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=36524 datafilename=mo_orbital_nwchemarrows.out-72590-2018-7-5-2:37:2
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 87879 ########################
#
# NWChemJobId: 5b3dcd2c49db98c19171ebb9
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Jul 5 00:47:44 2018
# - adding tag homolumoresubmitjob:36524:homolumoresubmitjob osmiles:[N][N][O]:osmiles to input deck.
#
# - pubchem_synonyms = ['hydrazino alcohol', 'Hydrazine, hydroxy-', '112296-53-4', 'Hydrazinol', 'Hydrazine-1-ol', 'ACMC-20mfy5', 'CTK0D2176', 'DTXSID60574459', 'GASFVSRUEBGMDI-UHFFFAOYSA-N']
#
# - queue_number = 87879
# - mformula = N2O1
# - name = /srv/arrows/Projects/Work/homolumo-36524.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = [N][N][O]
# - csmiles = [N][N][O]
# - InChI = InChI=1S/N2O/c1-2-3
# - InChIKey = GQPLMRYTRLFLPF-UHFFFAOYSA-N
# - pubchem_cid = 15568012
# - pubchem_smiles = NNO
# - pubchem_iupac = N-aminohydroxylamine
# - pubchem_synonym0 = hydrazino alcohol
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - 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
#
#
#
#
#
# N.
#
#
#
#
# _ __
# __/ \__
# __/ \__
# __/ \__
# __/ \_
#
#
#
# . ..
# O N
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=N2O1 charge=0 mult=1 machinejob:Shirky "
#vtag= homolumoresubmitjob:36524:homolumoresubmitjob osmiles:[N][N][O]:osmiles
echo
start dft-b3lyp-N2O1-87879
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
N -1.202005 -0.000000 0.000000
N -0.080405 0.000000 -0.000000
O 1.107008 -0.000000 0.000000
end
basis "ao basis" cartesian print
N library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.126000 2.126000 1.576000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-N2O1-87879.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
11
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-N2O1-87879.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
12
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 87879 ########################
================================================================================
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 = gorgon
program = /home/bylaska/bin/nwchem
date = Thu Jul 5 02:15:03 2018
compiled = Sun_Mar_11_16:55:22_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-N2O1-87879.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-N2O1-87879.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=N2O1 charge=0 mult=1 machinejob:Shirky
---------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -1.19651382 0.00000000 0.00000000
2 N 7.0000 -0.07491382 0.00000000 0.00000000
3 O 8.0000 1.11249918 0.00000000 0.00000000
Atomic Mass
-----------
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 60.9092146570
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
3
geometry
N -1.19651382 0.00000000 0.00000000
N -0.07491382 0.00000000 0.00000000
O 1.11249918 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 N | 2.11952 | 1.12160
3 O | 2 N | 2.24389 | 1.18741
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 N | 2 N | 3 O | 180.00
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=N2O1 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 7.000 2.126
