.485278 1 C s
50 -2.204141 3 N px 49 2.163905 3 N s
127 1.827530 7 H pz 68 -1.779380 3 N dzz
45 -1.533740 3 N s 53 -1.397961 3 N s
Vector 80 Occ=0.000000D+00 E= 1.821676D+00
MO Center= 6.4D-01, 3.3D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.098020 6 H s 51 -4.331222 3 N py
10 -3.743383 1 C s 64 2.675958 3 N dxy
116 -2.088384 6 H py 52 1.995522 3 N pz
49 1.788969 3 N s 65 -1.725056 3 N dxz
66 -1.512964 3 N dyy 45 -1.327953 3 N s
Vector 81 Occ=0.000000D+00 E= 1.890588D+00
MO Center= -6.2D-01, -2.0D-01, -9.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.839760 3 N s 14 1.797502 1 C s
119 -1.713807 7 H s 109 1.449827 6 H s
31 1.219076 2 H s 51 -1.155542 3 N py
27 -1.092782 1 C dyy 78 1.075545 4 O s
67 0.992080 3 N dyz 49 0.944322 3 N s
Vector 82 Occ=0.000000D+00 E= 2.063134D+00
MO Center= -4.9D-01, -2.6D-01, -1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.475487 4 O s 49 -2.701959 3 N s
109 2.359944 6 H s 10 2.041517 1 C s
129 -1.985054 8 H s 26 -1.753439 1 C dxz
79 1.637375 4 O px 6 -1.484452 1 C s
81 -1.478970 4 O pz 29 -1.347555 1 C dzz
Vector 83 Occ=0.000000D+00 E= 2.121876D+00
MO Center= -1.7D-01, -7.6D-02, 3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.760561 3 N s 14 2.300419 1 C s
25 -2.194247 1 C dxy 119 -1.744674 7 H s
63 -1.451812 3 N dxx 93 -1.384243 4 O dxy
66 -1.163006 3 N dyy 129 1.083133 8 H s
81 1.056979 4 O pz 94 1.040679 4 O dxz
Vector 84 Occ=0.000000D+00 E= 2.171183D+00
MO Center= 2.8D-01, 1.4D-01, 2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -5.378638 3 N s 49 4.936079 3 N s
68 -3.312007 3 N dzz 119 3.308987 7 H s
10 -3.169538 1 C s 14 3.103232 1 C s
78 2.915740 4 O s 66 -2.855549 3 N dyy
45 -2.774059 3 N s 63 -2.470274 3 N dxx
Vector 85 Occ=0.000000D+00 E= 2.228248D+00
MO Center= -2.6D-02, 5.1D-03, -4.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.997271 4 O s 66 2.509252 3 N dyy
109 -2.421179 6 H s 68 2.401029 3 N dzz
24 -2.125448 1 C dxx 10 -2.104149 1 C s
79 1.898021 4 O px 6 -1.772698 1 C s
119 -1.756848 7 H s 14 -1.716085 1 C s
Vector 86 Occ=0.000000D+00 E= 2.317015D+00
MO Center= -9.0D-01, -4.6D-01, -8.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.381910 8 H s 78 7.028718 4 O s
81 -3.083561 4 O pz 137 -2.586170 8 H pz
80 -2.221567 4 O py 96 2.203078 4 O dyz
10 2.108043 1 C s 136 -1.647708 8 H py
24 -1.520398 1 C dxx 6 -1.509354 1 C s
Vector 87 Occ=0.000000D+00 E= 2.565580D+00
MO Center= -1.4D-01, -9.6D-02, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.349584 5 H s 31 -2.020388 2 H s
78 1.790750 4 O s 109 -1.618282 6 H s
10 1.600411 1 C s 12 -1.543373 1 C py
14 1.372364 1 C s 81 -1.190966 4 O pz
13 -1.087287 1 C pz 119 1.007325 7 H s
Vector 88 Occ=0.000000D+00 E= 2.690269D+00
MO Center= -1.6D-01, -1.9D-01, -4.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.203884 1 C s 49 3.130884 3 N s
119 -2.057986 7 H s 129 1.757492 8 H s
82 -1.605874 4 O s 53 -1.517265 3 N s
78 1.444116 4 O s 92 -1.248533 4 O dxx
99 -1.018922 5 H s 130 -1.002788 8 H s
Vector 89 Occ=0.000000D+00 E= 2.818345D+00
MO Center= 2.2D-01, -1.3D-03, 6.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.876248 1 C s 99 3.893860 5 H s
10 -3.451894 1 C s 31 3.258553 2 H s
109 2.047749 6 H s 78 1.820276 4 O s
6 -1.625683 1 C s 52 1.316105 3 N pz
119 1.266569 7 H s 98 -1.187218 5 H s
Vector 90 Occ=0.000000D+00 E= 2.862083D+00
MO Center= 5.4D-01, 4.2D-01, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.652304 3 N s 53 -3.840097 3 N s
119 -3.553770 7 H s 109 -3.371661 6 H s
99 2.463017 5 H s 14 1.905161 1 C s
10 -1.885866 1 C s 31 1.812693 2 H s
6 -1.710037 1 C s 50 -1.317434 3 N px
Vector 91 Occ=0.000000D+00 E= 2.927776D+00
MO Center= 4.2D-01, -2.3D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.856524 2 H s 99 -2.552363 5 H s
14 2.460754 1 C s 49 1.923098 3 N s
12 1.867007 1 C py 109 -1.667607 6 H s
119 1.462313 7 H s 78 1.437050 4 O s
11 -1.260594 1 C px 13 1.193885 1 C pz
Vector 92 Occ=0.000000D+00 E= 3.140023D+00
MO Center= -5.7D-01, -2.1D-01, 2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.424563 4 O s 82 -3.844221 4 O s
14 3.642614 1 C s 99 2.037900 5 H s
97 -2.003368 4 O dzz 95 -1.875695 4 O dyy
92 -1.633946 4 O dxx 130 1.243921 8 H s
101 -1.096443 5 H s 74 -0.968385 4 O s
Vector 93 Occ=0.000000D+00 E= 3.232354D+00
MO Center= 3.2D-01, -2.3D-01, 3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.039388 4 O s 10 -1.539746 1 C s
14 -1.423578 1 C s 53 1.330367 3 N s
31 -1.302047 2 H s 25 -1.158341 1 C dxy
19 0.987555 1 C dxy 12 -0.866945 1 C py
119 0.818933 7 H s 27 0.812044 1 C dyy
Vector 94 Occ=0.000000D+00 E= 3.308676D+00
MO Center= -1.4D-01, -7.7D-02, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.694341 4 O s 82 -2.119707 4 O s
129 -1.693144 8 H s 97 -1.132904 4 O dzz
109 1.118751 6 H s 28 1.113077 1 C dyz
22 -1.106756 1 C dyz 95 -1.065451 4 O dyy
92 -1.029900 4 O dxx 53 0.794815 3 N s
Vector 95 Occ=0.000000D+00 E= 3.385318D+00
MO Center= 1.6D-01, -1.5D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.116171 3 N s 78 -3.027009 4 O s
26 1.965976 1 C dxz 11 -1.940920 1 C px
10 -1.632905 1 C s 7 -1.379051 1 C px
25 -1.359706 1 C dxy 12 -1.256351 1 C py
52 1.238025 3 N pz 8 -1.155422 1 C py
Vector 96 Occ=0.000000D+00 E= 3.425413D+00
MO Center= 1.2D-01, -1.0D-01, 4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.502129 4 O s 49 -2.673732 3 N s
11 1.703571 1 C px 26 -1.604755 1 C dxz
25 -1.432157 1 C dxy 7 1.384448 1 C px
79 1.323569 4 O px 119 1.086868 7 H s
28 -1.017108 1 C dyz 31 -0.919438 2 H s
Vector 97 Occ=0.000000D+00 E= 3.467942D+00
MO Center= 1.8D-01, -1.2D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.464792 3 N s 78 -2.195924 4 O s
24 1.348571 1 C dxx 109 -1.297416 6 H s
50 -0.980645 3 N px 11 -0.917420 1 C px
28 0.904487 1 C dyz 14 -0.886447 1 C s
7 -0.807656 1 C px 18 -0.797992 1 C dxx
Vector 98 Occ=0.000000D+00 E= 3.521768D+00
MO Center= 2.6D-01, -5.0D-02, 3.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.524049 3 N s 10 -3.663805 1 C s
31 -3.162527 2 H s 99 -2.935190 5 H s
9 2.798642 1 C pz 13 2.696437 1 C pz
78 2.358416 4 O s 6 2.223859 1 C s
27 2.213441 1 C dyy 50 -2.065910 3 N px
Vector 99 Occ=0.000000D+00 E= 3.564425D+00
MO Center= 1.2D-01, -1.9D-01, 2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.783989 2 H s 8 2.391736 1 C py
99 -2.383238 5 H s 28 1.768836 1 C dyz
7 -1.703966 1 C px 12 1.451887 1 C py
38 1.256133 2 H py 27 -1.024912 1 C dyy
107 1.020696 5 H pz 4 -0.933689 1 C py
Vector 100 Occ=0.000000D+00 E= 3.642455D+00
MO Center= -1.2D-01, -1.5D-01, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.696234 3 N s 79 -1.407046 4 O px
99 1.340413 5 H s 9 -1.212391 1 C pz
129 1.205836 8 H s 8 -1.097226 1 C py
10 -1.101334 1 C s 109 -1.094405 6 H s
28 -1.034043 1 C dyz 78 -0.986718 4 O s
Vector 101 Occ=0.000000D+00 E= 3.774408D+00
MO Center= 7.5D-01, 5.2D-01, -5.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.962176 1 C dxy 110 0.945492 6 H s
120 -0.834384 7 H s 31 0.732327 2 H s
127 -0.725070 7 H pz 99 -0.717329 5 H s
28 0.695166 1 C dyz 124 0.679323 7 H pz
67 -0.617159 3 N dyz 8 0.593178 1 C py
Vector 102 Occ=0.000000D+00 E= 3.795406D+00
MO Center= -3.5D-01, -8.4D-02, -5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.472780 1 C s 26 0.883237 1 C dxz
14 0.847744 1 C s 133 -0.807790 8 H py
120 -0.559684 7 H s 114 -0.529188 6 H pz
6 -0.521614 1 C s 51 -0.506159 3 N py
12 -0.503489 1 C py 134 0.485801 8 H pz
Vector 103 Occ=0.000000D+00 E= 3.846762D+00
MO Center= 9.5D-01, 2.3D-01, -7.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.583965 3 N s 109 -1.959779 6 H s
78 -1.637952 4 O s 10 1.388184 1 C s
11 -1.313876 1 C px 53 1.075257 3 N s
50 -1.050694 3 N px 122 -0.836582 7 H px
31 0.799423 2 H s 26 0.757700 1 C dxz
Vector 104 Occ=0.000000D+00 E= 3.878966D+00
MO Center= 1.2D-01, 3.5D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.416436 3 N s 53 1.960772 3 N s
119 -1.938559 7 H s 78 -1.006142 4 O s
12 -0.985382 1 C py 11 -0.921313 1 C px
10 0.904843 1 C s 51 -0.895125 3 N py
116 0.834015 6 H py 109 -0.816137 6 H s
Vector 105 Occ=0.000000D+00 E= 3.922469D+00
MO Center= 1.4D-01, -4.8D-02, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.710217 1 C s 14 1.080106 1 C s
24 -0.961685 1 C dxx 25 0.838813 1 C dxy
110 -0.837457 6 H s 6 -0.784475 1 C s
49 0.689741 3 N s 105 -0.687039 5 H px
116 0.637906 6 H py 102 0.620579 5 H px
Vector 106 Occ=0.000000D+00 E= 3.944735D+00
MO Center= 8.0D-01, 3.9D-01, -4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.496870 3 N s 120 -1.348821 7 H s
53 1.209894 3 N s 26 -0.855957 1 C dxz
110 -0.858091 6 H s 127 -0.704244 7 H pz
124 0.619599 7 H pz 78 0.590211 4 O s
48 -0.557618 3 N pz 29 -0.523721 1 C dzz
Vector 107 Occ=0.000000D+00 E= 3.967116D+00
MO Center= 4.0D-01, 2.2D-01, 4.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.616311 1 C py 32 0.953009 2 H s
11 -0.887201 1 C px 13 0.737225 1 C pz
51 -0.701384 3 N py 100 -0.701945 5 H s
106 -0.677785 5 H py 49 0.646779 3 N s
110 -0.645868 6 H s 39 -0.608404 2 H pz
Vector 108 Occ=0.000000D+00 E= 4.013461D+00
MO Center= 7.3D-01, 5.8D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -1.497352 1 C s 6 1.453191 1 C s
52 -1.073998 3 N pz 24 0.947118 1 C dxx
7 0.837701 1 C px 67 0.830065 3 N dyz
114 -0.716173 6 H pz 14 -0.699128 1 C s
123 0.683787 7 H py 27 0.676930 1 C dyy
Vector 109 Occ=0.000000D+00 E= 4.028403D+00
MO Center= 1.8D-01, 2.1D-02, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.871471 5 H s 31 1.716545 2 H s
8 1.298112 1 C py 12 1.276686 1 C py
28 1.252447 1 C dyz 11 -1.038406 1 C px
9 0.805121 1 C pz 78 0.751718 4 O s
13 0.715127 1 C pz 38 0.652163 2 H py
Vector 110 Occ=0.000000D+00 E= 4.095754D+00
MO Center= 6.5D-03, -3.1D-01, 9.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.809172 3 N s 14 -0.706831 1 C s
129 -0.649136 8 H s 132 -0.650823 8 H px
10 -0.595705 1 C s 119 0.584566 7 H s
130 0.553071 8 H s 24 0.542763 1 C dxx
26 -0.525469 1 C dxz 103 0.496395 5 H py
Vector 111 Occ=0.000000D+00 E= 4.109466D+00
MO Center= 2.3D-01, -4.7D-01, 4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.370047 1 C px 10 -1.109048 1 C s
14 -1.041714 1 C s 109 -0.961811 6 H s
12 0.870993 1 C py 52 -0.870027 3 N pz
119 -0.868342 7 H s 34 0.814127 2 H px
6 0.804788 1 C s 105 -0.712289 5 H px
Vector 112 Occ=0.000000D+00 E= 4.177838D+00
MO Center= 7.7D-02, -3.9D-01, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.765744 1 C s 13 -1.717860 1 C pz
6 -1.542179 1 C s 29 -0.988683 1 C dzz
39 0.876115 2 H pz 78 -0.842222 4 O s
99 0.814246 5 H s 119 -0.804262 7 H s
130 -0.772622 8 H s 14 0.764955 1 C s
Vector 113 Occ=0.000000D+00 E= 4.236244D+00
MO Center= -6.4D-01, -4.5D-01, 6.3D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.062221 4 O s 130 -1.403898 8 H s
10 -1.280845 1 C s 49 0.987345 3 N s
14 0.884175 1 C s 97 -0.839530 4 O dzz
96 -0.834292 4 O dyz 134 0.832543 8 H pz
11 0.788399 1 C px 13 0.709643 1 C pz
Vector 114 Occ=0.000000D+00 E= 4.377207D+00
MO Center= 4.5D-01, 2.2D-01, 7.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.152420 1 C s 49 -1.516916 3 N s
53 -1.268228 3 N s 46 -1.095947 3 N px
14 0.994580 1 C s 45 0.989196 3 N s
66 0.843046 3 N dyy 68 0.797520 3 N dzz
100 -0.775137 5 H s 109 -0.762535 6 H s
Vector 115 Occ=0.000000D+00 E= 4.537899D+00
MO Center= 5.3D-01, 1.8D-01, 1.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.488346 7 H s 10 1.425118 1 C s
109 -1.336168 6 H s 45 1.207404 3 N s
48 -1.172513 3 N pz 66 1.007529 3 N dyy
14 -0.985712 1 C s 68 0.939154 3 N dzz
13 -0.771871 1 C pz 46 -0.741275 3 N px
Vector 116 Occ=0.000000D+00 E= 4.930154D+00
MO Center= 7.9D-01, 4.1D-01, -8.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.219629 7 H s 109 2.128171 6 H s
47 -1.787198 3 N py 67 1.686764 3 N dyz
51 -1.129833 3 N py 68 1.035063 3 N dzz
65 -0.937744 3 N dxz 66 -0.895356 3 N dyy
48 -0.886957 3 N pz 43 0.870015 3 N py
Vector 117 Occ=0.000000D+00 E= 5.052364D+00
MO Center= -5.5D-01, -1.6D-01, -1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.129914 4 O py 72 -0.911138 4 O py
67 -0.880439 3 N dyz 49 0.783040 3 N s
80 -0.774584 4 O py 6 -0.736956 1 C s
61 0.733578 3 N dyz 77 -0.701822 4 O pz
10 0.671125 1 C s 81 0.594363 4 O pz
Vector 118 Occ=0.000000D+00 E= 5.072002D+00
MO Center= 5.9D-01, 3.3D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.681175 3 N dxy 109 1.634340 6 H s
48 1.253090 3 N pz 67 -1.209378 3 N dyz
52 1.141718 3 N pz 47 -1.123494 3 N py
78 1.105324 4 O s 6 -1.091686 1 C s
119 1.022188 7 H s 51 -0.942940 3 N py
Vector 119 Occ=0.000000D+00 E= 5.145123D+00
MO Center= 1.0D+00, 6.2D-01, -3.2D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.961542 3 N s 59 1.686868 3 N dxz
6 -1.599045 1 C s 52 1.582561 3 N pz
65 -1.545169 3 N dxz 119 1.093163 7 H s
27 -1.048285 1 C dyy 68 -1.031947 3 N dzz
64 0.945550 3 N dxy 14 0.866066 1 C s
Vector 120 Occ=0.000000D+00 E= 5.147550D+00
MO Center= 7.2D-01, 2.9D-01, 1.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.018261 6 H s 119 -1.842809 7 H s
67 1.721287 3 N dyz 51 -1.509676 3 N py
99 1.395774 5 H s 31 -1.268032 2 H s
64 1.254925 3 N dxy 47 -1.131266 3 N py
8 -1.092808 1 C py 28 -0.896756 1 C dyz
Vector 121 Occ=0.000000D+00 E= 5.173004D+00
MO Center= 7.5D-01, 3.0D-01, 6.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.928636 1 C py 58 -0.922523 3 N dxy
65 0.773845 3 N dxz 63 -0.721203 3 N dxx
66 0.709965 3 N dyy 57 0.704986 3 N dxx
64 0.708483 3 N dxy 51 -0.678652 3 N py
60 -0.539013 3 N dyy 35 0.533891 2 H py
Vector 122 Occ=0.000000D+00 E= 5.221813D+00
MO Center= 4.9D-01, 3.5D-01, -5.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.312853 3 N s 119 -1.061501 7 H s
61 0.829622 3 N dyz 9 -0.814894 1 C pz
48 -0.808790 3 N pz 63 -0.777484 3 N dxx
64 -0.758398 3 N dxy 7 0.701182 1 C px
28 -0.703931 1 C dyz 68 0.679909 3 N dzz
Vector 123 Occ=0.000000D+00 E= 5.435339D+00
MO Center= -1.5D-01, -5.2D-03, -9.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.280205 1 C s 75 1.240420 4 O px
71 -0.908634 4 O px 58 0.824111 3 N dxy
52 -0.725443 3 N pz 49 0.707561 3 N s
9 0.679033 1 C pz 82 -0.673142 4 O s
120 -0.627728 7 H s 119 -0.587460 7 H s
Vector 124 Occ=0.000000D+00 E= 5.653366D+00
MO Center= 1.9D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.391397 3 N s 58 1.091610 3 N dxy
75 -1.063484 4 O px 53 0.836187 3 N s
7 -0.779826 1 C px 10 -0.772722 1 C s
71 0.727696 4 O px 64 -0.671623 3 N dxy
26 0.618159 1 C dxz 110 -0.591320 6 H s
Vector 125 Occ=0.000000D+00 E= 5.914005D+00
MO Center= 8.1D-01, 5.8D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.096825 3 N dyz 47 -0.678133 3 N py
62 0.632186 3 N dzz 124 -0.630354 7 H pz
113 -0.577437 6 H py 129 0.575033 8 H s
59 -0.569139 3 N dxz 60 -0.530666 3 N dyy
120 0.525307 7 H s 110 -0.485041 6 H s
Vector 126 Occ=0.000000D+00 E= 5.965458D+00
MO Center= -8.7D-01, -4.1D-01, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.586930 4 O pz 129 1.503090 8 H s
96 -1.090433 4 O dyz 76 0.989792 4 O py
73 -0.961376 4 O pz 97 -0.836997 4 O dzz
134 0.712963 8 H pz 10 -0.700482 1 C s
72 -0.599922 4 O py 7 0.552745 1 C px
Vector 127 Occ=0.000000D+00 E= 6.930715D+00
MO Center= -1.2D+00, -4.5D-01, -2.2D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.887820 4 O dyz 91 -0.873229 4 O dzz
89 0.849454 4 O dyy 97 0.555101 4 O dzz
96 -0.537105 4 O dyz 95 -0.517065 4 O dyy
14 -0.491090 1 C s 53 0.478631 3 N s
49 -0.411030 3 N s 87 -0.399080 4 O dxy
Vector 128 Occ=0.000000D+00 E= 7.049948D+00
MO Center= -1.1D+00, -4.4D-01, -2.0D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.673402 4 O dxy 93 -1.164785 4 O dxy
88 -1.002780 4 O dxz 49 0.949074 3 N s
10 0.697799 1 C s 94 0.682866 4 O dxz
14 0.657226 1 C s 119 -0.567862 7 H s
27 -0.546367 1 C dyy 25 -0.491517 1 C dxy
Vector 129 Occ=0.000000D+00 E= 7.097929D+00
MO Center= -1.1D+00, -4.5D-01, -2.5D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.861665 4 O s 49 -1.327480 3 N s
129 -1.154239 8 H s 88 1.100033 4 O dxz
10 0.917397 1 C s 79 0.862121 4 O px
86 -0.813073 4 O dxx 94 -0.774454 4 O dxz
81 -0.694493 4 O pz 87 0.675293 4 O dxy
Vector 130 Occ=0.000000D+00 E= 7.257444D+00
MO Center= -1.1D+00, -4.5D-01, -3.0D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.380188 4 O s 6 -1.309085 1 C s
90 -1.262462 4 O dyz 79 1.186452 4 O px
88 -1.169622 4 O dxz 94 1.142684 4 O dxz
53 -1.106605 3 N s 24 -0.944179 1 C dxx
96 0.914549 4 O dyz 129 -0.853413 8 H s
Vector 131 Occ=0.000000D+00 E= 7.481860D+00
MO Center= -1.2D+00, -4.5D-01, -2.6D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.936242 8 H s 81 1.445807 4 O pz
90 1.166355 4 O dyz 96 -1.095461 4 O dyz
10 -0.909902 1 C s 80 0.908991 4 O py
137 0.816883 8 H pz 86 -0.793106 4 O dxx
92 0.791883 4 O dxx 94 0.751974 4 O dxz
Vector 132 Occ=0.000000D+00 E= 8.813254D+00
MO Center= 1.3D-01, -1.6D-01, 5.2D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.774561 1 C s 6 5.834037 1 C s
18 -3.203604 1 C dxx 21 -3.211132 1 C dyy
23 -3.211479 1 C dzz 24 -2.991486 1 C dxx
27 -2.986751 1 C dyy 29 -2.944187 1 C dzz
14 2.105171 1 C s 2 -1.814920 1 C s
Vector 133 Occ=0.000000D+00 E= 1.278513D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.952420 3 N s 49 5.499659 3 N s
57 -3.246359 3 N dxx 60 -3.211671 3 N dyy
62 -3.216270 3 N dzz 66 -2.567978 3 N dyy
68 -2.566753 3 N dzz 63 -2.496473 3 N dxx
53 -2.072259 3 N s 14 1.874112 1 C s
Vector 134 Occ=0.000000D+00 E= 1.766301D+01
MO Center= -1.2D+00, -4.5D-01, -1.5D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.899986 4 O s 78 5.408441 4 O s
86 -3.312276 4 O dxx 89 -3.314466 4 O dyy
91 -3.301399 4 O dzz 92 -2.619765 4 O dxx
95 -2.592941 4 O dyy 97 -2.594146 4 O dzz
82 -2.419435 4 O s 14 2.061710 1 C s
Vector 135 Occ=0.000000D+00 E= 3.541708D+01
MO Center= 1.4D-01, -1.6D-01, 5.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.595504 1 C s 6 5.238975 1 C s
2 -4.561488 1 C s 27 -3.175383 1 C dyy
29 -3.181304 1 C dzz 24 -3.120784 1 C dxx
21 -2.806608 1 C dyy 18 -2.791011 1 C dxx
23 -2.804014 1 C dzz 1 2.551211 1 C s
Vector 136 Occ=0.000000D+00 E= 5.056099D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.172854 3 N s 45 5.275797 3 N s
41 -4.438445 3 N s 66 -2.712523 3 N dyy
68 -2.714896 3 N dzz 63 -2.651634 3 N dxx
40 2.636210 3 N s 53 -2.646333 3 N s
57 -2.592112 3 N dxx 60 -2.557156 3 N dyy
Vector 137 Occ=0.000000D+00 E= 6.683614D+01
MO Center= -1.2D+00, -4.5D-01, -1.6D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.444410 4 O s 78 5.276900 4 O s
70 -4.315930 4 O s 69 2.708051 4 O s
82 -2.575760 4 O s 92 -2.347500 4 O dxx
86 -2.321776 4 O dxx 89 -2.326905 4 O dyy
91 -2.317545 4 O dzz 97 -2.321532 4 O dzz
center of mass
--------------
x = -0.05685571 y = -0.01310594 z = 0.03675274
moments of inertia (a.u.)
------------------
83.141621132908 -65.529495881768 13.319163022399
-65.529495881768 175.373747847589 14.582706411218
13.319163022399 14.582706411218 190.112892200947
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.239544 0.162723 0.162723 -0.085901
1 0 1 0 -0.189941 0.060244 0.060244 -0.310429
1 0 0 1 -0.554992 -0.525483 -0.525483 0.495973
2 2 0 0 -18.824450 -47.716683 -47.716683 76.608916
2 1 1 0 -1.053688 -18.105004 -18.105004 35.156320
2 1 0 1 -0.121264 3.745703 3.745703 -7.612671
2 0 2 0 -12.950131 -22.786540 -22.786540 32.622949
2 0 1 1 0.841970 4.489898 4.489898 -8.137826
2 0 0 2 -12.295023 -19.137942 -19.137942 25.980862
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.261122 -0.301620 0.965689 -0.000043 0.001754 0.001979
2 H 1.220452 -2.070239 1.412042 -0.000964 0.000161 -0.001722
3 N 1.912367 1.186476 -0.601570 0.003546 -0.001168 0.001094
4 O -2.197332 -0.851207 -0.042865 -0.001257 0.000312 0.004701
5 H -0.120898 0.733356 2.694072 -0.000603 0.000429 -0.001898
6 H 1.094303 2.866338 -1.028413 -0.001265 0.000731 0.000581
7 H 2.318990 0.291336 -2.245985 -0.001262 -0.000786 -0.000991
8 H -1.973394 -1.817178 -1.575964 0.001849 -0.001432 -0.003744
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 6.66 |
----------------------------------------
| WALL | 0.01 | 7.71 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -171.15206635 -9.0D-04 0.00413 0.00105 0.01585 0.04023 90.5
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 1.09061 -0.00096
2 Stretch 1 3 1.43926 -0.00045
3 Stretch 1 4 1.43594 -0.00067
4 Stretch 1 5 1.08506 -0.00127
5 Stretch 3 6 1.01422 0.00105
6 Stretch 3 7 1.01386 0.00095
7 Stretch 4 8 0.96619 0.00413
8 Bend 1 3 6 110.41072 -0.00090
9 Bend 1 3 7 111.58038 -0.00081
10 Bend 1 4 8 107.94594 -0.00129
11 Bend 2 1 3 108.16311 -0.00029
12 Bend 2 1 4 109.17238 -0.00077
13 Bend 2 1 5 109.71365 0.00070
14 Bend 3 1 4 116.53148 0.00058
15 Bend 3 1 5 108.82447 -0.00007
16 Bend 4 1 5 104.28399 -0.00008
17 Bend 6 3 7 107.99551 0.00049
18 Torsion 2 1 3 6 -178.89973 -0.00054
19 Torsion 2 1 3 7 60.98985 -0.00002
20 Torsion 2 1 4 8 -61.37830 0.00008
21 Torsion 3 1 4 8 61.47354 -0.00051
22 Torsion 4 1 3 6 57.72562 0.00031
23 Torsion 4 1 3 7 -62.38480 0.00083
24 Torsion 5 1 3 6 -59.76197 0.00009
25 Torsion 5 1 3 7 -179.87239 0.00061
26 Torsion 5 1 4 8 -178.57482 -0.00032
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
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 : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 90.6
Time prior to 1st pass: 90.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255214
Stack Space remaining (MW): 62.26 62258252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -171.1521042301 -2.53D+02 1.86D-04 7.12D-04 92.3
d= 0,ls=0.0,diis 2 -171.1521973297 -9.31D-05 2.82D-05 1.76D-05 94.5
d= 0,ls=0.0,diis 3 -171.1521967940 5.36D-07 1.72D-05 2.81D-05 96.5
d= 0,ls=0.0,diis 4 -171.1521992474 -2.45D-06 5.08D-06 7.78D-07 98.8
d= 0,ls=0.0,diis 5 -171.1521993024 -5.50D-08 1.35D-06 1.26D-07 101.0
Total DFT energy = -171.152199302427
One electron energy = -394.911535901754
Coulomb energy = 164.530715330321
Exchange-Corr. energy = -22.823381911733
Nuclear repulsion energy = 82.052003180739
Numeric. integr. density = 25.999998662006
Total iterative time = 10.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913137D+01
MO Center= -1.2D+00, -4.5D-01, -2.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.552675 4 O s 70 0.463462 4 O s
78 0.029100 4 O s
Vector 2 Occ=2.000000D+00 E=-1.431183D+01
MO Center= 1.0D+00, 6.3D-01, -3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.559141 3 N s 41 0.457608 3 N s
49 0.039789 3 N s
Vector 3 Occ=2.000000D+00 E=-1.024836D+01
MO Center= 1.4D-01, -1.6D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565328 1 C s 2 0.453190 1 C s
10 0.072524 1 C s 6 0.027967 1 C s
Vector 4 Occ=2.000000D+00 E=-1.029594D+00
MO Center= -8.4D-01, -4.4D-01, -6.6D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.501301 4 O s 78 0.308350 4 O s
70 -0.167912 4 O s 6 0.166359 1 C s
69 -0.108984 4 O s 128 0.090105 8 H s
45 0.089542 3 N s 75 0.069765 4 O px
2 -0.066272 1 C s 129 0.062506 8 H s
Vector 5 Occ=2.000000D+00 E=-8.875534D-01
MO Center= 6.6D-01, 4.4D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.460962 3 N s 49 0.210114 3 N s
74 -0.170544 4 O s 6 0.162637 1 C s
41 -0.158787 3 N s 40 -0.104278 3 N s
78 -0.104592 4 O s 118 0.081480 7 H s
108 0.080999 6 H s 119 0.076659 7 H s
Vector 6 Occ=2.000000D+00 E=-6.676573D-01
MO Center= 8.2D-02, -7.7D-02, 2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389277 1 C s 45 -0.155836 3 N s
10 0.140949 1 C s 2 -0.133479 1 C s
77 0.117691 4 O pz 74 -0.110149 4 O s
48 0.107665 3 N pz 99 0.102298 5 H s
49 -0.096940 3 N s 31 0.095994 2 H s
Vector 7 Occ=2.000000D+00 E=-5.371232D-01
MO Center= 1.2D-01, 1.5D-02, 1.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.188322 3 N py 7 -0.164356 1 C px
77 0.146814 4 O pz 109 0.143077 6 H s
43 0.132235 3 N py 76 0.124127 4 O py
129 -0.119114 8 H s 3 -0.113587 1 C px
31 -0.107669 2 H s 108 0.105430 6 H s
Vector 8 Occ=2.000000D+00 E=-5.027119D-01
MO Center= 2.6D-01, 1.1D-01, -2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.203273 3 N pz 119 -0.185661 7 H s
77 -0.173732 4 O pz 44 0.141435 3 N pz
8 0.131705 1 C py 118 -0.131253 7 H s
7 0.126615 1 C px 73 -0.119384 4 O pz
129 0.118421 8 H s 52 0.116369 3 N pz
Vector 9 Occ=2.000000D+00 E=-4.502017D-01
MO Center= 1.9D-01, -8.8D-03, 2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.228511 1 C pz 47 0.164388 3 N py
5 0.160634 1 C pz 76 -0.140164 4 O py
8 -0.124489 1 C py 31 0.125048 2 H s
51 0.114740 3 N py 13 0.112913 1 C pz
43 0.112041 3 N py 80 -0.112430 4 O py
Vector 10 Occ=2.000000D+00 E=-4.226273D-01
MO Center= -1.8D-01, 3.5D-03, 7.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.228458 4 O px 79 0.183091 4 O px
78 -0.165054 4 O s 71 0.156909 4 O px
8 -0.152549 1 C py 47 0.152279 3 N py
109 0.144167 6 H s 74 -0.125215 4 O s
99 -0.124428 5 H s 9 -0.114086 1 C pz
Vector 11 Occ=2.000000D+00 E=-3.594180D-01
MO Center= -3.9D-01, -1.5D-01, 2.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.212063 4 O s 77 0.201700 4 O pz
99 -0.187629 5 H s 75 -0.168854 4 O px
81 0.156310 4 O pz 74 0.154605 4 O s
129 -0.144402 8 H s 79 -0.142013 4 O px
73 0.141174 4 O pz 48 0.133207 3 N pz
Vector 12 Occ=2.000000D+00 E=-3.017037D-01
MO Center= -5.6D-01, -3.1D-01, 2.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.310969 4 O py 80 0.286328 4 O py
72 0.214934 4 O py 77 -0.158754 4 O pz
81 -0.150499 4 O pz 31 0.147143 2 H s
45 -0.118308 3 N s 32 0.117481 2 H s
75 -0.112499 4 O px 73 -0.108802 4 O pz
Vector 13 Occ=2.000000D+00 E=-2.645857D-01
MO Center= 5.8D-01, 3.7D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.303615 3 N px 50 0.282873 3 N px
42 0.207740 3 N px 49 0.186973 3 N s
76 0.158386 4 O py 80 0.150772 4 O py
48 0.149223 3 N pz 75 0.141092 4 O px
52 0.126050 3 N pz 79 0.126127 4 O px
Vector 14 Occ=0.000000D+00 E=-1.889108D-02
MO Center= 2.4D-01, -5.4D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.896017 1 C s 121 -0.883821 7 H s
33 -0.760388 2 H s 131 -0.757830 8 H s
101 -0.622109 5 H s 10 0.594879 1 C s
56 -0.461993 3 N pz 111 -0.433686 6 H s
120 -0.404489 7 H s 130 -0.381590 8 H s
Vector 15 Occ=0.000000D+00 E= 1.176566D-02
MO Center= 1.8D-01, 6.2D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.594736 6 H s 33 -1.371186 2 H s
53 -1.094928 3 N s 131 -0.958105 8 H s
16 -0.513202 1 C py 101 0.502142 5 H s
82 0.495527 4 O s 14 0.437159 1 C s
121 0.379989 7 H s 110 0.362976 6 H s
Vector 16 Occ=0.000000D+00 E= 1.564369D-02
MO Center= 3.0D-01, -1.9D-01, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.159531 1 C s 101 -2.557833 5 H s
33 -2.004467 2 H s 53 -0.921370 3 N s
121 0.879621 7 H s 82 -0.680121 4 O s
17 0.640712 1 C pz 131 0.600040 8 H s
10 0.417404 1 C s 100 -0.402374 5 H s
Vector 17 Occ=0.000000D+00 E= 2.492270D-02
MO Center= 4.8D-01, -4.2D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.931750 2 H s 121 1.807102 7 H s
111 -1.274941 6 H s 101 -1.245982 5 H s
131 -1.201401 8 H s 53 -0.771648 3 N s
16 0.703971 1 C py 82 0.482442 4 O s
55 0.340171 3 N py 120 0.310963 7 H s
Vector 18 Occ=0.000000D+00 E= 5.579590D-02
MO Center= 3.6D-01, 1.9D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.260844 5 H s 33 4.128398 2 H s
111 2.528578 6 H s 121 -1.946950 7 H s
14 -1.666609 1 C s 16 1.481218 1 C py
17 1.318185 1 C pz 15 -0.878604 1 C px
55 -0.852584 3 N py 53 0.786597 3 N s
Vector 19 Occ=0.000000D+00 E= 6.787568D-02
MO Center= 9.7D-02, -3.8D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.228634 1 C s 53 -5.701348 3 N s
17 -3.630669 1 C pz 82 -2.088749 4 O s
131 -1.857813 8 H s 121 -1.822032 7 H s
10 1.355028 1 C s 54 1.046852 3 N px
111 -0.879683 6 H s 16 0.795469 1 C py
Vector 20 Occ=0.000000D+00 E= 7.975797D-02
MO Center= 4.8D-02, -4.3D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.142901 1 C px 131 2.469920 8 H s
82 1.773385 4 O s 53 -1.617216 3 N s
121 -1.400483 7 H s 16 1.034910 1 C py
33 -0.926222 2 H s 56 -0.739766 3 N pz
10 -0.523357 1 C s 14 0.494626 1 C s
Vector 21 Occ=0.000000D+00 E= 1.056975D-01
MO Center= -1.5D-02, -4.6D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.810060 2 H s 16 5.200850 1 C py
101 -3.496644 5 H s 14 -2.269487 1 C s
15 -2.054689 1 C px 53 -1.630661 3 N s
111 -1.548368 6 H s 55 -1.403827 3 N py
130 -1.332207 8 H s 110 1.240275 6 H s
Vector 22 Occ=0.000000D+00 E= 1.144752D-01
MO Center= 5.9D-01, 6.5D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.089903 1 C s 101 -4.756347 5 H s
17 2.345417 1 C pz 82 -2.212312 4 O s
53 2.103805 3 N s 56 -1.730297 3 N pz
16 1.557285 1 C py 100 -1.437883 5 H s
120 -1.285527 7 H s 54 -1.118041 3 N px
Vector 23 Occ=0.000000D+00 E= 1.236783D-01
MO Center= 8.2D-01, 5.7D-02, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.573478 1 C s 101 -4.633735 5 H s
53 -4.431945 3 N s 10 2.838022 1 C s
33 -2.604259 2 H s 54 2.013427 3 N px
17 1.193518 1 C pz 100 -1.054187 5 H s
82 -0.989529 4 O s 16 0.971836 1 C py
Vector 24 Occ=0.000000D+00 E= 1.434255D-01
MO Center= 9.7D-01, 7.2D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.489526 3 N s 14 -2.645211 1 C s
33 2.407000 2 H s 10 2.270680 1 C s
111 -2.198912 6 H s 121 -2.190358 7 H s
101 1.978101 5 H s 49 -1.899152 3 N s
56 -1.864160 3 N pz 55 1.120508 3 N py
Vector 25 Occ=0.000000D+00 E= 1.527530D-01
MO Center= -1.9D-01, -2.2D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.174213 7 H s 130 -1.895978 8 H s
49 -1.669539 3 N s 56 1.660784 3 N pz
53 -1.574887 3 N s 10 -1.509226 1 C s
55 1.491054 3 N py 131 1.285170 8 H s
101 -1.108266 5 H s 100 1.079953 5 H s
Vector 26 Occ=0.000000D+00 E= 1.582105D-01
MO Center= 3.8D-01, -3.1D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.272209 2 H s 101 -2.120216 5 H s
130 1.860286 8 H s 121 1.753886 7 H s
111 -1.677321 6 H s 14 -1.517750 1 C s
16 1.341775 1 C py 55 1.155842 3 N py
53 1.091401 3 N s 12 -0.960204 1 C py
Vector 27 Occ=0.000000D+00 E= 1.778540D-01
MO Center= 7.3D-01, 4.9D-01, 1.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.182307 6 H s 120 -2.482995 7 H s
33 -2.279961 2 H s 55 -2.178439 3 N py
101 2.081191 5 H s 16 -1.972385 1 C py
14 -1.650569 1 C s 100 1.625796 5 H s
54 1.042739 3 N px 32 -1.030689 2 H s
Vector 28 Occ=0.000000D+00 E= 1.941244D-01
MO Center= 5.0D-01, -3.7D-02, 3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.889749 2 H s 56 -2.547529 3 N pz
10 -2.234958 1 C s 100 2.201854 5 H s
120 -1.723372 7 H s 110 -1.572598 6 H s
14 -1.549391 1 C s 16 1.226287 1 C py
121 -1.215623 7 H s 15 1.203096 1 C px
Vector 29 Occ=0.000000D+00 E= 2.018646D-01
MO Center= 4.6D-01, 3.9D-01, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.224669 6 H s 14 -2.709364 1 C s
101 -2.633214 5 H s 33 2.433017 2 H s
121 -2.407900 7 H s 100 2.135982 5 H s
55 -1.643738 3 N py 53 1.520268 3 N s
32 -1.510875 2 H s 17 1.058249 1 C pz
Vector 30 Occ=0.000000D+00 E= 2.128873D-01
MO Center= -4.2D-01, 1.6D-02, -9.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.572055 1 C s 54 1.916695 3 N px
83 1.908158 4 O px 16 1.613654 1 C py
10 -1.578072 1 C s 33 1.555259 2 H s
121 -1.486729 7 H s 101 -1.474445 5 H s
53 -1.307073 3 N s 78 1.189545 4 O s
Vector 31 Occ=0.000000D+00 E= 2.184785D-01
MO Center= -2.5D-01, -5.1D-01, -5.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.008647 1 C s 130 -4.226176 8 H s
33 -3.731747 2 H s 17 -3.320235 1 C pz
32 -3.200275 2 H s 16 -2.625540 1 C py
101 2.573004 5 H s 49 2.361536 3 N s
15 2.001511 1 C px 110 -1.950681 6 H s
Vector 32 Occ=0.000000D+00 E= 2.429447D-01
MO Center= -5.9D-01, -3.2D-01, 2.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.257472 1 C s 82 -4.701183 4 O s
10 4.051150 1 C s 83 -2.476829 4 O px
110 -2.324322 6 H s 130 2.168176 8 H s
17 -1.875574 1 C pz 131 -1.864047 8 H s
120 -1.332144 7 H s 55 1.239212 3 N py
Vector 33 Occ=0.000000D+00 E= 2.529473D-01
MO Center= 5.2D-01, 4.5D-02, 1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -18.998104 3 N s 14 18.165718 1 C s
10 7.156963 1 C s 120 4.065707 7 H s
110 3.358634 6 H s 33 -3.218453 2 H s
82 -3.139557 4 O s 54 2.908558 3 N px
15 2.689908 1 C px 55 2.658053 3 N py
Vector 34 Occ=0.000000D+00 E= 2.616516D-01
MO Center= -6.6D-01, -4.8D-01, 5.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.408994 3 N s 14 6.114801 1 C s
16 5.100614 1 C py 82 4.711088 4 O s
130 -3.416141 8 H s 101 -2.992622 5 H s
84 -2.880675 4 O py 33 2.604314 2 H s
56 -2.283738 3 N pz 83 1.734042 4 O px
Vector 35 Occ=0.000000D+00 E= 2.660893D-01
MO Center= -8.7D-01, -1.2D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.358145 3 N s 85 3.531157 4 O pz
130 2.989415 8 H s 110 -2.741762 6 H s