2 7.000 2.126
3 8.000 1.576
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.26108326 0.00000000 0.00000000 2.126
2 -0.14156659 0.00000000 0.00000000 2.126
3 2.10231862 0.00000000 0.00000000 1.576
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 92, 0 ) 0
2 ( 76, 0 ) 0
3 ( 64, 0 ) 0
number of -cosmo- surface points = 232
molecular surface = 79.395 angstrom**2
molecular volume = 53.908 angstrom**3
G(cav/disp) = 1.257 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 22
Alpha electrons : 11
Beta electrons : 11
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: 87
number of shells: 33
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 10.0 434
O 0.60 49 10.0 434
Grid pruning is: on
Number of quadrature shells: 147
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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: -183.39372175
Non-variational initial energy
------------------------------
Total energy = -184.514315
1-e energy = -371.095250
2-e energy = 125.671720
HOMO = -0.375743
LUMO = 0.061802
Time after variat. SCF: 0.4
Time prior to 1st pass: 0.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255638
Stack Space remaining (MW): 62.26 62258604
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -184.6076372235 -2.46D+02 1.12D-02 1.63D+00 1.3
d= 0,ls=0.0,diis 2 -184.4349121369 1.73D-01 8.18D-03 3.52D+00 2.1
d= 0,ls=0.0,diis 3 -184.7168576992 -2.82D-01 2.48D-03 1.21D-01 3.0
d= 0,ls=0.0,diis 4 -184.7255364133 -8.68D-03 7.10D-04 1.01D-02 3.9
d= 0,ls=0.0,diis 5 -184.7263181005 -7.82D-04 1.72D-04 6.19D-04 4.8
Resetting Diis
d= 0,ls=0.0,diis 6 -184.7263662491 -4.81D-05 5.33D-05 1.24D-04 5.7
d= 0,ls=0.0,diis 7 -184.7263787928 -1.25D-05 6.66D-06 1.71D-07 6.5
d= 0,ls=0.0,diis 8 -184.7263787913 1.48D-09 2.90D-06 1.82D-07 7.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254678
Stack Space remaining (MW): 62.26 62258604
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -184.7281200164 -1.74D-03 1.08D-03 6.56D-04 8.7
d= 0,ls=0.0,diis 2 -184.7281377500 -1.77D-05 1.93D-04 1.33D-03 10.0
d= 0,ls=0.0,diis 3 -184.7282499189 -1.12D-04 8.64D-05 9.80D-05 11.3
d= 0,ls=0.0,diis 4 -184.7282503175 -3.99D-07 5.68D-05 8.23D-05 12.6
d= 0,ls=0.0,diis 5 -184.7282579030 -7.59D-06 1.18D-05 2.80D-06 13.9
d= 0,ls=0.0,diis 6 -184.7282581769 -2.74D-07 5.06D-06 9.87D-08 15.2
Total DFT energy = -184.728258176878
One electron energy = -371.172406446750
Coulomb energy = 147.854879617602
Exchange-Corr. energy = -22.285562765253
Nuclear repulsion energy = 60.909214657035
COSMO energy = -0.034383239511
Numeric. integr. density = 22.000000695427
Total iterative time = 14.7s
COSMO solvation results
-----------------------
gas phase energy = -184.726378791279
sol phase energy = -184.728258176878
(electrostatic) solvation energy = 0.001879385599 ( 1.18 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.923741D+01
MO Center= 1.1D+00, -1.4D-12, 1.6D-12, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552652 3 O s 60 0.463522 3 O s
68 0.038970 3 O s 72 -0.025021 3 O s
Vector 2 Occ=2.000000D+00 E=-1.455471D+01
MO Center= -7.5D-02, 3.9D-13, -4.0D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559081 2 N s 31 0.457511 2 N s