15 2.297225 1 C px 82 -2.297007 4 O s
100 -2.259885 5 H s 54 -2.174114 3 N px
120 -1.856843 7 H s 131 1.668631 8 H s
Vector 36 Occ=0.000000D+00 E= 2.974340D-01
MO Center= 1.0D-01, -6.6D-02, 4.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.241123 1 C s 53 -8.128095 3 N s
10 3.632441 1 C s 101 -2.806313 5 H s
33 -2.384563 2 H s 100 -2.242450 5 H s
32 -2.180633 2 H s 110 1.733432 6 H s
49 -1.645038 3 N s 54 1.374475 3 N px
Vector 37 Occ=0.000000D+00 E= 3.357962D-01
MO Center= -7.2D-01, 2.7D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.825849 4 O s 14 -10.285050 1 C s
53 -4.640135 3 N s 10 -3.458974 1 C s
101 2.693776 5 H s 83 2.573852 4 O px
120 2.525892 7 H s 130 -2.520090 8 H s
78 -2.287840 4 O s 15 2.199772 1 C px
Vector 38 Occ=0.000000D+00 E= 4.340766D-01
MO Center= 1.4D-01, -1.3D-01, 9.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.881077 1 C s 16 3.566224 1 C py
14 3.035409 1 C s 101 -2.976460 5 H s
100 -2.887718 5 H s 33 1.999963 2 H s
32 1.911865 2 H s 53 -1.835512 3 N s
17 1.601208 1 C pz 6 -1.374562 1 C s
Vector 39 Occ=0.000000D+00 E= 4.685198D-01
MO Center= 3.8D-01, 4.4D-02, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.919394 1 C s 10 12.568732 1 C s
49 -4.960710 3 N s 82 -3.898416 4 O s
53 -3.493441 3 N s 6 -3.329914 1 C s
13 -3.298810 1 C pz 32 -2.966606 2 H s
56 -2.840670 3 N pz 33 -2.442891 2 H s
Vector 40 Occ=0.000000D+00 E= 5.008334D-01
MO Center= 6.6D-01, 1.2D-01, -2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.207866 6 H s 120 -2.937340 7 H s
10 2.701636 1 C s 130 2.464037 8 H s
14 -2.307435 1 C s 55 -2.127511 3 N py
12 -1.832075 1 C py 33 1.783543 2 H s
82 -1.549323 4 O s 109 -1.480609 6 H s
Vector 41 Occ=0.000000D+00 E= 5.175668D-01
MO Center= -4.5D-01, -2.9D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.539505 8 H s 10 3.382699 1 C s
100 -3.010819 5 H s 12 2.829693 1 C py
82 -1.740321 4 O s 53 -1.626034 3 N s
129 -1.628326 8 H s 85 1.465222 4 O pz
32 1.404731 2 H s 6 -1.078747 1 C s
Vector 42 Occ=0.000000D+00 E= 5.427046D-01
MO Center= 4.4D-01, -4.0D-01, 4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.355952 1 C s 14 7.900772 1 C s
53 -4.817797 3 N s 32 -4.250126 2 H s
82 -4.175209 4 O s 6 -3.829931 1 C s
100 -3.077427 5 H s 120 2.617427 7 H s
24 -2.017561 1 C dxx 29 -1.972380 1 C dzz
Vector 43 Occ=0.000000D+00 E= 5.491334D-01
MO Center= 5.4D-01, -2.4D-01, 6.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.001525 1 C s 53 -5.001810 3 N s
11 4.187110 1 C px 49 -3.324433 3 N s
78 2.491939 4 O s 6 -2.360895 1 C s
82 2.125251 4 O s 17 -1.877887 1 C pz
130 -1.883697 8 H s 24 -1.574766 1 C dxx
Vector 44 Occ=0.000000D+00 E= 5.654234D-01
MO Center= 1.4D-01, -5.2D-02, 3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.535718 1 C s 49 -2.288725 3 N s
12 2.176817 1 C py 110 2.154394 6 H s
100 -2.093185 5 H s 32 2.037396 2 H s
33 -1.977280 2 H s 101 1.809991 5 H s
11 -1.644959 1 C px 130 -1.441490 8 H s
Vector 45 Occ=0.000000D+00 E= 5.952954D-01
MO Center= 3.8D-01, 4.4D-01, -4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.986589 1 C s 49 5.329776 3 N s
10 4.971960 1 C s 120 -4.852083 7 H s
53 4.711242 3 N s 110 -4.624121 6 H s
82 -3.062216 4 O s 56 -2.282881 3 N pz
100 -2.124602 5 H s 13 1.919771 1 C pz
Vector 46 Occ=0.000000D+00 E= 6.074130D-01
MO Center= 1.2D-01, 6.3D-02, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.922183 1 C s 82 -4.585884 4 O s
11 -3.049709 1 C px 53 2.986664 3 N s
6 -2.128284 1 C s 83 -1.949879 4 O px
110 -1.806628 6 H s 14 -1.691304 1 C s
78 -1.568763 4 O s 27 -1.333425 1 C dyy
Vector 47 Occ=0.000000D+00 E= 6.378511D-01
MO Center= 4.6D-01, 3.0D-01, 4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.109563 1 C s 14 2.046390 1 C s
53 -1.937854 3 N s 111 -1.677028 6 H s
51 -1.571328 3 N py 110 1.397444 6 H s
130 -1.354661 8 H s 120 -1.002353 7 H s
121 1.004269 7 H s 82 0.962143 4 O s
Vector 48 Occ=0.000000D+00 E= 6.510648D-01
MO Center= 3.5D-01, -3.2D-03, -3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.294562 1 C s 53 -7.322745 3 N s
49 2.645450 3 N s 10 2.474102 1 C s
12 2.400813 1 C py 54 1.920077 3 N px
130 -1.729663 8 H s 31 1.600122 2 H s
109 -1.600302 6 H s 33 -1.483212 2 H s
Vector 49 Occ=0.000000D+00 E= 6.678447D-01
MO Center= 2.6D-01, 2.8D-01, -5.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.009411 1 C s 82 -6.905776 4 O s
14 4.308405 1 C s 49 3.931941 3 N s
6 -3.025470 1 C s 11 -2.452193 1 C px
83 -2.409982 4 O px 29 -2.001283 1 C dzz
27 -1.532150 1 C dyy 78 -1.452913 4 O s
Vector 50 Occ=0.000000D+00 E= 6.960782D-01
MO Center= 3.1D-01, 1.5D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.738445 1 C s 53 -3.331200 3 N s
6 -2.995863 1 C s 27 -1.902250 1 C dyy
52 1.672836 3 N pz 29 -1.582831 1 C dzz
49 -1.459884 3 N s 24 -1.439030 1 C dxx
54 1.331846 3 N px 120 1.337627 7 H s
Vector 51 Occ=0.000000D+00 E= 7.375079D-01
MO Center= -1.6D-01, -3.3D-01, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.121681 1 C s 53 -6.346950 3 N s
14 5.999599 1 C s 6 -2.643530 1 C s
82 -2.134746 4 O s 49 1.748387 3 N s
29 -1.676859 1 C dzz 51 -1.583166 3 N py
55 1.516663 3 N py 24 -1.372254 1 C dxx
Vector 52 Occ=0.000000D+00 E= 7.574514D-01
MO Center= 1.4D+00, 9.4D-01, -3.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.409384 3 N s 10 -4.732283 1 C s
14 -4.748891 1 C s 49 -3.577342 3 N s
45 1.778511 3 N s 51 -1.702374 3 N py
50 -1.594614 3 N px 52 1.577667 3 N pz
11 -1.330461 1 C px 32 1.247780 2 H s
Vector 53 Occ=0.000000D+00 E= 8.025184D-01
MO Center= 3.4D-01, 8.4D-02, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -9.159762 3 N s 49 8.477125 3 N s
14 7.441822 1 C s 10 -3.483576 1 C s
45 -2.885453 3 N s 52 2.827079 3 N pz
78 2.406718 4 O s 120 1.827690 7 H s
15 1.655221 1 C px 68 -1.574793 3 N dzz
Vector 54 Occ=0.000000D+00 E= 8.448117D-01
MO Center= 3.1D-01, -1.7D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.160276 1 C s 53 5.106939 3 N s
49 -4.015752 3 N s 14 -3.117394 1 C s
51 2.677857 3 N py 82 -2.038675 4 O s
109 -1.724541 6 H s 110 -1.685341 6 H s
45 1.474488 3 N s 52 -1.392200 3 N pz
Vector 55 Occ=0.000000D+00 E= 8.490894D-01
MO Center= 3.4D-01, 1.7D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.646530 1 C s 53 3.984138 3 N s
49 -3.695350 3 N s 14 -1.921471 1 C s
52 -1.883617 3 N pz 82 -1.823291 4 O s
45 1.230344 3 N s 120 -1.174415 7 H s
119 -1.030382 7 H s 50 1.018363 3 N px
Vector 56 Occ=0.000000D+00 E= 9.394029D-01
MO Center= 8.8D-02, 5.4D-02, -7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.237433 3 N s 78 5.334710 4 O s
10 -2.998335 1 C s 82 -2.943811 4 O s
50 -2.506145 3 N px 53 2.025749 3 N s
129 -1.896260 8 H s 12 -1.677314 1 C py
45 -1.495215 3 N s 13 1.419964 1 C pz
Vector 57 Occ=0.000000D+00 E= 9.652580D-01
MO Center= -5.0D-02, 3.3D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.226922 1 C s 49 -4.928782 3 N s
14 2.795858 1 C s 82 -2.458568 4 O s
50 2.381611 3 N px 81 -1.907163 4 O pz
13 -1.803169 1 C pz 129 -1.760822 8 H s
109 1.568956 6 H s 80 -1.544326 4 O py
Vector 58 Occ=0.000000D+00 E= 1.014782D+00
MO Center= 3.9D-01, 3.3D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.350535 1 C s 14 4.778785 1 C s
49 -4.599038 3 N s 82 -4.366863 4 O s
78 2.765354 4 O s 119 2.371600 7 H s
13 -2.304484 1 C pz 6 -2.120820 1 C s
51 2.040960 3 N py 52 1.840787 3 N pz
Vector 59 Occ=0.000000D+00 E= 1.026326D+00
MO Center= 1.8D-01, 1.4D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.839898 1 C s 78 2.784880 4 O s
10 2.404146 1 C s 12 2.152536 1 C py
82 -2.131709 4 O s 51 -1.927314 3 N py
49 -1.893019 3 N s 6 -1.738931 1 C s
109 1.660895 6 H s 79 1.331168 4 O px
Vector 60 Occ=0.000000D+00 E= 1.038586D+00
MO Center= -9.1D-01, -2.2D-01, 3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.829705 4 O s 14 -5.140522 1 C s
49 -3.166090 3 N s 11 2.538856 1 C px
78 -2.503295 4 O s 79 1.678730 4 O px
53 -1.524167 3 N s 28 -1.400500 1 C dyz
74 1.378974 4 O s 31 -1.151697 2 H s
Vector 61 Occ=0.000000D+00 E= 1.092312D+00
MO Center= -7.6D-01, -5.2D-01, 3.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.112911 4 O s 82 -2.583006 4 O s
81 1.831610 4 O pz 14 1.738721 1 C s
74 -1.541366 4 O s 11 1.224594 1 C px
10 -1.126567 1 C s 79 1.034409 4 O px
15 -0.975551 1 C px 45 0.825024 3 N s
Vector 62 Occ=0.000000D+00 E= 1.142934D+00
MO Center= 2.4D-03, -9.3D-02, 3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.510424 1 C s 11 -3.359099 1 C px
14 3.061519 1 C s 82 -2.276497 4 O s
49 -1.346394 3 N s 53 -1.342572 3 N s
52 1.309510 3 N pz 16 1.246386 1 C py
50 1.243290 3 N px 100 -1.238681 5 H s
Vector 63 Occ=0.000000D+00 E= 1.152027D+00
MO Center= -5.1D-01, 4.5D-03, 4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.900515 4 O s 11 3.367783 1 C px
10 -2.612691 1 C s 14 2.310445 1 C s
80 1.854474 4 O py 53 -1.811474 3 N s
79 1.788777 4 O px 74 -1.493360 4 O s
26 -1.119629 1 C dxz 27 1.058589 1 C dyy
Vector 64 Occ=0.000000D+00 E= 1.159498D+00
MO Center= -1.3D-01, -5.7D-02, 3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.519782 1 C s 14 2.602626 1 C s
49 -2.474823 3 N s 31 2.447752 2 H s
12 1.997298 1 C py 33 -2.004749 2 H s
16 -1.946535 1 C py 25 1.947571 1 C dxy
6 -1.771776 1 C s 27 -1.779895 1 C dyy
Vector 65 Occ=0.000000D+00 E= 1.195860D+00
MO Center= -9.1D-02, -2.0D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.662553 1 C s 78 -4.779120 4 O s
14 3.267927 1 C s 12 -2.949579 1 C py
99 2.746714 5 H s 13 -2.672793 1 C pz
129 2.553043 8 H s 82 -2.086570 4 O s
6 -2.013582 1 C s 27 -1.809598 1 C dyy
Vector 66 Occ=0.000000D+00 E= 1.221149D+00
MO Center= 3.5D-01, -2.9D-02, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.013068 1 C s 53 -2.621350 3 N s
10 2.038510 1 C s 25 1.883398 1 C dxy
52 -1.875452 3 N pz 12 1.819019 1 C py
100 -1.630272 5 H s 49 1.581445 3 N s
31 1.083729 2 H s 29 -1.073975 1 C dzz
Vector 67 Occ=0.000000D+00 E= 1.247177D+00
MO Center= 2.9D-01, -9.3D-02, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.730762 3 N s 78 -3.073443 4 O s
49 3.005688 3 N s 11 -2.460824 1 C px
26 2.294059 1 C dxz 110 -2.216712 6 H s
14 -1.782683 1 C s 13 1.717241 1 C pz
119 -1.384497 7 H s 12 -1.126139 1 C py
Vector 68 Occ=0.000000D+00 E= 1.290515D+00
MO Center= 4.9D-01, -1.1D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.890079 3 N s 53 3.529904 3 N s
13 3.021049 1 C pz 120 -2.643599 7 H s
82 -2.324006 4 O s 78 2.021963 4 O s
109 -2.008388 6 H s 14 -1.937561 1 C s
52 -1.844575 3 N pz 81 -1.578604 4 O pz
Vector 69 Occ=0.000000D+00 E= 1.322131D+00
MO Center= -2.2D-01, -3.8D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.737632 4 O s 11 2.655625 1 C px
78 2.139284 4 O s 130 -2.115716 8 H s
53 -1.748476 3 N s 28 -1.505232 1 C dyz
13 1.439168 1 C pz 83 1.068837 4 O px
39 -0.954645 2 H pz 24 -0.887450 1 C dxx
Vector 70 Occ=0.000000D+00 E= 1.356732D+00
MO Center= 4.3D-01, 5.5D-01, -9.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.159911 6 H s 49 -1.930352 3 N s
82 1.796881 4 O s 53 -1.674305 3 N s
100 1.474065 5 H s 130 -1.434399 8 H s
13 -1.373298 1 C pz 32 -1.317922 2 H s
116 -1.298794 6 H py 78 -1.217868 4 O s
Vector 71 Occ=0.000000D+00 E= 1.408453D+00
MO Center= -6.0D-01, -6.1D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.686729 8 H s 78 -2.027200 4 O s
14 -2.007694 1 C s 10 -1.821258 1 C s
137 1.596923 8 H pz 32 1.339846 2 H s
12 1.208056 1 C py 26 -1.208803 1 C dxz
28 -1.176650 1 C dyz 85 0.940158 4 O pz
Vector 72 Occ=0.000000D+00 E= 1.420061D+00
MO Center= 2.0D-01, -1.0D-01, 5.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.449133 5 H s 12 -2.996746 1 C py
10 2.496824 1 C s 31 -2.477264 2 H s
100 2.126939 5 H s 29 -2.111865 1 C dzz
32 -2.042605 2 H s 107 -1.902607 5 H pz
28 -1.687793 1 C dyz 8 -1.577148 1 C py
Vector 73 Occ=0.000000D+00 E= 1.454929D+00
MO Center= 2.4D-01, -2.2D-01, 6.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -5.857197 1 C s 6 5.809705 1 C s
31 -4.097976 2 H s 27 3.867327 1 C dyy
29 3.425000 1 C dzz 99 -3.335570 5 H s
13 2.641159 1 C pz 24 2.530933 1 C dxx
38 -2.385125 2 H py 25 -1.938133 1 C dxy
Vector 74 Occ=0.000000D+00 E= 1.527401D+00
MO Center= 5.6D-01, 2.4D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.553943 1 C s 49 6.326142 3 N s
6 -4.830409 1 C s 14 4.067222 1 C s
29 -3.784019 1 C dzz 24 -3.502342 1 C dxx
120 -3.068499 7 H s 82 -3.017297 4 O s
110 -2.705428 6 H s 27 -2.634618 1 C dyy
Vector 75 Occ=0.000000D+00 E= 1.533472D+00
MO Center= 2.1D-01, 3.1D-02, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.591747 1 C s 6 -5.956654 1 C s
53 -5.846806 3 N s 14 5.412525 1 C s
24 -5.376993 1 C dxx 27 -5.256351 1 C dyy
29 -4.574989 1 C dzz 82 -3.604577 4 O s
100 -2.132424 5 H s 32 -2.059570 2 H s
Vector 76 Occ=0.000000D+00 E= 1.639365D+00
MO Center= 5.5D-01, 4.4D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.383064 3 N s 109 -2.596833 6 H s
119 -2.557910 7 H s 65 -2.006984 3 N dxz
6 -1.855245 1 C s 14 1.745602 1 C s
82 -1.553616 4 O s 27 -1.383990 1 C dyy
127 -1.296540 7 H pz 31 1.199541 2 H s
Vector 77 Occ=0.000000D+00 E= 1.659695D+00
MO Center= 6.0D-01, 4.2D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.655580 1 C s 6 -2.548455 1 C s
29 -2.347864 1 C dzz 14 2.189404 1 C s
13 -1.848890 1 C pz 67 1.791908 3 N dyz
49 -1.716246 3 N s 27 -1.697383 1 C dyy
82 -1.559969 4 O s 53 -1.517522 3 N s
Vector 78 Occ=0.000000D+00 E= 1.665729D+00
MO Center= 5.5D-01, 2.2D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.201596 3 N py 28 2.181643 1 C dyz
49 -2.163128 3 N s 99 -2.084794 5 H s
26 -1.759122 1 C dxz 64 -1.706579 3 N dxy
78 1.627315 4 O s 119 1.511104 7 H s
31 1.450788 2 H s 14 -1.412411 1 C s
Vector 79 Occ=0.000000D+00 E= 1.788311D+00
MO Center= 7.0D-01, 4.6D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.937906 7 H s 52 4.296010 3 N pz
10 -2.884877 1 C s 67 -2.631453 3 N dyz
49 2.376806 3 N s 50 -2.255341 3 N px
68 -1.792596 3 N dzz 127 1.794690 7 H pz
45 -1.656710 3 N s 53 -1.310704 3 N s
Vector 80 Occ=0.000000D+00 E= 1.820470D+00
MO Center= 5.7D-01, 3.0D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.134361 6 H s 51 -4.331076 3 N py
10 -3.596665 1 C s 64 2.572613 3 N dxy
116 -2.091796 6 H py 52 1.676622 3 N pz
65 -1.659104 3 N dxz 49 1.498170 3 N s
66 -1.465987 3 N dyy 12 -1.310146 1 C py
Vector 81 Occ=0.000000D+00 E= 1.897044D+00
MO Center= -6.0D-01, -1.9D-01, -1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.844093 3 N s 14 1.810649 1 C s
119 -1.748789 7 H s 109 1.496081 6 H s
31 1.259910 2 H s 51 -1.181276 3 N py
27 -1.150784 1 C dyy 78 1.096957 4 O s
49 1.041145 3 N s 67 0.990238 3 N dyz
Vector 82 Occ=0.000000D+00 E= 2.058550D+00
MO Center= -4.9D-01, -2.6D-01, -2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.452501 4 O s 49 -2.639369 3 N s
109 2.407227 6 H s 10 2.027747 1 C s
129 -1.908413 8 H s 26 -1.719238 1 C dxz
79 1.627806 4 O px 6 -1.466329 1 C s
81 -1.433577 4 O pz 29 -1.364928 1 C dzz
Vector 83 Occ=0.000000D+00 E= 2.121102D+00
MO Center= -1.8D-01, -8.2D-02, 3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.817528 3 N s 14 2.202382 1 C s
25 -2.176951 1 C dxy 119 -1.711395 7 H s
63 -1.465516 3 N dxx 93 -1.375273 4 O dxy
129 1.208610 8 H s 66 -1.153850 3 N dyy
81 1.122281 4 O pz 94 1.044912 4 O dxz
Vector 84 Occ=0.000000D+00 E= 2.172041D+00
MO Center= 2.7D-01, 1.3D-01, 2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -5.266297 3 N s 49 4.918423 3 N s
119 3.344732 7 H s 68 -3.320812 3 N dzz
10 -3.241337 1 C s 14 3.017640 1 C s
78 2.890661 4 O s 66 -2.863313 3 N dyy
45 -2.790346 3 N s 63 -2.458769 3 N dxx
Vector 85 Occ=0.000000D+00 E= 2.229303D+00
MO Center= -2.9D-02, 6.9D-03, -4.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.772859 4 O s 66 2.511758 3 N dyy
109 -2.475645 6 H s 68 2.409771 3 N dzz
24 -2.092778 1 C dxx 10 -2.076523 1 C s
79 1.861585 4 O px 119 -1.772887 7 H s
6 -1.752239 1 C s 14 -1.735104 1 C s
Vector 86 Occ=0.000000D+00 E= 2.316117D+00
MO Center= -9.0D-01, -4.6D-01, -8.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.468979 8 H s 78 7.202897 4 O s
81 -3.087507 4 O pz 137 -2.598300 8 H pz
80 -2.270515 4 O py 10 2.209415 1 C s
96 2.212250 4 O dyz 136 -1.667438 8 H py
6 -1.616170 1 C s 24 -1.599241 1 C dxx
Vector 87 Occ=0.000000D+00 E= 2.562484D+00
MO Center= -1.3D-01, -8.7D-02, -9.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.330865 5 H s 31 -2.006550 2 H s
78 1.742183 4 O s 109 -1.633873 6 H s
12 -1.532917 1 C py 10 1.394781 1 C s
14 1.262367 1 C s 81 -1.191692 4 O pz
119 1.087184 7 H s 13 -1.052896 1 C pz
Vector 88 Occ=0.000000D+00 E= 2.694716D+00
MO Center= -1.9D-01, -2.1D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.339720 1 C s 49 3.236588 3 N s
119 -2.013176 7 H s 129 1.707572 8 H s
82 -1.692087 4 O s 78 1.620785 4 O s
53 -1.578995 3 N s 92 -1.285696 4 O dxx
130 -1.002988 8 H s 99 -0.990401 5 H s
Vector 89 Occ=0.000000D+00 E= 2.818885D+00
MO Center= 2.5D-01, -6.9D-03, 6.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.853640 1 C s 99 3.726453 5 H s
10 -3.379769 1 C s 31 3.288654 2 H s
109 2.168000 6 H s 78 1.825674 4 O s
6 -1.570924 1 C s 119 1.504012 7 H s
52 1.422730 3 N pz 98 -1.140736 5 H s
Vector 90 Occ=0.000000D+00 E= 2.851854D+00
MO Center= 5.4D-01, 4.0D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.592454 3 N s 53 -4.016627 3 N s
119 -3.429502 7 H s 109 -3.241702 6 H s
99 2.617607 5 H s 14 2.147275 1 C s
10 -2.049040 1 C s 31 1.933138 2 H s
6 -1.732299 1 C s 110 1.307568 6 H s
Vector 91 Occ=0.000000D+00 E= 2.924386D+00
MO Center= 4.3D-01, -1.8D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.733640 2 H s 99 -2.654523 5 H s
14 2.323204 1 C s 12 1.838188 1 C py
49 1.782275 3 N s 109 -1.736524 6 H s
119 1.465186 7 H s 78 1.244514 4 O s
11 -1.234990 1 C px 129 1.182608 8 H s
Vector 92 Occ=0.000000D+00 E= 3.141790D+00
MO Center= -5.6D-01, -2.1D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.404346 4 O s 82 -3.870122 4 O s
14 3.594838 1 C s 99 2.034455 5 H s
97 -2.004917 4 O dzz 95 -1.879547 4 O dyy
92 -1.619598 4 O dxx 130 1.264789 8 H s
101 -1.083536 5 H s 74 -0.972789 4 O s
Vector 93 Occ=0.000000D+00 E= 3.231398D+00
MO Center= 3.3D-01, -2.3D-01, 4.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.711012 4 O s 10 1.628635 1 C s
14 1.521508 1 C s 53 -1.318717 3 N s
31 1.243944 2 H s 25 1.133368 1 C dxy
19 -0.982428 1 C dxy 12 0.836885 1 C py
119 -0.831203 7 H s 27 -0.813749 1 C dyy
Vector 94 Occ=0.000000D+00 E= 3.306751D+00
MO Center= -1.5D-01, -7.6D-02, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.647492 4 O s 82 -2.124524 4 O s
129 -1.620567 8 H s 97 -1.148515 4 O dzz
109 1.123405 6 H s 22 -1.103998 1 C dyz
95 -1.077540 4 O dyy 28 1.069658 1 C dyz
92 -1.041443 4 O dxx 53 0.835837 3 N s
Vector 95 Occ=0.000000D+00 E= 3.387765D+00
MO Center= 1.6D-01, -1.5D-01, 4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.508901 4 O s 49 3.382810 3 N s
26 2.086886 1 C dxz 11 -2.065476 1 C px
10 -1.655420 1 C s 7 -1.508453 1 C px
12 -1.286752 1 C py 25 -1.273868 1 C dxy
79 -1.256474 4 O px 52 1.202009 3 N pz
Vector 96 Occ=0.000000D+00 E= 3.424825D+00
MO Center= 1.2D-01, -1.1D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.334356 4 O s 49 -2.383987 3 N s
25 -1.540007 1 C dxy 11 1.505681 1 C px
26 -1.447801 1 C dxz 7 1.210471 1 C px
79 1.186581 4 O px 119 1.123836 7 H s
31 -0.963460 2 H s 28 -0.941709 1 C dyz
Vector 97 Occ=0.000000D+00 E= 3.472483D+00
MO Center= 1.8D-01, -1.2D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.386316 3 N s 78 -2.227462 4 O s
24 1.344146 1 C dxx 109 -1.311664 6 H s
50 -0.948879 3 N px 11 -0.941735 1 C px
28 0.894048 1 C dyz 14 -0.860276 1 C s
29 -0.844032 1 C dzz 7 -0.817286 1 C px
Vector 98 Occ=0.000000D+00 E= 3.522152D+00
MO Center= 2.5D-01, -6.1D-02, 3.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.411024 3 N s 10 -3.742114 1 C s
31 -3.154426 2 H s 99 -2.896469 5 H s
9 2.774400 1 C pz 13 2.743633 1 C pz
78 2.340168 4 O s 6 2.243648 1 C s
27 2.220475 1 C dyy 50 -2.012394 3 N px
Vector 99 Occ=0.000000D+00 E= 3.560808D+00
MO Center= 1.2D-01, -1.8D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.778650 2 H s 99 -2.389744 5 H s
8 2.357467 1 C py 28 1.831568 1 C dyz
7 -1.726043 1 C px 12 1.435795 1 C py
38 1.237682 2 H py 107 1.023972 5 H pz
27 -0.976685 1 C dyy 4 -0.920128 1 C py
Vector 100 Occ=0.000000D+00 E= 3.644592D+00
MO Center= -1.2D-01, -1.5D-01, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.814520 3 N s 79 -1.434385 4 O px
99 1.369572 5 H s 129 1.271826 8 H s
9 -1.211712 1 C pz 109 -1.144713 6 H s
8 -1.125735 1 C py 78 -1.122055 4 O s
10 -1.077215 1 C s 28 -1.030451 1 C dyz
Vector 101 Occ=0.000000D+00 E= 3.775739D+00
MO Center= 7.3D-01, 4.9D-01, -5.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.986463 1 C dxy 110 0.955153 6 H s
120 -0.802437 7 H s 31 0.755649 2 H s
127 -0.698143 7 H pz 99 -0.677985 5 H s
124 0.674981 7 H pz 28 0.651599 1 C dyz
12 0.616073 1 C py 67 -0.614668 3 N dyz
Vector 102 Occ=0.000000D+00 E= 3.794568D+00
MO Center= -3.0D-01, -3.9D-02, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.399459 1 C s 26 0.896391 1 C dxz
14 0.797533 1 C s 133 -0.786641 8 H py
120 -0.625011 7 H s 114 -0.539945 6 H pz
51 -0.532122 3 N py 6 -0.512320 1 C s
11 -0.502104 1 C px 12 -0.500967 1 C py
Vector 103 Occ=0.000000D+00 E= 3.846384D+00
MO Center= 9.5D-01, 2.5D-01, -7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.450243 3 N s 109 -1.926174 6 H s
78 -1.594736 4 O s 10 1.273318 1 C s
11 -1.266387 1 C px 50 -1.028055 3 N px
53 0.978035 3 N s 31 0.870665 2 H s
122 -0.834405 7 H px 99 -0.807067 5 H s
Vector 104 Occ=0.000000D+00 E= 3.878631D+00
MO Center= 7.7D-02, 3.1D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.470909 3 N s 53 1.946778 3 N s
119 -1.955157 7 H s 78 -1.063382 4 O s
10 0.954587 1 C s 12 -0.958038 1 C py
11 -0.946170 1 C px 109 -0.879023 6 H s
51 -0.867058 3 N py 116 0.848359 6 H py
Vector 105 Occ=0.000000D+00 E= 3.920248D+00
MO Center= 1.2D-01, -9.2D-02, 2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.677673 1 C s 14 1.132969 1 C s
24 -0.996702 1 C dxx 25 0.930317 1 C dxy
6 -0.737977 1 C s 110 -0.739093 6 H s
105 -0.712726 5 H px 26 0.693890 1 C dxz
102 0.620186 5 H px 116 0.572667 6 H py
Vector 106 Occ=0.000000D+00 E= 3.948502D+00
MO Center= 8.4D-01, 4.7D-01, -5.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.377806 3 N s 120 -1.336046 7 H s
53 1.131725 3 N s 110 -0.903741 6 H s
26 -0.818852 1 C dxz 127 -0.724238 7 H pz
11 0.665100 1 C px 124 0.630194 7 H pz
48 -0.587885 3 N pz 29 -0.574109 1 C dzz
Vector 107 Occ=0.000000D+00 E= 3.968711D+00
MO Center= 3.8D-01, 2.1D-01, 4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.568896 1 C py 32 0.928628 2 H s
11 -0.848820 1 C px 106 -0.686466 5 H py
51 -0.679016 3 N py 13 0.672259 1 C pz
100 -0.647512 5 H s 110 -0.643222 6 H s
103 0.602467 5 H py 39 -0.588950 2 H pz
Vector 108 Occ=0.000000D+00 E= 4.019481D+00
MO Center= 7.0D-01, 6.4D-02, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.302680 5 H s 6 1.239729 1 C s
10 -1.239169 1 C s 8 0.911759 1 C py
52 -0.890714 3 N pz 28 0.849937 1 C dyz
78 0.825663 4 O s 123 0.782811 7 H py
24 0.725858 1 C dxx 12 0.608151 1 C py
Vector 109 Occ=0.000000D+00 E= 4.024976D+00
MO Center= 2.1D-01, 5.0D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.798404 2 H s 99 -1.423235 5 H s
11 -1.252255 1 C px 12 1.133188 1 C py
8 0.975874 1 C py 28 0.979123 1 C dyz
7 -0.967885 1 C px 51 -0.778059 3 N py
67 -0.747627 3 N dyz 38 0.682071 2 H py
Vector 110 Occ=0.000000D+00 E= 4.090091D+00
MO Center= 5.6D-02, -3.5D-01, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.800276 3 N s 129 -0.686466 8 H s
119 0.677656 7 H s 132 -0.642397 8 H px
14 -0.588854 1 C s 26 -0.541629 1 C dxz
82 -0.531271 4 O s 81 -0.526874 4 O pz
24 0.515025 1 C dxx 130 0.511350 8 H s
Vector 111 Occ=0.000000D+00 E= 4.111122D+00
MO Center= 2.0D-01, -4.2D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.394003 1 C px 10 -1.048007 1 C s
14 -1.026098 1 C s 109 -0.993459 6 H s
12 0.864122 1 C py 119 -0.853757 7 H s
52 -0.846569 3 N pz 34 0.787560 2 H px
6 0.772992 1 C s 105 -0.726469 5 H px
Vector 112 Occ=0.000000D+00 E= 4.179115D+00
MO Center= 1.1D-01, -3.8D-01, 2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.661206 1 C s 13 -1.670917 1 C pz
6 -1.529934 1 C s 29 -0.972928 1 C dzz
78 -0.911100 4 O s 39 0.884594 2 H pz
99 0.780766 5 H s 24 -0.742936 1 C dxx
36 -0.731557 2 H pz 119 -0.734762 7 H s
Vector 113 Occ=0.000000D+00 E= 4.244836D+00
MO Center= -6.9D-01, -4.7D-01, -4.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.979361 4 O s 130 -1.464258 8 H s
10 -1.116561 1 C s 49 1.003233 3 N s
14 0.895151 1 C s 96 -0.862573 4 O dyz
134 0.854648 8 H pz 97 -0.842215 4 O dzz
11 0.722634 1 C px 129 0.661472 8 H s
Vector 114 Occ=0.000000D+00 E= 4.373417D+00
MO Center= 4.4D-01, 2.3D-01, 5.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.149623 1 C s 49 -1.544672 3 N s
53 -1.324668 3 N s 46 -1.085271 3 N px
14 1.046378 1 C s 45 0.988363 3 N s
66 0.828988 3 N dyy 68 0.800611 3 N dzz
100 -0.787464 5 H s 109 -0.759162 6 H s
Vector 115 Occ=0.000000D+00 E= 4.536754D+00
MO Center= 5.2D-01, 1.7D-01, 1.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.485104 7 H s 10 1.413325 1 C s
109 -1.340411 6 H s 45 1.212477 3 N s
48 -1.157146 3 N pz 66 1.005212 3 N dyy
14 -0.988845 1 C s 68 0.949400 3 N dzz
13 -0.769471 1 C pz 46 -0.737224 3 N px
Vector 116 Occ=0.000000D+00 E= 4.929724D+00
MO Center= 7.7D-01, 3.8D-01, -5.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.200466 7 H s 109 2.091707 6 H s
47 -1.753724 3 N py 67 1.661920 3 N dyz
51 -1.096382 3 N py 68 1.016157 3 N dzz
65 -0.957713 3 N dxz 48 -0.881757 3 N pz
66 -0.875293 3 N dyy 43 0.852006 3 N py
Vector 117 Occ=0.000000D+00 E= 5.055385D+00
MO Center= -6.4D-01, -2.0D-01, -9.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.167063 4 O py 72 -0.939185 4 O py
80 -0.800411 4 O py 67 -0.734383 3 N dyz
49 0.724530 3 N s 77 -0.718667 4 O pz
10 0.686649 1 C s 6 -0.666571 1 C s
61 0.660826 3 N dyz 81 0.618497 4 O pz
Vector 118 Occ=0.000000D+00 E= 5.076077D+00
MO Center= 6.5D-01, 3.7D-01, -1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.713085 3 N dxy 109 1.627796 6 H s
48 1.279373 3 N pz 67 -1.271859 3 N dyz
52 1.170361 3 N pz 47 -1.120113 3 N py
78 1.121390 4 O s 6 -1.104417 1 C s
119 1.057588 7 H s 51 -0.953171 3 N py
Vector 119 Occ=0.000000D+00 E= 5.145125D+00
MO Center= 9.8D-01, 6.1D-01, -3.0D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.016056 3 N s 59 1.683395 3 N dxz
52 1.615755 3 N pz 6 -1.580977 1 C s
65 -1.444794 3 N dxz 119 1.273705 7 H s
68 -1.097123 3 N dzz 27 -1.056769 1 C dyy
31 1.006690 2 H s 14 0.839487 1 C s
Vector 120 Occ=0.000000D+00 E= 5.146313D+00
MO Center= 7.7D-01, 3.4D-01, 7.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.163988 6 H s 119 -1.734674 7 H s
67 1.691118 3 N dyz 51 -1.639701 3 N py
99 1.405364 5 H s 64 1.375651 3 N dxy
47 -1.180004 3 N py 31 -1.148101 2 H s
8 -1.059492 1 C py 58 -0.924285 3 N dxy
Vector 121 Occ=0.000000D+00 E= 5.169017D+00
MO Center= 7.4D-01, 3.0D-01, 8.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.931304 1 C py 58 -0.883489 3 N dxy
65 0.848789 3 N dxz 66 0.768947 3 N dyy
57 0.689826 3 N dxx 63 -0.680876 3 N dxx
64 0.636514 3 N dxy 51 -0.569911 3 N py
59 -0.545657 3 N dxz 35 0.534110 2 H py
Vector 122 Occ=0.000000D+00 E= 5.228805D+00
MO Center= 5.0D-01, 3.6D-01, -6.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.360751 3 N s 119 -1.147805 7 H s
61 0.838627 3 N dyz 48 -0.829137 3 N pz
9 -0.796340 1 C pz 63 -0.792323 3 N dxx
64 -0.745842 3 N dxy 28 -0.717272 1 C dyz
68 0.709460 3 N dzz 7 0.695619 1 C px
Vector 123 Occ=0.000000D+00 E= 5.435430D+00
MO Center= -1.8D-01, -2.5D-02, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.271655 1 C s 75 1.253431 4 O px
71 -0.917988 4 O px 58 0.799177 3 N dxy
49 0.706709 3 N s 9 0.701619 1 C pz
52 -0.673360 3 N pz 82 -0.669059 4 O s
120 -0.617759 7 H s 119 -0.538078 7 H s
Vector 124 Occ=0.000000D+00 E= 5.653886D+00
MO Center= 2.2D-01, 2.3D-01, -2.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.447246 3 N s 58 1.110145 3 N dxy
75 -1.037461 4 O px 53 0.858049 3 N s
7 -0.776771 1 C px 71 0.709030 4 O px
10 -0.694754 1 C s 64 -0.674117 3 N dxy
110 -0.612386 6 H s 26 0.609066 1 C dxz
Vector 125 Occ=0.000000D+00 E= 5.919624D+00
MO Center= 8.4D-01, 6.1D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.102801 3 N dyz 47 -0.681237 3 N py
62 0.634730 3 N dzz 124 -0.635231 7 H pz
59 -0.599201 3 N dxz 113 -0.585539 6 H py
60 -0.544674 3 N dyy 129 0.537526 8 H s
120 0.532365 7 H s 110 -0.491794 6 H s
Vector 126 Occ=0.000000D+00 E= 5.979181D+00
MO Center= -9.0D-01, -4.3D-01, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.609119 4 O pz 129 1.558601 8 H s
96 -1.128006 4 O dyz 76 1.011071 4 O py
73 -0.966863 4 O pz 97 -0.853286 4 O dzz
134 0.721814 8 H pz 10 -0.700369 1 C s
72 -0.607729 4 O py 7 0.552175 1 C px
Vector 127 Occ=0.000000D+00 E= 6.933397D+00
MO Center= -1.2D+00, -4.5D-01, -2.6D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.874238 4 O dyz 91 -0.872467 4 O dzz
89 0.850043 4 O dyy 97 0.557928 4 O dzz
96 -0.528359 4 O dyz 95 -0.517725 4 O dyy
14 -0.505966 1 C s 53 0.489695 3 N s
49 -0.441654 3 N s 87 -0.418369 4 O dxy
Vector 128 Occ=0.000000D+00 E= 7.049394D+00
MO Center= -1.1D+00, -4.4D-01, -2.3D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.673163 4 O dxy 93 -1.164713 4 O dxy
88 -0.989816 4 O dxz 49 0.933539 3 N s
10 0.678835 1 C s 94 0.672293 4 O dxz
14 0.630880 1 C s 119 -0.566557 7 H s
27 -0.532469 1 C dyy 25 -0.495842 1 C dxy
Vector 129 Occ=0.000000D+00 E= 7.092557D+00
MO Center= -1.1D+00, -4.5D-01, -2.9D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.880477 4 O s 49 -1.322910 3 N s
129 -1.162602 8 H s 88 1.089482 4 O dxz
10 0.875651 1 C s 79 0.858537 4 O px
86 -0.805138 4 O dxx 94 -0.761581 4 O dxz
81 -0.693784 4 O pz 87 0.675902 4 O dxy
Vector 130 Occ=0.000000D+00 E= 7.265642D+00
MO Center= -1.1D+00, -4.5D-01, -3.4D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.355863 4 O s 6 -1.341329 1 C s
88 -1.221609 4 O dxz 90 -1.209837 4 O dyz
94 1.192249 4 O dxz 79 1.185314 4 O px
53 -1.104355 3 N s 24 -0.954701 1 C dxx
96 0.868228 4 O dyz 129 -0.800865 8 H s
Vector 131 Occ=0.000000D+00 E= 7.485911D+00
MO Center= -1.2D+00, -4.5D-01, -3.1D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.976296 8 H s 81 1.448992 4 O pz
90 1.206852 4 O dyz 96 -1.124950 4 O dyz
80 0.916237 4 O py 10 -0.904854 1 C s
78 -0.838684 4 O s 137 0.830139 8 H pz
86 -0.793290 4 O dxx 92 0.791324 4 O dxx
Vector 132 Occ=0.000000D+00 E= 8.812156D+00
MO Center= 1.3D-01, -1.7D-01, 5.2D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.786079 1 C s 6 5.826031 1 C s
18 -3.203710 1 C dxx 21 -3.210597 1 C dyy
23 -3.211227 1 C dzz 24 -2.996632 1 C dxx
27 -2.991587 1 C dyy 29 -2.948808 1 C dzz
14 2.108124 1 C s 2 -1.814889 1 C s
Vector 133 Occ=0.000000D+00 E= 1.278621D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.946714 3 N s 49 5.509499 3 N s
57 -3.246622 3 N dxx 60 -3.211712 3 N dyy
62 -3.216025 3 N dzz 66 -2.572115 3 N dyy
68 -2.571330 3 N dzz 63 -2.499425 3 N dxx
53 -2.054112 3 N s 14 1.861715 1 C s
Vector 134 Occ=0.000000D+00 E= 1.766537D+01
MO Center= -1.2D+00, -4.4D-01, -1.8D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.901456 4 O s 78 5.396092 4 O s
86 -3.312891 4 O dxx 89 -3.314698 4 O dyy
91 -3.301023 4 O dzz 92 -2.619782 4 O dxx
95 -2.592314 4 O dyy 97 -2.594032 4 O dzz
82 -2.413331 4 O s 14 2.055363 1 C s
Vector 135 Occ=0.000000D+00 E= 3.541778D+01
MO Center= 1.4D-01, -1.6D-01, 5.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.629258 1 C s 6 5.222310 1 C s
2 -4.561656 1 C s 27 -3.187702 1 C dyy
29 -3.189380 1 C dzz 24 -3.130367 1 C dxx
21 -2.807208 1 C dyy 18 -2.790898 1 C dxx
23 -2.804199 1 C dzz 1 2.551252 1 C s
Vector 136 Occ=0.000000D+00 E= 5.057233D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.186979 3 N s 45 5.270017 3 N s
41 -4.439313 3 N s 66 -2.718173 3 N dyy
68 -2.721019 3 N dzz 63 -2.655954 3 N dxx
40 2.636409 3 N s 53 -2.626277 3 N s
57 -2.593119 3 N dxx 60 -2.557784 3 N dyy
Vector 137 Occ=0.000000D+00 E= 6.685085D+01
MO Center= -1.2D+00, -4.5D-01, -1.9D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.448024 4 O s 78 5.264736 4 O s
70 -4.317019 4 O s 69 2.708291 4 O s
82 -2.571635 4 O s 92 -2.348273 4 O dxx
86 -2.323190 4 O dxx 89 -2.328070 4 O dyy
91 -2.318221 4 O dzz 97 -2.322012 4 O dzz
center of mass
--------------
x = -0.05803817 y = -0.01415746 z = 0.03406856
moments of inertia (a.u.)