39 0.055258 2 N s 14 0.049326 1 N s
43 -0.040634 2 N s 35 0.028860 2 N s
Vector 3 Occ=2.000000D+00 E=-1.442386D+01
MO Center= -1.2D+00, 6.9D-13, -7.2D-13, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.559005 1 N s 2 0.457899 1 N s
14 -0.040553 1 N s 43 0.038254 2 N s
10 0.034522 1 N s 6 0.033376 1 N s
Vector 4 Occ=2.000000D+00 E=-1.255893D+00
MO Center= 3.3D-01, 2.8D-10, -2.9D-10, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.394076 2 N s 64 0.359835 3 O s
68 0.238022 3 O s 39 0.153509 2 N s
6 0.151658 1 N s 31 -0.142439 2 N s
60 -0.124272 3 O s 65 -0.116949 3 O px
30 -0.095278 2 N s 59 -0.081042 3 O s
Vector 5 Occ=2.000000D+00 E=-1.102238D+00
MO Center= -2.9D-01, -1.5D-10, 1.5D-10, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.352483 1 N s 64 -0.282539 3 O s
36 -0.237993 2 N px 68 -0.204461 3 O s
10 0.190551 1 N s 32 -0.182416 2 N px
35 0.183104 2 N s 7 0.138324 1 N px
2 -0.123767 1 N s 3 0.103357 1 N px
Vector 6 Occ=2.000000D+00 E=-6.177400D-01
MO Center= 1.0D+00, -3.5D-11, 5.4D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.397464 3 O s 64 0.380291 3 O s
35 -0.300637 2 N s 65 0.266587 3 O px
6 0.204803 1 N s 14 0.199682 1 N s
61 0.196718 3 O px 43 -0.188861 2 N s
36 -0.156314 2 N px 39 -0.152573 2 N s
Vector 7 Occ=2.000000D+00 E=-5.729040D-01
MO Center= 2.9D-02, 3.7D-11, -7.8D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.249334 2 N py 38 0.231987 2 N pz
33 0.165376 2 N py 66 0.159979 3 O py
34 0.153870 2 N pz 67 0.148848 3 O pz
41 0.137640 2 N py 8 0.134495 1 N py
42 0.128064 2 N pz 9 0.125137 1 N pz
Vector 8 Occ=2.000000D+00 E=-5.729040D-01
MO Center= 2.9D-02, -6.3D-10, 6.8D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.249334 2 N pz 37 0.231987 2 N py
34 -0.165376 2 N pz 67 -0.159979 3 O pz
33 0.153870 2 N py 66 0.148848 3 O py
42 -0.137640 2 N pz 9 -0.134495 1 N pz
41 0.128064 2 N py 8 0.125137 1 N py
Vector 9 Occ=2.000000D+00 E=-4.897420D-01
MO Center= -1.3D+00, 1.2D-09, -1.2D-09, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.413647 1 N s 6 0.399175 1 N s
7 -0.272239 1 N px 3 -0.209795 1 N px
36 0.171375 2 N px 35 -0.166327 2 N s
11 -0.149552 1 N px 2 -0.125411 1 N s
32 0.115043 2 N px 65 -0.110152 3 O px
Vector 10 Occ=2.000000D+00 E=-3.551664D-01
MO Center= 1.8D-01, -3.0D-11, -2.7D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.259014 3 O py 67 0.237468 3 O pz
70 0.228870 3 O py 71 0.209832 3 O pz
8 -0.197342 1 N py 9 -0.180926 1 N pz
62 0.179612 3 O py 63 0.164672 3 O pz
12 -0.158322 1 N py 13 -0.145152 1 N pz
Vector 11 Occ=2.000000D+00 E=-3.551664D-01
MO Center= 1.8D-01, -3.7D-10, 4.0D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.259014 3 O pz 66 0.237468 3 O py
71 -0.228870 3 O pz 70 0.209832 3 O py
9 0.197342 1 N pz 8 -0.180926 1 N py
63 -0.179612 3 O pz 62 0.164672 3 O py
13 0.158322 1 N pz 12 -0.145152 1 N py
Vector 12 Occ=0.000000D+00 E=-2.941341D-02
MO Center= -4.6D-01, 1.1D-10, 7.9D-11, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.365221 2 N py 42 0.335635 2 N pz
16 -0.300709 1 N py 12 -0.298384 1 N py
17 -0.276349 1 N pz 13 -0.274212 1 N pz
37 0.274441 2 N py 38 0.252209 2 N pz
45 0.246467 2 N py 46 0.226501 2 N pz
Vector 13 Occ=0.000000D+00 E=-2.941341D-02
MO Center= -4.6D-01, 1.2D-09, -1.3D-09, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -0.365221 2 N pz 41 0.335635 2 N py
17 0.300709 1 N pz 13 0.298384 1 N pz
16 -0.276349 1 N py 12 -0.274212 1 N py
38 -0.274441 2 N pz 37 0.252209 2 N py
46 -0.246467 2 N pz 45 0.226501 2 N py
Vector 14 Occ=0.000000D+00 E= 4.282821D-03
MO Center= 3.8D-01, -2.1D-09, 2.9D-09, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.098819 1 N s 72 -3.656838 3 O s
44 3.260533 2 N px 43 -0.800227 2 N s
15 0.751557 1 N px 73 0.729180 3 O px
39 0.699390 2 N s 10 -0.363458 1 N s
40 0.326564 2 N px 64 -0.260898 3 O s
Vector 15 Occ=0.000000D+00 E= 7.244709D-02
MO Center= -1.8D+00, 3.0D-09, -4.4D-09, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.589331 1 N s 43 -17.033725 2 N s
44 7.506888 2 N px 15 5.549582 1 N px
72 -2.813369 3 O s 39 1.571766 2 N s
11 -0.536558 1 N px 40 -0.488409 2 N px
68 0.334551 3 O s 35 -0.282702 2 N s
Vector 16 Occ=0.000000D+00 E= 9.736110D-02
MO Center= -4.6D-01, 1.1D-09, -1.5D-09, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.561612 2 N pz 17 0.425890 1 N pz
45 -0.408720 2 N py 16 -0.309947 1 N py
13 -0.274695 1 N pz 12 0.199913 1 N py
71 -0.125197 3 O pz 9 -0.115675 1 N pz
5 -0.092399 1 N pz 70 0.091114 3 O py
Vector 17 Occ=0.000000D+00 E= 9.736110D-02
MO Center= -4.6D-01, -7.4D-11, -3.3D-11, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.561612 2 N py 16 0.425890 1 N py
46 0.408720 2 N pz 17 0.309947 1 N pz
12 -0.274695 1 N py 13 -0.199913 1 N pz
70 -0.125197 3 O py 8 -0.115675 1 N py
4 -0.092399 1 N py 71 -0.091114 3 O pz
Vector 18 Occ=0.000000D+00 E= 1.257251D-01
MO Center= 2.2D-01, -3.9D-09, 4.9D-09, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.398684 2 N s 14 -5.193747 1 N s
72 -3.064435 3 O s 15 -2.729156 1 N px
73 1.522870 3 O px 10 1.487550 1 N s
39 1.457985 2 N s 44 0.611686 2 N px
40 0.485064 2 N px 35 -0.393403 2 N s
Vector 19 Occ=0.000000D+00 E= 1.539339D-01
MO Center= -6.5D-01, 2.9D-10, 3.8D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.604866 1 N pz 46 -1.474253 2 N pz
16 1.404000 1 N py 45 -1.289735 2 N py
13 -0.315283 1 N pz 12 -0.275822 1 N py
42 0.253330 2 N pz 41 0.221623 2 N py
75 -0.142361 3 O pz 74 -0.124543 3 O py
Vector 20 Occ=0.000000D+00 E= 1.539339D-01
MO Center= -6.5D-01, -1.4D-10, 1.4D-10, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.604866 1 N py 45 -1.474253 2 N py
17 -1.404000 1 N pz 46 1.289735 2 N pz
12 -0.315283 1 N py 13 0.275822 1 N pz
41 0.253330 2 N py 42 -0.221623 2 N pz
74 -0.142361 3 O py 75 0.124543 3 O pz
Vector 21 Occ=0.000000D+00 E= 1.635927D-01
MO Center= 4.0D-01, -8.7D-09, 8.9D-09, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.000825 1 N s 43 -12.453327 2 N s
44 8.653593 2 N px 72 -6.181436 3 O s
15 3.652088 1 N px 68 1.448138 3 O s
39 -1.031026 2 N s 11 0.691591 1 N px
35 -0.446892 2 N s 6 0.309265 1 N s
Vector 22 Occ=0.000000D+00 E= 2.171391D-01
MO Center= -2.7D-01, 9.0D-09, -1.0D-08, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.718602 2 N s 14 21.237450 1 N s
15 6.640076 1 N px 44 3.625687 2 N px
10 -3.006035 1 N s 39 1.825833 2 N s
72 1.021372 3 O s 73 0.924571 3 O px