------------------
83.231275309284 -65.361562891176 13.035205404321
-65.361562891176 175.093073843006 14.725008768163
13.035205404321 14.725008768163 189.782424107613
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.240764 0.176129 0.176129 -0.111493
1 0 1 0 -0.194279 0.069151 0.069151 -0.332580
1 0 0 1 -0.557300 -0.497319 -0.497319 0.437338
2 2 0 0 -18.736677 -47.652771 -47.652771 76.568866
2 1 1 0 -1.019057 -18.067710 -18.067710 35.116362
2 1 0 1 -0.113143 3.672557 3.672557 -7.458257
2 0 2 0 -12.949794 -22.791854 -22.791854 32.633915
2 0 1 1 0.805169 4.538593 4.538593 -8.272018
2 0 0 2 -12.279858 -19.165724 -19.165724 26.051591
Line search:
step= 1.00 grad=-2.4D-04 hess= 1.1D-04 energy= -171.152199 mode=downhill
new step= 1.11 predicted energy= -171.152201
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.13905145 -0.16389776 0.50984031
2 H 1.0000 0.65352494 -1.09578570 0.75679581
3 N 7.0000 1.00705839 0.62808761 -0.31890374
4 O 8.0000 -1.16132361 -0.44944510 -0.02628898
5 H 1.0000 -0.06505396 0.38293824 1.42759550
6 H 1.0000 0.58127057 1.51663278 -0.55184334
7 H 1.0000 1.23960922 0.16337839 -1.18756496
8 H 1.0000 -1.06293316 -0.96219077 -0.83346983
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 82.0546943948
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1142411511 -0.3351640348 0.4307007316
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
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 : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 101.5
Time prior to 1st pass: 101.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255214
Stack Space remaining (MW): 62.26 62258252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -171.1521995298 -2.53D+02 2.03D-05 8.74D-06 103.4
d= 0,ls=0.0,diis 2 -171.1522006719 -1.14D-06 3.15D-06 2.21D-07 105.1
d= 0,ls=0.0,diis 3 -171.1522006663 5.56D-09 1.75D-06 3.32D-07 106.9
Total DFT energy = -171.152200666318
One electron energy = -394.917429879962
Coulomb energy = 164.534073642668
Exchange-Corr. energy = -22.823538823801
Nuclear repulsion energy = 82.054694394778
Numeric. integr. density = 25.999998707136
Total iterative time = 5.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913128D+01
MO Center= -1.2D+00, -4.5D-01, -2.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.552675 4 O s 70 0.463461 4 O s
78 0.029092 4 O s
Vector 2 Occ=2.000000D+00 E=-1.431174D+01
MO Center= 1.0D+00, 6.3D-01, -3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.559141 3 N s 41 0.457607 3 N s
49 0.039802 3 N s
Vector 3 Occ=2.000000D+00 E=-1.024841D+01
MO Center= 1.4D-01, -1.6D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565328 1 C s 2 0.453190 1 C s
10 0.072556 1 C s 6 0.027948 1 C s
Vector 4 Occ=2.000000D+00 E=-1.029601D+00
MO Center= -8.4D-01, -4.4D-01, -6.7D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.501353 4 O s 78 0.308405 4 O s
70 -0.167936 4 O s 6 0.166185 1 C s
69 -0.109000 4 O s 128 0.090189 8 H s
45 0.089514 3 N s 75 0.069653 4 O px
2 -0.066243 1 C s 129 0.062505 8 H s
Vector 5 Occ=2.000000D+00 E=-8.875234D-01
MO Center= 6.6D-01, 4.4D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.460990 3 N s 49 0.210203 3 N s
74 -0.170431 4 O s 6 0.162633 1 C s
41 -0.158802 3 N s 40 -0.104289 3 N s
78 -0.104513 4 O s 118 0.081492 7 H s
108 0.081014 6 H s 119 0.076626 7 H s
Vector 6 Occ=2.000000D+00 E=-6.677699D-01
MO Center= 8.1D-02, -7.7D-02, 2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.389144 1 C s 45 -0.155774 3 N s
10 0.141028 1 C s 2 -0.133460 1 C s
77 0.117753 4 O pz 74 -0.109936 4 O s
48 0.107679 3 N pz 99 0.102248 5 H s
49 -0.096931 3 N s 31 0.095986 2 H s
Vector 7 Occ=2.000000D+00 E=-5.371051D-01
MO Center= 1.2D-01, 1.3D-02, 2.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.188015 3 N py 7 -0.164984 1 C px
77 0.147480 4 O pz 109 0.142952 6 H s
43 0.132028 3 N py 76 0.124393 4 O py
129 -0.119591 8 H s 3 -0.114006 1 C px
31 -0.107607 2 H s 108 0.105290 6 H s
Vector 8 Occ=2.000000D+00 E=-5.027614D-01
MO Center= 2.6D-01, 1.1D-01, -2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.203177 3 N pz 119 -0.185960 7 H s
77 -0.172990 4 O pz 44 0.141382 3 N pz
8 0.132249 1 C py 118 -0.131447 7 H s
7 0.125933 1 C px 73 -0.118880 4 O pz
129 0.117908 8 H s 52 0.116237 3 N pz
Vector 9 Occ=2.000000D+00 E=-4.503882D-01
MO Center= 1.9D-01, -8.7D-03, 2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.228726 1 C pz 47 0.164425 3 N py
5 0.160774 1 C pz 76 -0.139799 4 O py
31 0.125002 2 H s 8 -0.124273 1 C py
51 0.114682 3 N py 13 0.113046 1 C pz
43 0.112070 3 N py 80 -0.112111 4 O py
Vector 10 Occ=2.000000D+00 E=-4.225236D-01
MO Center= -1.8D-01, 3.3D-03, 7.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.228217 4 O px 79 0.182954 4 O px
78 -0.164934 4 O s 71 0.156737 4 O px
8 -0.152702 1 C py 47 0.152198 3 N py
109 0.144149 6 H s 74 -0.125075 4 O s
99 -0.124391 5 H s 9 -0.113994 1 C pz
Vector 11 Occ=2.000000D+00 E=-3.592182D-01
MO Center= -3.9D-01, -1.5D-01, 2.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.212151 4 O s 77 0.201869 4 O pz
99 -0.187617 5 H s 75 -0.169039 4 O px
81 0.156430 4 O pz 74 0.154589 4 O s
129 -0.144336 8 H s 79 -0.142233 4 O px
73 0.141303 4 O pz 48 0.133084 3 N pz
Vector 12 Occ=2.000000D+00 E=-3.017446D-01
MO Center= -5.6D-01, -3.1D-01, 2.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.311205 4 O py 80 0.286518 4 O py
72 0.215094 4 O py 77 -0.158746 4 O pz
81 -0.150478 4 O pz 31 0.146960 2 H s
45 -0.118162 3 N s 32 0.117519 2 H s
75 -0.112166 4 O px 73 -0.108791 4 O pz
Vector 13 Occ=2.000000D+00 E=-2.644548D-01
MO Center= 5.8D-01, 3.7D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.303600 3 N px 50 0.282946 3 N px
42 0.207716 3 N px 49 0.186615 3 N s
76 0.158036 4 O py 80 0.150434 4 O py
48 0.149533 3 N pz 75 0.141259 4 O px
52 0.126285 3 N pz 79 0.126289 4 O px
Vector 14 Occ=0.000000D+00 E=-1.883366D-02
MO Center= 2.5D-01, -5.3D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.900073 1 C s 121 -0.884485 7 H s
33 -0.760873 2 H s 131 -0.757997 8 H s
101 -0.623881 5 H s 10 0.595845 1 C s
56 -0.462602 3 N pz 111 -0.434649 6 H s
120 -0.404479 7 H s 130 -0.380604 8 H s
Vector 15 Occ=0.000000D+00 E= 1.177457D-02
MO Center= 1.8D-01, 6.1D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.591883 6 H s 33 -1.377646 2 H s
53 -1.099851 3 N s 131 -0.957138 8 H s
16 -0.511241 1 C py 82 0.493449 4 O s
101 0.489857 5 H s 14 0.456435 1 C s
121 0.384464 7 H s 110 0.362688 6 H s
Vector 16 Occ=0.000000D+00 E= 1.563866D-02
MO Center= 3.0D-01, -1.9D-01, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.158417 1 C s 101 -2.557204 5 H s
33 -2.000678 2 H s 53 -0.917523 3 N s
121 0.874886 7 H s 82 -0.684139 4 O s
17 0.640225 1 C pz 131 0.605748 8 H s
10 0.418511 1 C s 100 -0.402566 5 H s
Vector 17 Occ=0.000000D+00 E= 2.490469D-02
MO Center= 4.8D-01, -4.2D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.928835 2 H s 121 1.807007 7 H s
111 -1.277652 6 H s 101 -1.251578 5 H s
131 -1.197761 8 H s 53 -0.771448 3 N s
16 0.704504 1 C py 82 0.479533 4 O s
55 0.340532 3 N py 120 0.310490 7 H s
Vector 18 Occ=0.000000D+00 E= 5.581692D-02
MO Center= 3.6D-01, 1.9D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.258100 5 H s 33 4.125200 2 H s
111 2.528895 6 H s 121 -1.948847 7 H s
14 -1.657357 1 C s 16 1.479320 1 C py
17 1.314000 1 C pz 15 -0.878206 1 C px
55 -0.851703 3 N py 53 0.780977 3 N s
Vector 19 Occ=0.000000D+00 E= 6.792933D-02
MO Center= 9.8D-02, -3.8D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.219982 1 C s 53 -5.699699 3 N s
17 -3.628910 1 C pz 82 -2.086578 4 O s
131 -1.853703 8 H s 121 -1.822625 7 H s
10 1.352043 1 C s 54 1.045070 3 N px
111 -0.878756 6 H s 16 0.799675 1 C py
Vector 20 Occ=0.000000D+00 E= 7.975476D-02
MO Center= 4.8D-02, -4.3D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.141964 1 C px 131 2.469420 8 H s
82 1.774475 4 O s 53 -1.610631 3 N s
121 -1.395503 7 H s 16 1.037072 1 C py
33 -0.924988 2 H s 56 -0.741298 3 N pz
10 -0.523767 1 C s 14 0.490154 1 C s
Vector 21 Occ=0.000000D+00 E= 1.057212D-01
MO Center= -1.5D-02, -4.4D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.814814 2 H s 16 5.205024 1 C py
101 -3.509620 5 H s 14 -2.249694 1 C s
15 -2.063286 1 C px 53 -1.630392 3 N s
111 -1.546915 6 H s 55 -1.407793 3 N py
130 -1.334714 8 H s 110 1.241344 6 H s
Vector 22 Occ=0.000000D+00 E= 1.145134D-01
MO Center= 5.8D-01, 6.5D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.135837 1 C s 101 -4.760265 5 H s
17 2.346261 1 C pz 82 -2.219640 4 O s
53 2.091519 3 N s 56 -1.736065 3 N pz
16 1.550311 1 C py 100 -1.437922 5 H s
120 -1.285925 7 H s 54 -1.112122 3 N px
Vector 23 Occ=0.000000D+00 E= 1.236801D-01
MO Center= 8.3D-01, 5.9D-02, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.550508 1 C s 101 -4.622453 5 H s
53 -4.435102 3 N s 10 2.836142 1 C s
33 -2.602107 2 H s 54 2.014992 3 N px
17 1.189004 1 C pz 100 -1.050010 5 H s
82 -0.982945 4 O s 16 0.967428 1 C py
Vector 24 Occ=0.000000D+00 E= 1.433952D-01
MO Center= 9.7D-01, 7.3D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.486787 3 N s 14 -2.642137 1 C s
33 2.407520 2 H s 10 2.274571 1 C s
111 -2.197701 6 H s 121 -2.191158 7 H s
101 1.978435 5 H s 49 -1.896858 3 N s
56 -1.868769 3 N pz 55 1.119896 3 N py
Vector 25 Occ=0.000000D+00 E= 1.527755D-01
MO Center= -1.9D-01, -2.2D-01, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.170378 7 H s 130 -1.899964 8 H s
49 -1.671882 3 N s 56 1.657088 3 N pz
53 -1.569690 3 N s 10 -1.501652 1 C s
55 1.489420 3 N py 131 1.288547 8 H s
101 -1.104326 5 H s 100 1.079418 5 H s
Vector 26 Occ=0.000000D+00 E= 1.582083D-01
MO Center= 3.8D-01, -3.1D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.255750 2 H s 101 -2.114517 5 H s
130 1.854735 8 H s 121 1.751398 7 H s
111 -1.675045 6 H s 14 -1.497668 1 C s
16 1.330132 1 C py 55 1.153319 3 N py
53 1.087571 3 N s 12 -0.962948 1 C py
Vector 27 Occ=0.000000D+00 E= 1.778447D-01
MO Center= 7.3D-01, 4.9D-01, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.180842 6 H s 120 -2.482888 7 H s
33 -2.274407 2 H s 55 -2.187237 3 N py
101 2.071439 5 H s 16 -1.969628 1 C py
14 -1.643728 1 C s 100 1.623160 5 H s
54 1.047772 3 N px 32 -1.034520 2 H s
Vector 28 Occ=0.000000D+00 E= 1.942458D-01
MO Center= 5.0D-01, -3.6D-02, 3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.892171 2 H s 56 -2.546561 3 N pz
10 -2.227256 1 C s 100 2.212627 5 H s
120 -1.712507 7 H s 14 -1.567960 1 C s
110 -1.567990 6 H s 16 1.231379 1 C py
121 -1.222902 7 H s 15 1.195644 1 C px
Vector 29 Occ=0.000000D+00 E= 2.018873D-01
MO Center= 4.7D-01, 3.9D-01, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.221548 6 H s 14 -2.659268 1 C s
101 -2.620342 5 H s 33 2.411375 2 H s
121 -2.403817 7 H s 100 2.124942 5 H s
55 -1.634446 3 N py 32 -1.532521 2 H s
53 1.513462 3 N s 17 1.047223 1 C pz
Vector 30 Occ=0.000000D+00 E= 2.129327D-01
MO Center= -4.1D-01, 1.6D-02, -9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.588059 1 C s 54 1.913859 3 N px
83 1.911280 4 O px 16 1.602722 1 C py
10 -1.581589 1 C s 33 1.552506 2 H s
121 -1.493207 7 H s 101 -1.474708 5 H s
53 -1.285882 3 N s 78 1.186805 4 O s
Vector 31 Occ=0.000000D+00 E= 2.184461D-01
MO Center= -2.6D-01, -5.1D-01, -5.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.979688 1 C s 130 -4.237615 8 H s
33 -3.740989 2 H s 17 -3.304282 1 C pz
32 -3.172545 2 H s 16 -2.617110 1 C py
101 2.582405 5 H s 49 2.362202 3 N s
15 2.009483 1 C px 110 -1.944296 6 H s
Vector 32 Occ=0.000000D+00 E= 2.430131D-01
MO Center= -5.9D-01, -3.2D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.258129 1 C s 82 -4.668971 4 O s
10 4.036259 1 C s 83 -2.463975 4 O px
110 -2.330805 6 H s 130 2.144325 8 H s
17 -1.872090 1 C pz 131 -1.867490 8 H s
120 -1.340993 7 H s 55 1.233618 3 N py
Vector 33 Occ=0.000000D+00 E= 2.529608D-01
MO Center= 5.2D-01, 4.7D-02, 1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -19.033074 3 N s 14 18.230454 1 C s
10 7.166403 1 C s 120 4.059965 7 H s
110 3.358496 6 H s 33 -3.210690 2 H s
82 -3.128468 4 O s 54 2.909770 3 N px
15 2.688916 1 C px 55 2.652930 3 N py
Vector 34 Occ=0.000000D+00 E= 2.617848D-01
MO Center= -6.7D-01, -4.8D-01, 5.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.234789 3 N s 14 6.000609 1 C s
16 5.109275 1 C py 82 4.719266 4 O s
130 -3.389960 8 H s 101 -2.984659 5 H s
84 -2.872545 4 O py 33 2.609851 2 H s
56 -2.297178 3 N pz 83 1.738773 4 O px
Vector 35 Occ=0.000000D+00 E= 2.661381D-01
MO Center= -8.7D-01, -1.1D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.486459 3 N s 85 3.555845 4 O pz
130 3.068756 8 H s 110 -2.774726 6 H s
82 -2.406234 4 O s 15 2.295498 1 C px
100 -2.243882 5 H s 54 -2.206301 3 N px
120 -1.844708 7 H s 131 1.659105 8 H s
Vector 36 Occ=0.000000D+00 E= 2.975288D-01
MO Center= 1.0D-01, -6.6D-02, 4.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.199381 1 C s 53 -8.092835 3 N s
10 3.614970 1 C s 101 -2.807959 5 H s
33 -2.377553 2 H s 100 -2.246585 5 H s
32 -2.172840 2 H s 110 1.725187 6 H s
49 -1.648395 3 N s 54 1.365381 3 N px
Vector 37 Occ=0.000000D+00 E= 3.358280D-01
MO Center= -7.2D-01, 2.7D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.824568 4 O s 14 -10.312743 1 C s
53 -4.623083 3 N s 10 -3.469013 1 C s
101 2.701340 5 H s 83 2.571319 4 O px
120 2.528209 7 H s 130 -2.510979 8 H s
78 -2.289773 4 O s 15 2.200299 1 C px
Vector 38 Occ=0.000000D+00 E= 4.340211D-01
MO Center= 1.4D-01, -1.3D-01, 9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.881620 1 C s 16 3.557957 1 C py
14 3.020431 1 C s 101 -2.967174 5 H s
100 -2.888408 5 H s 33 1.995895 2 H s
32 1.918229 2 H s 53 -1.831765 3 N s
17 1.597716 1 C pz 6 -1.375795 1 C s
Vector 39 Occ=0.000000D+00 E= 4.685208D-01
MO Center= 3.8D-01, 4.3D-02, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.908528 1 C s 10 12.568789 1 C s
49 -4.959883 3 N s 82 -3.890784 4 O s
53 -3.500572 3 N s 6 -3.330229 1 C s
13 -3.302501 1 C pz 32 -2.963999 2 H s
56 -2.841302 3 N pz 33 -2.431360 2 H s
Vector 40 Occ=0.000000D+00 E= 5.009671D-01
MO Center= 6.6D-01, 1.2D-01, -2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.204781 6 H s 120 -2.929154 7 H s
10 2.725457 1 C s 130 2.474309 8 H s
14 -2.302688 1 C s 55 -2.125374 3 N py
12 -1.835759 1 C py 33 1.786678 2 H s
82 -1.569722 4 O s 109 -1.481623 6 H s
Vector 41 Occ=0.000000D+00 E= 5.177403D-01
MO Center= -4.5D-01, -2.8D-01, -1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.531547 8 H s 10 3.427103 1 C s
100 -3.015736 5 H s 12 2.840300 1 C py
82 -1.759461 4 O s 53 -1.647949 3 N s
129 -1.628899 8 H s 85 1.462558 4 O pz
32 1.396649 2 H s 6 -1.088653 1 C s
Vector 42 Occ=0.000000D+00 E= 5.427635D-01
MO Center= 4.4D-01, -4.0D-01, 4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.400235 1 C s 14 7.916498 1 C s
53 -4.842942 3 N s 32 -4.265990 2 H s
82 -4.153652 4 O s 6 -3.839811 1 C s
100 -3.076041 5 H s 120 2.622107 7 H s
24 -2.024996 1 C dxx 29 -1.977858 1 C dzz
Vector 43 Occ=0.000000D+00 E= 5.491878D-01
MO Center= 5.4D-01, -2.4D-01, 6.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.868471 1 C s 53 -4.983497 3 N s
11 4.213448 1 C px 49 -3.326554 3 N s
78 2.497396 4 O s 6 -2.322205 1 C s
82 2.181915 4 O s 130 -1.884906 8 H s
17 -1.862125 1 C pz 24 -1.554312 1 C dxx
Vector 44 Occ=0.000000D+00 E= 5.655100D-01
MO Center= 1.3D-01, -5.0D-02, 3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.588260 1 C s 49 -2.309715 3 N s
12 2.160391 1 C py 110 2.166051 6 H s
100 -2.087927 5 H s 32 2.013868 2 H s
33 -1.972333 2 H s 101 1.805887 5 H s
11 -1.637033 1 C px 130 -1.466344 8 H s
Vector 45 Occ=0.000000D+00 E= 5.953368D-01
MO Center= 3.9D-01, 4.4D-01, -4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.981829 1 C s 49 5.301592 3 N s
10 4.953596 1 C s 120 -4.851661 7 H s
53 4.698273 3 N s 110 -4.615996 6 H s
82 -3.029645 4 O s 56 -2.287931 3 N pz
100 -2.129970 5 H s 13 1.922234 1 C pz
Vector 46 Occ=0.000000D+00 E= 6.074710D-01
MO Center= 1.2D-01, 6.5D-02, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.959772 1 C s 82 -4.591785 4 O s
11 -3.048943 1 C px 53 3.010346 3 N s
6 -2.136535 1 C s 83 -1.952522 4 O px
110 -1.829054 6 H s 14 -1.672648 1 C s
78 -1.562632 4 O s 27 -1.336962 1 C dyy
Vector 47 Occ=0.000000D+00 E= 6.379917D-01
MO Center= 4.7D-01, 3.1D-01, 3.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.043746 1 C s 14 1.995934 1 C s
53 -1.879405 3 N s 111 -1.682065 6 H s
51 -1.581653 3 N py 110 1.388615 6 H s
130 -1.349192 8 H s 120 -1.012391 7 H s
121 1.007567 7 H s 82 0.971094 4 O s
Vector 48 Occ=0.000000D+00 E= 6.512731D-01
MO Center= 3.5D-01, -9.7D-03, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.272969 1 C s 53 -7.303450 3 N s
49 2.631821 3 N s 10 2.441226 1 C s
12 2.415117 1 C py 54 1.916839 3 N px
130 -1.746498 8 H s 31 1.602345 2 H s
109 -1.602102 6 H s 51 1.483085 3 N py
Vector 49 Occ=0.000000D+00 E= 6.679435D-01
MO Center= 2.6D-01, 2.8D-01, -5.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.078320 1 C s 82 -6.915676 4 O s
14 4.361837 1 C s 49 3.946625 3 N s
6 -3.046096 1 C s 11 -2.449993 1 C px
83 -2.411876 4 O px 29 -2.010766 1 C dzz
27 -1.546034 1 C dyy 78 -1.452598 4 O s
Vector 50 Occ=0.000000D+00 E= 6.959617D-01
MO Center= 3.1D-01, 1.5D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.750660 1 C s 53 -3.380258 3 N s
6 -3.002647 1 C s 27 -1.906175 1 C dyy
52 1.669219 3 N pz 29 -1.585989 1 C dzz
49 -1.457671 3 N s 24 -1.443868 1 C dxx
54 1.343116 3 N px 120 1.340033 7 H s
Vector 51 Occ=0.000000D+00 E= 7.373531D-01
MO Center= -1.6D-01, -3.4D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.103814 1 C s 53 -6.351790 3 N s
14 6.012751 1 C s 6 -2.632949 1 C s
82 -2.125437 4 O s 49 1.755950 3 N s
29 -1.668127 1 C dzz 51 -1.571970 3 N py
55 1.513981 3 N py 24 -1.367079 1 C dxx
Vector 52 Occ=0.000000D+00 E= 7.574734D-01
MO Center= 1.4D+00, 9.4D-01, -3.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.367443 3 N s 10 -4.687606 1 C s
14 -4.710036 1 C s 49 -3.560757 3 N s
45 1.772405 3 N s 51 -1.707829 3 N py
50 -1.595627 3 N px 52 1.571630 3 N pz
11 -1.330261 1 C px 32 1.242083 2 H s
Vector 53 Occ=0.000000D+00 E= 8.022636D-01
MO Center= 3.3D-01, 7.9D-02, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -9.130815 3 N s 49 8.467653 3 N s
14 7.423947 1 C s 10 -3.469196 1 C s
45 -2.880326 3 N s 52 2.810767 3 N pz
78 2.409777 4 O s 120 1.819120 7 H s
15 1.653553 1 C px 68 -1.571119 3 N dzz
Vector 54 Occ=0.000000D+00 E= 8.448321D-01
MO Center= 3.1D-01, -1.7D-01, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.142819 1 C s 53 5.114863 3 N s
49 -4.031331 3 N s 14 -3.132940 1 C s
51 2.682345 3 N py 82 -2.024336 4 O s
109 -1.725586 6 H s 110 -1.686686 6 H s
45 1.479384 3 N s 52 -1.396977 3 N pz
Vector 55 Occ=0.000000D+00 E= 8.489814D-01
MO Center= 3.4D-01, 1.7D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.679867 1 C s 53 4.030663 3 N s
49 -3.744612 3 N s 14 -1.958629 1 C s
52 -1.907835 3 N pz 82 -1.822959 4 O s
45 1.247038 3 N s 120 -1.185980 7 H s
119 -1.039343 7 H s 50 1.028612 3 N px
Vector 56 Occ=0.000000D+00 E= 9.395475D-01
MO Center= 8.6D-02, 5.3D-02, -7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.224616 3 N s 78 5.347176 4 O s
10 -2.988060 1 C s 82 -2.961946 4 O s
50 -2.503905 3 N px 53 2.035012 3 N s
129 -1.901082 8 H s 12 -1.678545 1 C py
45 -1.492465 3 N s 13 1.422104 1 C pz
Vector 57 Occ=0.000000D+00 E= 9.653911D-01
MO Center= -5.3D-02, 3.2D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.237836 1 C s 49 -4.915775 3 N s
14 2.815982 1 C s 82 -2.481264 4 O s
50 2.378285 3 N px 81 -1.909670 4 O pz
13 -1.803231 1 C pz 129 -1.763134 8 H s
109 1.569268 6 H s 80 -1.545692 4 O py
Vector 58 Occ=0.000000D+00 E= 1.015010D+00
MO Center= 3.9D-01, 3.3D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.344866 1 C s 14 4.802028 1 C s
49 -4.571173 3 N s 82 -4.397893 4 O s
78 2.772918 4 O s 119 2.367331 7 H s
13 -2.295428 1 C pz 6 -2.117654 1 C s
51 2.043271 3 N py 52 1.836314 3 N pz
Vector 59 Occ=0.000000D+00 E= 1.026503D+00
MO Center= 1.8D-01, 1.4D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.839963 1 C s 78 2.784441 4 O s
10 2.419784 1 C s 12 2.150555 1 C py
82 -2.126981 4 O s 49 -1.915722 3 N s
51 -1.919621 3 N py 6 -1.743656 1 C s
109 1.663430 6 H s 79 1.331919 4 O px
Vector 60 Occ=0.000000D+00 E= 1.038754D+00
MO Center= -9.1D-01, -2.2D-01, 3.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.788209 4 O s 14 -5.102846 1 C s
49 -3.203991 3 N s 11 2.532302 1 C px
78 -2.494849 4 O s 79 1.665845 4 O px
53 -1.518652 3 N s 28 -1.407863 1 C dyz
74 1.375598 4 O s 51 1.168309 3 N py
Vector 61 Occ=0.000000D+00 E= 1.092365D+00
MO Center= -7.6D-01, -5.2D-01, 3.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.098970 4 O s 82 -2.583107 4 O s
81 1.828447 4 O pz 14 1.741799 1 C s
74 -1.537322 4 O s 11 1.214233 1 C px
10 -1.104943 1 C s 79 1.031608 4 O px
15 -0.973370 1 C px 45 0.829542 3 N s
Vector 62 Occ=0.000000D+00 E= 1.142889D+00
MO Center= 2.7D-03, -9.3D-02, 3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.517009 1 C s 11 -3.370560 1 C px
14 3.054845 1 C s 82 -2.270134 4 O s
49 -1.347116 3 N s 53 -1.346395 3 N s
52 1.308243 3 N pz 16 1.246029 1 C py
50 1.245400 3 N px 100 -1.241085 5 H s
Vector 63 Occ=0.000000D+00 E= 1.152134D+00
MO Center= -5.1D-01, 6.1D-03, 4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.911583 4 O s 11 3.367590 1 C px
10 -2.657326 1 C s 14 2.296178 1 C s
80 1.855236 4 O py 53 -1.804824 3 N s
79 1.786953 4 O px 74 -1.496943 4 O s
26 -1.112875 1 C dxz 27 1.075771 1 C dyy
Vector 64 Occ=0.000000D+00 E= 1.159358D+00
MO Center= -1.3D-01, -5.9D-02, 3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.502448 1 C s 14 2.613048 1 C s
49 -2.484940 3 N s 31 2.439973 2 H s
12 1.994735 1 C py 33 -1.996807 2 H s
25 1.948537 1 C dxy 16 -1.935807 1 C py
6 -1.765491 1 C s 27 -1.768218 1 C dyy
Vector 65 Occ=0.000000D+00 E= 1.195861D+00
MO Center= -9.3D-02, -2.0D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.623968 1 C s 78 -4.758283 4 O s
14 3.263102 1 C s 12 -2.948903 1 C py
99 2.745096 5 H s 13 -2.659693 1 C pz
129 2.558147 8 H s 82 -2.094426 4 O s
6 -2.005411 1 C s 27 -1.802906 1 C dyy
Vector 66 Occ=0.000000D+00 E= 1.220952D+00
MO Center= 3.5D-01, -2.9D-02, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.999948 1 C s 53 -2.601548 3 N s
10 2.051103 1 C s 25 1.881739 1 C dxy
52 -1.888451 3 N pz 12 1.814390 1 C py
100 -1.632322 5 H s 49 1.586459 3 N s
31 1.075960 2 H s 29 -1.070041 1 C dzz
Vector 67 Occ=0.000000D+00 E= 1.246757D+00
MO Center= 2.9D-01, -9.5D-02, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.757846 3 N s 78 -3.072153 4 O s
49 3.023095 3 N s 11 -2.476042 1 C px
26 2.292258 1 C dxz 110 -2.217196 6 H s
14 -1.813988 1 C s 13 1.730882 1 C pz
119 -1.388978 7 H s 12 -1.134575 1 C py
Vector 68 Occ=0.000000D+00 E= 1.289945D+00
MO Center= 4.9D-01, -1.1D-01, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.847608 3 N s 53 3.509544 3 N s
13 3.019316 1 C pz 120 -2.639366 7 H s
82 -2.309418 4 O s 78 2.035611 4 O s
109 -2.007714 6 H s 14 -1.934661 1 C s
52 -1.849879 3 N pz 81 -1.585132 4 O pz
Vector 69 Occ=0.000000D+00 E= 1.321807D+00
MO Center= -2.2D-01, -3.7D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.745345 4 O s 11 2.655367 1 C px
78 2.120674 4 O s 130 -2.116163 8 H s
53 -1.759150 3 N s 28 -1.508113 1 C dyz
13 1.425597 1 C pz 83 1.070126 4 O px
39 -0.952407 2 H pz 24 -0.893035 1 C dxx
Vector 70 Occ=0.000000D+00 E= 1.356831D+00
MO Center= 4.3D-01, 5.5D-01, -9.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.156078 6 H s 49 -1.907588 3 N s
82 1.811029 4 O s 53 -1.672838 3 N s
100 1.478355 5 H s 130 -1.458629 8 H s
13 -1.361964 1 C pz 32 -1.323431 2 H s
116 -1.295215 6 H py 78 -1.200823 4 O s
Vector 71 Occ=0.000000D+00 E= 1.408782D+00
MO Center= -6.0D-01, -6.1D-01, -3.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.689606 8 H s 78 -2.025328 4 O s
14 -1.999620 1 C s 10 -1.777424 1 C s
137 1.598373 8 H pz 32 1.306745 2 H s
26 -1.194535 1 C dxz 28 -1.196308 1 C dyz
12 1.159433 1 C py 85 0.940707 4 O pz
Vector 72 Occ=0.000000D+00 E= 1.420012D+00
MO Center= 2.0D-01, -1.0D-01, 5.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.435402 5 H s 12 -3.009326 1 C py
10 2.519725 1 C s 31 -2.486736 2 H s
100 2.127774 5 H s 29 -2.114693 1 C dzz
32 -2.058288 2 H s 107 -1.896178 5 H pz
28 -1.670926 1 C dyz 8 -1.575981 1 C py
Vector 73 Occ=0.000000D+00 E= 1.454769D+00
MO Center= 2.4D-01, -2.2D-01, 6.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.789660 1 C s 10 -5.816338 1 C s
31 -4.088685 2 H s 27 3.852072 1 C dyy
29 3.414772 1 C dzz 99 -3.332894 5 H s
13 2.643068 1 C pz 24 2.519518 1 C dxx
38 -2.379005 2 H py 25 -1.935641 1 C dxy
Vector 74 Occ=0.000000D+00 E= 1.527664D+00
MO Center= 5.6D-01, 2.4D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.429960 1 C s 49 6.311850 3 N s
6 -4.798191 1 C s 14 4.025395 1 C s
29 -3.760416 1 C dzz 24 -3.468036 1 C dxx
120 -3.077753 7 H s 82 -2.988840 4 O s
110 -2.710241 6 H s 27 -2.606342 1 C dyy
Vector 75 Occ=0.000000D+00 E= 1.533510D+00
MO Center= 2.1D-01, 2.7D-02, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.667240 1 C s 6 -5.994478 1 C s
53 -5.830410 3 N s 14 5.440501 1 C s
24 -5.404541 1 C dxx 27 -5.276962 1 C dyy
29 -4.602966 1 C dzz 82 -3.629630 4 O s
100 -2.139789 5 H s 32 -2.064654 2 H s
Vector 76 Occ=0.000000D+00 E= 1.639711D+00
MO Center= 5.5D-01, 4.4D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.380718 3 N s 109 -2.607254 6 H s
119 -2.554880 7 H s 65 -2.013994 3 N dxz
6 -1.885849 1 C s 14 1.763506 1 C s
82 -1.568803 4 O s 27 -1.409805 1 C dyy
127 -1.300646 7 H pz 31 1.218150 2 H s
Vector 77 Occ=0.000000D+00 E= 1.660168D+00
MO Center= 6.0D-01, 4.2D-01, -2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.663414 1 C s 6 -2.546689 1 C s
29 -2.383044 1 C dzz 14 2.206005 1 C s
13 -1.848050 1 C pz 67 1.805326 3 N dyz
49 -1.700880 3 N s 27 -1.657187 1 C dyy
82 -1.585951 4 O s 78 -1.570139 4 O s
Vector 78 Occ=0.000000D+00 E= 1.665810D+00
MO Center= 5.5D-01, 2.2D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.260331 3 N s 28 2.196103 1 C dyz
51 2.185824 3 N py 99 -2.054845 5 H s
26 -1.750404 1 C dxz 64 -1.700761 3 N dxy
78 1.575899 4 O s 119 1.535707 7 H s
31 1.483226 2 H s 14 -1.353006 1 C s
Vector 79 Occ=0.000000D+00 E= 1.788140D+00
MO Center= 7.0D-01, 4.6D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.929370 7 H s 52 4.307133 3 N pz
10 -2.929298 1 C s 67 -2.625353 3 N dyz
49 2.398853 3 N s 50 -2.259970 3 N px
68 -1.793289 3 N dzz 127 1.790313 7 H pz
45 -1.669617 3 N s 53 -1.299844 3 N s
Vector 80 Occ=0.000000D+00 E= 1.820358D+00
MO Center= 5.6D-01, 3.0D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.136547 6 H s 51 -4.329182 3 N py
10 -3.577541 1 C s 64 2.559792 3 N dxy
116 -2.091566 6 H py 65 -1.651758 3 N dxz
52 1.640767 3 N pz 49 1.464314 3 N s
66 -1.460161 3 N dyy 12 -1.309628 1 C py
Vector 81 Occ=0.000000D+00 E= 1.897768D+00
MO Center= -5.9D-01, -1.9D-01, -1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.843942 3 N s 14 1.812012 1 C s
119 -1.753823 7 H s 109 1.500688 6 H s
31 1.264146 2 H s 51 -1.183652 3 N py
27 -1.157095 1 C dyy 78 1.098577 4 O s
49 1.051430 3 N s 67 0.990438 3 N dyz
Vector 82 Occ=0.000000D+00 E= 2.058036D+00
MO Center= -4.9D-01, -2.6D-01, -2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.449108 4 O s 49 -2.632716 3 N s
109 2.412083 6 H s 10 2.025222 1 C s
129 -1.899459 8 H s 26 -1.715254 1 C dxz
79 1.626567 4 O px 6 -1.463773 1 C s
81 -1.428362 4 O pz 29 -1.366499 1 C dzz
Vector 83 Occ=0.000000D+00 E= 2.121006D+00
MO Center= -1.8D-01, -8.2D-02, 3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.823115 3 N s 14 2.190893 1 C s
25 -2.175337 1 C dxy 119 -1.707411 7 H s
63 -1.466745 3 N dxx 93 -1.374338 4 O dxy
129 1.222488 8 H s 66 -1.152432 3 N dyy
81 1.129490 4 O pz 94 1.045203 4 O dxz
Vector 84 Occ=0.000000D+00 E= 2.172136D+00
MO Center= 2.7D-01, 1.3D-01, 2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -5.254068 3 N s 49 4.916811 3 N s
119 3.348449 7 H s 68 -3.321989 3 N dzz
10 -3.248149 1 C s 14 3.008643 1 C s
78 2.887911 4 O s 66 -2.864659 3 N dyy
45 -2.792349 3 N s 63 -2.457792 3 N dxx
Vector 85 Occ=0.000000D+00 E= 2.229417D+00
MO Center= -2.9D-02, 7.0D-03, -5.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.748684 4 O s 66 2.511574 3 N dyy
109 -2.481262 6 H s 68 2.410137 3 N dzz
24 -2.089051 1 C dxx 10 -2.074370 1 C s
79 1.858025 4 O px 119 -1.773967 7 H s
6 -1.749812 1 C s 14 -1.737175 1 C s
Vector 86 Occ=0.000000D+00 E= 2.316020D+00
MO Center= -9.0D-01, -4.6D-01, -8.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.478613 8 H s 78 7.221617 4 O s
81 -3.088154 4 O pz 137 -2.599638 8 H pz
80 -2.276020 4 O py 10 2.220659 1 C s
96 2.213159 4 O dyz 136 -1.669589 8 H py
6 -1.627310 1 C s 24 -1.607376 1 C dxx
Vector 87 Occ=0.000000D+00 E= 2.562146D+00
MO Center= -1.2D-01, -8.6D-02, -8.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.328583 5 H s 31 -2.005118 2 H s
78 1.736032 4 O s 109 -1.635277 6 H s
12 -1.531849 1 C py 10 1.370780 1 C s
14 1.250383 1 C s 81 -1.191097 4 O pz
119 1.096062 7 H s 13 -1.048820 1 C pz
Vector 88 Occ=0.000000D+00 E= 2.695238D+00
MO Center= -2.0D-01, -2.2D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.355035 1 C s 49 3.248386 3 N s
119 -2.008249 7 H s 82 -1.701669 4 O s
129 1.702648 8 H s 78 1.640173 4 O s
53 -1.585892 3 N s 92 -1.289691 4 O dxx
130 -1.003021 8 H s 99 -0.987275 5 H s
Vector 89 Occ=0.000000D+00 E= 2.818919D+00
MO Center= 2.5D-01, -6.4D-03, 6.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.846176 1 C s 99 3.702889 5 H s
10 -3.367383 1 C s 31 3.288672 2 H s
109 2.185742 6 H s 78 1.825786 4 O s
6 -1.562298 1 C s 119 1.535517 7 H s
52 1.435669 3 N pz 98 -1.134240 5 H s
Vector 90 Occ=0.000000D+00 E= 2.850761D+00
MO Center= 5.4D-01, 4.0D-01, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.584420 3 N s 53 -4.036943 3 N s
119 -3.412054 7 H s 109 -3.223660 6 H s
99 2.640047 5 H s 14 2.180387 1 C s
10 -2.072543 1 C s 31 1.952544 2 H s
6 -1.737229 1 C s 110 1.308840 6 H s
Vector 91 Occ=0.000000D+00 E= 2.924038D+00
MO Center= 4.3D-01, -1.7D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.719431 2 H s 99 -2.666341 5 H s
14 2.306470 1 C s 12 1.835137 1 C py
49 1.766019 3 N s 109 -1.744041 6 H s
119 1.465380 7 H s 11 -1.231993 1 C px
78 1.223192 4 O s 129 1.180991 8 H s
Vector 92 Occ=0.000000D+00 E= 3.141994D+00