6 0.655087 1 N s 35 -0.426526 2 N s
Vector 23 Occ=0.000000D+00 E= 2.539070D-01
MO Center= 6.3D-01, 1.7D-09, 3.0D-10, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.345290 2 N py 74 -2.967820 3 O py
16 -2.366899 1 N py 46 0.648290 2 N pz
70 0.527957 3 O py 75 -0.442780 3 O pz
17 -0.353127 1 N pz 41 -0.159604 2 N py
37 -0.104982 2 N py 62 0.095643 3 O py
Vector 24 Occ=0.000000D+00 E= 2.539070D-01
MO Center= 6.3D-01, 2.3D-10, -1.8D-09, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 4.345290 2 N pz 75 -2.967820 3 O pz
17 -2.366899 1 N pz 45 -0.648290 2 N py
71 0.527957 3 O pz 74 0.442780 3 O py
16 0.353127 1 N py 42 -0.159604 2 N pz
38 -0.104982 2 N pz 63 0.095643 3 O pz
Vector 25 Occ=0.000000D+00 E= 3.120673D-01
MO Center= -1.3D-02, 1.1D-09, -1.1D-09, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 70.984013 1 N s 43 -65.254978 2 N s
44 27.148547 2 N px 15 16.475064 1 N px
72 -8.029341 3 O s 39 3.784271 2 N s
73 -2.404476 3 O px 10 -1.591770 1 N s
69 0.912196 3 O px 68 0.425628 3 O s
Vector 26 Occ=0.000000D+00 E= 3.401119D-01
MO Center= 3.7D-01, -6.9D-10, -1.9D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.891862 2 N s 14 -33.000756 1 N s
72 -12.568800 3 O s 15 -8.592769 1 N px
44 -6.564275 2 N px 73 4.158102 3 O px
68 2.231183 3 O s 39 2.014639 2 N s
10 1.397768 1 N s 40 0.911793 2 N px
Vector 27 Occ=0.000000D+00 E= 5.587547D-01
MO Center= -9.9D-01, 1.1D-09, -1.0D-09, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.050769 1 N s 43 -19.401569 2 N s
10 11.436979 1 N s 44 10.741292 2 N px
40 6.303370 2 N px 11 5.388626 1 N px
72 -4.826094 3 O s 68 -3.641169 3 O s
15 3.452568 1 N px 39 -2.038406 2 N s
Vector 28 Occ=0.000000D+00 E= 6.046385D-01
MO Center= -9.8D-01, 4.4D-09, -5.5D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.513914 2 N s 14 11.428847 1 N s
39 -7.446734 2 N s 40 3.945081 2 N px
72 3.698237 3 O s 11 3.046664 1 N px
15 2.525943 1 N px 68 -2.400934 3 O s
6 2.070053 1 N s 44 1.800130 2 N px
Vector 29 Occ=0.000000D+00 E= 6.782132D-01
MO Center= 1.2D-01, 2.1D-08, -2.5D-08, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.335045 1 N s 43 -16.936509 2 N s
39 8.191653 2 N s 10 -6.712979 1 N s
44 6.093107 2 N px 15 4.458569 1 N px
72 -3.300800 3 O s 35 -3.124017 2 N s
6 2.363161 1 N s 53 -2.332222 2 N dxx
Vector 30 Occ=0.000000D+00 E= 6.872593D-01
MO Center= -4.8D-01, 4.2D-09, 6.3D-09, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.084335 2 N pz 46 -0.770033 2 N pz
41 0.759434 2 N py 13 0.611376 1 N pz
45 -0.539307 2 N py 38 -0.497787 2 N pz
12 0.428189 1 N py 9 -0.411386 1 N pz
37 -0.348634 2 N py 8 -0.288122 1 N py
Vector 31 Occ=0.000000D+00 E= 6.872593D-01
MO Center= -4.8D-01, -2.0D-08, 1.4D-08, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.084335 2 N py 45 -0.770033 2 N py
42 -0.759434 2 N pz 12 0.611376 1 N py
46 0.539307 2 N pz 37 -0.497787 2 N py
13 -0.428189 1 N pz 8 -0.411386 1 N py
38 0.348634 2 N pz 9 0.288122 1 N pz
Vector 32 Occ=0.000000D+00 E= 7.656220D-01
MO Center= -4.2D-01, 4.3D-10, -4.3D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.184596 2 N dyz 28 0.826716 1 N dyz
86 0.200520 3 O dyz 51 0.025726 2 N dyz
Vector 33 Occ=0.000000D+00 E= 7.656662D-01