MO Center= -5.6D-01, -2.1D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.401860 4 O s 82 -3.872768 4 O s
14 3.589183 1 C s 99 2.033874 5 H s
97 -2.004954 4 O dzz 95 -1.879857 4 O dyy
92 -1.617899 4 O dxx 130 1.267175 8 H s
101 -1.081989 5 H s 74 -0.973265 4 O s
Vector 93 Occ=0.000000D+00 E= 3.231290D+00
MO Center= 3.3D-01, -2.3D-01, 4.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.673737 4 O s 10 1.638210 1 C s
14 1.532697 1 C s 53 -1.317095 3 N s
31 1.237657 2 H s 25 1.130570 1 C dxy
19 -0.981893 1 C dxy 12 0.833466 1 C py
119 -0.832375 7 H s 27 -0.813949 1 C dyy
Vector 94 Occ=0.000000D+00 E= 3.306555D+00
MO Center= -1.5D-01, -7.6D-02, 4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.640841 4 O s 82 -2.124422 4 O s
129 -1.612151 8 H s 97 -1.149879 4 O dzz
109 1.123753 6 H s 22 -1.103686 1 C dyz
95 -1.078537 4 O dyy 28 1.064836 1 C dyz
92 -1.042312 4 O dxx 53 0.840332 3 N s
Vector 95 Occ=0.000000D+00 E= 3.388025D+00
MO Center= 1.6D-01, -1.5D-01, 4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.563944 4 O s 49 3.412121 3 N s
26 2.100296 1 C dxz 11 -2.079250 1 C px
10 -1.656536 1 C s 7 -1.522610 1 C px
12 -1.289627 1 C py 79 -1.269609 4 O px
25 -1.262551 1 C dxy 52 1.196722 3 N pz
Vector 96 Occ=0.000000D+00 E= 3.424800D+00
MO Center= 1.2D-01, -1.1D-01, 4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.311677 4 O s 49 -2.349275 3 N s
25 -1.551862 1 C dxy 11 1.482190 1 C px
26 -1.428156 1 C dxz 7 1.189829 1 C px
79 1.170179 4 O px 119 1.127715 7 H s
31 -0.968307 2 H s 28 -0.933115 1 C dyz
Vector 97 Occ=0.000000D+00 E= 3.472997D+00
MO Center= 1.8D-01, -1.2D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.377645 3 N s 78 -2.228152 4 O s
24 1.343603 1 C dxx 109 -1.313274 6 H s
11 -0.943086 1 C px 50 -0.945650 3 N px
28 0.892303 1 C dyz 14 -0.856904 1 C s
29 -0.851254 1 C dzz 7 -0.817196 1 C px
Vector 98 Occ=0.000000D+00 E= 3.522187D+00
MO Center= 2.5D-01, -6.2D-02, 3.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.397366 3 N s 10 -3.749947 1 C s
31 -3.154561 2 H s 99 -2.891257 5 H s
9 2.771508 1 C pz 13 2.748123 1 C pz
78 2.338724 4 O s 6 2.245617 1 C s
27 2.221497 1 C dyy 50 -2.006183 3 N px
Vector 99 Occ=0.000000D+00 E= 3.560441D+00
MO Center= 1.2D-01, -1.8D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.777146 2 H s 99 -2.391223 5 H s
8 2.353269 1 C py 28 1.839103 1 C dyz
7 -1.728095 1 C px 12 1.433680 1 C py
38 1.235189 2 H py 107 1.024558 5 H pz
27 -0.970727 1 C dyy 4 -0.918469 1 C py
Vector 100 Occ=0.000000D+00 E= 3.644820D+00
MO Center= -1.2D-01, -1.5D-01, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.827482 3 N s 79 -1.436976 4 O px
99 1.372642 5 H s 129 1.279451 8 H s
9 -1.211543 1 C pz 109 -1.150070 6 H s
78 -1.136672 4 O s 8 -1.128740 1 C py
10 -1.075058 1 C s 28 -1.030153 1 C dyz
Vector 101 Occ=0.000000D+00 E= 3.775879D+00
MO Center= 7.2D-01, 4.9D-01, -5.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.989424 1 C dxy 110 0.956034 6 H s
120 -0.798332 7 H s 31 0.758469 2 H s
127 -0.694782 7 H pz 99 -0.673569 5 H s
124 0.674384 7 H pz 28 0.646661 1 C dyz
12 0.620594 1 C py 67 -0.614238 3 N dyz
Vector 102 Occ=0.000000D+00 E= 3.794468D+00
MO Center= -3.0D-01, -3.4D-02, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.390669 1 C s 26 0.897495 1 C dxz
14 0.792202 1 C s 133 -0.783999 8 H py
120 -0.632395 7 H s 114 -0.541254 6 H pz
51 -0.534653 3 N py 6 -0.510844 1 C s
11 -0.507137 1 C px 12 -0.500256 1 C py
Vector 103 Occ=0.000000D+00 E= 3.846330D+00
MO Center= 9.5D-01, 2.6D-01, -7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.432516 3 N s 109 -1.921636 6 H s
78 -1.589445 4 O s 10 1.260471 1 C s
11 -1.260263 1 C px 50 -1.024946 3 N px
53 0.966050 3 N s 31 0.878421 2 H s
122 -0.833904 7 H px 99 -0.812768 5 H s
Vector 104 Occ=0.000000D+00 E= 3.878589D+00
MO Center= 7.2D-02, 3.1D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.476875 3 N s 119 -1.956647 7 H s
53 1.944821 3 N s 78 -1.070564 4 O s
10 0.961436 1 C s 11 -0.949710 1 C px
12 -0.954109 1 C py 109 -0.886557 6 H s
51 -0.863584 3 N py 116 0.849988 6 H py
Vector 105 Occ=0.000000D+00 E= 3.919984D+00
MO Center= 1.2D-01, -9.5D-02, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.672426 1 C s 14 1.137527 1 C s
24 -0.999990 1 C dxx 25 0.938446 1 C dxy
6 -0.733481 1 C s 110 -0.729816 6 H s
105 -0.714669 5 H px 26 0.700243 1 C dxz
102 0.619618 5 H px 132 0.574250 8 H px
Vector 106 Occ=0.000000D+00 E= 3.948936D+00
MO Center= 8.5D-01, 4.7D-01, -5.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.362962 3 N s 120 -1.333361 7 H s
53 1.122951 3 N s 110 -0.906259 6 H s
26 -0.815217 1 C dxz 127 -0.725468 7 H pz
11 0.681107 1 C px 124 0.630749 7 H pz
48 -0.590196 3 N pz 29 -0.578041 1 C dzz
Vector 107 Occ=0.000000D+00 E= 3.968869D+00
MO Center= 3.8D-01, 2.1D-01, 4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.562910 1 C py 32 0.924984 2 H s
11 -0.843508 1 C px 106 -0.687485 5 H py
51 -0.676635 3 N py 13 0.664187 1 C pz
100 -0.641382 5 H s 110 -0.643087 6 H s
103 0.601919 5 H py 39 -0.586602 2 H pz
Vector 108 Occ=0.000000D+00 E= 4.019726D+00
MO Center= 6.5D-01, -6.1D-02, -3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.471786 5 H s 10 1.168485 1 C s
6 -1.147255 1 C s 8 -1.031748 1 C py
28 -0.971567 1 C dyz 78 -0.859440 4 O s
52 0.803516 3 N pz 123 -0.778739 7 H py
12 -0.752757 1 C py 24 -0.644715 1 C dxx
Vector 109 Occ=0.000000D+00 E= 4.025067D+00
MO Center= 2.6D-01, 6.2D-01, -2.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.746263 2 H s 11 -1.261758 1 C px
99 -1.243394 5 H s 12 1.043419 1 C py
7 -1.017596 1 C px 28 0.860526 1 C dyz
8 0.846649 1 C py 51 -0.814801 3 N py
67 -0.814964 3 N dyz 6 -0.732245 1 C s
Vector 110 Occ=0.000000D+00 E= 4.089489D+00
MO Center= 5.9D-02, -3.5D-01, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.800500 3 N s 129 -0.689860 8 H s
119 0.685085 7 H s 132 -0.641610 8 H px
14 -0.578900 1 C s 26 -0.541775 1 C dxz
82 -0.540768 4 O s 81 -0.530781 4 O pz
24 0.512413 1 C dxx 130 0.508092 8 H s
Vector 111 Occ=0.000000D+00 E= 4.111309D+00
MO Center= 2.0D-01, -4.1D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.395958 1 C px 10 -1.039254 1 C s
14 -1.022095 1 C s 109 -0.996707 6 H s
12 0.863058 1 C py 119 -0.853153 7 H s
52 -0.844342 3 N pz 34 0.785473 2 H px
6 0.767702 1 C s 105 -0.727321 5 H px
Vector 112 Occ=0.000000D+00 E= 4.179223D+00
MO Center= 1.2D-01, -3.8D-01, 2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.648570 1 C s 13 -1.664990 1 C pz
6 -1.528264 1 C s 29 -0.970839 1 C dzz
78 -0.918299 4 O s 39 0.884924 2 H pz
99 0.777243 5 H s 24 -0.743195 1 C dxx
36 -0.733153 2 H pz 119 -0.727250 7 H s
Vector 113 Occ=0.000000D+00 E= 4.245823D+00
MO Center= -7.0D-01, -4.7D-01, -5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.969923 4 O s 130 -1.470520 8 H s
10 -1.101184 1 C s 49 1.005987 3 N s
14 0.895258 1 C s 96 -0.865322 4 O dyz
134 0.856732 8 H pz 97 -0.842181 4 O dzz
11 0.715129 1 C px 129 0.662066 8 H s
Vector 114 Occ=0.000000D+00 E= 4.373041D+00
MO Center= 4.4D-01, 2.3D-01, 5.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.149728 1 C s 49 -1.547482 3 N s
53 -1.330715 3 N s 46 -1.084032 3 N px
14 1.052285 1 C s 45 0.988293 3 N s
66 0.827407 3 N dyy 68 0.800963 3 N dzz
100 -0.788647 5 H s 109 -0.759008 6 H s
Vector 115 Occ=0.000000D+00 E= 4.536640D+00
MO Center= 5.2D-01, 1.7D-01, 1.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.484713 7 H s 10 1.411645 1 C s
109 -1.340847 6 H s 45 1.212983 3 N s
48 -1.155434 3 N pz 66 1.004911 3 N dyy
14 -0.989233 1 C s 68 0.950484 3 N dzz
13 -0.769153 1 C pz 46 -0.736693 3 N px
Vector 116 Occ=0.000000D+00 E= 4.929645D+00
MO Center= 7.7D-01, 3.8D-01, -4.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.197969 7 H s 109 2.087474 6 H s
47 -1.749846 3 N py 67 1.658799 3 N dyz
51 -1.092587 3 N py 68 1.013899 3 N dzz
65 -0.959756 3 N dxz 48 -0.880986 3 N pz
66 -0.872962 3 N dyy 43 0.849941 3 N py
Vector 117 Occ=0.000000D+00 E= 5.055698D+00
MO Center= -6.5D-01, -2.1D-01, -8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.170894 4 O py 72 -0.942066 4 O py
80 -0.803167 4 O py 49 0.717054 3 N s
67 -0.717176 3 N dyz 77 -0.720336 4 O pz
10 0.688616 1 C s 6 -0.658355 1 C s
61 0.652242 3 N dyz 81 0.620962 4 O pz
Vector 118 Occ=0.000000D+00 E= 5.076518D+00
MO Center= 6.6D-01, 3.8D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.716418 3 N dxy 109 1.626670 6 H s
48 1.281945 3 N pz 67 -1.278495 3 N dyz
52 1.173101 3 N pz 47 -1.119532 3 N py
78 1.122708 4 O s 6 -1.105767 1 C s
119 1.061108 7 H s 51 -0.954126 3 N py
Vector 119 Occ=0.000000D+00 E= 5.145116D+00
MO Center= 9.8D-01, 6.1D-01, -3.0D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.022423 3 N s 59 1.682046 3 N dxz
52 1.615759 3 N pz 6 -1.579298 1 C s
65 -1.436276 3 N dxz 119 1.281547 7 H s
68 -1.101193 3 N dzz 27 -1.055403 1 C dyy
31 1.013092 2 H s 14 0.836217 1 C s
Vector 120 Occ=0.000000D+00 E= 5.146186D+00
MO Center= 7.7D-01, 3.5D-01, 6.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.174993 6 H s 119 -1.729936 7 H s
67 1.690488 3 N dyz 51 -1.648681 3 N py
99 1.402530 5 H s 64 1.383171 3 N dxy
47 -1.183409 3 N py 31 -1.140362 2 H s
8 -1.054051 1 C py 58 -0.930113 3 N dxy
Vector 121 Occ=0.000000D+00 E= 5.168583D+00
MO Center= 7.4D-01, 3.0D-01, 8.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.932897 1 C py 58 -0.877830 3 N dxy
65 0.857329 3 N dxz 66 0.775570 3 N dyy
57 0.688006 3 N dxx 63 -0.676522 3 N dxx
64 0.626658 3 N dxy 51 -0.555931 3 N py
59 -0.549094 3 N dxz 35 0.534569 2 H py
Vector 122 Occ=0.000000D+00 E= 5.229588D+00
MO Center= 5.1D-01, 3.6D-01, -7.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.365806 3 N s 119 -1.156168 7 H s
61 0.839631 3 N dyz 48 -0.831004 3 N pz
9 -0.794325 1 C pz 63 -0.793356 3 N dxx
64 -0.744896 3 N dxy 28 -0.718520 1 C dyz
68 0.712300 3 N dzz 7 0.695092 1 C px
Vector 123 Occ=0.000000D+00 E= 5.435450D+00
MO Center= -1.8D-01, -2.8D-02, -9.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.270284 1 C s 75 1.254754 4 O px
71 -0.918937 4 O px 58 0.796359 3 N dxy
9 0.704134 1 C pz 49 0.706584 3 N s
52 -0.667482 3 N pz 82 -0.668473 4 O s
120 -0.616672 7 H s 6 -0.534344 1 C s
Vector 124 Occ=0.000000D+00 E= 5.653945D+00
MO Center= 2.2D-01, 2.3D-01, -2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.453329 3 N s 58 1.112113 3 N dxy
75 -1.034605 4 O px 53 0.860448 3 N s
7 -0.776458 1 C px 71 0.706987 4 O px
10 -0.686260 1 C s 64 -0.674239 3 N dxy
110 -0.614686 6 H s 119 -0.612117 7 H s
Vector 125 Occ=0.000000D+00 E= 5.920231D+00
MO Center= 8.4D-01, 6.1D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.103275 3 N dyz 47 -0.681417 3 N py
62 0.634861 3 N dzz 124 -0.635657 7 H pz
59 -0.602399 3 N dxz 113 -0.586297 6 H py
60 -0.546092 3 N dyy 120 0.533059 7 H s
129 0.533985 8 H s 110 -0.492450 6 H s
Vector 126 Occ=0.000000D+00 E= 5.980690D+00
MO Center= -9.1D-01, -4.3D-01, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.611281 4 O pz 129 1.564605 8 H s
96 -1.131979 4 O dyz 76 1.013234 4 O py
73 -0.967277 4 O pz 97 -0.854942 4 O dzz
134 0.722657 8 H pz 10 -0.700372 1 C s
72 -0.608463 4 O py 7 0.551964 1 C px
Vector 127 Occ=0.000000D+00 E= 6.933687D+00
MO Center= -1.2D+00, -4.5D-01, -2.6D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.872676 4 O dyz 91 -0.872343 4 O dzz
89 0.850075 4 O dyy 97 0.558207 4 O dzz
96 -0.527350 4 O dyz 95 -0.517776 4 O dyy
14 -0.507568 1 C s 53 0.490801 3 N s
49 -0.445065 3 N s 87 -0.420721 4 O dxy
Vector 128 Occ=0.000000D+00 E= 7.049331D+00
MO Center= -1.1D+00, -4.4D-01, -2.3D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.673071 4 O dxy 93 -1.164654 4 O dxy
88 -0.988313 4 O dxz 49 0.931635 3 N s
10 0.676657 1 C s 94 0.671101 4 O dxz
14 0.627860 1 C s 119 -0.566307 7 H s
27 -0.530799 1 C dyy 25 -0.496399 1 C dxy
Vector 129 Occ=0.000000D+00 E= 7.091954D+00
MO Center= -1.1D+00, -4.5D-01, -2.9D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.882125 4 O s 49 -1.322365 3 N s
129 -1.163344 8 H s 88 1.088427 4 O dxz
10 0.870705 1 C s 79 0.858003 4 O px
86 -0.804237 4 O dxx 94 -0.760273 4 O dxz
81 -0.693668 4 O pz 87 0.675935 4 O dxy
Vector 130 Occ=0.000000D+00 E= 7.266547D+00
MO Center= -1.1D+00, -4.5D-01, -3.4D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.353211 4 O s 6 -1.344950 1 C s
88 -1.227055 4 O dxz 90 -1.203845 4 O dyz
94 1.197473 4 O dxz 79 1.185389 4 O px
53 -1.104022 3 N s 24 -0.955846 1 C dxx
96 0.862953 4 O dyz 129 -0.794947 8 H s
Vector 131 Occ=0.000000D+00 E= 7.486363D+00
MO Center= -1.2D+00, -4.5D-01, -3.1D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.980736 8 H s 81 1.449246 4 O pz
90 1.211312 4 O dyz 96 -1.128131 4 O dyz
80 0.917005 4 O py 10 -0.904156 1 C s
78 -0.849367 4 O s 137 0.831596 8 H pz
86 -0.793206 4 O dxx 92 0.791156 4 O dxx
Vector 132 Occ=0.000000D+00 E= 8.812040D+00
MO Center= 1.3D-01, -1.7D-01, 5.1D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.787348 1 C s 6 5.825156 1 C s
18 -3.203723 1 C dxx 21 -3.210539 1 C dyy
23 -3.211199 1 C dzz 24 -2.997198 1 C dxx
27 -2.992117 1 C dyy 29 -2.949329 1 C dzz
14 2.108422 1 C s 2 -1.814886 1 C s
Vector 133 Occ=0.000000D+00 E= 1.278632D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.946080 3 N s 49 5.510578 3 N s
57 -3.246648 3 N dxx 60 -3.211717 3 N dyy
62 -3.215998 3 N dzz 66 -2.572571 3 N dyy
68 -2.571835 3 N dzz 63 -2.499757 3 N dxx
53 -2.052134 3 N s 14 1.860363 1 C s
Vector 134 Occ=0.000000D+00 E= 1.766563D+01
MO Center= -1.2D+00, -4.4D-01, -1.8D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.901610 4 O s 78 5.394734 4 O s
86 -3.312959 4 O dxx 89 -3.314724 4 O dyy
91 -3.300980 4 O dzz 92 -2.619791 4 O dxx
95 -2.592251 4 O dyy 97 -2.594027 4 O dzz
82 -2.412643 4 O s 14 2.054698 1 C s
Vector 135 Occ=0.000000D+00 E= 3.541790D+01
MO Center= 1.4D-01, -1.6D-01, 5.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.632878 1 C s 6 5.220509 1 C s
2 -4.561679 1 C s 27 -3.189046 1 C dyy
29 -3.190269 1 C dzz 24 -3.131413 1 C dxx
21 -2.807277 1 C dyy 18 -2.790890 1 C dxx
23 -2.804222 1 C dzz 1 2.551257 1 C s
Vector 136 Occ=0.000000D+00 E= 5.057357D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.188522 3 N s 45 5.269381 3 N s
41 -4.439410 3 N s 66 -2.718799 3 N dyy
68 -2.721696 3 N dzz 63 -2.656438 3 N dxx
40 2.636431 3 N s 53 -2.624090 3 N s
57 -2.593229 3 N dxx 60 -2.557855 3 N dyy
Vector 137 Occ=0.000000D+00 E= 6.685252D+01
MO Center= -1.2D+00, -4.5D-01, -1.9D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.448423 4 O s 78 5.263407 4 O s
70 -4.317143 4 O s 69 2.708318 4 O s
82 -2.571173 4 O s 92 -2.348372 4 O dxx
86 -2.323349 4 O dxx 89 -2.328203 4 O dyy
91 -2.318298 4 O dzz 97 -2.322075 4 O dzz
center of mass
--------------
x = -0.05816515 y = -0.01427990 z = 0.03376469
moments of inertia (a.u.)
------------------
83.240780710456 -65.342871803951 13.003792993877
-65.342871803951 175.061797728706 14.740738318876
13.003792993877 14.740738318876 189.745598678339
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.240859 0.177550 0.177550 -0.114241
1 0 1 0 -0.194760 0.070202 0.070202 -0.335164
1 0 0 1 -0.557634 -0.494167 -0.494167 0.430701
2 2 0 0 -18.727013 -47.645706 -47.645706 76.564399
2 1 1 0 -1.015248 -18.063554 -18.063554 35.111860
2 1 0 1 -0.112195 3.664466 3.664466 -7.441128
2 0 2 0 -12.949738 -22.792324 -22.792324 32.634910
2 0 1 1 0.801070 4.543964 4.543964 -8.286859
2 0 0 2 -12.278130 -19.168685 -19.168685 26.059239
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.262769 -0.309722 0.963458 0.000360 0.000481 0.001689
2 H 1.234983 -2.070735 1.430137 0.000190 -0.000366 -0.000009
3 N 1.903064 1.186913 -0.602641 0.000740 -0.001335 0.000672
4 O -2.194583 -0.849328 -0.049679 0.000740 -0.001340 -0.000765
5 H -0.122934 0.723648 2.697764 -0.000599 0.000802 -0.000265
6 H 1.098442 2.866020 -1.042833 0.000246 -0.000183 -0.000510
7 H 2.342522 0.308740 -2.244172 -0.001183 0.001072 -0.000642
8 H -2.008652 -1.818277 -1.575030 -0.000493 0.000869 -0.000170
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 6.24 |
----------------------------------------
| WALL | 0.01 | 7.58 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -171.15220067 -1.3D-04 0.00063 0.00030 0.01152 0.03512 119.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.09274 0.00040
2 Stretch 1 3 1.43788 -0.00009
3 Stretch 1 4 1.43525 0.00022
4 Stretch 1 5 1.08764 0.00029
5 Stretch 3 6 1.01246 -0.00015
6 Stretch 3 7 1.01223 -0.00021
7 Stretch 4 8 0.96132 -0.00037
8 Bend 1 3 6 111.23065 0.00017
9 Bend 1 3 7 112.36072 0.00011
10 Bend 1 4 8 109.08898 0.00047
11 Bend 2 1 3 108.40695 0.00008
12 Bend 2 1 4 109.95723 0.00010
13 Bend 2 1 5 109.05154 0.00020
14 Bend 3 1 4 116.18227 -0.00063
15 Bend 3 1 5 108.82605 0.00014
16 Bend 4 1 5 104.19376 0.00016
17 Bend 6 3 7 107.58280 -0.00047
18 Torsion 2 1 3 6 -178.35362 -0.00021
19 Torsion 2 1 3 7 60.96647 0.00019
20 Torsion 2 1 4 8 -61.42124 -0.00003
21 Torsion 3 1 4 8 62.14413 -0.00032
22 Torsion 4 1 3 6 57.28035 0.00005
23 Torsion 4 1 3 7 -63.39955 0.00046
24 Torsion 5 1 3 6 -59.86895 0.00015
25 Torsion 5 1 3 7 179.45115 0.00055
26 Torsion 5 1 4 8 -178.16821 -0.00039
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
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 : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 119.5
Time prior to 1st pass: 119.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255214
Stack Space remaining (MW): 62.26 62258252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -171.1522187352 -2.53D+02 8.12D-05 1.25D-04 121.4
d= 0,ls=0.0,diis 2 -171.1522379430 -1.92D-05 1.24D-05 8.71D-07 123.2
d= 0,ls=0.0,diis 3 -171.1522380986 -1.56D-07 3.00D-06 2.89D-07 124.9
Total DFT energy = -171.152238098579
One electron energy = -394.887674252439
Coulomb energy = 164.520383505805
Exchange-Corr. energy = -22.823821879803
Nuclear repulsion energy = 82.038874527858
Numeric. integr. density = 25.999998796397
Total iterative time = 5.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913144D+01
MO Center= -1.2D+00, -4.5D-01, -2.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.552675 4 O s 70 0.463462 4 O s
78 0.029079 4 O s
Vector 2 Occ=2.000000D+00 E=-1.431165D+01
MO Center= 1.0D+00, 6.3D-01, -3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.559141 3 N s 41 0.457606 3 N s
49 0.039802 3 N s
Vector 3 Occ=2.000000D+00 E=-1.024816D+01
MO Center= 1.4D-01, -1.6D-01, 5.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565328 1 C s 2 0.453188 1 C s
10 0.072641 1 C s 6 0.027943 1 C s
Vector 4 Occ=2.000000D+00 E=-1.029658D+00
MO Center= -8.5D-01, -4.4D-01, -6.5D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.501675 4 O s 78 0.308366 4 O s
70 -0.168023 4 O s 6 0.165980 1 C s
69 -0.109056 4 O s 128 0.090159 8 H s
45 0.088839 3 N s 75 0.069652 4 O px
2 -0.066236 1 C s 129 0.062526 8 H s
Vector 5 Occ=2.000000D+00 E=-8.874594D-01
MO Center= 6.6D-01, 4.4D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.461206 3 N s 49 0.210618 3 N s
74 -0.169457 4 O s 6 0.162864 1 C s
41 -0.158881 3 N s 40 -0.104343 3 N s
78 -0.103921 4 O s 118 0.081434 7 H s
108 0.080990 6 H s 119 0.076448 7 H s
Vector 6 Occ=2.000000D+00 E=-6.676571D-01
MO Center= 8.1D-02, -7.7D-02, 2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388777 1 C s 45 -0.155967 3 N s
10 0.141087 1 C s 2 -0.133369 1 C s
77 0.117346 4 O pz 74 -0.110245 4 O s
48 0.107456 3 N pz 99 0.102190 5 H s
49 -0.097187 3 N s 31 0.096098 2 H s
Vector 7 Occ=2.000000D+00 E=-5.372013D-01
MO Center= 1.2D-01, 1.4D-02, -2.7D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.188145 3 N py 7 -0.164991 1 C px
77 0.147173 4 O pz 109 0.143217 6 H s
43 0.132148 3 N py 76 0.124955 4 O py
129 -0.119690 8 H s 3 -0.114016 1 C px
31 -0.107396 2 H s 108 0.105451 6 H s
Vector 8 Occ=2.000000D+00 E=-5.027864D-01
MO Center= 2.7D-01, 1.1D-01, -2.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.202984 3 N pz 119 -0.186526 7 H s
77 -0.172206 4 O pz 44 0.141252 3 N pz
8 0.131699 1 C py 118 -0.131880 7 H s
7 0.125951 1 C px 73 -0.118344 4 O pz
129 0.117769 8 H s 52 0.116067 3 N pz
Vector 9 Occ=2.000000D+00 E=-4.505292D-01
MO Center= 1.9D-01, -7.5D-03, 2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.228417 1 C pz 47 0.165182 3 N py
5 0.160561 1 C pz 76 -0.139983 4 O py
31 0.125085 2 H s 8 -0.124460 1 C py
51 0.115086 3 N py 13 0.112954 1 C pz
43 0.112587 3 N py 80 -0.112234 4 O py
Vector 10 Occ=2.000000D+00 E=-4.227547D-01
MO Center= -1.9D-01, -1.3D-03, 7.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.229366 4 O px 79 0.183844 4 O px
78 -0.166341 4 O s 71 0.157515 4 O px
8 -0.152538 1 C py 47 0.150862 3 N py
109 0.143194 6 H s 74 -0.126141 4 O s
99 -0.123807 5 H s 9 -0.114209 1 C pz
Vector 11 Occ=2.000000D+00 E=-3.585142D-01
MO Center= -3.9D-01, -1.5D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.211700 4 O s 77 0.202287 4 O pz
99 -0.188700 5 H s 75 -0.167974 4 O px
81 0.156986 4 O pz 74 0.153897 4 O s
129 -0.144268 8 H s 73 0.141566 4 O pz
79 -0.141394 4 O px 48 0.131857 3 N pz
Vector 12 Occ=2.000000D+00 E=-3.017686D-01
MO Center= -5.7D-01, -3.1D-01, 2.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.311094 4 O py 80 0.286373 4 O py
72 0.215009 4 O py 77 -0.160603 4 O pz
81 -0.152086 4 O pz 31 0.146370 2 H s
32 0.117110 2 H s 45 -0.117627 3 N s
75 -0.111249 4 O px 73 -0.110087 4 O pz
Vector 13 Occ=2.000000D+00 E=-2.644692D-01
MO Center= 5.8D-01, 3.7D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.302916 3 N px 50 0.282660 3 N px
42 0.207242 3 N px 49 0.186091 3 N s
76 0.156384 4 O py 48 0.152401 3 N pz
80 0.148773 4 O py 75 0.140645 4 O px
52 0.128980 3 N pz 79 0.125586 4 O px
Vector 14 Occ=0.000000D+00 E=-1.878375D-02
MO Center= 2.5D-01, -5.4D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.906341 1 C s 121 -0.883969 7 H s
33 -0.761446 2 H s 131 -0.757950 8 H s
101 -0.629792 5 H s 10 0.596635 1 C s
56 -0.461483 3 N pz 111 -0.434354 6 H s
120 -0.402221 7 H s 130 -0.380368 8 H s
Vector 15 Occ=0.000000D+00 E= 1.172043D-02
MO Center= 1.8D-01, 6.0D-01, -7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.581592 6 H s 33 -1.375574 2 H s
53 -1.101027 3 N s 131 -0.958155 8 H s
16 -0.504626 1 C py 82 0.490206 4 O s
14 0.479597 1 C s 101 0.462606 5 H s
121 0.401176 7 H s 110 0.360916 6 H s
Vector 16 Occ=0.000000D+00 E= 1.574826D-02
MO Center= 2.9D-01, -1.8D-01, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.172252 1 C s 101 -2.560973 5 H s
33 -2.004355 2 H s 53 -0.916537 3 N s
121 0.871209 7 H s 82 -0.692517 4 O s
17 0.644285 1 C pz 131 0.618526 8 H s
10 0.421704 1 C s 100 -0.403676 5 H s
Vector 17 Occ=0.000000D+00 E= 2.482392D-02
MO Center= 4.8D-01, -4.0D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.926187 2 H s 121 1.803471 7 H s
111 -1.291549 6 H s 101 -1.251592 5 H s
131 -1.185907 8 H s 53 -0.756200 3 N s
16 0.701003 1 C py 82 0.470917 4 O s
55 0.343766 3 N py 120 0.309096 7 H s
Vector 18 Occ=0.000000D+00 E= 5.586134D-02
MO Center= 3.6D-01, 1.9D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.256765 5 H s 33 4.126282 2 H s
111 2.524147 6 H s 121 -1.939284 7 H s
14 -1.667085 1 C s 16 1.472564 1 C py
17 1.315332 1 C pz 15 -0.873088 1 C px
55 -0.850868 3 N py 53 0.784986 3 N s
Vector 19 Occ=0.000000D+00 E= 6.802086D-02
MO Center= 9.9D-02, -3.8D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.221081 1 C s 53 -5.700849 3 N s
17 -3.615018 1 C pz 82 -2.077118 4 O s
131 -1.853650 8 H s 121 -1.835289 7 H s
10 1.348715 1 C s 54 1.044737 3 N px
111 -0.870928 6 H s 16 0.808977 1 C py
Vector 20 Occ=0.000000D+00 E= 7.991968D-02
MO Center= 4.2D-02, -4.3D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.156419 1 C px 131 2.475573 8 H s
82 1.795181 4 O s 53 -1.611655 3 N s
121 -1.376396 7 H s 16 1.040565 1 C py
33 -0.934729 2 H s 56 -0.742305 3 N pz
10 -0.526002 1 C s 14 0.467139 1 C s
Vector 21 Occ=0.000000D+00 E= 1.056346D-01
MO Center= -2.8D-02, -2.2D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.802445 2 H s 16 5.213273 1 C py
101 -3.542697 5 H s 14 -2.134035 1 C s
15 -2.063662 1 C px 53 -1.610956 3 N s
111 -1.553557 6 H s 55 -1.414229 3 N py
130 -1.331728 8 H s 110 1.230654 6 H s
Vector 22 Occ=0.000000D+00 E= 1.146792D-01
MO Center= 5.8D-01, 6.2D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.300902 1 C s 101 -4.750012 5 H s
17 2.362464 1 C pz 82 -2.226674 4 O s
53 2.023899 3 N s 56 -1.743220 3 N pz
16 1.481518 1 C py 100 -1.441036 5 H s
120 -1.277280 7 H s 54 -1.093852 3 N px
Vector 23 Occ=0.000000D+00 E= 1.236008D-01
MO Center= 8.3D-01, 6.9D-02, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.460938 1 C s 101 -4.594278 5 H s
53 -4.391913 3 N s 10 2.852196 1 C s
33 -2.569032 2 H s 54 2.016018 3 N px
17 1.186069 1 C pz 100 -1.044037 5 H s
82 -0.982099 4 O s 16 0.966973 1 C py
Vector 24 Occ=0.000000D+00 E= 1.434319D-01
MO Center= 9.8D-01, 7.3D-01, -8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.485791 3 N s 14 -2.707475 1 C s
33 2.423725 2 H s 10 2.241476 1 C s
111 -2.193001 6 H s 121 -2.191887 7 H s
101 1.992791 5 H s 49 -1.899438 3 N s
56 -1.863401 3 N pz 55 1.116749 3 N py
Vector 25 Occ=0.000000D+00 E= 1.528376D-01
MO Center= -2.0D-01, -2.2D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.194873 7 H s 130 -1.900468 8 H s
49 -1.685581 3 N s 56 1.669037 3 N pz
53 -1.586504 3 N s 10 -1.477762 1 C s
55 1.482129 3 N py 131 1.296113 8 H s
101 -1.107143 5 H s 100 1.061948 5 H s
Vector 26 Occ=0.000000D+00 E= 1.581095D-01
MO Center= 3.9D-01, -3.0D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.235231 2 H s 101 -2.124097 5 H s
130 1.832390 8 H s 121 1.753901 7 H s
111 -1.682132 6 H s 14 -1.440207 1 C s
16 1.322398 1 C py 55 1.153119 3 N py
53 1.080305 3 N s 100 0.972223 5 H s
Vector 27 Occ=0.000000D+00 E= 1.781379D-01
MO Center= 7.3D-01, 4.8D-01, 2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.218809 6 H s 120 -2.452205 7 H s
33 -2.237926 2 H s 55 -2.233317 3 N py
101 2.021931 5 H s 16 -1.953726 1 C py
14 -1.664555 1 C s 100 1.600718 5 H s
54 1.075813 3 N px 32 -1.052136 2 H s
Vector 28 Occ=0.000000D+00 E= 1.946892D-01
MO Center= 4.9D-01, -2.1D-02, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.845677 2 H s 56 -2.557694 3 N pz
100 2.254979 5 H s 10 -2.224243 1 C s
120 -1.721749 7 H s 110 -1.552099 6 H s
14 -1.445053 1 C s 121 -1.283565 7 H s
16 1.224200 1 C py 15 1.191104 1 C px
Vector 29 Occ=0.000000D+00 E= 2.017593D-01
MO Center= 4.7D-01, 3.8D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.211259 6 H s 101 -2.596209 5 H s
14 -2.544892 1 C s 121 -2.363670 7 H s
33 2.349685 2 H s 100 2.088256 5 H s
55 -1.617678 3 N py 32 -1.598315 2 H s
53 1.520326 3 N s 17 1.035812 1 C pz
Vector 30 Occ=0.000000D+00 E= 2.128899D-01
MO Center= -3.7D-01, 1.9D-02, -9.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.856245 1 C s 54 1.893370 3 N px
83 1.895150 4 O px 121 -1.531140 7 H s
10 -1.512579 1 C s 16 1.489137 1 C py
33 1.464898 2 H s 101 -1.438106 5 H s
53 -1.210943 3 N s 78 1.181486 4 O s
Vector 31 Occ=0.000000D+00 E= 2.179586D-01
MO Center= -2.8D-01, -5.2D-01, -5.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.726585 1 C s 130 -4.230224 8 H s
33 -3.816614 2 H s 17 -3.250951 1 C pz
32 -3.127716 2 H s 16 -2.699177 1 C py
101 2.674417 5 H s 49 2.298954 3 N s
15 2.010332 1 C px 110 -1.894240 6 H s
Vector 32 Occ=0.000000D+00 E= 2.433358D-01
MO Center= -6.0D-01, -3.1D-01, 3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.030337 1 C s 82 -4.733887 4 O s
10 3.988329 1 C s 83 -2.475016 4 O px
110 -2.406644 6 H s 130 2.212239 8 H s
17 -1.831639 1 C pz 131 -1.832074 8 H s
120 -1.370658 7 H s 55 1.217782 3 N py
Vector 33 Occ=0.000000D+00 E= 2.526459D-01
MO Center= 5.1D-01, 3.6D-02, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -19.038378 3 N s 14 18.321511 1 C s
10 7.220829 1 C s 120 4.064581 7 H s
110 3.343099 6 H s 33 -3.253990 2 H s
82 -3.123943 4 O s 54 2.919874 3 N px
55 2.691084 3 N py 15 2.651745 1 C px
Vector 34 Occ=0.000000D+00 E= 2.620888D-01
MO Center= -6.6D-01, -4.8D-01, 5.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.339021 1 C s 53 -6.315405 3 N s
16 5.092407 1 C py 82 4.563588 4 O s
130 -3.256070 8 H s 101 -2.945398 5 H s
84 -2.824334 4 O py 33 2.481356 2 H s
56 -2.360231 3 N pz 83 1.688516 4 O px
Vector 35 Occ=0.000000D+00 E= 2.661319D-01
MO Center= -8.7D-01, -1.2D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.117402 3 N s 85 3.570468 4 O pz
130 3.250135 8 H s 82 -2.660838 4 O s
110 -2.657459 6 H s 15 2.329581 1 C px
100 -2.276326 5 H s 54 -2.152715 3 N px
131 1.660853 8 H s 120 -1.620485 7 H s
Vector 36 Occ=0.000000D+00 E= 2.976480D-01
MO Center= 1.0D-01, -6.3D-02, 4.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.237215 1 C s 53 -8.044462 3 N s
10 3.621192 1 C s 101 -2.822949 5 H s
33 -2.367638 2 H s 100 -2.258083 5 H s
32 -2.169067 2 H s 110 1.708038 6 H s
49 -1.628257 3 N s 130 -1.366511 8 H s
Vector 37 Occ=0.000000D+00 E= 3.361039D-01
MO Center= -7.3D-01, 2.7D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.831288 4 O s 14 -10.295052 1 C s
53 -4.533577 3 N s 10 -3.500509 1 C s
101 2.717247 5 H s 83 2.573128 4 O px
130 -2.524790 8 H s 120 2.490624 7 H s
78 -2.280039 4 O s 15 2.220122 1 C px
Vector 38 Occ=0.000000D+00 E= 4.338391D-01
MO Center= 1.4D-01, -1.3D-01, 9.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.942664 1 C s 16 3.535053 1 C py
14 3.032814 1 C s 101 -2.951912 5 H s
100 -2.884104 5 H s 33 1.965851 2 H s
32 1.910716 2 H s 53 -1.850080 3 N s
17 1.600800 1 C pz 6 -1.396463 1 C s
Vector 39 Occ=0.000000D+00 E= 4.689150D-01
MO Center= 3.8D-01, 4.3D-02, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.889223 1 C s 10 12.517111 1 C s
49 -4.925771 3 N s 82 -3.838864 4 O s
53 -3.550799 3 N s 6 -3.317986 1 C s
13 -3.286737 1 C pz 32 -2.969109 2 H s
56 -2.836370 3 N pz 33 -2.408329 2 H s
Vector 40 Occ=0.000000D+00 E= 5.015314D-01
MO Center= 6.5D-01, 1.1D-01, -2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.204009 6 H s 120 -2.905320 7 H s
10 2.771874 1 C s 130 2.478485 8 H s
14 -2.360655 1 C s 55 -2.124583 3 N py
12 -1.845896 1 C py 33 1.803801 2 H s
82 -1.562839 4 O s 109 -1.482399 6 H s
Vector 41 Occ=0.000000D+00 E= 5.176061D-01
MO Center= -4.4D-01, -2.9D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.521186 8 H s 10 3.330909 1 C s
100 -2.980456 5 H s 12 2.853865 1 C py
82 -1.720878 4 O s 53 -1.617007 3 N s
129 -1.623138 8 H s 85 1.460648 4 O pz
32 1.433469 2 H s 6 -1.059609 1 C s
Vector 42 Occ=0.000000D+00 E= 5.432773D-01
MO Center= 4.5D-01, -3.9D-01, 4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.643004 1 C s 14 7.940136 1 C s