MO Center= -4.2D-01, 3.2D-10, -2.9D-10, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.592260 2 N dyy 58 -0.592260 2 N dzz
27 0.413399 1 N dyy 29 -0.413399 1 N dzz
85 0.100265 3 O dyy 87 -0.100265 3 O dzz
Vector 34 Occ=0.000000D+00 E= 7.834431D-01
MO Center= -8.3D-01, 8.4D-10, 1.1D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.457714 1 N pz 12 1.344687 1 N py
42 -1.275043 2 N pz 41 -1.176181 2 N py
17 -1.008945 1 N pz 46 0.964148 2 N pz
16 -0.930714 1 N py 45 0.889391 2 N py
55 0.465182 2 N dxz 54 0.429113 2 N dxy
Vector 35 Occ=0.000000D+00 E= 7.834431D-01
MO Center= -8.3D-01, -8.8D-09, 8.2D-09, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.457714 1 N py 13 -1.344687 1 N pz
41 -1.275043 2 N py 42 1.176181 2 N pz
16 -1.008945 1 N py 45 0.964148 2 N py
17 0.930714 1 N pz 46 -0.889391 2 N pz
54 0.465182 2 N dxy 55 -0.429113 2 N dxz
Vector 36 Occ=0.000000D+00 E= 9.321838D-01
MO Center= -7.4D-01, -4.0D-09, 4.3D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.303408 1 N s 43 -20.036001 2 N s
39 15.466393 2 N s 10 -13.654276 1 N s
44 7.700318 2 N px 15 5.750837 1 N px
11 -5.238975 1 N px 40 -4.253865 2 N px
72 -3.752259 3 O s 35 -2.427442 2 N s
Vector 37 Occ=0.000000D+00 E= 1.029813D+00
MO Center= 1.4D+00, -2.9D-07, 3.1D-07, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.437543 3 O s 10 -11.059693 1 N s
14 -9.622222 1 N s 40 -9.169179 2 N px
44 -8.370735 2 N px 69 -4.121811 3 O px
11 -3.480557 1 N px 6 1.791189 1 N s
73 -1.653668 3 O px 64 1.563319 3 O s
Vector 38 Occ=0.000000D+00 E= 1.035579D+00
MO Center= 5.1D-01, -1.0D-08, -1.0D-08, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.236235 3 O py 71 1.232304 3 O pz
45 1.142387 2 N py 46 1.138755 2 N pz
74 -1.071237 3 O py 75 -1.067831 3 O pz
25 -0.614921 1 N dxy 26 -0.612966 1 N dxz
16 -0.568883 1 N py 17 -0.567074 1 N pz
Vector 39 Occ=0.000000D+00 E= 1.035579D+00
MO Center= 5.1D-01, 3.5D-07, -3.5D-07, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.232304 3 O py 71 -1.236235 3 O pz
45 1.138755 2 N py 46 -1.142387 2 N pz
74 -1.067831 3 O py 75 1.071237 3 O pz
25 -0.612966 1 N dxy 26 0.614921 1 N dxz
16 -0.567074 1 N py 17 0.568883 1 N pz
Vector 40 Occ=0.000000D+00 E= 1.064074D+00
MO Center= 2.0D-01, -7.0D-08, 7.3D-08, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.871703 2 N s 14 30.121066 1 N s
44 10.108627 2 N px 39 7.961211 2 N s
10 -7.284693 1 N s 15 6.923090 1 N px
68 -3.394883 3 O s 40 -2.883604 2 N px
69 2.426278 3 O px 73 -2.422128 3 O px
Vector 41 Occ=0.000000D+00 E= 1.083772D+00
MO Center= 3.0D-01, 2.0D-08, -2.1D-08, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -0.910628 3 O pz 70 0.883667 3 O py
55 0.726135 2 N dxz 54 -0.704637 2 N dxy
46 -0.687261 2 N pz 75 0.685201 3 O pz
45 0.666914 2 N py 74 -0.664914 3 O py
26 -0.584058 1 N dxz 25 0.566766 1 N dxy
Vector 42 Occ=0.000000D+00 E= 1.083772D+00
MO Center= 3.0D-01, -1.8D-10, -1.5D-10, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.910628 3 O py 71 0.883667 3 O pz
54 -0.726135 2 N dxy 55 -0.704637 2 N dxz
45 0.687261 2 N py 74 -0.685201 3 O py
46 0.666914 2 N pz 75 -0.664914 3 O pz
25 0.584058 1 N dxy 26 0.566766 1 N dxz
Vector 43 Occ=0.000000D+00 E= 1.129196D+00