53 -4.984016 3 N s 32 -4.245175 2 H s
82 -4.144342 4 O s 6 -3.903256 1 C s
100 -3.114281 5 H s 120 2.680111 7 H s
24 -2.064705 1 C dxx 29 -2.002423 1 C dzz
Vector 43 Occ=0.000000D+00 E= 5.498873D-01
MO Center= 5.3D-01, -2.4D-01, 6.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.635335 1 C s 53 -4.917995 3 N s
11 4.246369 1 C px 49 -3.291765 3 N s
78 2.510607 4 O s 82 2.264260 4 O s
6 -2.252431 1 C s 130 -1.916943 8 H s
17 -1.861954 1 C pz 24 -1.518554 1 C dxx
Vector 44 Occ=0.000000D+00 E= 5.653762D-01
MO Center= 1.4D-01, -5.0D-02, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.491017 1 C s 49 -2.358750 3 N s
110 2.203248 6 H s 12 2.153901 1 C py
32 2.033064 2 H s 100 -2.037488 5 H s
33 -1.977271 2 H s 101 1.809888 5 H s
11 -1.606147 1 C px 130 -1.450255 8 H s
Vector 45 Occ=0.000000D+00 E= 5.942794D-01
MO Center= 3.8D-01, 4.3D-01, -4.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.033685 1 C s 49 5.220824 3 N s
10 5.004652 1 C s 120 -4.786071 7 H s
53 4.591107 3 N s 110 -4.530302 6 H s
82 -3.049221 4 O s 56 -2.248086 3 N pz
100 -2.182629 5 H s 13 1.946604 1 C pz
Vector 46 Occ=0.000000D+00 E= 6.082550D-01
MO Center= 1.1D-01, 6.5D-02, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.043922 1 C s 82 -4.646838 4 O s
11 -3.083225 1 C px 53 2.923490 3 N s
6 -2.164206 1 C s 83 -1.972199 4 O px
110 -1.837449 6 H s 14 -1.570272 1 C s
78 -1.568854 4 O s 27 -1.360446 1 C dyy
Vector 47 Occ=0.000000D+00 E= 6.381461D-01
MO Center= 4.7D-01, 3.1D-01, 2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.008227 1 C s 10 1.986477 1 C s
53 -1.904715 3 N s 111 -1.676969 6 H s
51 -1.561777 3 N py 110 1.398639 6 H s
130 -1.361911 8 H s 120 -1.031017 7 H s
82 1.007194 4 O s 121 0.979935 7 H s
Vector 48 Occ=0.000000D+00 E= 6.518787D-01
MO Center= 3.6D-01, -5.0D-03, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -7.328577 3 N s 14 7.171116 1 C s
49 2.508749 3 N s 12 2.445605 1 C py
10 2.288727 1 C s 54 1.937795 3 N px
130 -1.781846 8 H s 109 -1.619907 6 H s
31 1.606809 2 H s 51 1.537690 3 N py
Vector 49 Occ=0.000000D+00 E= 6.675879D-01
MO Center= 2.9D-01, 3.1D-01, -5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.830463 1 C s 82 -6.821880 4 O s
14 4.471832 1 C s 49 4.049943 3 N s
6 -2.964912 1 C s 11 -2.411133 1 C px
83 -2.377420 4 O px 29 -1.966792 1 C dzz
27 -1.501239 1 C dyy 78 -1.430317 4 O s
Vector 50 Occ=0.000000D+00 E= 6.959007D-01
MO Center= 2.9D-01, 1.4D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.921890 1 C s 53 -3.320477 3 N s
6 -3.050516 1 C s 27 -1.923482 1 C dyy
29 -1.620483 1 C dzz 52 1.626030 3 N pz
24 -1.468914 1 C dxx 54 1.311386 3 N px
49 -1.283387 3 N s 120 1.265440 7 H s
Vector 51 Occ=0.000000D+00 E= 7.374317D-01
MO Center= -1.8D-01, -3.5D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.198145 1 C s 53 -6.345775 3 N s
14 6.046639 1 C s 6 -2.644587 1 C s
82 -2.114974 4 O s 49 1.744989 3 N s
29 -1.661461 1 C dzz 51 -1.537797 3 N py
55 1.501094 3 N py 24 -1.376719 1 C dxx
Vector 52 Occ=0.000000D+00 E= 7.575759D-01
MO Center= 1.4D+00, 9.5D-01, -3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.296399 3 N s 14 -4.667766 1 C s
10 -4.562231 1 C s 49 -3.560536 3 N s
45 1.774307 3 N s 51 -1.709346 3 N py
50 -1.607862 3 N px 52 1.541310 3 N pz
11 -1.329278 1 C px 32 1.231854 2 H s
Vector 53 Occ=0.000000D+00 E= 8.015106D-01
MO Center= 3.0D-01, 6.1D-02, 9.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -8.963763 3 N s 49 8.434665 3 N s
14 7.365346 1 C s 10 -3.370017 1 C s
45 -2.852171 3 N s 52 2.738553 3 N pz
78 2.425873 4 O s 120 1.764388 7 H s
15 1.651567 1 C px 68 -1.547613 3 N dzz
Vector 54 Occ=0.000000D+00 E= 8.451130D-01
MO Center= 2.5D-01, -2.1D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.667003 1 C s 53 5.558627 3 N s
49 -4.531006 3 N s 14 -3.393575 1 C s
51 2.696882 3 N py 82 -2.182662 4 O s
110 -1.781661 6 H s 109 -1.672319 6 H s
45 1.630358 3 N s 52 -1.620844 3 N pz
Vector 55 Occ=0.000000D+00 E= 8.481365D-01
MO Center= 4.2D-01, 2.2D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.162152 1 C s 53 3.577731 3 N s
49 -3.437555 3 N s 52 -1.809286 3 N pz
14 -1.730349 1 C s 82 -1.577484 4 O s
45 1.127586 3 N s 50 1.117119 3 N px
120 -1.115365 7 H s 119 -1.078132 7 H s
Vector 56 Occ=0.000000D+00 E= 9.394029D-01
MO Center= 8.5D-02, 5.8D-02, -8.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.207104 3 N s 78 5.386465 4 O s
82 -3.031041 4 O s 10 -2.889095 1 C s
50 -2.508119 3 N px 53 2.009284 3 N s
129 -1.901335 8 H s 12 -1.653274 1 C py
45 -1.491178 3 N s 13 1.413745 1 C pz
Vector 57 Occ=0.000000D+00 E= 9.653664D-01
MO Center= -6.0D-02, 3.2D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.118105 1 C s 49 -4.761796 3 N s
14 2.798223 1 C s 82 -2.499995 4 O s
50 2.357223 3 N px 81 -1.909454 4 O pz
129 -1.759901 8 H s 13 -1.747480 1 C pz
109 1.575992 6 H s 80 -1.547805 4 O py
Vector 58 Occ=0.000000D+00 E= 1.015050D+00
MO Center= 3.7D-01, 3.3D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.553071 1 C s 14 4.965283 1 C s
49 -4.728490 3 N s 82 -4.537361 4 O s
78 2.882645 4 O s 119 2.373479 7 H s
13 -2.312912 1 C pz 6 -2.207023 1 C s
51 1.967462 3 N py 52 1.863830 3 N pz
Vector 59 Occ=0.000000D+00 E= 1.026431D+00
MO Center= 1.9D-01, 1.4D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.630109 1 C s 78 2.585605 4 O s
10 2.142050 1 C s 12 2.142025 1 C py
51 -2.006263 3 N py 82 -1.898999 4 O s
49 -1.754179 3 N s 109 1.673854 6 H s
6 -1.654743 1 C s 79 1.336243 4 O px
Vector 60 Occ=0.000000D+00 E= 1.039330D+00
MO Center= -8.9D-01, -2.1D-01, 3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.765969 4 O s 14 -5.061803 1 C s
49 -3.252014 3 N s 11 2.505863 1 C px
78 -2.492722 4 O s 79 1.640190 4 O px
53 -1.504841 3 N s 28 -1.412219 1 C dyz
74 1.377397 4 O s 13 -1.186472 1 C pz
Vector 61 Occ=0.000000D+00 E= 1.092650D+00
MO Center= -7.6D-01, -5.2D-01, 3.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.104674 4 O s 82 -2.540227 4 O s
81 1.818489 4 O pz 14 1.660335 1 C s
74 -1.528740 4 O s 11 1.227865 1 C px
10 -1.148940 1 C s 79 1.046718 4 O px
15 -0.974568 1 C px 45 0.836885 3 N s
Vector 62 Occ=0.000000D+00 E= 1.143241D+00
MO Center= -3.6D-02, -7.4D-02, 3.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 -3.164536 1 C px 14 2.958066 1 C s
10 2.887689 1 C s 82 -2.273467 4 O s
53 -1.385206 3 N s 16 1.369717 1 C py
52 1.265806 3 N pz 100 -1.195239 5 H s
101 -1.200773 5 H s 50 1.179767 3 N px
Vector 63 Occ=0.000000D+00 E= 1.152539D+00
MO Center= -4.8D-01, -4.4D-03, 6.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.000286 4 O s 11 3.543118 1 C px
10 -2.616776 1 C s 14 2.259724 1 C s
79 1.887118 4 O px 53 -1.816190 3 N s
80 1.807484 4 O py 74 -1.503243 4 O s
26 -1.112082 1 C dxz 27 1.000039 1 C dyy
Vector 64 Occ=0.000000D+00 E= 1.158931D+00
MO Center= -1.2D-01, -6.5D-02, 3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.774815 1 C s 14 2.650720 1 C s
49 -2.541274 3 N s 31 2.460715 2 H s
12 2.029130 1 C py 33 -1.991434 2 H s
25 1.950145 1 C dxy 16 -1.888673 1 C py
6 -1.788167 1 C s 27 -1.792660 1 C dyy
Vector 65 Occ=0.000000D+00 E= 1.196709D+00
MO Center= -1.0D-01, -2.0D-01, 4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.699154 1 C s 78 -4.753262 4 O s
14 3.358460 1 C s 12 -2.920606 1 C py
99 2.759241 5 H s 13 -2.623187 1 C pz
129 2.562758 8 H s 82 -2.154654 4 O s
6 -2.005129 1 C s 101 -1.829805 5 H s
Vector 66 Occ=0.000000D+00 E= 1.221888D+00
MO Center= 3.5D-01, -3.2D-02, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.009949 1 C s 53 -2.670857 3 N s
10 2.109350 1 C s 12 1.916054 1 C py
25 1.899244 1 C dxy 52 -1.905500 3 N pz
100 -1.632623 5 H s 49 1.463924 3 N s
31 1.100082 2 H s 29 -1.053620 1 C dzz
Vector 67 Occ=0.000000D+00 E= 1.246300D+00
MO Center= 2.8D-01, -1.0D-01, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.767736 3 N s 78 -3.041990 4 O s
49 2.986036 3 N s 11 -2.494888 1 C px
26 2.266061 1 C dxz 110 -2.203013 6 H s
14 -1.896032 1 C s 13 1.760370 1 C pz
119 -1.389819 7 H s 12 -1.129505 1 C py
Vector 68 Occ=0.000000D+00 E= 1.289603D+00
MO Center= 4.9D-01, -1.0D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.785675 3 N s 53 3.409279 3 N s
13 3.016117 1 C pz 120 -2.629513 7 H s
82 -2.273122 4 O s 78 2.065310 4 O s
109 -2.010466 6 H s 52 -1.898330 3 N pz
14 -1.867107 1 C s 119 -1.585720 7 H s
Vector 69 Occ=0.000000D+00 E= 1.321644D+00
MO Center= -2.2D-01, -3.7D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.765300 4 O s 11 2.638282 1 C px
130 -2.137136 8 H s 78 2.074599 4 O s
53 -1.731904 3 N s 28 -1.489112 1 C dyz
13 1.410637 1 C pz 83 1.070776 4 O px
39 -0.945836 2 H pz 24 -0.895738 1 C dxx
Vector 70 Occ=0.000000D+00 E= 1.357298D+00
MO Center= 4.3D-01, 5.5D-01, -8.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 2.168182 6 H s 49 -1.957428 3 N s
82 1.866195 4 O s 53 -1.674328 3 N s
100 1.495884 5 H s 130 -1.499598 8 H s
13 -1.355061 1 C pz 32 -1.323793 2 H s
116 -1.304595 6 H py 78 -1.182328 4 O s
Vector 71 Occ=0.000000D+00 E= 1.409512D+00
MO Center= -6.0D-01, -6.1D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.670699 8 H s 78 -2.048275 4 O s
14 -1.991151 1 C s 10 -1.736309 1 C s
137 1.591440 8 H pz 32 1.322888 2 H s
28 -1.202403 1 C dyz 12 1.187045 1 C py
26 -1.186386 1 C dxz 85 0.922284 4 O pz
Vector 72 Occ=0.000000D+00 E= 1.419981D+00
MO Center= 2.0D-01, -1.1D-01, 5.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.435348 5 H s 12 -2.980273 1 C py
10 2.553979 1 C s 31 -2.471308 2 H s
29 -2.137505 1 C dzz 100 2.105354 5 H s
32 -2.039459 2 H s 107 -1.899482 5 H pz
28 -1.666359 1 C dyz 8 -1.575546 1 C py
Vector 73 Occ=0.000000D+00 E= 1.454876D+00
MO Center= 2.4D-01, -2.1D-01, 6.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -5.814344 1 C s 6 5.781070 1 C s
31 -4.079737 2 H s 27 3.834812 1 C dyy
29 3.415844 1 C dzz 99 -3.323447 5 H s
13 2.647366 1 C pz 24 2.525905 1 C dxx
38 -2.370208 2 H py 25 -1.921102 1 C dxy
Vector 74 Occ=0.000000D+00 E= 1.526983D+00
MO Center= 6.2D-01, 2.9D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.368614 1 C s 49 6.201320 3 N s
6 -4.128791 1 C s 14 3.450620 1 C s
29 -3.245270 1 C dzz 120 -3.160531 7 H s
24 -2.878441 1 C dxx 110 -2.784160 6 H s
82 -2.548238 4 O s 27 -2.022863 1 C dyy
Vector 75 Occ=0.000000D+00 E= 1.533732D+00
MO Center= 1.5D-01, -2.1D-02, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.745732 1 C s 6 -6.469457 1 C s
14 5.860053 1 C s 24 -5.751688 1 C dxx
53 -5.635420 3 N s 27 -5.521243 1 C dyy
29 -4.966080 1 C dzz 82 -3.934195 4 O s
100 -2.246438 5 H s 32 -2.159537 2 H s
Vector 76 Occ=0.000000D+00 E= 1.639203D+00
MO Center= 5.2D-01, 4.3D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.601070 3 N s 109 -2.675057 6 H s
119 -2.572455 7 H s 65 -2.009240 3 N dxz
6 -1.682993 1 C s 14 1.536930 1 C s
82 -1.411025 4 O s 27 -1.282083 1 C dyy
127 -1.273493 7 H pz 31 1.155816 2 H s
Vector 77 Occ=0.000000D+00 E= 1.660387D+00
MO Center= 6.4D-01, 4.4D-01, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.668259 1 C s 6 -2.713572 1 C s
29 -2.554113 1 C dzz 14 2.457390 1 C s
13 -1.860520 1 C pz 67 1.857133 3 N dyz
82 -1.803104 4 O s 53 -1.667829 3 N s
78 -1.674654 4 O s 27 -1.641669 1 C dyy
Vector 78 Occ=0.000000D+00 E= 1.665134D+00
MO Center= 5.4D-01, 2.2D-01, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.495597 3 N s 28 -2.236048 1 C dyz
51 -2.087260 3 N py 99 1.926795 5 H s
26 1.681976 1 C dxz 64 1.666977 3 N dxy
31 -1.592870 2 H s 119 -1.557519 7 H s
63 -1.389842 3 N dxx 78 -1.387513 4 O s
Vector 79 Occ=0.000000D+00 E= 1.787114D+00
MO Center= 7.1D-01, 4.6D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.929004 7 H s 52 4.296911 3 N pz
10 -2.932666 1 C s 67 -2.629259 3 N dyz
49 2.401353 3 N s 50 -2.294928 3 N px
68 -1.789372 3 N dzz 127 1.785412 7 H pz
45 -1.666419 3 N s 11 -1.286145 1 C px
Vector 80 Occ=0.000000D+00 E= 1.819583D+00
MO Center= 5.6D-01, 3.0D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.137414 6 H s 51 -4.347386 3 N py
10 -3.590126 1 C s 64 2.556850 3 N dxy
116 -2.093546 6 H py 65 -1.654820 3 N dxz
52 1.616483 3 N pz 49 1.515468 3 N s
66 -1.466990 3 N dyy 12 -1.319662 1 C py
Vector 81 Occ=0.000000D+00 E= 1.897884D+00
MO Center= -6.0D-01, -1.9D-01, -1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.838347 3 N s 14 1.783680 1 C s
119 -1.739914 7 H s 109 1.443335 6 H s
31 1.277751 2 H s 27 -1.160354 1 C dyy
51 -1.143441 3 N py 49 1.087510 3 N s
78 1.087811 4 O s 67 0.961606 3 N dyz
Vector 82 Occ=0.000000D+00 E= 2.059279D+00
MO Center= -4.9D-01, -2.5D-01, -1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.468903 4 O s 49 -2.594584 3 N s
109 2.425459 6 H s 10 2.041366 1 C s
129 -1.908572 8 H s 26 -1.722607 1 C dxz
79 1.624508 4 O px 6 -1.467136 1 C s
81 -1.430197 4 O pz 29 -1.362103 1 C dzz
Vector 83 Occ=0.000000D+00 E= 2.122917D+00
MO Center= -1.8D-01, -8.1D-02, 2.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.826818 3 N s 14 2.187188 1 C s
25 -2.173389 1 C dxy 119 -1.646659 7 H s
63 -1.485003 3 N dxx 93 -1.361825 4 O dxy
129 1.287686 8 H s 66 -1.166292 3 N dyy
81 1.166585 4 O pz 94 1.059148 4 O dxz
Vector 84 Occ=0.000000D+00 E= 2.172636D+00
MO Center= 2.6D-01, 1.3D-01, 2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -5.218721 3 N s 49 4.881743 3 N s
119 3.373343 7 H s 68 -3.327129 3 N dzz
10 -3.233687 1 C s 14 2.990540 1 C s
78 2.910316 4 O s 66 -2.860303 3 N dyy
45 -2.798872 3 N s 63 -2.445721 3 N dxx
Vector 85 Occ=0.000000D+00 E= 2.229735D+00
MO Center= -3.2D-02, 6.9D-03, -5.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.765904 4 O s 66 2.520546 3 N dyy
109 -2.501561 6 H s 68 2.410002 3 N dzz
24 -2.102058 1 C dxx 10 -2.053291 1 C s
79 1.869236 4 O px 119 -1.780716 7 H s
6 -1.754172 1 C s 45 1.734401 3 N s
Vector 86 Occ=0.000000D+00 E= 2.316398D+00
MO Center= -9.1D-01, -4.6D-01, -8.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.464316 8 H s 78 7.196198 4 O s
81 -3.069118 4 O pz 137 -2.589771 8 H pz
80 -2.299164 4 O py 10 2.244125 1 C s
96 2.220639 4 O dyz 136 -1.679542 8 H py
6 -1.622489 1 C s 24 -1.614070 1 C dxx
Vector 87 Occ=0.000000D+00 E= 2.562222D+00
MO Center= -1.2D-01, -8.2D-02, -4.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.327524 5 H s 31 -2.015623 2 H s
78 1.672717 4 O s 109 -1.635632 6 H s
12 -1.524599 1 C py 10 1.311516 1 C s
14 1.217246 1 C s 81 -1.175532 4 O pz
119 1.116625 7 H s 13 -1.043390 1 C pz
Vector 88 Occ=0.000000D+00 E= 2.693438D+00
MO Center= -2.0D-01, -2.2D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.366496 1 C s 49 3.255413 3 N s
119 -2.007289 7 H s 82 -1.707649 4 O s
129 1.702652 8 H s 78 1.635188 4 O s
53 -1.604046 3 N s 92 -1.292404 4 O dxx
130 -1.002392 8 H s 99 -0.972538 5 H s
Vector 89 Occ=0.000000D+00 E= 2.816624D+00
MO Center= 2.7D-01, 1.8D-02, 5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.754421 1 C s 99 3.512334 5 H s
10 -3.204742 1 C s 31 3.209263 2 H s
109 2.351401 6 H s 78 1.815460 4 O s
119 1.750240 7 H s 52 1.491466 3 N pz
6 -1.467281 1 C s 98 -1.082344 5 H s
Vector 90 Occ=0.000000D+00 E= 2.848012D+00
MO Center= 5.3D-01, 3.6D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.528368 3 N s 53 -4.107986 3 N s
119 -3.289828 7 H s 109 -3.057845 6 H s
99 2.847555 5 H s 14 2.416569 1 C s
10 -2.347724 1 C s 31 2.148467 2 H s
6 -1.801413 1 C s 120 1.286670 7 H s
Vector 91 Occ=0.000000D+00 E= 2.924869D+00
MO Center= 4.2D-01, -1.6D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.680493 2 H s 99 -2.707532 5 H s
14 2.285340 1 C s 12 1.821456 1 C py
109 -1.787144 6 H s 49 1.773656 3 N s
119 1.451956 7 H s 11 -1.228466 1 C px
78 1.203705 4 O s 129 1.187410 8 H s
Vector 92 Occ=0.000000D+00 E= 3.142561D+00
MO Center= -5.6D-01, -2.1D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.382257 4 O s 82 -3.867290 4 O s
14 3.557386 1 C s 99 2.034070 5 H s
97 -2.000326 4 O dzz 95 -1.877707 4 O dyy
92 -1.613878 4 O dxx 130 1.271296 8 H s
101 -1.084907 5 H s 74 -0.969530 4 O s
Vector 93 Occ=0.000000D+00 E= 3.231004D+00
MO Center= 3.3D-01, -2.3D-01, 4.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.631556 1 C s 78 -1.597918 4 O s
14 1.553814 1 C s 53 -1.307352 3 N s
31 1.248792 2 H s 25 1.125675 1 C dxy
19 -0.975628 1 C dxy 12 0.835746 1 C py
27 -0.816277 1 C dyy 119 -0.809609 7 H s
Vector 94 Occ=0.000000D+00 E= 3.307536D+00
MO Center= -1.6D-01, -7.8D-02, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.701581 4 O s 82 -2.144794 4 O s
129 -1.625926 8 H s 97 -1.160135 4 O dzz
109 1.123161 6 H s 22 -1.099232 1 C dyz
95 -1.092864 4 O dyy 28 1.054681 1 C dyz
92 -1.052381 4 O dxx 53 0.854428 3 N s
Vector 95 Occ=0.000000D+00 E= 3.388727D+00
MO Center= 1.6D-01, -1.5D-01, 4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.689130 4 O s 49 3.473145 3 N s
11 -2.134221 1 C px 26 2.143177 1 C dxz
10 -1.700295 1 C s 7 -1.564690 1 C px
12 -1.307741 1 C py 79 -1.303716 4 O px
25 -1.224737 1 C dxy 52 1.183419 3 N pz
Vector 96 Occ=0.000000D+00 E= 3.424026D+00
MO Center= 1.2D-01, -1.1D-01, 4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.149634 4 O s 49 -2.260238 3 N s
25 -1.578567 1 C dxy 11 1.398670 1 C px
26 -1.336379 1 C dxz 119 1.145557 7 H s
7 1.122466 1 C px 79 1.111985 4 O px
31 -0.953587 2 H s 28 -0.919902 1 C dyz
Vector 97 Occ=0.000000D+00 E= 3.474054D+00
MO Center= 1.8D-01, -1.2D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.478960 3 N s 78 -2.191805 4 O s
24 1.349861 1 C dxx 109 -1.340300 6 H s
50 -0.977048 3 N px 11 -0.923164 1 C px
28 0.900762 1 C dyz 29 -0.852481 1 C dzz
14 -0.842803 1 C s 18 -0.800830 1 C dxx
Vector 98 Occ=0.000000D+00 E= 3.522074D+00
MO Center= 2.5D-01, -6.4D-02, 3.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.294405 3 N s 10 -3.732802 1 C s
31 -3.142116 2 H s 99 -2.912934 5 H s
9 2.796727 1 C pz 13 2.741908 1 C pz
78 2.423115 4 O s 6 2.248280 1 C s
27 2.218970 1 C dyy 50 -1.963610 3 N px
Vector 99 Occ=0.000000D+00 E= 3.560115D+00
MO Center= 1.2D-01, -1.8D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.814582 2 H s 8 2.367755 1 C py
99 -2.379332 5 H s 28 1.857222 1 C dyz
7 -1.733939 1 C px 12 1.437974 1 C py
38 1.244848 2 H py 107 1.024683 5 H pz
27 -0.982644 1 C dyy 4 -0.923128 1 C py
Vector 100 Occ=0.000000D+00 E= 3.646078D+00
MO Center= -1.2D-01, -1.5D-01, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.874068 3 N s 79 -1.434829 4 O px
99 1.337153 5 H s 129 1.282320 8 H s
9 -1.186361 1 C pz 109 -1.161443 6 H s
78 -1.126024 4 O s 8 -1.118700 1 C py
10 -1.108232 1 C s 28 -1.014235 1 C dyz
Vector 101 Occ=0.000000D+00 E= 3.776458D+00
MO Center= 7.0D-01, 4.7D-01, -5.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.996950 1 C dxy 110 0.955600 6 H s
120 -0.778171 7 H s 31 0.766441 2 H s
127 -0.679742 7 H pz 124 0.670592 7 H pz
99 -0.652824 5 H s 12 0.638537 1 C py
28 0.619134 1 C dyz 67 -0.610055 3 N dyz
Vector 102 Occ=0.000000D+00 E= 3.793724D+00
MO Center= -2.7D-01, -2.1D-02, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.353497 1 C s 26 0.895647 1 C dxz
14 0.778317 1 C s 133 -0.773839 8 H py
120 -0.669944 7 H s 51 -0.544510 3 N py
114 -0.545089 6 H pz 11 -0.530080 1 C px
49 0.530723 3 N s 6 -0.502985 1 C s
Vector 103 Occ=0.000000D+00 E= 3.848201D+00
MO Center= 9.6D-01, 2.6D-01, -6.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.454068 3 N s 109 -1.921491 6 H s
78 -1.577386 4 O s 11 -1.268719 1 C px
10 1.243807 1 C s 50 -1.038857 3 N px
53 0.992264 3 N s 31 0.875048 2 H s
122 -0.839741 7 H px 99 -0.833521 5 H s
Vector 104 Occ=0.000000D+00 E= 3.878457D+00
MO Center= 7.6D-02, 3.3D-01, -4.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.447452 3 N s 119 -1.962580 7 H s
53 1.938409 3 N s 78 -1.066097 4 O s
10 0.993324 1 C s 11 -0.944351 1 C px
12 -0.926984 1 C py 51 -0.874947 3 N py
109 -0.867591 6 H s 116 0.859040 6 H py
Vector 105 Occ=0.000000D+00 E= 3.918328D+00
MO Center= 1.3D-01, -9.5D-02, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.699076 1 C s 14 1.167042 1 C s
24 -1.008797 1 C dxx 25 0.975639 1 C dxy
6 -0.735537 1 C s 110 -0.731384 6 H s
105 -0.713805 5 H px 26 0.710022 1 C dxz
102 0.608947 5 H px 132 0.578975 8 H px
Vector 106 Occ=0.000000D+00 E= 3.948135D+00
MO Center= 8.4D-01, 4.7D-01, -5.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.301964 7 H s 49 1.265784 3 N s
53 1.054014 3 N s 110 -0.885367 6 H s
26 -0.841608 1 C dxz 11 0.720754 1 C px
127 -0.707444 7 H pz 124 0.630488 7 H pz
48 -0.581369 3 N pz 29 -0.575814 1 C dzz
Vector 107 Occ=0.000000D+00 E= 3.969561D+00
MO Center= 3.8D-01, 2.0D-01, 4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.541895 1 C py 32 0.915002 2 H s
11 -0.832695 1 C px 106 -0.689992 5 H py
51 -0.676145 3 N py 13 0.643033 1 C pz
100 -0.621704 5 H s 110 -0.611199 6 H s
103 0.602211 5 H py 39 -0.586861 2 H pz
Vector 108 Occ=0.000000D+00 E= 4.021703D+00
MO Center= 6.0D-01, -1.6D-01, -2.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.604176 5 H s 8 -1.128224 1 C py
10 1.106915 1 C s 28 -1.076188 1 C dyz
6 -1.048950 1 C s 78 -0.884076 4 O s
12 -0.878553 1 C py 123 -0.765383 7 H py
31 -0.714163 2 H s 52 0.710034 3 N pz
Vector 109 Occ=0.000000D+00 E= 4.025736D+00
MO Center= 3.1D-01, 7.1D-01, -3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.684983 2 H s 11 -1.236120 1 C px
99 -1.075513 5 H s 7 -1.045652 1 C px
12 0.969242 1 C py 67 -0.862854 3 N dyz
6 -0.849768 1 C s 51 -0.829476 3 N py
52 0.812033 3 N pz 28 0.750513 1 C dyz
Vector 110 Occ=0.000000D+00 E= 4.090319D+00
MO Center= 6.0D-02, -3.4D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.807318 3 N s 119 0.683604 7 H s
129 -0.686306 8 H s 132 -0.633550 8 H px
14 -0.598924 1 C s 26 -0.545800 1 C dxz
81 -0.530393 4 O pz 82 -0.528384 4 O s
24 0.523691 1 C dxx 130 0.508202 8 H s
Vector 111 Occ=0.000000D+00 E= 4.112702D+00
MO Center= 2.0D-01, -4.2D-01, 5.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.417027 1 C px 10 -1.036515 1 C s
14 -1.023326 1 C s 109 -0.993823 6 H s
12 0.872774 1 C py 52 -0.854602 3 N pz
119 -0.847395 7 H s 6 0.782307 1 C s
34 0.786124 2 H px 105 -0.726238 5 H px
Vector 112 Occ=0.000000D+00 E= 4.179579D+00
MO Center= 1.1D-01, -3.8D-01, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.582966 1 C s 13 -1.646271 1 C pz
6 -1.516510 1 C s 29 -0.967203 1 C dzz
78 -0.906191 4 O s 39 0.877985 2 H pz
99 0.789240 5 H s 24 -0.741055 1 C dxx
36 -0.726699 2 H pz 130 -0.715937 8 H s
Vector 113 Occ=0.000000D+00 E= 4.245950D+00
MO Center= -6.9D-01, -4.7D-01, -4.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.970461 4 O s 130 -1.465163 8 H s
10 -1.066984 1 C s 49 0.993734 3 N s
14 0.895326 1 C s 96 -0.866625 4 O dyz
134 0.849876 8 H pz 97 -0.839005 4 O dzz
11 0.726581 1 C px 129 0.657349 8 H s
Vector 114 Occ=0.000000D+00 E= 4.370171D+00
MO Center= 4.4D-01, 2.4D-01, 4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.172283 1 C s 49 -1.534034 3 N s
53 -1.339858 3 N s 46 -1.085960 3 N px
14 1.063152 1 C s 45 0.999824 3 N s
66 0.836629 3 N dyy 68 0.808774 3 N dzz
100 -0.785144 5 H s 109 -0.784590 6 H s
Vector 115 Occ=0.000000D+00 E= 4.534464D+00
MO Center= 5.2D-01, 1.7D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.479827 7 H s 10 1.372742 1 C s
109 -1.336351 6 H s 45 1.200294 3 N s
48 -1.157080 3 N pz 14 -1.006678 1 C s
66 0.995526 3 N dyy 68 0.933275 3 N dzz
13 -0.774220 1 C pz 100 0.744612 5 H s
Vector 116 Occ=0.000000D+00 E= 4.930787D+00
MO Center= 7.6D-01, 3.8D-01, -4.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.190599 7 H s 109 2.079288 6 H s
47 -1.742742 3 N py 67 1.648992 3 N dyz
51 -1.088925 3 N py 68 1.006329 3 N dzz
65 -0.974062 3 N dxz 48 -0.874674 3 N pz
66 -0.873610 3 N dyy 46 0.854210 3 N px
Vector 117 Occ=0.000000D+00 E= 5.055751D+00
MO Center= -6.3D-01, -2.0D-01, -9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.157110 4 O py 72 -0.931040 4 O py
80 -0.791253 4 O py 67 -0.744777 3 N dyz
49 0.721003 3 N s 77 -0.720595 4 O pz
6 -0.685946 1 C s 10 0.670095 1 C s
61 0.665445 3 N dyz 81 0.618537 4 O pz
Vector 118 Occ=0.000000D+00 E= 5.077227D+00
MO Center= 6.2D-01, 3.6D-01, -1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.730094 3 N dxy 109 1.626051 6 H s
48 1.291031 3 N pz 67 -1.277046 3 N dyz
52 1.198760 3 N pz 78 1.138262 4 O s
6 -1.123112 1 C s 47 -1.115464 3 N py
119 1.091083 7 H s 51 -0.962230 3 N py
Vector 119 Occ=0.000000D+00 E= 5.144091D+00
MO Center= 1.0D+00, 6.4D-01, -3.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.067969 3 N s 59 1.631641 3 N dxz
6 -1.546121 1 C s 65 -1.528232 3 N dxz
52 1.435506 3 N pz 64 1.122045 3 N dxy
51 -1.082573 3 N py 68 -0.961732 3 N dzz
27 -0.940244 1 C dyy 109 0.885738 6 H s
Vector 120 Occ=0.000000D+00 E= 5.146951D+00
MO Center= 7.7D-01, 3.4D-01, 6.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.021884 6 H s 119 -1.999954 7 H s
67 1.831033 3 N dyz 51 -1.436796 3 N py
31 -1.353195 2 H s 99 1.240587 5 H s
47 -1.140940 3 N py 64 1.142287 3 N dxy
8 -0.998339 1 C py 28 -0.937526 1 C dyz
Vector 121 Occ=0.000000D+00 E= 5.168436D+00
MO Center= 7.2D-01, 2.8D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.960990 1 C py 58 -0.849763 3 N dxy
65 0.848829 3 N dxz 66 0.793661 3 N dyy
57 0.680299 3 N dxx 63 -0.670353 3 N dxx
64 0.587795 3 N dxy 31 0.555193 2 H s
99 -0.555549 5 H s 35 0.547943 2 H py
Vector 122 Occ=0.000000D+00 E= 5.229532D+00
MO Center= 5.1D-01, 3.7D-01, -6.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.376954 3 N s 119 -1.172845 7 H s
61 0.842996 3 N dyz 48 -0.825266 3 N pz
9 -0.798219 1 C pz 63 -0.793868 3 N dxx
28 -0.723088 1 C dyz 64 -0.720132 3 N dxy
68 0.720374 3 N dzz 7 0.686835 1 C px
Vector 123 Occ=0.000000D+00 E= 5.436910D+00
MO Center= -1.9D-01, -3.1D-02, -8.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.261465 1 C s 75 1.258582 4 O px
71 -0.921307 4 O px 58 0.801351 3 N dxy
49 0.720170 3 N s 9 0.698203 1 C pz
82 -0.663482 4 O s 52 -0.659829 3 N pz
120 -0.611197 7 H s 7 0.539756 1 C px
Vector 124 Occ=0.000000D+00 E= 5.654419D+00
MO Center= 2.2D-01, 2.3D-01, -2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.448755 3 N s 58 1.115440 3 N dxy
75 -1.030454 4 O px 53 0.848247 3 N s
7 -0.781204 1 C px 71 0.704253 4 O px
64 -0.670368 3 N dxy 10 -0.658893 1 C s
119 -0.625036 7 H s 26 0.607583 1 C dxz
Vector 125 Occ=0.000000D+00 E= 5.920248D+00
MO Center= 8.4D-01, 6.1D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.099775 3 N dyz 47 -0.682321 3 N py
62 0.631162 3 N dzz 124 -0.633473 7 H pz
59 -0.612396 3 N dxz 113 -0.587208 6 H py
60 -0.547617 3 N dyy 129 0.538340 8 H s
120 0.533654 7 H s 110 -0.492520 6 H s
Vector 126 Occ=0.000000D+00 E= 5.980210D+00
MO Center= -9.0D-01, -4.3D-01, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.603012 4 O pz 129 1.560870 8 H s
96 -1.134358 4 O dyz 76 1.018498 4 O py
73 -0.962596 4 O pz 97 -0.847449 4 O dzz
134 0.719054 8 H pz 10 -0.689698 1 C s
72 -0.611805 4 O py 7 0.555200 1 C px
Vector 127 Occ=0.000000D+00 E= 6.933451D+00
MO Center= -1.2D+00, -4.5D-01, -2.5D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -0.874244 4 O dzz 89 0.856292 4 O dyy
90 0.853991 4 O dyz 97 0.559456 4 O dzz
95 -0.521283 4 O dyy 96 -0.515372 4 O dyz
14 -0.504519 1 C s 53 0.490666 3 N s
49 -0.442866 3 N s 87 -0.419587 4 O dxy
Vector 128 Occ=0.000000D+00 E= 7.048943D+00
MO Center= -1.1D+00, -4.4D-01, -2.1D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.659173 4 O dxy 93 -1.155216 4 O dxy
88 -1.008442 4 O dxz 49 0.909903 3 N s
94 0.684915 4 O dxz 10 0.662276 1 C s
14 0.619591 1 C s 119 -0.558771 7 H s
27 -0.520715 1 C dyy 25 -0.498849 1 C dxy
Vector 129 Occ=0.000000D+00 E= 7.091890D+00
MO Center= -1.1D+00, -4.5D-01, -2.8D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.882078 4 O s 49 -1.292931 3 N s
129 -1.164487 8 H s 88 1.073685 4 O dxz
10 0.887032 1 C s 79 0.854925 4 O px
86 -0.800202 4 O dxx 94 -0.750494 4 O dxz
87 0.707884 4 O dxy 81 -0.689799 4 O pz
Vector 130 Occ=0.000000D+00 E= 7.266267D+00
MO Center= -1.1D+00, -4.5D-01, -3.2D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.350951 4 O s 6 -1.344989 1 C s
88 -1.225836 4 O dxz 90 -1.206643 4 O dyz
94 1.195012 4 O dxz 79 1.184789 4 O px
53 -1.104822 3 N s 24 -0.962282 1 C dxx
96 0.864307 4 O dyz 129 -0.795226 8 H s
Vector 131 Occ=0.000000D+00 E= 7.486081D+00
MO Center= -1.2D+00, -4.5D-01, -3.0D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.976153 8 H s 81 1.442411 4 O pz
90 1.215810 4 O dyz 96 -1.133237 4 O dyz
80 0.922101 4 O py 10 -0.896962 1 C s
78 -0.835145 4 O s 137 0.827605 8 H pz
86 -0.796514 4 O dxx 92 0.793435 4 O dxx
Vector 132 Occ=0.000000D+00 E= 8.812243D+00
MO Center= 1.3D-01, -1.7D-01, 5.1D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.792825 1 C s 6 5.823462 1 C s
18 -3.203815 1 C dxx 21 -3.210733 1 C dyy
23 -3.211226 1 C dzz 24 -2.999335 1 C dxx
27 -2.992384 1 C dyy 29 -2.951337 1 C dzz
14 2.120302 1 C s 2 -1.814946 1 C s
Vector 133 Occ=0.000000D+00 E= 1.278654D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.944300 3 N s 49 5.511418 3 N s
57 -3.246628 3 N dxx 60 -3.211686 3 N dyy
62 -3.216123 3 N dzz 66 -2.573873 3 N dyy
68 -2.573119 3 N dzz 63 -2.500761 3 N dxx
53 -2.051831 3 N s 14 1.856674 1 C s
Vector 134 Occ=0.000000D+00 E= 1.766539D+01
MO Center= -1.2D+00, -4.4D-01, -1.6D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.901574 4 O s 78 5.393753 4 O s
86 -3.313010 4 O dxx 89 -3.314569 4 O dyy
91 -3.301041 4 O dzz 92 -2.619492 4 O dxx
95 -2.592243 4 O dyy 97 -2.594297 4 O dzz
82 -2.411453 4 O s 14 2.049028 1 C s
Vector 135 Occ=0.000000D+00 E= 3.541998D+01
MO Center= 1.4D-01, -1.6D-01, 5.1D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.641672 1 C s 6 5.219489 1 C s
2 -4.561874 1 C s 27 -3.190432 1 C dyy
29 -3.191121 1 C dzz 24 -3.132906 1 C dxx
21 -2.807484 1 C dyy 18 -2.790719 1 C dxx
23 -2.804547 1 C dzz 1 2.551305 1 C s
Vector 136 Occ=0.000000D+00 E= 5.057516D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.188646 3 N s 45 5.267471 3 N s
41 -4.439553 3 N s 66 -2.720495 3 N dyy
68 -2.723477 3 N dzz 63 -2.657678 3 N dxx
40 2.636461 3 N s 53 -2.622636 3 N s
57 -2.593324 3 N dxx 60 -2.557950 3 N dyy
Vector 137 Occ=0.000000D+00 E= 6.685142D+01
MO Center= -1.2D+00, -4.5D-01, -1.7D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.448313 4 O s 78 5.261943 4 O s
70 -4.317064 4 O s 69 2.708300 4 O s
82 -2.570495 4 O s 92 -2.348168 4 O dxx
86 -2.323296 4 O dxx 89 -2.328035 4 O dyy
91 -2.318276 4 O dzz 97 -2.322135 4 O dzz
center of mass
--------------
x = -0.06051528 y = -0.01359691 z = 0.03297780
moments of inertia (a.u.)
------------------
83.164688890396 -65.537678436820 13.206332618588
-65.537678436820 175.281482649948 14.822615981181
13.206332618588 14.822615981181 190.293284596444
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.244985 0.205254 0.205254 -0.165522
1 0 1 0 -0.197013 0.061633 0.061633 -0.320280
1 0 0 1 -0.559760 -0.487065 -0.487065 0.414370
2 2 0 0 -18.691728 -47.765424 -47.765424 76.839120
2 1 1 0 -0.997403 -18.118612 -18.118612 35.239820
2 1 0 1 -0.119467 3.718756 3.718756 -7.556979
2 0 2 0 -12.936106 -22.826141 -22.826141 32.716177
2 0 1 1 0.796957 4.566406 4.566406 -8.335854
2 0 0 2 -12.304041 -19.115318 -19.115318 25.926594
Line search:
step= 1.00 grad=-4.7D-05 hess= 9.5D-06 energy= -171.152238 mode=downhill
new step= 2.47 predicted energy= -171.152259
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.13601924 -0.16452141 0.50110628
2 H 1.0000 0.65305599 -1.09286420 0.75372483
3 N 7.0000 1.00629145 0.63154005 -0.32013733
4 O 8.0000 -1.16806832 -0.44918713 -0.02210729
5 H 1.0000 -0.06373547 0.37707718 1.42299176
6 H 1.0000 0.58430577 1.52202385 -0.55158630
7 H 1.0000 1.25932887 0.16774509 -1.18361307
8 H 1.0000 -1.07599368 -0.97209573 -0.82421811
Atomic Mass
-----------
C 12.000000
H 1.007825
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 82.0163459417
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2408068722 -0.2984991392 0.3895049331
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
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 : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 125.4
Time prior to 1st pass: 125.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255214
Stack Space remaining (MW): 62.26 62258252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -171.1522165712 -2.53D+02 1.20D-04 2.71D-04 127.4
d= 0,ls=0.0,diis 2 -171.1522583682 -4.18D-05 1.84D-05 1.74D-06 129.2
d= 0,ls=0.0,diis 3 -171.1522587406 -3.72D-07 3.27D-06 1.44D-07 131.1
Total DFT energy = -171.152258740607
One electron energy = -394.843031837354
Coulomb energy = 164.498373680762
Exchange-Corr. energy = -22.823946525669
Nuclear repulsion energy = 82.016345941654
Numeric. integr. density = 25.999999326774
Total iterative time = 5.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913152D+01
MO Center= -1.2D+00, -4.5D-01, -2.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.552675 4 O s 70 0.463462 4 O s
78 0.029062 4 O s
Vector 2 Occ=2.000000D+00 E=-1.431177D+01
MO Center= 1.0D+00, 6.3D-01, -3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.559142 3 N s 41 0.457604 3 N s
49 0.039797 3 N s
Vector 3 Occ=2.000000D+00 E=-1.024780D+01
MO Center= 1.4D-01, -1.6D-01, 5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565328 1 C s 2 0.453184 1 C s
10 0.072764 1 C s 6 0.027939 1 C s
Vector 4 Occ=2.000000D+00 E=-1.029700D+00
MO Center= -8.5D-01, -4.4D-01, -6.3D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.502069 4 O s 78 0.308283 4 O s
70 -0.168130 4 O s 6 0.165729 1 C s
69 -0.109124 4 O s 128 0.090104 8 H s
45 0.087973 3 N s 75 0.069655 4 O px
2 -0.066247 1 C s 129 0.062550 8 H s
Vector 5 Occ=2.000000D+00 E=-8.874438D-01
MO Center= 6.6D-01, 4.4D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.461556 3 N s 49 0.211230 3 N s
74 -0.168150 4 O s 6 0.163109 1 C s
41 -0.159002 3 N s 40 -0.104424 3 N s
78 -0.103129 4 O s 108 0.080950 6 H s
118 0.081348 7 H s 119 0.076184 7 H s
Vector 6 Occ=2.000000D+00 E=-6.675110D-01
MO Center= 8.0D-02, -7.7D-02, 2.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388265 1 C s 45 -0.156220 3 N s
10 0.141182 1 C s 2 -0.133246 1 C s
77 0.116677 4 O pz 74 -0.110734 4 O s
48 0.107174 3 N pz 99 0.102107 5 H s
49 -0.097537 3 N s 31 0.096282 2 H s
Vector 7 Occ=2.000000D+00 E=-5.373667D-01
MO Center= 1.2D-01, 1.7D-02, -3.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.188492 3 N py 7 -0.164902 1 C px
77 0.146536 4 O pz 109 0.143688 6 H s
43 0.132435 3 N py 76 0.125670 4 O py
129 -0.119712 8 H s 3 -0.113961 1 C px
31 -0.107051 2 H s 108 0.105754 6 H s
Vector 8 Occ=2.000000D+00 E=-5.028560D-01
MO Center= 2.7D-01, 1.2D-01, -2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.202740 3 N pz 119 -0.187298 7 H s
77 -0.171174 4 O pz 44 0.141087 3 N pz
118 -0.132481 7 H s 8 0.130783 1 C py
7 0.126140 1 C px 73 -0.117642 4 O pz
129 0.117679 8 H s 52 0.115842 3 N pz
Vector 9 Occ=2.000000D+00 E=-4.507679D-01
MO Center= 1.9D-01, -5.8D-03, 2.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.227918 1 C pz 47 0.166366 3 N py
5 0.160216 1 C pz 76 -0.140266 4 O py
8 -0.124793 1 C py 31 0.125269 2 H s
51 0.115723 3 N py 43 0.113400 3 N py
13 0.112794 1 C pz 80 -0.112406 4 O py
Vector 10 Occ=2.000000D+00 E=-4.230930D-01
MO Center= -2.0D-01, -8.0D-03, 8.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.230943 4 O px 79 0.185064 4 O px
78 -0.168296 4 O s 71 0.158579 4 O px
8 -0.152341 1 C py 47 0.148787 3 N py
109 0.141705 6 H s 74 -0.127628 4 O s
99 -0.123113 5 H s 9 -0.114698 1 C pz
Vector 11 Occ=2.000000D+00 E=-3.574682D-01
MO Center= -3.9D-01, -1.6D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.211147 4 O s 77 0.202893 4 O pz
99 -0.190182 5 H s 75 -0.166495 4 O px
81 0.157794 4 O pz 74 0.152969 4 O s
129 -0.144210 8 H s 73 0.141947 4 O pz
79 -0.140234 4 O px 98 -0.130870 5 H s
Vector 12 Occ=2.000000D+00 E=-3.017782D-01
MO Center= -5.8D-01, -3.1D-01, 2.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.310774 4 O py 80 0.286019 4 O py
72 0.214773 4 O py 77 -0.163267 4 O pz
81 -0.154387 4 O pz 31 0.145444 2 H s
32 0.116493 2 H s 45 -0.116938 3 N s
73 -0.111947 4 O pz 75 -0.110090 4 O px
Vector 13 Occ=2.000000D+00 E=-2.645381D-01
MO Center= 5.9D-01, 3.8D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.301800 3 N px 50 0.282080 3 N px
42 0.206465 3 N px 49 0.185228 3 N s
48 0.156527 3 N pz 76 0.154249 4 O py
80 0.146604 4 O py 75 0.139703 4 O px
52 0.132870 3 N pz 79 0.124515 4 O px
Vector 14 Occ=0.000000D+00 E=-1.871538D-02
MO Center= 2.5D-01, -5.4D-01, -1.3D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.915074 1 C s 121 -0.883352 7 H s
33 -0.762307 2 H s 131 -0.757426 8 H s
101 -0.638476 5 H s 10 0.597602 1 C s
56 -0.459788 3 N pz 111 -0.433939 6 H s
120 -0.399014 7 H s 130 -0.379918 8 H s
Vector 15 Occ=0.000000D+00 E= 1.163411D-02
MO Center= 1.8D-01, 5.8D-01, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.566483 6 H s 33 -1.372006 2 H s
53 -1.101910 3 N s 131 -0.959798 8 H s
14 0.511942 1 C s 16 -0.495418 1 C py
82 0.485414 4 O s 101 0.424743 5 H s
121 0.424365 7 H s 110 0.358311 6 H s
Vector 16 Occ=0.000000D+00 E= 1.590369D-02
MO Center= 2.9D-01, -1.8D-01, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.193049 1 C s 101 -2.565525 5 H s
33 -2.011400 2 H s 53 -0.916011 3 N s
121 0.865673 7 H s 82 -0.704611 4 O s
17 0.650167 1 C pz 131 0.636662 8 H s
10 0.426696 1 C s 100 -0.405282 5 H s
Vector 17 Occ=0.000000D+00 E= 2.470273D-02
MO Center= 4.9D-01, -3.8D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.921520 2 H s 121 1.798229 7 H s
111 -1.311526 6 H s 101 -1.252377 5 H s
131 -1.168614 8 H s 53 -0.734731 3 N s
16 0.696011 1 C py 82 0.458269 4 O s
55 0.348445 3 N py 120 0.307231 7 H s
Vector 18 Occ=0.000000D+00 E= 5.592314D-02
MO Center= 3.7D-01, 1.9D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.254768 5 H s 33 4.127610 2 H s
111 2.516988 6 H s 121 -1.925507 7 H s
14 -1.679481 1 C s 16 1.462555 1 C py
17 1.316538 1 C pz 15 -0.865699 1 C px
55 -0.849505 3 N py 53 0.790056 3 N s
Vector 19 Occ=0.000000D+00 E= 6.814941D-02
MO Center= 1.0D-01, -3.8D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.221771 1 C s 53 -5.701965 3 N s
17 -3.594438 1 C pz 82 -2.063286 4 O s
121 -1.852886 7 H s 131 -1.853611 8 H s
10 1.344000 1 C s 54 1.043997 3 N px
111 -0.860141 6 H s 16 0.822148 1 C py
Vector 20 Occ=0.000000D+00 E= 8.015603D-02
MO Center= 3.4D-02, -4.4D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.177596 1 C px 131 2.484946 8 H s
82 1.825106 4 O s 53 -1.614494 3 N s
121 -1.349364 7 H s 16 1.046552 1 C py
33 -0.948868 2 H s 56 -0.743998 3 N pz
10 -0.528508 1 C s 17 0.456296 1 C pz
Vector 21 Occ=0.000000D+00 E= 1.054990D-01
MO Center= -4.7D-02, 8.2D-03, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.782554 2 H s 16 5.221743 1 C py
101 -3.584948 5 H s 15 -2.063452 1 C px
14 -1.973610 1 C s 53 -1.587485 3 N s
111 -1.561445 6 H s 55 -1.422600 3 N py
130 -1.327222 8 H s 110 1.216883 6 H s
Vector 22 Occ=0.000000D+00 E= 1.149215D-01
MO Center= 5.8D-01, 5.7D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.540811 1 C s 101 -4.741435 5 H s
17 2.389270 1 C pz 82 -2.233711 4 O s
53 1.921642 3 N s 56 -1.753816 3 N pz
100 -1.446317 5 H s 16 1.388383 1 C py
120 -1.265065 7 H s 33 -1.144678 2 H s
Vector 23 Occ=0.000000D+00 E= 1.234736D-01
MO Center= 8.3D-01, 8.4D-02, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.324787 1 C s 101 -4.552507 5 H s
53 -4.330628 3 N s 10 2.874379 1 C s
33 -2.519055 2 H s 54 2.017894 3 N px
17 1.180951 1 C pz 100 -1.034567 5 H s
82 -0.980444 4 O s 16 0.965996 1 C py
Vector 24 Occ=0.000000D+00 E= 1.434728D-01
MO Center= 9.9D-01, 7.3D-01, -8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.480625 3 N s 14 -2.797966 1 C s
33 2.446653 2 H s 10 2.192462 1 C s
111 -2.186525 6 H s 121 -2.192372 7 H s
101 2.010956 5 H s 49 -1.903414 3 N s
56 -1.855017 3 N pz 55 1.112766 3 N py
Vector 25 Occ=0.000000D+00 E= 1.529262D-01
MO Center= -2.1D-01, -2.2D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.230669 7 H s 130 -1.900294 8 H s
49 -1.704994 3 N s 56 1.687390 3 N pz
53 -1.609595 3 N s 55 1.470008 3 N py
10 -1.444177 1 C s 131 1.307271 8 H s
101 -1.109272 5 H s 33 -1.069060 2 H s
Vector 26 Occ=0.000000D+00 E= 1.579516D-01
MO Center= 4.1D-01, -2.9D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.204456 2 H s 101 -2.139183 5 H s
130 1.797780 8 H s 121 1.758026 7 H s
111 -1.692873 6 H s 14 -1.351601 1 C s
16 1.311211 1 C py 55 1.154208 3 N py
53 1.067254 3 N s 100 0.980773 5 H s
Vector 27 Occ=0.000000D+00 E= 1.785476D-01
MO Center= 7.3D-01, 4.7D-01, 2.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.271902 6 H s 120 -2.409065 7 H s
55 -2.300821 3 N py 33 -2.182780 2 H s
101 1.949020 5 H s 16 -1.930118 1 C py
14 -1.700872 1 C s 100 1.567981 5 H s
54 1.113293 3 N px 32 -1.076979 2 H s
Vector 28 Occ=0.000000D+00 E= 1.952993D-01
MO Center= 4.7D-01, 4.8D-03, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.759781 2 H s 56 -2.572041 3 N pz
100 2.318198 5 H s 10 -2.211939 1 C s
120 -1.733407 7 H s 110 -1.539093 6 H s
121 -1.383407 7 H s 14 -1.246323 1 C s
16 1.210690 1 C py 15 1.182593 1 C px
Vector 29 Occ=0.000000D+00 E= 2.015390D-01
MO Center= 4.7D-01, 3.7D-01, 2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.195250 6 H s 101 -2.561612 5 H s
14 -2.367243 1 C s 121 -2.299373 7 H s
33 2.255146 2 H s 100 2.023628 5 H s
32 -1.703063 2 H s 55 -1.594028 3 N py
53 1.532533 3 N s 12 -1.043677 1 C py
Vector 30 Occ=0.000000D+00 E= 2.128247D-01
MO Center= -3.0D-01, 2.1D-02, -1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.363908 1 C s 54 1.850503 3 N px
83 1.853679 4 O px 121 -1.578210 7 H s
10 -1.376818 1 C s 101 -1.333540 5 H s
16 1.272083 1 C py 33 1.268451 2 H s
110 -1.237711 6 H s 78 1.169750 4 O s
Vector 31 Occ=0.000000D+00 E= 2.172673D-01
MO Center= -3.4D-01, -5.3D-01, -5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.284320 1 C s 130 -4.206444 8 H s
33 -3.941893 2 H s 17 -3.155846 1 C pz
32 -3.032043 2 H s 16 -2.826731 1 C py
101 2.826052 5 H s 49 2.185457 3 N s
15 2.022399 1 C px 120 -1.836557 7 H s
Vector 32 Occ=0.000000D+00 E= 2.437954D-01
MO Center= -6.1D-01, -3.0D-01, 5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 -4.814802 4 O s 14 4.629191 1 C s
10 3.890941 1 C s 110 -2.526013 6 H s
83 -2.484964 4 O px 130 2.309503 8 H s
131 -1.776731 8 H s 17 -1.759273 1 C pz
120 -1.425742 7 H s 53 1.283997 3 N s
Vector 33 Occ=0.000000D+00 E= 2.521604D-01
MO Center= 4.8D-01, 1.9D-02, 8.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -18.977803 3 N s 14 18.440955 1 C s
10 7.302317 1 C s 120 4.047008 7 H s
33 -3.311307 2 H s 110 3.290667 6 H s
82 -3.142121 4 O s 54 2.915272 3 N px
55 2.745716 3 N py 15 2.601245 1 C px
Vector 34 Occ=0.000000D+00 E= 2.625355D-01
MO Center= -6.4D-01, -4.7D-01, 5.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.871072 1 C s 53 -6.411371 3 N s
16 5.046717 1 C py 82 4.274041 4 O s
130 -2.994736 8 H s 101 -2.892463 5 H s
84 -2.715769 4 O py 56 -2.448490 3 N pz
33 2.252494 2 H s 83 1.606300 4 O px
Vector 35 Occ=0.000000D+00 E= 2.662424D-01
MO Center= -8.7D-01, -1.3D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.759301 3 N s 85 3.573193 4 O pz
130 3.534901 8 H s 82 -3.061304 4 O s
110 -2.509696 6 H s 15 2.341074 1 C px
100 -2.301594 5 H s 54 -2.105545 3 N px
33 -1.677681 2 H s 131 1.652219 8 H s
Vector 36 Occ=0.000000D+00 E= 2.978098D-01
MO Center= 1.1D-01, -5.9D-02, 4.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.298906 1 C s 53 -7.983000 3 N s
10 3.632026 1 C s 101 -2.844459 5 H s
33 -2.353565 2 H s 100 -2.273005 5 H s
32 -2.163730 2 H s 110 1.685283 6 H s
49 -1.598000 3 N s 130 -1.380329 8 H s
Vector 37 Occ=0.000000D+00 E= 3.365215D-01
MO Center= -7.4D-01, 2.7D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.841347 4 O s 14 -10.264385 1 C s
53 -4.410556 3 N s 10 -3.545309 1 C s
101 2.739456 5 H s 83 2.575478 4 O px
130 -2.546054 8 H s 120 2.436975 7 H s
78 -2.264631 4 O s 15 2.248425 1 C px
Vector 38 Occ=0.000000D+00 E= 4.335764D-01
MO Center= 1.4D-01, -1.4D-01, 9.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.031443 1 C s 16 3.500695 1 C py
14 3.053035 1 C s 101 -2.929828 5 H s
100 -2.878328 5 H s 33 1.920531 2 H s
32 1.898879 2 H s 53 -1.874787 3 N s
17 1.605818 1 C pz 6 -1.426428 1 C s
Vector 39 Occ=0.000000D+00 E= 4.694983D-01
MO Center= 3.8D-01, 4.4D-02, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.859387 1 C s 10 12.440047 1 C s
49 -4.873236 3 N s 82 -3.761108 4 O s
53 -3.626609 3 N s 6 -3.299991 1 C s
13 -3.263014 1 C pz 32 -2.976909 2 H s
56 -2.828499 3 N pz 101 -2.437224 5 H s
Vector 40 Occ=0.000000D+00 E= 5.023415D-01
MO Center= 6.5D-01, 1.0D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.202833 6 H s 120 -2.872242 7 H s
10 2.839541 1 C s 130 2.478627 8 H s
14 -2.440799 1 C s 55 -2.123665 3 N py
12 -1.862340 1 C py 33 1.827631 2 H s
82 -1.552772 4 O s 109 -1.483667 6 H s
Vector 41 Occ=0.000000D+00 E= 5.173958D-01
MO Center= -4.4D-01, -3.0D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.507283 8 H s 10 3.205465 1 C s
100 -2.931006 5 H s 12 2.868973 1 C py
82 -1.670015 4 O s 129 -1.615032 8 H s
53 -1.576394 3 N s 32 1.480253 2 H s
85 1.457301 4 O pz 6 -1.021918 1 C s
Vector 42 Occ=0.000000D+00 E= 5.440057D-01
MO Center= 4.6D-01, -3.6D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.954044 1 C s 14 7.962975 1 C s
53 -5.177093 3 N s 32 -4.206286 2 H s
82 -4.127210 4 O s 6 -3.983921 1 C s
100 -3.163929 5 H s 120 2.766116 7 H s
24 -2.115040 1 C dxx 29 -2.032033 1 C dzz
Vector 43 Occ=0.000000D+00 E= 5.509226D-01
MO Center= 5.2D-01, -2.4D-01, 6.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.326530 1 C s 53 -4.831171 3 N s
11 4.290100 1 C px 49 -3.229240 3 N s
78 2.527863 4 O s 82 2.371950 4 O s
6 -2.159454 1 C s 130 -1.966627 8 H s
17 -1.867053 1 C pz 55 1.492159 3 N py
Vector 44 Occ=0.000000D+00 E= 5.651610D-01
MO Center= 1.4D-01, -5.2D-02, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -2.434257 3 N s 10 2.338012 1 C s
110 2.255580 6 H s 12 2.147354 1 C py
32 2.065926 2 H s 33 -1.981000 2 H s
100 -1.954597 5 H s 101 1.817841 5 H s
11 -1.550273 1 C px 130 -1.432582 8 H s
Vector 45 Occ=0.000000D+00 E= 5.927372D-01
MO Center= 3.7D-01, 4.2D-01, -4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.110811 1 C s 10 5.125497 1 C s
49 5.106155 3 N s 120 -4.689391 7 H s
53 4.447394 3 N s 110 -4.407363 6 H s
82 -3.109043 4 O s 100 -2.262769 5 H s
56 -2.190725 3 N pz 13 1.980920 1 C pz
Vector 46 Occ=0.000000D+00 E= 6.093513D-01
MO Center= 1.0D-01, 6.5D-02, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.138748 1 C s 82 -4.713939 4 O s
11 -3.125020 1 C px 53 2.781246 3 N s
6 -2.196869 1 C s 83 -1.995614 4 O px
110 -1.832667 6 H s 78 -1.576278 4 O s
14 -1.452733 1 C s 27 -1.390021 1 C dyy
Vector 47 Occ=0.000000D+00 E= 6.383212D-01
MO Center= 4.6D-01, 3.2D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.028991 1 C s 53 -1.951614 3 N s
10 1.910273 1 C s 111 -1.667104 6 H s
51 -1.529170 3 N py 110 1.416206 6 H s
130 -1.380772 8 H s 82 1.058081 4 O s
120 -1.054935 7 H s 50 0.955863 3 N px
Vector 48 Occ=0.000000D+00 E= 6.526901D-01
MO Center= 3.9D-01, 1.8D-03, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -7.346710 3 N s 14 6.992023 1 C s
12 2.491687 1 C py 49 2.305990 3 N s
10 2.024565 1 C s 54 1.967952 3 N px
130 -1.834689 8 H s 109 -1.645281 6 H s
51 1.625390 3 N py 31 1.612492 2 H s
Vector 49 Occ=0.000000D+00 E= 6.670707D-01
MO Center= 3.4D-01, 3.4D-01, -5.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.480365 1 C s 82 -6.666409 4 O s
14 4.668083 1 C s 49 4.195043 3 N s
6 -2.850187 1 C s 11 -2.345386 1 C px
83 -2.319540 4 O px 29 -1.902056 1 C dzz
119 -1.448727 7 H s 27 -1.441370 1 C dyy
Vector 50 Occ=0.000000D+00 E= 6.958280D-01
MO Center= 2.6D-01, 1.2D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.145714 1 C s 53 -3.239364 3 N s
6 -3.112599 1 C s 27 -1.944389 1 C dyy
29 -1.666402 1 C dzz 52 1.560934 3 N pz
24 -1.501881 1 C dxx 54 1.267575 3 N px
120 1.158336 7 H s 110 1.117928 6 H s
Vector 51 Occ=0.000000D+00 E= 7.375100D-01
MO Center= -1.9D-01, -3.7D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.336118 1 C s 53 -6.330353 3 N s
14 6.084772 1 C s 6 -2.660052 1 C s
82 -2.096129 4 O s 49 1.717692 3 N s
29 -1.650350 1 C dzz 51 -1.486953 3 N py
55 1.480583 3 N py 24 -1.390395 1 C dxx
Vector 52 Occ=0.000000D+00 E= 7.577017D-01
MO Center= 1.4D+00, 9.6D-01, -3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.196990 3 N s 14 -4.605341 1 C s
10 -4.379595 1 C s 49 -3.558927 3 N s
45 1.776253 3 N s 51 -1.710677 3 N py
50 -1.624487 3 N px 52 1.497324 3 N pz
11 -1.327896 1 C px 32 1.216168 2 H s
Vector 53 Occ=0.000000D+00 E= 8.003318D-01
MO Center= 2.6D-01, 3.5D-02, 6.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -8.733677 3 N s 49 8.385539 3 N s
14 7.287100 1 C s 10 -3.226381 1 C s
45 -2.812382 3 N s 52 2.633655 3 N pz
78 2.449695 4 O s 120 1.687067 7 H s
15 1.649030 1 C px 68 -1.514003 3 N dzz
Vector 54 Occ=0.000000D+00 E= 8.452904D-01
MO Center= 1.1D-01, -2.4D-01, 8.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.752010 1 C s 53 6.471358 3 N s
49 -5.579279 3 N s 14 -3.891973 1 C s
51 2.560761 3 N py 82 -2.512307 4 O s
52 -2.149600 3 N pz 45 1.945882 3 N s
110 -1.942633 6 H s 6 -1.525586 1 C s
Vector 55 Occ=0.000000D+00 E= 8.472673D-01
MO Center= 5.9D-01, 2.7D-01, -2.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.315528 1 C s 49 -2.054905 3 N s
53 1.866166 3 N s 52 -1.304431 3 N pz
50 1.213880 3 N px 119 -1.084604 7 H s
109 0.911752 6 H s 12 0.883139 1 C py
51 -0.883950 3 N py 82 -0.830238 4 O s
Vector 56 Occ=0.000000D+00 E= 9.392180D-01
MO Center= 8.4D-02, 6.5D-02, -9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.176810 3 N s 78 5.442696 4 O s
82 -3.132497 4 O s 10 -2.737968 1 C s
50 -2.513508 3 N px 53 1.969160 3 N s
129 -1.901917 8 H s 12 -1.617128 1 C py
45 -1.488140 3 N s 81 -1.407643 4 O pz
Vector 57 Occ=0.000000D+00 E= 9.653166D-01
MO Center= -6.8D-02, 3.2D-02, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.943509 1 C s 49 -4.539382 3 N s
14 2.770696 1 C s 82 -2.527971 4 O s
50 2.327352 3 N px 81 -1.908095 4 O pz
129 -1.755000 8 H s 13 -1.666929 1 C pz
109 1.586269 6 H s 80 -1.550199 4 O py
Vector 58 Occ=0.000000D+00 E= 1.015034D+00
MO Center= 3.5D-01, 3.4D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.827432 1 C s 14 5.180120 1 C s
49 -4.942776 3 N s 82 -4.716099 4 O s
78 3.021968 4 O s 119 2.371207 7 H s
6 -2.329583 1 C s 13 -2.331508 1 C pz
52 1.897736 3 N pz 51 1.846512 3 N py
Vector 59 Occ=0.000000D+00 E= 1.026403D+00
MO Center= 2.0D-01, 1.3D-01, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.294092 1 C s 78 2.284528 4 O s
12 2.119319 1 C py 51 -2.129346 3 N py
10 1.694744 1 C s 109 1.681668 6 H s
82 -1.540307 4 O s 6 -1.512207 1 C s
49 -1.492021 3 N s 79 1.344889 4 O px
Vector 60 Occ=0.000000D+00 E= 1.040192D+00
MO Center= -8.7D-01, -2.0D-01, 3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.734126 4 O s 14 -5.006415 1 C s
49 -3.313367 3 N s 78 -2.487804 4 O s
11 2.465531 1 C px 79 1.602340 4 O px
53 -1.482934 3 N s 28 -1.416899 1 C dyz
74 1.379617 4 O s 13 -1.216906 1 C pz
Vector 61 Occ=0.000000D+00 E= 1.093100D+00
MO Center= -7.5D-01, -5.2D-01, 3.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.117574 4 O s 82 -2.481256 4 O s
81 1.803413 4 O pz 14 1.544911 1 C s
74 -1.517419 4 O s 11 1.248665 1 C px
10 -1.212830 1 C s 79 1.068829 4 O px
15 -0.976675 1 C px 45 0.847385 3 N s
Vector 62 Occ=0.000000D+00 E= 1.143439D+00
MO Center= -9.8D-02, -3.9D-02, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.831913 1 C px 14 -2.770572 1 C s
82 2.248076 4 O s 10 -1.913354 1 C s
16 -1.542328 1 C py 53 1.425064 3 N s
101 1.273143 5 H s 52 -1.194531 3 N pz
100 1.123112 5 H s 50 -1.059547 3 N px
Vector 63 Occ=0.000000D+00 E= 1.153158D+00
MO Center= -4.2D-01, -2.7D-02, 7.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.044473 4 O s 11 3.653874 1 C px
14 2.374540 1 C s 10 -2.149041 1 C s
79 2.035394 4 O px 53 -1.878102 3 N s
80 1.688261 4 O py 74 -1.481740 4 O s
26 -1.176586 1 C dxz 52 -0.840303 3 N pz
Vector 64 Occ=0.000000D+00 E= 1.158549D+00
MO Center= -1.1D-01, -7.3D-02, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.208568 1 C s 14 2.600163 1 C s
49 -2.575199 3 N s 31 2.488667 2 H s
12 2.097284 1 C py 33 -1.987018 2 H s
25 1.914297 1 C dxy 27 -1.832765 1 C dyy
16 -1.818663 1 C py 6 -1.799899 1 C s
Vector 65 Occ=0.000000D+00 E= 1.197856D+00
MO Center= -1.1D-01, -2.0D-01, 4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.823209 1 C s 78 -4.744175 4 O s
14 3.498841 1 C s 12 -2.869492 1 C py
99 2.769941 5 H s 13 -2.566601 1 C pz
129 2.563836 8 H s 82 -2.238121 4 O s
6 -2.008103 1 C s 101 -1.875332 5 H s
Vector 66 Occ=0.000000D+00 E= 1.223246D+00
MO Center= 3.6D-01, -3.7D-02, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.013168 1 C s 53 -2.758280 3 N s
10 2.189642 1 C s 12 2.057726 1 C py
52 -1.931000 3 N pz 25 1.920863 1 C dxy
100 -1.629152 5 H s 49 1.285628 3 N s
31 1.131388 2 H s 119 -1.037720 7 H s
Vector 67 Occ=0.000000D+00 E= 1.245682D+00
MO Center= 2.7D-01, -1.1D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.787262 3 N s 78 -2.994475 4 O s
49 2.932577 3 N s 11 -2.520794 1 C px
26 2.224919 1 C dxz 110 -2.181425 6 H s
14 -2.025454 1 C s 13 1.804174 1 C pz
119 -1.390542 7 H s 12 -1.124774 1 C py
Vector 68 Occ=0.000000D+00 E= 1.289046D+00
MO Center= 5.1D-01, -9.9D-02, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.687908 3 N s 53 3.268561 3 N s
13 3.010852 1 C pz 120 -2.616137 7 H s
82 -2.217996 4 O s 78 2.106064 4 O s
109 -2.012770 6 H s 52 -1.966794 3 N pz
14 -1.770947 1 C s 119 -1.617203 7 H s
Vector 69 Occ=0.000000D+00 E= 1.321412D+00
MO Center= -2.2D-01, -3.6D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.793512 4 O s 11 2.611434 1 C px
130 -2.164791 8 H s 78 2.003643 4 O s
53 -1.686299 3 N s 28 -1.460824 1 C dyz
13 1.389029 1 C pz 83 1.071296 4 O px
39 -0.935463 2 H pz 24 -0.897676 1 C dxx
Vector 70 Occ=0.000000D+00 E= 1.357999D+00
MO Center= 4.2D-01, 5.5D-01, -8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.185168 6 H s 49 2.026273 3 N s
82 -1.945194 4 O s 53 1.670460 3 N s
130 1.557898 8 H s 100 -1.522201 5 H s
13 1.342661 1 C pz 32 1.324690 2 H s
116 1.317911 6 H py 78 1.156498 4 O s
Vector 71 Occ=0.000000D+00 E= 1.410613D+00
MO Center= -5.9D-01, -6.2D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.640387 8 H s 78 -2.088108 4 O s
14 -1.980816 1 C s 10 -1.695000 1 C s
137 1.581346 8 H pz 32 1.360205 2 H s
12 1.245184 1 C py 28 -1.200164 1 C dyz
26 -1.175856 1 C dxz 85 0.893861 4 O pz
Vector 72 Occ=0.000000D+00 E= 1.419972D+00
MO Center= 2.0D-01, -1.1D-01, 5.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.439002 5 H s 12 -2.927039 1 C py
10 2.598610 1 C s 31 -2.439928 2 H s
29 -2.170711 1 C dzz 100 2.069927 5 H s
32 -2.001732 2 H s 107 -1.906423 5 H pz
28 -1.666998 1 C dyz 8 -1.573460 1 C py
Vector 73 Occ=0.000000D+00 E= 1.455041D+00
MO Center= 2.4D-01, -2.1D-01, 6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -5.806754 1 C s 6 5.766635 1 C s
31 -4.066063 2 H s 27 3.807975 1 C dyy
29 3.415604 1 C dzz 99 -3.307549 5 H s
13 2.652557 1 C pz 24 2.534932 1 C dxx
38 -2.357227 2 H py 107 1.915875 5 H pz
Vector 74 Occ=0.000000D+00 E= 1.525597D+00
MO Center= 6.6D-01, 3.2D-01, -3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.117732 1 C s 49 5.911955 3 N s
6 -3.381412 1 C s 120 -3.185618 7 H s
14 2.817651 1 C s 110 -2.789978 6 H s
29 -2.672717 1 C dzz 24 -2.231782 1 C dxx
53 2.162554 3 N s 82 -2.042117 4 O s
Vector 75 Occ=0.000000D+00 E= 1.534253D+00
MO Center= 1.1D-01, -6.1D-02, 5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.609725 1 C s 6 -6.882337 1 C s
14 6.240693 1 C s 24 -6.047638 1 C dxx
27 -5.705058 1 C dyy 53 -5.392466 3 N s
29 -5.276830 1 C dzz 82 -4.195401 4 O s
100 -2.333064 5 H s 32 -2.224991 2 H s
Vector 76 Occ=0.000000D+00 E= 1.638113D+00
MO Center= 4.8D-01, 4.0D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.824293 3 N s 109 -2.752518 6 H s
119 -2.563320 7 H s 65 -1.987207 3 N dxz
6 -1.410331 1 C s 14 1.226611 1 C s
127 -1.228176 7 H pz 82 -1.192503 4 O s
27 -1.114067 1 C dyy 31 1.076581 2 H s
Vector 77 Occ=0.000000D+00 E= 1.660751D+00
MO Center= 6.9D-01, 4.6D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.378947 1 C s 6 -2.837733 1 C s
14 2.785714 1 C s 29 -2.755186 1 C dzz
82 -2.093551 4 O s 99 1.950614 5 H s
67 1.858177 3 N dyz 78 -1.858095 4 O s
53 -1.807946 3 N s 13 -1.789160 1 C pz
Vector 78 Occ=0.000000D+00 E= 1.664457D+00
MO Center= 5.3D-01, 2.3D-01, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.600619 3 N s 28 -2.228963 1 C dyz
31 -1.812642 2 H s 51 -1.790288 3 N py
64 1.571488 3 N dxy 99 1.513623 5 H s
27 1.491046 1 C dyy 63 -1.487628 3 N dxx
119 -1.434053 7 H s 10 -1.423950 1 C s
Vector 79 Occ=0.000000D+00 E= 1.785582D+00
MO Center= 7.1D-01, 4.7D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.928953 7 H s 52 4.281204 3 N pz
10 -2.936046 1 C s 67 -2.634480 3 N dyz
49 2.403822 3 N s 50 -2.345825 3 N px
68 -1.783226 3 N dzz 127 1.778344 7 H pz
45 -1.662221 3 N s 11 -1.290611 1 C px
Vector 80 Occ=0.000000D+00 E= 1.818414D+00
MO Center= 5.7D-01, 3.1D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.137685 6 H s 51 -4.372343 3 N py
10 -3.608985 1 C s 64 2.551214 3 N dxy
116 -2.096232 6 H py 65 -1.660136 3 N dxz
49 1.587438 3 N s 52 1.581719 3 N pz
66 -1.476905 3 N dyy 12 -1.333463 1 C py
Vector 81 Occ=0.000000D+00 E= 1.898097D+00
MO Center= -6.1D-01, -1.9D-01, -9.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.828559 3 N s 14 1.741059 1 C s
119 -1.720744 7 H s 109 1.360825 6 H s
31 1.297137 2 H s 27 -1.165770 1 C dyy
49 1.139736 3 N s 51 -1.085326 3 N py
78 1.071622 4 O s 65 -0.962314 3 N dxz
Vector 82 Occ=0.000000D+00 E= 2.061147D+00
MO Center= -4.9D-01, -2.5D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.495967 4 O s 49 -2.540790 3 N s
109 2.443635 6 H s 10 2.064365 1 C s
129 -1.921125 8 H s 26 -1.732381 1 C dxz
79 1.620955 4 O px 6 -1.470916 1 C s
81 -1.432685 4 O pz 119 -1.373639 7 H s
Vector 83 Occ=0.000000D+00 E= 2.125685D+00
MO Center= -1.7D-01, -8.0D-02, 2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.836032 3 N s 14 2.182743 1 C s
25 -2.168902 1 C dxy 119 -1.552872 7 H s
63 -1.513985 3 N dxx 129 1.381516 8 H s
93 -1.342328 4 O dxy 81 1.219560 4 O pz
66 -1.189915 3 N dyy 94 1.079095 4 O dxz
Vector 84 Occ=0.000000D+00 E= 2.173328D+00
MO Center= 2.4D-01, 1.2D-01, 2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -5.165059 3 N s 49 4.824923 3 N s
119 3.410026 7 H s 68 -3.333593 3 N dzz
10 -3.209034 1 C s 14 2.963929 1 C s
78 2.943943 4 O s 66 -2.853030 3 N dyy
45 -2.807907 3 N s 63 -2.426976 3 N dxx
Vector 85 Occ=0.000000D+00 E= 2.230186D+00
MO Center= -3.5D-02, 6.7D-03, -5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.794648 4 O s 66 2.533283 3 N dyy
109 -2.530343 6 H s 68 2.409163 3 N dzz
24 -2.122104 1 C dxx 10 -2.018580 1 C s
79 1.886742 4 O px 119 -1.790107 7 H s
6 -1.762477 1 C s 45 1.746527 3 N s
Vector 86 Occ=0.000000D+00 E= 2.316928D+00
MO Center= -9.1D-01, -4.6D-01, -8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.442338 8 H s 78 7.157314 4 O s
81 -3.040685 4 O pz 137 -2.574672 8 H pz
80 -2.332650 4 O py 10 2.275850 1 C s
96 2.231000 4 O dyz 136 -1.693870 8 H py
24 -1.622339 1 C dxx 6 -1.613189 1 C s
Vector 87 Occ=0.000000D+00 E= 2.562397D+00
MO Center= -1.1D-01, -7.6D-02, 1.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.325598 5 H s 31 -2.030232 2 H s
109 -1.635445 6 H s 78 1.579304 4 O s
12 -1.513566 1 C py 10 1.223271 1 C s
14 1.167177 1 C s 81 -1.153210 4 O pz
119 1.148481 7 H s 13 -1.035403 1 C pz
Vector 88 Occ=0.000000D+00 E= 2.690908D+00
MO Center= -2.1D-01, -2.3D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.383153 1 C s 49 3.260247 3 N s
119 -2.003364 7 H s 82 -1.716813 4 O s
129 1.704157 8 H s 53 -1.627880 3 N s
78 1.627059 4 O s 92 -1.296536 4 O dxx
130 -1.001893 8 H s 99 -0.951493 5 H s
Vector 89 Occ=0.000000D+00 E= 2.812908D+00
MO Center= 3.0D-01, 5.9D-02, 3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.593867 1 C s 99 3.219985 5 H s
31 3.071203 2 H s 10 -2.932034 1 C s
109 2.567643 6 H s 119 2.040413 7 H s
78 1.784725 4 O s 52 1.557753 3 N pz
49 -1.364736 3 N s 6 -1.327078 1 C s
Vector 90 Occ=0.000000D+00 E= 2.844486D+00
MO Center= 5.1D-01, 2.9D-01, -7.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.404005 3 N s 53 -4.185901 3 N s
99 3.119635 5 H s 119 -3.091168 7 H s
109 -2.806796 6 H s 14 2.753513 1 C s
10 -2.723030 1 C s 31 2.428531 2 H s
6 -1.884648 1 C s 120 1.272589 7 H s
Vector 91 Occ=0.000000D+00 E= 2.926120D+00
MO Center= 4.2D-01, -1.3D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.623595 2 H s 99 -2.766140 5 H s
14 2.252420 1 C s 109 -1.845776 6 H s
12 1.801124 1 C py 49 1.774446 3 N s
119 1.437485 7 H s 11 -1.222533 1 C px
129 1.195345 8 H s 78 1.175219 4 O s
Vector 92 Occ=0.000000D+00 E= 3.143396D+00
MO Center= -5.6D-01, -2.1D-01, 2.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.351781 4 O s 82 -3.858376 4 O s
14 3.509801 1 C s 99 2.035138 5 H s
97 -1.993008 4 O dzz 95 -1.874109 4 O dyy
92 -1.607503 4 O dxx 130 1.277210 8 H s
101 -1.088916 5 H s 74 -0.963787 4 O s
Vector 93 Occ=0.000000D+00 E= 3.230515D+00
MO Center= 3.3D-01, -2.3D-01, 4.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.621040 1 C s 14 1.584911 1 C s
78 -1.484825 4 O s 53 -1.292554 3 N s
31 1.265613 2 H s 25 1.118463 1 C dxy
19 -0.966461 1 C dxy 12 0.839083 1 C py
27 -0.819641 1 C dyy 119 -0.776437 7 H s
Vector 94 Occ=0.000000D+00 E= 3.308958D+00
MO Center= -1.7D-01, -8.1D-02, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.792169 4 O s 82 -2.174756 4 O s
129 -1.645835 8 H s 97 -1.175476 4 O dzz
109 1.121565 6 H s 95 -1.114152 4 O dyy
22 -1.092597 1 C dyz 92 -1.067327 4 O dxx
28 1.039842 1 C dyz 53 0.874267 3 N s
Vector 95 Occ=0.000000D+00 E= 3.389668D+00
MO Center= 1.5D-01, -1.5D-01, 4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.889858 4 O s 49 3.574601 3 N s
11 -2.219128 1 C px 26 2.207039 1 C dxz
10 -1.752946 1 C s 7 -1.629046 1 C px
79 -1.357445 4 O px 12 -1.334576 1 C py
8 -1.162328 1 C py 25 -1.156906 1 C dxy
Vector 96 Occ=0.000000D+00 E= 3.423045D+00
MO Center= 1.2D-01, -1.2D-01, 4.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.875148 4 O s 49 -2.104946 3 N s
25 -1.622745 1 C dxy 11 1.256158 1 C px
26 -1.183779 1 C dxz 119 1.173342 7 H s
7 1.009963 1 C px 79 1.014917 4 O px
29 0.946152 1 C dzz 31 -0.932677 2 H s
Vector 97 Occ=0.000000D+00 E= 3.475529D+00
MO Center= 1.9D-01, -1.1D-01, 4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.634981 3 N s 78 -2.123194 4 O s
109 -1.381290 6 H s 24 1.358112 1 C dxx
50 -1.025352 3 N px 28 0.913117 1 C dyz
11 -0.886543 1 C px 29 -0.849473 1 C dzz
14 -0.819691 1 C s 18 -0.798520 1 C dxx
Vector 98 Occ=0.000000D+00 E= 3.521865D+00
MO Center= 2.5D-01, -6.8D-02, 3.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.133676 3 N s 10 -3.704630 1 C s
31 -3.109252 2 H s 99 -2.952132 5 H s
9 2.835596 1 C pz 13 2.730871 1 C pz
78 2.551658 4 O s 6 2.249635 1 C s
27 2.210871 1 C dyy 50 -1.897482 3 N px
Vector 99 Occ=0.000000D+00 E= 3.559588D+00
MO Center= 1.2D-01, -1.8D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.879731 2 H s 8 2.391193 1 C py
99 -2.349386 5 H s 28 1.877142 1 C dyz
7 -1.744060 1 C px 12 1.447664 1 C py
38 1.262392 2 H py 107 1.020549 5 H pz
27 -1.008556 1 C dyy 11 -0.958122 1 C px
Vector 100 Occ=0.000000D+00 E= 3.647910D+00
MO Center= -1.2D-01, -1.5D-01, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.933456 3 N s 79 -1.430755 4 O px
99 1.286894 5 H s 129 1.285912 8 H s
109 -1.175618 6 H s 9 -1.151051 1 C pz
10 -1.154003 1 C s 78 -1.108637 4 O s
8 -1.102959 1 C py 28 -0.993068 1 C dyz
Vector 101 Occ=0.000000D+00 E= 3.777202D+00
MO Center= 6.6D-01, 4.3D-01, -5.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.008599 1 C dxy 110 0.951452 6 H s
31 0.780888 2 H s 120 -0.741665 7 H s
12 0.668839 1 C py 124 0.662474 7 H pz
127 -0.652560 7 H pz 99 -0.620483 5 H s
67 -0.601296 3 N dyz 116 -0.593584 6 H py
Vector 102 Occ=0.000000D+00 E= 3.792698D+00
MO Center= -2.3D-01, 5.6D-03, -6.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.292325 1 C s 26 0.886694 1 C dxz
14 0.758168 1 C s 133 -0.754838 8 H py
120 -0.726893 7 H s 49 0.669380 3 N s
11 -0.558615 1 C px 51 -0.559588 3 N py
114 -0.551545 6 H pz 6 -0.488181 1 C s
Vector 103 Occ=0.000000D+00 E= 3.850659D+00
MO Center= 9.6D-01, 2.5D-01, -6.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.489742 3 N s 109 -1.919597 6 H s
78 -1.556856 4 O s 11 -1.279973 1 C px
10 1.216970 1 C s 50 -1.059872 3 N px
53 1.033899 3 N s 31 0.865377 2 H s
99 -0.861532 5 H s 122 -0.848070 7 H px
Vector 104 Occ=0.000000D+00 E= 3.877957D+00
MO Center= 8.4D-02, 3.6D-01, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.393660 3 N s 119 -1.969654 7 H s
53 1.916909 3 N s 78 -1.058469 4 O s
10 1.048987 1 C s 11 -0.929355 1 C px
12 -0.885965 1 C py 51 -0.890043 3 N py
116 0.872839 6 H py 110 -0.845450 6 H s
Vector 105 Occ=0.000000D+00 E= 3.916065D+00
MO Center= 1.4D-01, -9.7D-02, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.735435 1 C s 14 1.211156 1 C s
25 1.030530 1 C dxy 24 -1.022272 1 C dxx
6 -0.739160 1 C s 110 -0.729739 6 H s
26 0.719980 1 C dxz 105 -0.712483 5 H px
102 0.593546 5 H px 132 0.585761 8 H px
Vector 106 Occ=0.000000D+00 E= 3.946977D+00
MO Center= 8.3D-01, 4.7D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.255654 7 H s 49 -1.119123 3 N s
53 -0.952193 3 N s 26 0.880978 1 C dxz
110 0.850772 6 H s 11 -0.781946 1 C px
127 0.681537 7 H pz 78 -0.640917 4 O s
124 -0.630423 7 H pz 29 0.570162 1 C dzz
Vector 107 Occ=0.000000D+00 E= 3.970517D+00
MO Center= 3.7D-01, 1.8D-01, 4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.507235 1 C py 32 0.897485 2 H s
11 -0.816478 1 C px 106 -0.692483 5 H py
51 -0.676917 3 N py 13 0.612994 1 C pz
103 0.601233 5 H py 100 -0.592468 5 H s
39 -0.585825 2 H pz 36 0.578300 2 H pz
Vector 108 Occ=0.000000D+00 E= 4.024165D+00
MO Center= 4.2D-01, -2.8D-01, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.856732 5 H s 8 -1.305162 1 C py
28 -1.272619 1 C dyz 31 -1.219315 2 H s
12 -1.152398 1 C py 10 0.895441 1 C s
78 -0.890336 4 O s 9 -0.739655 1 C pz
6 -0.734145 1 C s 123 -0.682386 7 H py
Vector 109 Occ=0.000000D+00 E= 4.027180D+00
MO Center= 5.0D-01, 8.4D-01, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.389657 2 H s 6 -1.112142 1 C s
11 -1.099483 1 C px 7 -1.050686 1 C px
52 0.988550 3 N pz 67 -0.927656 3 N dyz
24 -0.847878 1 C dxx 51 -0.824738 3 N py
10 0.814788 1 C s 114 0.782565 6 H pz
Vector 110 Occ=0.000000D+00 E= 4.091659D+00
MO Center= 6.3D-02, -3.3D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.817040 3 N s 119 0.683475 7 H s
129 -0.680085 8 H s 14 -0.624356 1 C s
132 -0.622169 8 H px 26 -0.552552 1 C dxz
24 0.538167 1 C dxx 81 -0.529423 4 O pz
82 -0.513469 4 O s 103 0.511788 5 H py
Vector 111 Occ=0.000000D+00 E= 4.114776D+00
MO Center= 2.0D-01, -4.2D-01, 5.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.447206 1 C px 10 -1.033245 1 C s
14 -1.025860 1 C s 109 -0.989423 6 H s
12 0.887138 1 C py 52 -0.868527 3 N pz
119 -0.837636 7 H s 6 0.804094 1 C s
34 0.786068 2 H px 105 -0.724648 5 H px
Vector 112 Occ=0.000000D+00 E= 4.179946D+00
MO Center= 1.1D-01, -3.8D-01, 2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.484867 1 C s 13 -1.618619 1 C pz
6 -1.498821 1 C s 29 -0.961799 1 C dzz
78 -0.887545 4 O s 39 0.867616 2 H pz
99 0.806649 5 H s 24 -0.738251 1 C dxx
36 -0.717216 2 H pz 130 -0.719601 8 H s
Vector 113 Occ=0.000000D+00 E= 4.246157D+00
MO Center= -6.9D-01, -4.6D-01, -2.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.970605 4 O s 130 -1.457576 8 H s
10 -1.017813 1 C s 49 0.975985 3 N s
14 0.894463 1 C s 96 -0.868293 4 O dyz
134 0.839653 8 H pz 97 -0.834090 4 O dzz
11 0.743615 1 C px 129 0.651021 8 H s
Vector 114 Occ=0.000000D+00 E= 4.365906D+00
MO Center= 4.5D-01, 2.5D-01, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.205864 1 C s 49 -1.514461 3 N s
53 -1.351890 3 N s 46 -1.088064 3 N px
14 1.079383 1 C s 45 1.016994 3 N s
66 0.850285 3 N dyy 68 0.819924 3 N dzz
109 -0.822524 6 H s 100 -0.779495 5 H s
Vector 115 Occ=0.000000D+00 E= 4.531421D+00
MO Center= 5.1D-01, 1.5D-01, 1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.471286 7 H s 109 1.328752 6 H s
10 -1.311562 1 C s 45 -1.181039 3 N s
48 1.158676 3 N pz 14 1.033466 1 C s
66 -0.981297 3 N dyy 68 -0.907341 3 N dzz
13 0.780708 1 C pz 100 -0.760962 5 H s
Vector 116 Occ=0.000000D+00 E= 4.932333D+00
MO Center= 7.6D-01, 3.7D-01, -3.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.179715 7 H s 109 2.067544 6 H s
47 -1.732389 3 N py 67 1.634404 3 N dyz
51 -1.083588 3 N py 65 -0.994562 3 N dxz
68 0.994989 3 N dzz 66 -0.874654 3 N dyy
46 0.861287 3 N px 48 -0.865300 3 N pz
Vector 117 Occ=0.000000D+00 E= 5.055774D+00
MO Center= -5.9D-01, -1.8D-01, -9.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.135983 4 O py 72 -0.914161 4 O py
67 -0.781836 3 N dyz 80 -0.774150 4 O py
6 -0.724842 1 C s 49 0.725443 3 N s
77 -0.720479 4 O pz 61 0.681386 3 N dyz
10 0.646255 1 C s 81 0.613993 4 O pz
Vector 118 Occ=0.000000D+00 E= 5.078196D+00
MO Center= 5.7D-01, 3.4D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.748411 3 N dxy 109 1.620117 6 H s
48 1.302013 3 N pz 67 -1.275466 3 N dyz
52 1.235421 3 N pz 78 1.159254 4 O s
6 -1.150096 1 C s 119 1.132225 7 H s
47 -1.106882 3 N py 51 -0.974046 3 N py
Vector 119 Occ=0.000000D+00 E= 5.142425D+00
MO Center= 1.0D+00, 6.4D-01, -3.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.086626 3 N s 59 1.591024 3 N dxz
65 -1.516240 3 N dxz 6 -1.492012 1 C s
52 1.327710 3 N pz 51 -1.177108 3 N py
64 1.168645 3 N dxy 109 0.984887 6 H s
68 -0.914997 3 N dzz 27 -0.878799 1 C dyy
Vector 120 Occ=0.000000D+00 E= 5.147967D+00
MO Center= 8.1D-01, 3.8D-01, 7.3D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.026345 7 H s 109 -1.972654 6 H s
67 -1.825567 3 N dyz 51 1.389831 3 N py
31 1.369704 2 H s 99 -1.141584 5 H s
47 1.105276 3 N py 64 -1.090781 3 N dxy
28 0.937840 1 C dyz 8 0.926250 1 C py
Vector 121 Occ=0.000000D+00 E= 5.168217D+00
MO Center= 7.0D-01, 2.5D-01, 1.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.007260 1 C py 65 0.837579 3 N dxz
66 0.820860 3 N dyy 58 -0.801053 3 N dxy
57 0.664384 3 N dxx 63 -0.658312 3 N dxx
31 0.629948 2 H s 99 -0.603900 5 H s
35 0.569367 2 H py 67 -0.559615 3 N dyz
Vector 122 Occ=0.000000D+00 E= 5.229282D+00
MO Center= 5.2D-01, 3.7D-01, -6.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.393504 3 N s 119 -1.197525 7 H s
61 0.846490 3 N dyz 48 -0.816190 3 N pz
9 -0.803495 1 C pz 63 -0.794030 3 N dxx
28 -0.729712 1 C dyz 68 0.731797 3 N dzz
64 -0.682419 3 N dxy 7 0.674304 1 C px
Vector 123 Occ=0.000000D+00 E= 5.439280D+00
MO Center= -2.0D-01, -3.4D-02, -8.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.246212 1 C s 75 1.263433 4 O px
71 -0.924167 4 O px 58 0.808631 3 N dxy
49 0.740780 3 N s 9 0.689906 1 C pz
82 -0.655821 4 O s 52 -0.648553 3 N pz
120 -0.603515 7 H s 7 0.556444 1 C px
Vector 124 Occ=0.000000D+00 E= 5.655092D+00
MO Center= 2.3D-01, 2.3D-01, -2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.442443 3 N s 58 1.119839 3 N dxy
75 -1.024833 4 O px 53 0.830650 3 N s
7 -0.788241 1 C px 71 0.700568 4 O px
64 -0.664486 3 N dxy 119 -0.643938 7 H s
10 -0.620229 1 C s 26 0.606804 1 C dxz
Vector 125 Occ=0.000000D+00 E= 5.920151D+00
MO Center= 8.4D-01, 6.1D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.094686 3 N dyz 47 -0.684065 3 N py
124 -0.630363 7 H pz 59 -0.627017 3 N dxz
62 0.625776 3 N dzz 113 -0.588895 6 H py
60 -0.550248 3 N dyy 129 0.542268 8 H s
120 0.534817 7 H s 110 -0.492939 6 H s
Vector 126 Occ=0.000000D+00 E= 5.979536D+00
MO Center= -9.0D-01, -4.3D-01, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.591343 4 O pz 129 1.556252 8 H s
96 -1.137931 4 O dyz 76 1.026612 4 O py
73 -0.956017 4 O pz 97 -0.836446 4 O dzz
134 0.713914 8 H pz 10 -0.673097 1 C s
72 -0.616959 4 O py 7 0.560151 1 C px
Vector 127 Occ=0.000000D+00 E= 6.933182D+00
MO Center= -1.2D+00, -4.5D-01, -2.2D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -0.876913 4 O dzz 89 0.865144 4 O dyy
90 0.826149 4 O dyz 97 0.561171 4 O dzz
95 -0.526264 4 O dyy 14 -0.499518 1 C s
96 -0.497549 4 O dyz 53 0.489882 3 N s
49 -0.439405 3 N s 87 -0.417927 4 O dxy
Vector 128 Occ=0.000000D+00 E= 7.048471D+00
MO Center= -1.1D+00, -4.4D-01, -1.9D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.638377 4 O dxy 93 -1.141111 4 O dxy
88 -1.036574 4 O dxz 49 0.876567 3 N s
94 0.704287 4 O dxz 10 0.640275 1 C s
14 0.606146 1 C s 119 -0.547033 7 H s
27 -0.505540 1 C dyy 25 -0.502655 1 C dxy
Vector 129 Occ=0.000000D+00 E= 7.091924D+00
MO Center= -1.1D+00, -4.5D-01, -2.5D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.881987 4 O s 49 -1.251578 3 N s
129 -1.165738 8 H s 88 1.052130 4 O dxz
10 0.909544 1 C s 79 0.850356 4 O px
86 -0.793976 4 O dxx 87 0.752736 4 O dxy
94 -0.736236 4 O dxz 81 -0.683950 4 O pz
Vector 130 Occ=0.000000D+00 E= 7.265921D+00
MO Center= -1.2D+00, -4.5D-01, -3.0D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.347655 4 O s 6 -1.345375 1 C s
88 -1.223938 4 O dxz 90 -1.210733 4 O dyz
94 1.191254 4 O dxz 79 1.183861 4 O px
53 -1.105731 3 N s 24 -0.971872 1 C dxx
96 0.866297 4 O dyz 129 -0.795828 8 H s
Vector 131 Occ=0.000000D+00 E= 7.485747D+00
MO Center= -1.2D+00, -4.5D-01, -2.7D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.969419 8 H s 81 1.432304 4 O pz
90 1.222163 4 O dyz 96 -1.140505 4 O dyz
80 0.929581 4 O py 10 -0.886209 1 C s
137 0.821683 8 H pz 78 -0.814101 4 O s
86 -0.801339 4 O dxx 92 0.796743 4 O dxx
Vector 132 Occ=0.000000D+00 E= 8.812527D+00
MO Center= 1.3D-01, -1.7D-01, 5.1D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.800738 1 C s 6 5.820984 1 C s
18 -3.203949 1 C dxx 21 -3.211015 1 C dyy
23 -3.211269 1 C dzz 24 -3.002491 1 C dxx
27 -2.992789 1 C dyy 29 -2.954237 1 C dzz
14 2.137875 1 C s 2 -1.815035 1 C s
Vector 133 Occ=0.000000D+00 E= 1.278671D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.941675 3 N s 49 5.512493 3 N s
57 -3.246582 3 N dxx 60 -3.211637 3 N dyy
62 -3.216317 3 N dzz 66 -2.575799 3 N dyy
68 -2.574966 3 N dzz 63 -2.502265 3 N dxx
53 -2.051351 3 N s 41 -1.861514 3 N s
Vector 134 Occ=0.000000D+00 E= 1.766513D+01
MO Center= -1.2D+00, -4.4D-01, -1.4D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.901535 4 O s 78 5.392231 4 O s
86 -3.313083 4 O dxx 89 -3.314342 4 O dyy
91 -3.301137 4 O dzz 92 -2.619070 4 O dxx
95 -2.592233 4 O dyy 97 -2.594677 4 O dzz
82 -2.409844 4 O s 14 2.040739 1 C s
Vector 135 Occ=0.000000D+00 E= 3.542306D+01
MO Center= 1.4D-01, -1.7D-01, 5.1D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.654365 1 C s 6 5.218100 1 C s
2 -4.562164 1 C s 27 -3.192431 1 C dyy
29 -3.192253 1 C dzz 24 -3.135068 1 C dxx
21 -2.807786 1 C dyy 23 -2.805027 1 C dzz
18 -2.790468 1 C dxx 1 2.551377 1 C s
Vector 136 Occ=0.000000D+00 E= 5.057736D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.188755 3 N s 45 5.264648 3 N s
41 -4.439773 3 N s 66 -2.723043 3 N dyy
68 -2.726092 3 N dzz 63 -2.659563 3 N dxx
40 2.636507 3 N s 53 -2.620532 3 N s
57 -2.593462 3 N dxx 60 -2.558097 3 N dyy
Vector 137 Occ=0.000000D+00 E= 6.684995D+01
MO Center= -1.2D+00, -4.5D-01, -1.5D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.448153 4 O s 78 5.259749 4 O s
70 -4.316950 4 O s 69 2.708274 4 O s
82 -2.569660 4 O s 92 -2.347889 4 O dxx
86 -2.323215 4 O dxx 89 -2.327787 4 O dyy
91 -2.318248 4 O dzz 97 -2.322208 4 O dzz
center of mass
--------------
x = -0.06396568 y = -0.01259751 z = 0.03178142
moments of inertia (a.u.)
------------------
83.051711804888 -65.822029985946 13.505592407881
-65.822029985946 175.602458809638 14.942883702020
13.505592407881 14.942883702020 191.093725094469
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -13.000000 26.000000
1 1 0 0 0.250476 0.245642 0.245642 -0.240807
1 0 1 0 -0.200341 0.049079 0.049079 -0.298499
1 0 0 1 -0.562743 -0.476124 -0.476124 0.389505
2 2 0 0 -18.638644 -47.940495 -47.940495 77.242345
2 1 1 0 -0.970772 -18.198905 -18.198905 35.427039
2 1 0 1 -0.130369 3.798685 3.798685 -7.727738
2 0 2 0 -12.915175 -22.874950 -22.874950 32.834725
2 0 1 1 0.790518 4.599233 4.599233 -8.407948
2 0 0 2 -12.341912 -19.036607 -19.036607 25.731303
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C 0.257039 -0.310900 0.946954 -0.000356 -0.000436 -0.002133
2 H 1.234097 -2.065214 1.424333 0.000175 0.000487 0.001018
3 N 1.901615 1.193438 -0.604972 0.001113 -0.000521 0.000996
4 O -2.207329 -0.848841 -0.041777 -0.000029 -0.000802 0.001292
5 H -0.120443 0.712573 2.689065 -0.000427 0.000209 -0.000220
6 H 1.104178 2.876208 -1.042347 0.000189 0.000101 0.000065
7 H 2.379786 0.316992 -2.236704 -0.000580 0.000433 -0.000589
8 H -2.033333 -1.836995 -1.557546 -0.000084 0.000531 -0.000430
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 6.30 |
----------------------------------------
| WALL | 0.01 | 7.85 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -171.15225874 -5.8D-05 0.00079 0.00025 0.01253 0.03731 144.0
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.09223 -0.00010
2 Stretch 1 3 1.43719 0.00017
3 Stretch 1 4 1.43368 -0.00016
4 Stretch 1 5 1.08771 -0.00000
5 Stretch 3 6 1.01223 -0.00000
6 Stretch 3 7 1.01229 0.00016
7 Stretch 4 8 0.96192 0.00006
8 Bend 1 3 6 111.43820 0.00005
9 Bend 1 3 7 112.64407 0.00008
10 Bend 1 4 8 108.97670 0.00011
11 Bend 2 1 3 108.43955 -0.00016
12 Bend 2 1 4 110.25707 -0.00003
13 Bend 2 1 5 108.30782 -0.00009
14 Bend 3 1 4 116.88774 0.00079
15 Bend 3 1 5 108.64549 -0.00016
16 Bend 4 1 5 103.95314 -0.00041
17 Bend 6 3 7 108.19361 -0.00018
18 Torsion 2 1 3 6 -177.76286 0.00034
19 Torsion 2 1 3 7 60.41667 0.00047
20 Torsion 2 1 4 8 -61.22305 -0.00044
21 Torsion 3 1 4 8 63.19032 -0.00006
22 Torsion 4 1 3 6 56.90789 -0.00009
23 Torsion 4 1 3 7 -64.91258 0.00004
24 Torsion 5 1 3 6 -60.24868 0.00005
25 Torsion 5 1 3 7 177.93085 0.00019
26 Torsion 5 1 4 8 -177.11710 -0.00011
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
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 : 8
No. of electrons : 26
Alpha electrons : 13
Beta electrons : 13
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: 137
number of shells: 63
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid 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 11.0 434
H 0.35 45 13.0 434
N 0.65 49 12.0 434
O 0.60 49 11.0 434
Grid pruning is: on
Number of quadrature shells: 372
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C1H5N1O1 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 144.1
Time prior to 1st pass: 144.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255214
Stack Space remaining (MW): 62.26 62258252
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -171.1522745214 -2.53D+02 7.19D-05 8.21D-05 145.9
d= 0,ls=0.0,diis 2 -171.1522871102 -1.26D-05 1.07D-05 1.85D-06 148.2
d= 0,ls=0.0,diis 3 -171.1522870449 6.53D-08 6.14D-06 3.15D-06 150.5
Total DFT energy = -171.152287044877
One electron energy = -394.882107572207
Coulomb energy = 164.516476932544
Exchange-Corr. energy = -22.823846168491
Nuclear repulsion energy = 82.037189763277
Numeric. integr. density = 25.999999637346
Total iterative time = 6.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913156D+01
MO Center= -1.2D+00, -4.5D-01, -2.4D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.552675 4 O s 70 0.463462 4 O s
78 0.029058 4 O s
Vector 2 Occ=2.000000D+00 E=-1.431147D+01
MO Center= 1.0D+00, 6.3D-01, -3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.559142 3 N s 41 0.457602 3 N s
49 0.039804 3 N s
Vector 3 Occ=2.000000D+00 E=-1.024780D+01
MO Center= 1.4D-01, -1.6D-01, 5.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565328 1 C s 2 0.453184 1 C s
10 0.072818 1 C s 6 0.027934 1 C s
Vector 4 Occ=2.000000D+00 E=-1.029795D+00
MO Center= -8.5D-01, -4.4D-01, -6.4D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.501968 4 O s 78 0.308106 4 O s
70 -0.168095 4 O s 6 0.165758 1 C s
69 -0.109102 4 O s 128 0.090154 8 H s
45 0.088140 3 N s 75 0.069762 4 O px
2 -0.066259 1 C s 129 0.062606 8 H s
Vector 5 Occ=2.000000D+00 E=-8.872055D-01
MO Center= 6.6D-01, 4.4D-01, -3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.461482 3 N s 49 0.211559 3 N s
74 -0.168426 4 O s 6 0.163216 1 C s
41 -0.158994 3 N s 40 -0.104421 3 N s
78 -0.103394 4 O s 118 0.081314 7 H s
108 0.080882 6 H s 119 0.076018 7 H s
Vector 6 Occ=2.000000D+00 E=-6.673765D-01
MO Center= 8.2D-02, -7.6D-02, 2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.388394 1 C s 45 -0.156582 3 N s
10 0.141062 1 C s 2 -0.133272 1 C s
77 0.116432 4 O pz 74 -0.110710 4 O s
48 0.107087 3 N pz 99 0.102318 5 H s
49 -0.097959 3 N s 31 0.096380 2 H s
Vector 7 Occ=2.000000D+00 E=-5.375251D-01
MO Center= 1.2D-01, 2.1D-02, -6.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.188715 3 N py 7 -0.163578 1 C px
77 0.145165 4 O pz 109 0.144078 6 H s
43 0.132638 3 N py 76 0.125743 4 O py
129 -0.119095 8 H s 3 -0.113079 1 C px
31 -0.107353 2 H s 108 0.106030 6 H s
Vector 8 Occ=2.000000D+00 E=-5.027098D-01
MO Center= 2.6D-01, 1.1D-01, -2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.202318 3 N pz 119 -0.186958 7 H s
77 -0.172666 4 O pz 44 0.140793 3 N pz
118 -0.132237 7 H s 8 0.129144 1 C py
7 0.127646 1 C px 73 -0.118673 4 O pz
129 0.118966 8 H s 52 0.115505 3 N pz
Vector 9 Occ=2.000000D+00 E=-4.511087D-01
MO Center= 1.9D-01, -1.6D-03, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.228260 1 C pz 47 0.166490 3 N py
5 0.160433 1 C pz 76 -0.139547 4 O py
8 -0.124408 1 C py 31 0.124415 2 H s
51 0.115741 3 N py 13 0.112939 1 C pz
43 0.113497 3 N py 80 -0.111807 4 O py
Vector 10 Occ=2.000000D+00 E=-4.234047D-01
MO Center= -2.1D-01, -7.9D-03, 8.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.230690 4 O px 79 0.184710 4 O px
78 -0.168721 4 O s 71 0.158429 4 O px
8 -0.152952 1 C py 47 0.148384 3 N py
109 0.141609 6 H s 74 -0.128060 4 O s
99 -0.123119 5 H s 9 -0.114520 1 C pz
Vector 11 Occ=2.000000D+00 E=-3.572209D-01
MO Center= -3.9D-01, -1.6D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.210926 4 O s 77 0.201650 4 O pz
99 -0.189943 5 H s 75 -0.168173 4 O px
81 0.156898 4 O pz 74 0.152538 4 O s
129 -0.143941 8 H s 73 0.141084 4 O pz
79 -0.141536 4 O px 98 -0.130742 5 H s
Vector 12 Occ=2.000000D+00 E=-3.020329D-01
MO Center= -5.8D-01, -3.1D-01, 2.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.310516 4 O py 80 0.285672 4 O py
72 0.214595 4 O py 77 -0.165495 4 O pz
81 -0.156318 4 O pz 31 0.144535 2 H s
45 -0.117117 3 N s 32 0.115719 2 H s
73 -0.113479 4 O pz 75 -0.108203 4 O px
Vector 13 Occ=2.000000D+00 E=-2.640184D-01
MO Center= 5.9D-01, 3.8D-01, -1.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.301653 3 N px 50 0.282275 3 N px
42 0.206310 3 N px 49 0.183666 3 N s
48 0.157242 3 N pz 76 0.153550 4 O py
80 0.146075 4 O py 75 0.140223 4 O px
52 0.133858 3 N pz 79 0.125103 4 O px
Vector 14 Occ=0.000000D+00 E=-1.869390D-02
MO Center= 2.6D-01, -5.5D-01, -1.3D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.923697 1 C s 121 -0.882798 7 H s
33 -0.769405 2 H s 131 -0.757035 8 H s
101 -0.640277 5 H s 10 0.599589 1 C s
56 -0.459534 3 N pz 111 -0.431140 6 H s
120 -0.398684 7 H s 130 -0.382035 8 H s
Vector 15 Occ=0.000000D+00 E= 1.166775D-02
MO Center= 1.9D-01, 5.7D-01, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.565762 6 H s 33 -1.390195 2 H s
53 -1.103756 3 N s 131 -0.952167 8 H s
14 0.530870 1 C s 16 -0.497869 1 C py
82 0.478108 4 O s 121 0.431409 7 H s
101 0.417359 5 H s 110 0.356968 6 H s
Vector 16 Occ=0.000000D+00 E= 1.588904D-02
MO Center= 2.9D-01, -1.8D-01, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.187334 1 C s 101 -2.569111 5 H s
33 -2.002949 2 H s 53 -0.908266 3 N s
121 0.859874 7 H s 82 -0.708848 4 O s
17 0.650656 1 C pz 131 0.648264 8 H s
10 0.427852 1 C s 100 -0.405329 5 H s
Vector 17 Occ=0.000000D+00 E= 2.469308D-02
MO Center= 4.9D-01, -3.8D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.909373 2 H s 121 1.795483 7 H s
111 -1.309213 6 H s 101 -1.257386 5 H s
131 -1.170211 8 H s 53 -0.737278 3 N s
16 0.694465 1 C py 82 0.457710 4 O s
55 0.349370 3 N py 120 0.305910 7 H s
Vector 18 Occ=0.000000D+00 E= 5.592033D-02
MO Center= 3.7D-01, 1.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.253824 5 H s 33 4.139823 2 H s
111 2.514942 6 H s 121 -1.922247 7 H s
14 -1.697921 1 C s 16 1.463690 1 C py
17 1.324407 1 C pz 15 -0.861937 1 C px
55 -0.852200 3 N py 53 0.796476 3 N s
Vector 19 Occ=0.000000D+00 E= 6.809326D-02
MO Center= 1.0D-01, -3.8D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.211772 1 C s 53 -5.698653 3 N s
17 -3.598266 1 C pz 82 -2.056718 4 O s
121 -1.856667 7 H s 131 -1.855386 8 H s
10 1.337501 1 C s 54 1.039069 3 N px
111 -0.860576 6 H s 16 0.822558 1 C py
Vector 20 Occ=0.000000D+00 E= 8.010070D-02
MO Center= 3.1D-02, -4.4D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.172620 1 C px 131 2.489613 8 H s
82 1.827989 4 O s 53 -1.608143 3 N s
121 -1.349969 7 H s 16 1.045648 1 C py
33 -0.943873 2 H s 56 -0.743452 3 N pz
10 -0.530923 1 C s 17 0.459480 1 C pz
Vector 21 Occ=0.000000D+00 E= 1.054887D-01
MO Center= -4.8D-02, 1.8D-03, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 5.794990 2 H s 16 5.224073 1 C py
101 -3.583042 5 H s 15 -2.059237 1 C px
14 -1.996715 1 C s 53 -1.585471 3 N s
111 -1.554599 6 H s 55 -1.425526 3 N py
130 -1.329257 8 H s 110 1.219702 6 H s
Vector 22 Occ=0.000000D+00 E= 1.150933D-01
MO Center= 5.8D-01, 5.7D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.712016 1 C s 101 -4.802605 5 H s
17 2.409655 1 C pz 82 -2.247614 4 O s
53 1.842429 3 N s 56 -1.761805 3 N pz
100 -1.454720 5 H s 16 1.398374 1 C py
120 -1.266377 7 H s 33 -1.182847 2 H s
Vector 23 Occ=0.000000D+00 E= 1.235012D-01
MO Center= 8.4D-01, 8.7D-02, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.232104 1 C s 101 -4.507422 5 H s
53 -4.377947 3 N s 10 2.867956 1 C s
33 -2.511696 2 H s 54 2.030888 3 N px
17 1.156384 1 C pz 100 -1.025220 5 H s
16 0.948127 1 C py 82 -0.937814 4 O s
Vector 24 Occ=0.000000D+00 E= 1.435966D-01
MO Center= 9.9D-01, 7.3D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.448456 3 N s 14 -2.718738 1 C s
33 2.443817 2 H s 10 2.216279 1 C s
111 -2.189673 6 H s 121 -2.195681 7 H s
101 1.987050 5 H s 49 -1.904934 3 N s
56 -1.862729 3 N pz 55 1.106893 3 N py
Vector 25 Occ=0.000000D+00 E= 1.529512D-01
MO Center= -1.9D-01, -1.9D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.231188 7 H s 130 -1.849003 8 H s
49 -1.700370 3 N s 56 1.686492 3 N pz
53 -1.558117 3 N s 55 1.503136 3 N py
10 -1.466114 1 C s 131 1.298333 8 H s
101 -1.140635 5 H s 121 1.096174 7 H s
Vector 26 Occ=0.000000D+00 E= 1.579643D-01
MO Center= 4.0D-01, -3.1D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 3.217457 2 H s 101 -2.146221 5 H s
130 1.827492 8 H s 121 1.735524 7 H s
111 -1.681403 6 H s 16 1.334922 1 C py
14 -1.278619 1 C s 55 1.137663 3 N py
53 1.079920 3 N s 12 -0.963154 1 C py
Vector 27 Occ=0.000000D+00 E= 1.787882D-01
MO Center= 7.3D-01, 4.6D-01, 2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.299897 6 H s 120 -2.380232 7 H s
55 -2.316991 3 N py 33 -2.147506 2 H s
16 -1.938004 1 C py 101 1.921984 5 H s
14 -1.693126 1 C s 100 1.563970 5 H s
54 1.141577 3 N px 32 -1.120733 2 H s
Vector 28 Occ=0.000000D+00 E= 1.953107D-01
MO Center= 4.6D-01, 2.0D-02, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 2.722918 2 H s 56 -2.579716 3 N pz
100 2.355882 5 H s 10 -2.186371 1 C s
120 -1.753543 7 H s 110 -1.510320 6 H s
121 -1.431251 7 H s 16 1.210643 1 C py
14 -1.200366 1 C s 15 1.160177 1 C px
Vector 29 Occ=0.000000D+00 E= 2.015747D-01
MO Center= 4.8D-01, 3.6D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.185366 6 H s 101 -2.565227 5 H s
14 -2.330668 1 C s 121 -2.281836 7 H s
33 2.260640 2 H s 100 1.995245 5 H s
32 -1.735444 2 H s 55 -1.580209 3 N py
53 1.541526 3 N s 12 -1.051409 1 C py
Vector 30 Occ=0.000000D+00 E= 2.129423D-01
MO Center= -2.8D-01, 2.9D-02, -9.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.477374 1 C s 83 1.843376 4 O px
54 1.812845 3 N px 121 -1.560950 7 H s
10 -1.367705 1 C s 110 -1.305390 6 H s
101 -1.290653 5 H s 16 1.225930 1 C py
33 1.219507 2 H s 78 1.166133 4 O s
Vector 31 Occ=0.000000D+00 E= 2.168893D-01
MO Center= -3.6D-01, -5.3D-01, -5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.167085 1 C s 130 -4.216777 8 H s
33 -3.954484 2 H s 17 -3.183874 1 C pz
32 -2.991038 2 H s 101 2.881935 5 H s
16 -2.851506 1 C py 49 2.145328 3 N s
15 2.011851 1 C px 120 -1.811087 7 H s
Vector 32 Occ=0.000000D+00 E= 2.433125D-01
MO Center= -6.0D-01, -2.9D-01, 5.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.703843 4 O s 14 -4.015961 1 C s
10 -3.669184 1 C s 110 2.629215 6 H s
83 2.460632 4 O px 130 -2.258745 8 H s
53 -1.931930 3 N s 131 1.761932 8 H s
17 1.656679 1 C pz 120 1.541825 7 H s
Vector 33 Occ=0.000000D+00 E= 2.521340D-01
MO Center= 4.6D-01, 7.8D-03, 7.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -18.870799 3 N s 14 18.646316 1 C s
10 7.441042 1 C s 120 3.980466 7 H s
33 -3.368505 2 H s 82 -3.324580 4 O s
110 3.149830 6 H s 54 2.849015 3 N px
55 2.817408 3 N py 15 2.622902 1 C px
Vector 34 Occ=0.000000D+00 E= 2.626207D-01
MO Center= -6.3D-01, -4.6D-01, 5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.915981 1 C s 53 -6.222607 3 N s
16 5.009509 1 C py 82 4.127408 4 O s
101 -2.872438 5 H s 130 -2.814287 8 H s
84 -2.633153 4 O py 56 -2.482389 3 N pz
33 2.154155 2 H s 83 1.579923 4 O px
Vector 35 Occ=0.000000D+00 E= 2.661945D-01
MO Center= -8.7D-01, -1.4D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.214064 3 N s 130 3.680419 8 H s
85 3.565688 4 O pz 82 -3.288111 4 O s
110 -2.553893 6 H s 15 2.279775 1 C px
100 -2.222909 5 H s 54 -2.190122 3 N px
33 -1.812725 2 H s 84 1.641621 4 O py
Vector 36 Occ=0.000000D+00 E= 2.982924D-01
MO Center= 1.0D-01, -5.9D-02, 4.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.313210 1 C s 53 -7.937189 3 N s
10 3.590817 1 C s 101 -2.849581 5 H s
33 -2.358558 2 H s 100 -2.278631 5 H s
32 -2.170861 2 H s 110 1.658522 6 H s
49 -1.593444 3 N s 130 -1.432934 8 H s
Vector 37 Occ=0.000000D+00 E= 3.365144D-01
MO Center= -7.4D-01, 2.7D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.834571 4 O s 14 -10.248609 1 C s
53 -4.373685 3 N s 10 -3.549518 1 C s
101 2.744534 5 H s 83 2.575499 4 O px
130 -2.544810 8 H s 120 2.424862 7 H s
78 -2.264120 4 O s 15 2.250828 1 C px
Vector 38 Occ=0.000000D+00 E= 4.335393D-01
MO Center= 1.4D-01, -1.5D-01, 9.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.080800 1 C s 16 3.494182 1 C py
14 3.111940 1 C s 101 -2.944165 5 H s
100 -2.890772 5 H s 32 1.886785 2 H s
33 1.891984 2 H s 53 -1.885200 3 N s
17 1.631013 1 C pz 6 -1.440065 1 C s
Vector 39 Occ=0.000000D+00 E= 4.695281D-01
MO Center= 3.9D-01, 4.5D-02, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.868199 1 C s 10 12.417202 1 C s
49 -4.857600 3 N s 82 -3.742367 4 O s
53 -3.624387 3 N s 6 -3.293445 1 C s
13 -3.266425 1 C pz 32 -2.984082 2 H s
56 -2.829140 3 N pz 101 -2.427610 5 H s
Vector 40 Occ=0.000000D+00 E= 5.028706D-01
MO Center= 6.4D-01, 9.4D-02, -2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 3.210230 6 H s 10 2.922242 1 C s
120 -2.855509 7 H s 130 2.477758 8 H s
14 -2.403692 1 C s 55 -2.123422 3 N py
12 -1.870672 1 C py 33 1.829793 2 H s
82 -1.564555 4 O s 109 -1.483033 6 H s
Vector 41 Occ=0.000000D+00 E= 5.172959D-01
MO Center= -4.4D-01, -3.1D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.485943 8 H s 10 3.058350 1 C s
100 -2.910914 5 H s 12 2.876413 1 C py
129 -1.611931 8 H s 82 -1.597374 4 O s
32 1.518267 2 H s 53 -1.525804 3 N s
85 1.451379 4 O pz 6 -0.979513 1 C s
Vector 42 Occ=0.000000D+00 E= 5.441013D-01
MO Center= 4.5D-01, -3.3D-01, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.757377 1 C s 14 7.979084 1 C s
53 -5.119482 3 N s 32 -4.139810 2 H s
82 -4.158590 4 O s 6 -3.931160 1 C s
100 -3.225370 5 H s 120 2.792974 7 H s
24 -2.081730 1 C dxx 27 -1.989257 1 C dyy
Vector 43 Occ=0.000000D+00 E= 5.510478D-01
MO Center= 5.2D-01, -2.5D-01, 6.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.644527 1 C s 53 -4.965063 3 N s
11 4.256477 1 C px 49 -3.310490 3 N s
78 2.532393 4 O s 82 2.287526 4 O s
6 -2.243691 1 C s 130 -2.007089 8 H s
17 -1.889317 1 C pz 24 -1.516673 1 C dxx
Vector 44 Occ=0.000000D+00 E= 5.651990D-01
MO Center= 1.7D-01, -6.3D-02, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.436798 3 N s 110 -2.298536 6 H s
12 -2.140744 1 C py 32 -2.147429 2 H s
10 -1.988400 1 C s 33 1.967528 2 H s
100 1.863648 5 H s 101 -1.801517 5 H s
11 1.552695 1 C px 130 1.402153 8 H s
Vector 45 Occ=0.000000D+00 E= 5.918779D-01
MO Center= 3.5D-01, 4.1D-01, -3.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.116178 1 C s 10 5.303646 1 C s
49 5.033942 3 N s 120 -4.650712 7 H s
53 4.394427 3 N s 110 -4.349240 6 H s
82 -3.171973 4 O s 100 -2.295837 5 H s
56 -2.165562 3 N pz 13 1.988356 1 C pz
Vector 46 Occ=0.000000D+00 E= 6.106273D-01
MO Center= 9.2D-02, 6.2D-02, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.311652 1 C s 82 -4.749910 4 O s
11 -3.111922 1 C px 53 2.656283 3 N s
6 -2.254167 1 C s 83 -2.003544 4 O px
110 -1.775339 6 H s 78 -1.566674 4 O s
14 -1.420821 1 C s 27 -1.420278 1 C dyy
Vector 47 Occ=0.000000D+00 E= 6.380485D-01
MO Center= 4.6D-01, 3.2D-01, 5.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.063016 1 C s 10 1.997082 1 C s
53 -1.999060 3 N s 111 -1.666362 6 H s
51 -1.519162 3 N py 110 1.432568 6 H s
130 -1.389939 8 H s 120 -1.064652 7 H s
82 1.055477 4 O s 50 0.960955 3 N px
Vector 48 Occ=0.000000D+00 E= 6.527957D-01
MO Center= 3.9D-01, -9.3D-03, -3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -7.395972 3 N s 14 6.813699 1 C s
12 2.541498 1 C py 49 2.116895 3 N s
54 2.008691 3 N px 130 -1.904535 8 H s
10 1.775645 1 C s 51 1.680241 3 N py
109 -1.653099 6 H s 31 1.610378 2 H s
Vector 49 Occ=0.000000D+00 E= 6.675295D-01
MO Center= 3.5D-01, 3.7D-01, -6.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.442231 1 C s 82 -6.602305 4 O s
14 4.973985 1 C s 49 4.322006 3 N s
6 -2.833431 1 C s 11 -2.289563 1 C px
83 -2.291381 4 O px 29 -1.881765 1 C dzz
119 -1.499333 7 H s 27 -1.447099 1 C dyy
Vector 50 Occ=0.000000D+00 E= 6.951079D-01
MO Center= 2.4D-01, 1.1D-01, 2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.324183 1 C s 53 -3.289613 3 N s
6 -3.158310 1 C s 27 -1.959418 1 C dyy
29 -1.700096 1 C dzz 24 -1.522684 1 C dxx
52 1.498010 3 N pz 54 1.256357 3 N px
120 1.144271 7 H s 110 1.125570 6 H s
Vector 51 Occ=0.000000D+00 E= 7.377631D-01
MO Center= -1.9D-01, -3.6D-01, -3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.176124 1 C s 53 -6.223592 3 N s
14 6.007021 1 C s 6 -2.600044 1 C s
82 -2.063297 4 O s 49 1.703018 3 N s
29 -1.616601 1 C dzz 51 -1.501316 3 N py
55 1.480184 3 N py 24 -1.362505 1 C dxx
Vector 52 Occ=0.000000D+00 E= 7.580098D-01
MO Center= 1.4D+00, 9.6D-01, -3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.198784 3 N s 14 -4.614683 1 C s
10 -4.273932 1 C s 49 -3.551328 3 N s
45 1.778041 3 N s 51 -1.705226 3 N py
50 -1.630717 3 N px 52 1.482659 3 N pz
11 -1.335278 1 C px 32 1.216459 2 H s
Vector 53 Occ=0.000000D+00 E= 8.001846D-01
MO Center= 2.5D-01, 3.6D-02, 6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -8.703280 3 N s 49 8.424141 3 N s
14 7.304047 1 C s 10 -3.173950 1 C s
45 -2.817663 3 N s 52 2.643339 3 N pz
78 2.471169 4 O s 120 1.673382 7 H s
15 1.643584 1 C px 66 -1.507721 3 N dyy
Vector 54 Occ=0.000000D+00 E= 8.457512D-01
MO Center= 1.8D-01, -2.3D-01, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.361962 1 C s 53 6.057642 3 N s
49 -5.194779 3 N s 14 -3.682639 1 C s
51 2.671095 3 N py 82 -2.377416 4 O s
52 -1.901523 3 N pz 110 -1.869848 6 H s
45 1.813790 3 N s 109 -1.558746 6 H s
Vector 55 Occ=0.000000D+00 E= 8.470914D-01
MO Center= 5.2D-01, 2.6D-01, -7.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.405938 1 C s 49 -2.962444 3 N s
53 2.898394 3 N s 52 -1.638305 3 N pz
14 -1.375711 1 C s 82 -1.231533 4 O s
50 1.213874 3 N px 119 -1.109439 7 H s
120 -0.997344 7 H s 45 0.951429 3 N s
Vector 56 Occ=0.000000D+00 E= 9.392171D-01
MO Center= 8.2D-02, 6.2D-02, -9.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.114635 3 N s 78 5.438559 4 O s
82 -3.110003 4 O s 10 -2.747657 1 C s
50 -2.511248 3 N px 53 1.969456 3 N s
129 -1.896287 8 H s 12 -1.616004 1 C py
45 -1.476022 3 N s 13 1.397597 1 C pz
Vector 57 Occ=0.000000D+00 E= 9.649280D-01
MO Center= -7.2D-02, 3.1D-02, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.878393 1 C s 49 -4.435182 3 N s
14 2.763249 1 C s 82 -2.527922 4 O s
50 2.307341 3 N px 81 -1.915075 4 O pz
129 -1.766364 8 H s 13 -1.655717 1 C pz
109 1.584105 6 H s 80 -1.557021 4 O py
Vector 58 Occ=0.000000D+00 E= 1.015563D+00
MO Center= 3.6D-01, 3.4D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.832653 1 C s 14 5.111722 1 C s
49 -4.934448 3 N s 82 -4.644179 4 O s
78 2.925780 4 O s 119 2.375986 7 H s
13 -2.334044 1 C pz 6 -2.285765 1 C s
51 1.948348 3 N py 52 1.877560 3 N pz
Vector 59 Occ=0.000000D+00 E= 1.026586D+00
MO Center= 1.9D-01, 1.4D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.602406 1 C s 78 2.506316 4 O s
12 2.100216 1 C py 51 -2.094332 3 N py
10 1.967126 1 C s 82 -1.872696 4 O s
109 1.669857 6 H s 6 -1.617250 1 C s
49 -1.519257 3 N s 79 1.310924 4 O px
Vector 60 Occ=0.000000D+00 E= 1.040382D+00
MO Center= -8.8D-01, -2.0D-01, 3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.683160 4 O s 14 -4.924524 1 C s
49 -3.362186 3 N s 11 2.456094 1 C px
78 -2.436397 4 O s 79 1.629061 4 O px
53 -1.495657 3 N s 28 -1.425324 1 C dyz
74 1.361725 4 O s 13 -1.235602 1 C pz
Vector 61 Occ=0.000000D+00 E= 1.093242D+00
MO Center= -7.5D-01, -5.1D-01, 3.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.076242 4 O s 82 -2.465235 4 O s
81 1.793819 4 O pz 14 1.530207 1 C s
74 -1.501688 4 O s 11 1.213113 1 C px
10 -1.177282 1 C s 79 1.066284 4 O px
15 -0.964272 1 C px 45 0.848099 3 N s
Vector 62 Occ=0.000000D+00 E= 1.143612D+00
MO Center= -1.3D-01, -2.3D-02, 2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -2.816076 1 C s 11 2.648876 1 C px
82 2.268631 4 O s 16 -1.640985 1 C py
10 -1.599199 1 C s 53 1.458830 3 N s
101 1.355195 5 H s 52 -1.172596 3 N pz
100 1.111565 5 H s 50 -1.010712 3 N px
Vector 63 Occ=0.000000D+00 E= 1.153588D+00
MO Center= -3.9D-01, -3.1D-02, 8.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.998330 4 O s 11 3.657862 1 C px
14 2.396929 1 C s 79 2.075507 4 O px
10 -1.912796 1 C s 53 -1.867761 3 N s
80 1.631713 4 O py 74 -1.464726 4 O s
26 -1.207073 1 C dxz 52 -0.888772 3 N pz
Vector 64 Occ=0.000000D+00 E= 1.157756D+00
MO Center= -9.6D-02, -7.7D-02, 3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.363118 1 C s 14 2.567922 1 C s
49 -2.550260 3 N s 31 2.498173 2 H s
12 2.133183 1 C py 33 -1.967815 2 H s
11 -1.957675 1 C px 25 1.898682 1 C dxy
27 -1.842382 1 C dyy 6 -1.799289 1 C s
Vector 65 Occ=0.000000D+00 E= 1.198014D+00
MO Center= -1.1D-01, -1.9D-01, 4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.817252 1 C s 78 -4.785059 4 O s
14 3.437805 1 C s 12 -2.899894 1 C py
99 2.750148 5 H s 13 -2.553111 1 C pz
129 2.562487 8 H s 82 -2.242051 4 O s
6 -2.003136 1 C s 101 -1.857164 5 H s
Vector 66 Occ=0.000000D+00 E= 1.223929D+00
MO Center= 3.5D-01, -4.2D-02, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.113615 1 C s 53 -2.852951 3 N s
10 2.223638 1 C s 12 2.085268 1 C py
25 1.926981 1 C dxy 52 -1.914498 3 N pz
100 -1.611630 5 H s 49 1.168430 3 N s
31 1.157326 2 H s 29 -1.019656 1 C dzz
Vector 67 Occ=0.000000D+00 E= 1.245591D+00
MO Center= 2.8D-01, -1.1D-01, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 3.700833 3 N s 49 2.943511 3 N s
78 -2.942437 4 O s 11 -2.460867 1 C px
26 2.234014 1 C dxz 110 -2.179562 6 H s
14 -1.942417 1 C s 13 1.803892 1 C pz
119 -1.424405 7 H s 12 -1.070121 1 C py
Vector 68 Occ=0.000000D+00 E= 1.288816D+00
MO Center= 5.0D-01, -1.0D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.647521 3 N s 53 3.270617 3 N s
13 3.010651 1 C pz 120 -2.603348 7 H s
82 -2.242978 4 O s 78 2.091275 4 O s
109 -2.003235 6 H s 52 -1.954560 3 N pz
14 -1.800220 1 C s 119 -1.605517 7 H s
Vector 69 Occ=0.000000D+00 E= 1.321585D+00
MO Center= -2.3D-01, -3.7D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.791454 4 O s 11 2.624958 1 C px
130 -2.168373 8 H s 78 2.014942 4 O s
53 -1.715073 3 N s 28 -1.459520 1 C dyz
13 1.416265 1 C pz 83 1.074535 4 O px
39 -0.940351 2 H pz 24 -0.892112 1 C dxx
Vector 70 Occ=0.000000D+00 E= 1.358518D+00
MO Center= 4.2D-01, 5.5D-01, -8.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -2.189107 6 H s 49 2.009756 3 N s
82 -1.916316 4 O s 53 1.656319 3 N s
100 -1.549329 5 H s 130 1.555281 8 H s
13 1.359527 1 C pz 32 1.349361 2 H s
116 1.318308 6 H py 78 1.162068 4 O s
Vector 71 Occ=0.000000D+00 E= 1.411709D+00
MO Center= -5.8D-01, -6.2D-01, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.613622 8 H s 78 -2.124770 4 O s
14 -1.961463 1 C s 10 -1.713456 1 C s
137 1.581473 8 H pz 32 1.409591 2 H s
12 1.320085 1 C py 26 -1.181343 1 C dxz
28 -1.178346 1 C dyz 31 0.924467 2 H s
Vector 72 Occ=0.000000D+00 E= 1.420242D+00
MO Center= 1.9D-01, -1.0D-01, 5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.445359 5 H s 12 -2.878457 1 C py
10 2.543620 1 C s 31 -2.412252 2 H s
29 -2.168375 1 C dzz 100 2.046718 5 H s
32 -1.958470 2 H s 107 -1.910917 5 H pz
28 -1.685435 1 C dyz 8 -1.568376 1 C py
Vector 73 Occ=0.000000D+00 E= 1.454896D+00
MO Center= 2.3D-01, -2.1D-01, 6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -5.812661 1 C s 6 5.760791 1 C s
31 -4.050133 2 H s 27 3.798230 1 C dyy
29 3.421457 1 C dzz 99 -3.304228 5 H s
13 2.656486 1 C pz 24 2.528906 1 C dxx
38 -2.350851 2 H py 107 1.917331 5 H pz
Vector 74 Occ=0.000000D+00 E= 1.525123D+00
MO Center= 6.7D-01, 3.2D-01, -3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.662630 1 C s 49 5.805815 3 N s
6 -3.203257 1 C s 120 -3.192874 7 H s
110 -2.779003 6 H s 14 2.692852 1 C s
29 -2.539565 1 C dzz 53 2.239515 3 N s
24 -2.092980 1 C dxx 82 -1.922338 4 O s
Vector 75 Occ=0.000000D+00 E= 1.534221D+00
MO Center= 9.9D-02, -6.8D-02, 5.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.765578 1 C s 6 -6.952819 1 C s
14 6.301980 1 C s 24 -6.091864 1 C dxx
27 -5.731455 1 C dyy 29 -5.336639 1 C dzz
53 -5.326217 3 N s 82 -4.240732 4 O s
100 -2.342865 5 H s 32 -2.243099 2 H s
Vector 76 Occ=0.000000D+00 E= 1.639580D+00
MO Center= 4.7D-01, 4.0D-01, -3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.923782 3 N s 109 -2.754892 6 H s
119 -2.548570 7 H s 65 -1.987826 3 N dxz
6 -1.388767 1 C s 127 -1.205616 7 H pz
82 -1.196850 4 O s 14 1.174216 1 C s
27 -1.099070 1 C dyy 31 1.069849 2 H s
Vector 77 Occ=0.000000D+00 E= 1.661429D+00
MO Center= 7.0D-01, 4.6D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.331719 1 C s 6 -2.876188 1 C s
14 2.843726 1 C s 29 -2.803939 1 C dzz
82 -2.129859 4 O s 99 2.043173 5 H s
78 -1.878132 4 O s 53 -1.833673 3 N s
67 1.835224 3 N dyz 13 -1.765390 1 C pz
Vector 78 Occ=0.000000D+00 E= 1.663645D+00
MO Center= 5.2D-01, 2.3D-01, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.471825 3 N s 28 -2.226417 1 C dyz
31 -1.855977 2 H s 10 -1.736393 1 C s
51 -1.696770 3 N py 27 1.574038 1 C dyy
64 1.537847 3 N dxy 63 -1.484226 3 N dxx
99 1.411311 5 H s 12 -1.377067 1 C py
Vector 79 Occ=0.000000D+00 E= 1.785499D+00
MO Center= 7.0D-01, 4.7D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.963802 7 H s 52 4.256521 3 N pz
10 -2.955006 1 C s 67 -2.650595 3 N dyz
49 2.359648 3 N s 50 -2.367102 3 N px
68 -1.782365 3 N dzz 127 1.787297 7 H pz
45 -1.658892 3 N s 11 -1.258428 1 C px
Vector 80 Occ=0.000000D+00 E= 1.817064D+00
MO Center= 5.8D-01, 3.1D-01, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.150309 6 H s 51 -4.380276 3 N py
10 -3.669863 1 C s 64 2.573223 3 N dxy
116 -2.098178 6 H py 65 -1.663879 3 N dxz
52 1.633073 3 N pz 49 1.615784 3 N s
66 -1.483895 3 N dyy 12 -1.341646 1 C py
Vector 81 Occ=0.000000D+00 E= 1.899464D+00
MO Center= -6.1D-01, -1.9D-01, -1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -1.825277 3 N s 14 1.701451 1 C s
119 -1.709487 7 H s 109 1.356999 6 H s
31 1.315891 2 H s 27 -1.177824 1 C dyy
49 1.181499 3 N s 51 -1.088011 3 N py
78 1.076844 4 O s 65 -0.980140 3 N dxz
Vector 82 Occ=0.000000D+00 E= 2.061520D+00
MO Center= -4.9D-01, -2.5D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.480693 4 O s 49 -2.523086 3 N s
109 2.432297 6 H s 10 2.098838 1 C s
129 -1.909817 8 H s 26 -1.739175 1 C dxz
79 1.623024 4 O px 6 -1.483657 1 C s
81 -1.418983 4 O pz 119 -1.374548 7 H s
Vector 83 Occ=0.000000D+00 E= 2.124591D+00
MO Center= -1.8D-01, -8.0D-02, 2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.820688 3 N s 14 2.189342 1 C s
25 -2.163672 1 C dxy 119 -1.561388 7 H s
63 -1.500559 3 N dxx 129 1.385257 8 H s
93 -1.349131 4 O dxy 81 1.216759 4 O pz
66 -1.165490 3 N dyy 94 1.073144 4 O dxz
Vector 84 Occ=0.000000D+00 E= 2.173894D+00
MO Center= 2.4D-01, 1.2D-01, 2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -5.176307 3 N s 49 4.864022 3 N s
119 3.395577 7 H s 68 -3.328351 3 N dzz
10 -3.232568 1 C s 14 2.963724 1 C s
78 2.976663 4 O s 66 -2.860452 3 N dyy
45 -2.813238 3 N s 63 -2.439451 3 N dxx
Vector 85 Occ=0.000000D+00 E= 2.230433D+00
MO Center= -3.3D-02, 9.9D-03, -5.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.778628 4 O s 66 2.543305 3 N dyy
109 -2.538639 6 H s 68 2.414463 3 N dzz
24 -2.121747 1 C dxx 10 -1.974399 1 C s
79 1.878193 4 O px 119 -1.799969 7 H s
6 -1.776545 1 C s 45 1.754359 3 N s
Vector 86 Occ=0.000000D+00 E= 2.317476D+00
MO Center= -9.1D-01, -4.5D-01, -8.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.450617 8 H s 78 7.152692 4 O s
81 -3.032615 4 O pz 137 -2.569078 8 H pz
80 -2.361287 4 O py 10 2.323609 1 C s
96 2.240569 4 O dyz 136 -1.708908 8 H py
6 -1.621018 1 C s 24 -1.619043 1 C dxx
Vector 87 Occ=0.000000D+00 E= 2.563213D+00
MO Center= -1.1D-01, -6.9D-02, 2.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.338879 5 H s 31 -2.018614 2 H s
109 -1.648452 6 H s 78 1.584834 4 O s
12 -1.514440 1 C py 10 1.213230 1 C s
14 1.181341 1 C s 119 1.166458 7 H s
81 -1.142330 4 O pz 13 -1.047352 1 C pz
Vector 88 Occ=0.000000D+00 E= 2.690505D+00
MO Center= -2.2D-01, -2.3D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.369008 1 C s 49 3.229078 3 N s
119 -1.993948 7 H s 82 -1.714292 4 O s
129 1.709655 8 H s 53 -1.613894 3 N s
78 1.615063 4 O s 92 -1.299123 4 O dxx
130 -1.004204 8 H s 99 -0.963615 5 H s
Vector 89 Occ=0.000000D+00 E= 2.813989D+00
MO Center= 3.0D-01, 1.7D-02, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.736412 1 C s 99 3.288229 5 H s
31 3.212195 2 H s 10 -3.041689 1 C s
109 2.462426 6 H s 119 1.960495 7 H s
78 1.840493 4 O s 52 1.549230 3 N pz
6 -1.394690 1 C s 49 -1.048452 3 N s
Vector 90 Occ=0.000000D+00 E= 2.843857D+00
MO Center= 5.2D-01, 3.1D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.446707 3 N s 53 -4.174909 3 N s
119 -3.164550 7 H s 99 2.994933 5 H s
109 -2.874968 6 H s 14 2.661112 1 C s
10 -2.616863 1 C s 31 2.327413 2 H s
6 -1.835190 1 C s 120 1.281027 7 H s
Vector 91 Occ=0.000000D+00 E= 2.926913D+00
MO Center= 4.1D-01, -1.1D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 3.583662 2 H s 99 -2.824126 5 H s
14 2.190135 1 C s 109 -1.890064 6 H s
12 1.804807 1 C py 49 1.804494 3 N s
119 1.411376 7 H s 11 -1.213863 1 C px
129 1.192819 8 H s 78 1.136353 4 O s
Vector 92 Occ=0.000000D+00 E= 3.143904D+00
MO Center= -5.7D-01, -2.1D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.381687 4 O s 82 -3.878558 4 O s
14 3.507390 1 C s 99 2.018352 5 H s
97 -1.999299 4 O dzz 95 -1.884667 4 O dyy
92 -1.613537 4 O dxx 130 1.282340 8 H s
101 -1.090546 5 H s 74 -0.968624 4 O s
Vector 93 Occ=0.000000D+00 E= 3.230248D+00
MO Center= 3.4D-01, -2.3D-01, 4.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.633639 1 C s 14 1.619560 1 C s
78 -1.397029 4 O s 53 -1.288232 3 N s
31 1.274105 2 H s 25 1.107830 1 C dxy
19 -0.961681 1 C dxy 12 0.838449 1 C py
27 -0.829370 1 C dyy 119 -0.780593 7 H s
Vector 94 Occ=0.000000D+00 E= 3.309815D+00
MO Center= -1.7D-01, -7.8D-02, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.801653 4 O s 82 -2.167291 4 O s
129 -1.657057 8 H s 97 -1.174495 4 O dzz
109 1.137140 6 H s 95 -1.114051 4 O dyy
22 -1.084593 1 C dyz 92 -1.066212 4 O dxx
28 1.030274 1 C dyz 53 0.878986 3 N s
Vector 95 Occ=0.000000D+00 E= 3.389785D+00
MO Center= 1.5D-01, -1.5D-01, 4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.967429 4 O s 49 3.636654 3 N s
11 -2.237875 1 C px 26 2.220682 1 C dxz
10 -1.738631 1 C s 7 -1.656935 1 C px
79 -1.376462 4 O px 12 -1.334125 1 C py
8 -1.158868 1 C py 25 -1.144010 1 C dxy
Vector 96 Occ=0.000000D+00 E= 3.422737D+00
MO Center= 1.2D-01, -1.2D-01, 4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.752631 4 O s 49 -2.065283 3 N s
25 -1.624615 1 C dxy 11 1.217462 1 C px
119 1.185365 7 H s 26 -1.152828 1 C dxz
79 0.984593 4 O px 7 0.975311 1 C px
29 0.957285 1 C dzz 31 -0.908536 2 H s
Vector 97 Occ=0.000000D+00 E= 3.474155D+00
MO Center= 1.8D-01, -1.2D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.565375 3 N s 78 -2.129015 4 O s
109 -1.365171 6 H s 24 1.352691 1 C dxx
50 -1.003362 3 N px 28 0.905940 1 C dyz
11 -0.876904 1 C px 29 -0.854388 1 C dzz
14 -0.802130 1 C s 18 -0.801051 1 C dxx
Vector 98 Occ=0.000000D+00 E= 3.522432D+00
MO Center= 2.5D-01, -6.8D-02, 3.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.068295 3 N s 10 -3.710764 1 C s
31 -3.142289 2 H s 99 -2.929802 5 H s
9 2.821063 1 C pz 13 2.727699 1 C pz
78 2.594544 4 O s 6 2.259172 1 C s
27 2.223471 1 C dyy 50 -1.877941 3 N px
Vector 99 Occ=0.000000D+00 E= 3.558961D+00
MO Center= 1.3D-01, -1.8D-01, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.875757 2 H s 8 2.404979 1 C py
99 -2.378890 5 H s 28 1.899192 1 C dyz
7 -1.724801 1 C px 12 1.446040 1 C py
38 1.260635 2 H py 107 1.034832 5 H pz
27 -0.999319 1 C dyy 11 -0.950384 1 C px
Vector 100 Occ=0.000000D+00 E= 3.648242D+00
MO Center= -1.2D-01, -1.5D-01, 3.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.931753 3 N s 79 -1.443599 4 O px
129 1.281741 8 H s 99 1.269230 5 H s
109 -1.177316 6 H s 9 -1.159016 1 C pz
10 -1.124642 1 C s 78 -1.120007 4 O s
8 -1.074016 1 C py 28 -0.976738 1 C dyz
Vector 101 Occ=0.000000D+00 E= 3.778226D+00
MO Center= 6.1D-01, 3.9D-01, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.009950 1 C dxy 110 0.947232 6 H s
31 0.795362 2 H s 120 -0.707866 7 H s
12 0.690756 1 C py 124 0.652529 7 H pz
127 -0.629736 7 H pz 99 -0.610711 5 H s
67 -0.597550 3 N dyz 116 -0.598800 6 H py
Vector 102 Occ=0.000000D+00 E= 3.792934D+00
MO Center= -1.8D-01, 4.7D-02, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.290218 1 C s 26 0.879553 1 C dxz
120 -0.768915 7 H s 14 0.761597 1 C s
133 -0.733663 8 H py 49 0.679904 3 N s
51 -0.572448 3 N py 114 -0.560971 6 H pz
11 -0.557588 1 C px 6 -0.495796 1 C s
Vector 103 Occ=0.000000D+00 E= 3.852418D+00
MO Center= 9.6D-01, 2.3D-01, -6.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.611519 3 N s 109 -1.955880 6 H s
78 -1.590042 4 O s 11 -1.300930 1 C px
10 1.249412 1 C s 50 -1.089344 3 N px
53 1.089787 3 N s 99 -0.864356 5 H s
122 -0.853026 7 H px 31 0.839390 2 H s
Vector 104 Occ=0.000000D+00 E= 3.878522D+00
MO Center= 8.7D-02, 3.8D-01, -4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.349559 3 N s 119 -1.981638 7 H s
53 1.883247 3 N s 10 1.044958 1 C s
78 -1.010448 4 O s 51 -0.908135 3 N py
11 -0.881405 1 C px 116 0.878975 6 H py
12 -0.871156 1 C py 110 -0.849103 6 H s
Vector 105 Occ=0.000000D+00 E= 3.916012D+00
MO Center= 1.4D-01, -1.0D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.726847 1 C s 14 1.225160 1 C s
25 1.051917 1 C dxy 24 -1.020230 1 C dxx
6 -0.729794 1 C s 26 0.716660 1 C dxz
105 -0.713731 5 H px 110 -0.716744 6 H s
102 0.590860 5 H px 132 0.587686 8 H px
Vector 106 Occ=0.000000D+00 E= 3.946186D+00
MO Center= 8.2D-01, 4.7D-01, -4.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.240952 7 H s 49 -1.034613 3 N s
53 -0.914056 3 N s 26 0.902337 1 C dxz
110 0.839508 6 H s 11 -0.800415 1 C px
78 -0.662656 4 O s 127 0.660634 7 H pz
124 -0.627381 7 H pz 29 0.558829 1 C dzz
Vector 107 Occ=0.000000D+00 E= 3.970978D+00
MO Center= 3.7D-01, 1.8D-01, 4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.509757 1 C py 32 0.897469 2 H s
11 -0.810672 1 C px 106 -0.690634 5 H py
51 -0.676358 3 N py 13 0.620236 1 C pz
103 0.602896 5 H py 39 -0.591158 2 H pz
100 -0.592573 5 H s 36 0.579455 2 H pz
Vector 108 Occ=0.000000D+00 E= 4.026123D+00
MO Center= 4.4D-01, -2.8D-01, -1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.844222 5 H s 8 -1.300146 1 C py
28 -1.257461 1 C dyz 31 -1.196623 2 H s
12 -1.138488 1 C py 10 0.913091 1 C s
78 -0.884503 4 O s 6 -0.763983 1 C s
9 -0.728884 1 C pz 123 -0.693973 7 H py
Vector 109 Occ=0.000000D+00 E= 4.027267D+00
MO Center= 4.8D-01, 8.4D-01, -3.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.416310 2 H s 6 -1.074562 1 C s
11 -1.074305 1 C px 7 -1.049761 1 C px
52 0.969949 3 N pz 67 -0.926404 3 N dyz
24 -0.833088 1 C dxx 51 -0.822742 3 N py
114 0.782820 6 H pz 10 0.761317 1 C s
Vector 110 Occ=0.000000D+00 E= 4.092569D+00
MO Center= 5.9D-02, -3.3D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.812549 3 N s 119 0.686760 7 H s
129 -0.670873 8 H s 132 -0.626894 8 H px
14 -0.623497 1 C s 26 -0.551639 1 C dxz
24 0.531114 1 C dxx 81 -0.523008 4 O pz
103 0.510423 5 H py 10 -0.507246 1 C s
Vector 111 Occ=0.000000D+00 E= 4.114726D+00
MO Center= 2.1D-01, -4.2D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.462688 1 C px 10 -1.029624 1 C s
14 -1.016435 1 C s 109 -0.997383 6 H s
12 0.883044 1 C py 52 -0.884428 3 N pz
119 -0.840361 7 H s 6 0.816718 1 C s
34 0.785015 2 H px 105 -0.728564 5 H px
Vector 112 Occ=0.000000D+00 E= 4.180148D+00
MO Center= 1.1D-01, -3.7D-01, 2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.522647 1 C s 13 -1.622514 1 C pz
6 -1.502646 1 C s 29 -0.969558 1 C dzz
78 -0.908262 4 O s 39 0.867940 2 H pz
99 0.808510 5 H s 24 -0.734541 1 C dxx
36 -0.715441 2 H pz 130 -0.718895 8 H s
Vector 113 Occ=0.000000D+00 E= 4.245072D+00
MO Center= -6.9D-01, -4.7D-01, -3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.963028 4 O s 130 -1.468557 8 H s
10 -0.991386 1 C s 49 0.968677 3 N s
14 0.917366 1 C s 96 -0.872512 4 O dyz
134 0.840908 8 H pz 97 -0.827936 4 O dzz
11 0.744630 1 C px 129 0.663678 8 H s
Vector 114 Occ=0.000000D+00 E= 4.364557D+00
MO Center= 4.6D-01, 2.6D-01, 1.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.209449 1 C s 49 -1.524828 3 N s
53 -1.354184 3 N s 46 -1.092921 3 N px
14 1.069505 1 C s 45 1.029313 3 N s
66 0.861945 3 N dyy 109 -0.833415 6 H s
68 0.823372 3 N dzz 100 -0.774366 5 H s
Vector 115 Occ=0.000000D+00 E= 4.528893D+00
MO Center= 5.0D-01, 1.4D-01, 1.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.465684 7 H s 109 1.320303 6 H s
10 -1.287115 1 C s 45 -1.172385 3 N s
48 1.158660 3 N pz 14 1.055825 1 C s
66 -0.973972 3 N dyy 68 -0.891985 3 N dzz
13 0.791766 1 C pz 100 -0.772329 5 H s
Vector 116 Occ=0.000000D+00 E= 4.933222D+00
MO Center= 7.5D-01, 3.6D-01, -2.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.166326 7 H s 109 2.053902 6 H s
47 -1.723671 3 N py 67 1.628975 3 N dyz
51 -1.079632 3 N py 65 -0.998402 3 N dxz
68 0.983317 3 N dzz 46 0.862507 3 N px
66 -0.866467 3 N dyy 48 -0.855677 3 N pz
Vector 117 Occ=0.000000D+00 E= 5.055700D+00
MO Center= -6.2D-01, -1.9D-01, -9.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.143947 4 O py 72 -0.920296 4 O py
80 -0.783650 4 O py 67 -0.743580 3 N dyz
77 -0.731019 4 O pz 49 0.699252 3 N s
6 -0.687982 1 C s 10 0.670556 1 C s
61 0.661515 3 N dyz 81 0.622869 4 O pz
Vector 118 Occ=0.000000D+00 E= 5.078202D+00
MO Center= 6.0D-01, 3.6D-01, -1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.777588 3 N dxy 109 1.612716 6 H s
48 1.326488 3 N pz 67 -1.323353 3 N dyz
52 1.270702 3 N pz 6 -1.201323 1 C s
78 1.182545 4 O s 119 1.157960 7 H s
47 -1.105242 3 N py 49 1.026574 3 N s
Vector 119 Occ=0.000000D+00 E= 5.141709D+00
MO Center= 1.0D+00, 6.3D-01, -3.2D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.069403 3 N s 59 1.580587 3 N dxz
65 -1.523141 3 N dxz 6 -1.452260 1 C s
52 1.274157 3 N pz 51 -1.197282 3 N py
64 1.156320 3 N dxy 109 1.017843 6 H s
68 -0.886927 3 N dzz 29 -0.875295 1 C dzz
Vector 120 Occ=0.000000D+00 E= 5.148683D+00
MO Center= 8.2D-01, 4.0D-01, -1.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.030292 7 H s 109 -1.968165 6 H s
67 -1.819918 3 N dyz 31 1.375694 2 H s
51 1.375587 3 N py 47 1.107131 3 N py
99 -1.106503 5 H s 64 -1.078942 3 N dxy
28 0.932894 1 C dyz 8 0.907874 1 C py
Vector 121 Occ=0.000000D+00 E= 5.168304D+00
MO Center= 6.9D-01, 2.4D-01, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.012778 1 C py 66 0.830366 3 N dyy
58 -0.799679 3 N dxy 65 0.801531 3 N dxz
31 0.658849 2 H s 57 0.657919 3 N dxx
63 -0.658917 3 N dxx 99 -0.598632 5 H s
67 -0.579984 3 N dyz 35 0.573627 2 H py
Vector 122 Occ=0.000000D+00 E= 5.229437D+00
MO Center= 5.1D-01, 3.7D-01, -6.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.401947 3 N s 119 -1.210325 7 H s
61 0.833111 3 N dyz 48 -0.816848 3 N pz
9 -0.800315 1 C pz 63 -0.793403 3 N dxx
28 -0.733646 1 C dyz 68 0.728092 3 N dzz
7 0.674375 1 C px 99 0.676725 5 H s
Vector 123 Occ=0.000000D+00 E= 5.441117D+00
MO Center= -2.0D-01, -3.4D-02, -8.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.259363 1 C s 75 1.264758 4 O px
71 -0.924839 4 O px 58 0.810112 3 N dxy
49 0.730919 3 N s 9 0.702607 1 C pz
82 -0.650747 4 O s 52 -0.633739 3 N pz
120 -0.597971 7 H s 7 0.553081 1 C px
Vector 124 Occ=0.000000D+00 E= 5.656289D+00
MO Center= 2.3D-01, 2.4D-01, -2.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.452669 3 N s 58 1.126332 3 N dxy
75 -1.023797 4 O px 53 0.825796 3 N s
7 -0.782312 1 C px 71 0.699526 4 O px
64 -0.675821 3 N dxy 119 -0.665393 7 H s
26 0.611258 1 C dxz 10 -0.602331 1 C s
Vector 125 Occ=0.000000D+00 E= 5.920505D+00
MO Center= 8.3D-01, 6.1D-01, -4.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.095120 3 N dyz 47 -0.689665 3 N py
59 -0.633179 3 N dxz 124 -0.628582 7 H pz
62 0.621026 3 N dzz 113 -0.588898 6 H py
129 0.552598 8 H s 60 -0.547021 3 N dyy
120 0.536559 7 H s 110 -0.491613 6 H s
Vector 126 Occ=0.000000D+00 E= 5.979677D+00
MO Center= -9.0D-01, -4.2D-01, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.585859 4 O pz 129 1.559428 8 H s
96 -1.142346 4 O dyz 76 1.032616 4 O py
73 -0.952497 4 O pz 97 -0.829294 4 O dzz
134 0.709998 8 H pz 10 -0.681068 1 C s
72 -0.620259 4 O py 7 0.558685 1 C px
Vector 127 Occ=0.000000D+00 E= 6.933393D+00
MO Center= -1.2D+00, -4.4D-01, -2.4D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -0.880249 4 O dzz 89 0.872246 4 O dyy
90 0.808966 4 O dyz 97 0.564178 4 O dzz
95 -0.530119 4 O dyy 14 -0.488033 1 C s
53 0.486662 3 N s 96 -0.486381 4 O dyz
49 -0.446587 3 N s 87 -0.403376 4 O dxy
Vector 128 Occ=0.000000D+00 E= 7.048746D+00
MO Center= -1.1D+00, -4.3D-01, -2.1D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.635957 4 O dxy 93 -1.139938 4 O dxy
88 -1.042330 4 O dxz 49 0.894962 3 N s
94 0.707791 4 O dxz 10 0.639593 1 C s
14 0.614312 1 C s 119 -0.548233 7 H s
27 -0.504562 1 C dyy 25 -0.496898 1 C dxy
Vector 129 Occ=0.000000D+00 E= 7.092717D+00
MO Center= -1.1D+00, -4.4D-01, -2.7D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.874381 4 O s 49 -1.250734 3 N s
129 -1.165864 8 H s 88 1.042669 4 O dxz
10 0.926126 1 C s 79 0.849778 4 O px
86 -0.794678 4 O dxx 87 0.772939 4 O dxy
94 -0.730178 4 O dxz 81 -0.679329 4 O pz
Vector 130 Occ=0.000000D+00 E= 7.265050D+00
MO Center= -1.2D+00, -4.5D-01, -3.2D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.355686 4 O s 6 -1.348476 1 C s
88 -1.222113 4 O dxz 90 -1.218790 4 O dyz
79 1.186144 4 O px 94 1.189497 4 O dxz
53 -1.109202 3 N s 24 -0.970634 1 C dxx
96 0.870631 4 O dyz 129 -0.802835 8 H s
Vector 131 Occ=0.000000D+00 E= 7.485835D+00
MO Center= -1.2D+00, -4.5D-01, -2.9D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.969623 8 H s 81 1.429854 4 O pz
90 1.225575 4 O dyz 96 -1.142822 4 O dyz
80 0.936037 4 O py 10 -0.887696 1 C s
137 0.818529 8 H pz 78 -0.812406 4 O s
86 -0.800250 4 O dxx 92 0.796148 4 O dxx
Vector 132 Occ=0.000000D+00 E= 8.812692D+00
MO Center= 1.3D-01, -1.7D-01, 5.1D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.807494 1 C s 6 5.819264 1 C s
18 -3.204027 1 C dxx 21 -3.211043 1 C dyy
23 -3.211308 1 C dzz 24 -3.002806 1 C dxx
27 -2.993841 1 C dyy 29 -2.955879 1 C dzz
14 2.144132 1 C s 2 -1.815042 1 C s
Vector 133 Occ=0.000000D+00 E= 1.278704D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 6.940163 3 N s 49 5.511699 3 N s
57 -3.246496 3 N dxx 60 -3.211569 3 N dyy
62 -3.216509 3 N dzz 66 -2.577086 3 N dyy
68 -2.575764 3 N dzz 63 -2.503273 3 N dxx
53 -2.054732 3 N s 41 -1.861523 3 N s
Vector 134 Occ=0.000000D+00 E= 1.766496D+01
MO Center= -1.2D+00, -4.4D-01, -1.5D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.901744 4 O s 78 5.391606 4 O s
86 -3.313026 4 O dxx 89 -3.314231 4 O dyy
91 -3.301273 4 O dzz 92 -2.619051 4 O dxx
95 -2.591933 4 O dyy 97 -2.594354 4 O dzz
82 -2.409303 4 O s 14 2.041706 1 C s
Vector 135 Occ=0.000000D+00 E= 3.542402D+01
MO Center= 1.4D-01, -1.6D-01, 5.1D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.662629 1 C s 6 5.216886 1 C s
2 -4.562302 1 C s 27 -3.193925 1 C dyy
29 -3.192559 1 C dzz 24 -3.136330 1 C dxx
21 -2.807911 1 C dyy 23 -2.805085 1 C dzz
18 -2.790757 1 C dxx 1 2.551407 1 C s
Vector 136 Occ=0.000000D+00 E= 5.057908D+01
MO Center= 1.0D+00, 6.3D-01, -3.1D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.188485 3 N s 45 5.263101 3 N s
41 -4.439903 3 N s 66 -2.724600 3 N dyy
68 -2.727287 3 N dzz 63 -2.660702 3 N dxx
40 2.636537 3 N s 53 -2.624107 3 N s
57 -2.593491 3 N dxx 60 -2.558133 3 N dyy
Vector 137 Occ=0.000000D+00 E= 6.684924D+01
MO Center= -1.2D+00, -4.4D-01, -1.7D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.448236 4 O s 78 5.259100 4 O s
70 -4.316896 4 O s 69 2.708262 4 O s
82 -2.569384 4 O s 92 -2.347870 4 O dxx
86 -2.323118 4 O dxx 89 -2.327669 4 O dyy
91 -2.318297 4 O dzz 97 -2.32