MO Center= -5.0D-01, -1.0D-09, 1.0D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.524946 1 N dyz 57 -1.039672 2 N dyz
86 -0.631308 3 O dyz
Vector 44 Occ=0.000000D+00 E= 1.129217D+00
MO Center= -5.0D-01, -6.0D-10, 6.7D-10, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.762445 1 N dyy 29 -0.762445 1 N dzz
56 -0.519845 2 N dyy 58 0.519845 2 N dzz
85 -0.315682 3 O dyy 87 0.315682 3 O dzz
Vector 45 Occ=0.000000D+00 E= 1.219451D+00
MO Center= 2.5D-01, 2.8D-09, -2.9D-09, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.804534 3 O s 10 20.444919 1 N s
40 20.136198 2 N px 11 7.121081 1 N px
69 6.913884 3 O px 43 -4.713178 2 N s
39 -4.526050 2 N s 14 3.962729 1 N s
64 3.239941 3 O s 44 1.802367 2 N px
Vector 46 Occ=0.000000D+00 E= 1.580965D+00
MO Center= 7.5D-01, 3.7D-10, -3.7D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.657196 3 O dyz 57 -1.067511 2 N dyz
28 0.654896 1 N dyz 51 -0.028641 2 N dyz
Vector 47 Occ=0.000000D+00 E= 1.580971D+00
MO Center= 7.5D-01, 2.2D-10, -2.4D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.828587 3 O dyy 87 -0.828587 3 O dzz
56 -0.533781 2 N dyy 58 0.533781 2 N dzz
27 0.327460 1 N dyy 29 -0.327460 1 N dzz
Vector 48 Occ=0.000000D+00 E= 1.686664D+00
MO Center= -3.6D-01, -8.3D-10, -7.8D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.162923 1 N dxz 55 1.535735 2 N dxz
42 -1.357079 2 N pz 25 1.249943 1 N dxy
13 1.178210 1 N pz 54 0.887494 2 N dxy
41 -0.784250 2 N py 12 0.680882 1 N py
84 -0.676527 3 O dxz 46 0.481165 2 N pz
Vector 49 Occ=0.000000D+00 E= 1.686664D+00
MO Center= -3.6D-01, 1.5D-09, -6.5D-10, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.162923 1 N dxy 54 1.535735 2 N dxy
41 -1.357079 2 N py 26 -1.249943 1 N dxz
12 1.178210 1 N py 55 -0.887494 2 N dxz
42 0.784250 2 N pz 13 -0.680882 1 N pz
83 -0.676527 3 O dxy 45 0.481165 2 N py
Vector 50 Occ=0.000000D+00 E= 1.720487D+00
MO Center= -5.9D-01, -2.2D-09, 2.9D-09, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.317531 1 N s 43 -7.771098 2 N s
10 6.862597 1 N s 44 5.628611 2 N px
72 -5.029187 3 O s 11 3.776807 1 N px
35 -3.710442 2 N s 39 3.364164 2 N s
53 -3.149928 2 N dxx 56 -2.524188 2 N dyy
Vector 51 Occ=0.000000D+00 E= 1.945032D+00
MO Center= -1.6D+00, 1.3D-09, -1.2D-09, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.080360 1 N s 43 -5.961370 2 N s
40 4.028683 2 N px 24 3.871121 1 N dxx
39 -3.867290 2 N s 11 3.010259 1 N px
6 2.534174 1 N s 68 -2.505798 3 O s
53 -2.112974 2 N dxx 27 2.088883 1 N dyy
Vector 52 Occ=0.000000D+00 E= 2.126289D+00
MO Center= -6.1D-01, 4.0D-11, -9.7D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.575530 1 N s 39 -17.199892 2 N s
14 -14.180462 1 N s 43 12.923866 2 N s
40 6.831316 2 N px 11 5.491793 1 N px
44 -4.379316 2 N px 68 -3.747997 3 O s
15 -3.672495 1 N px 56 2.886208 2 N dyy
Vector 53 Occ=0.000000D+00 E= 2.314225D+00
MO Center= 3.7D-01, -2.9D-09, 3.1D-09, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.772674 2 N dxz 54 2.626281 2 N dxy
84 -1.744385 3 O dxz 83 1.652284 3 O dxy
26 -1.350529 1 N dxz 25 1.279224 1 N dxy
71 0.843160 3 O pz 70 -0.798642 3 O py
13 -0.635096 1 N pz 12 0.601564 1 N py
Vector 54 Occ=0.000000D+00 E= 2.314225D+00
MO Center= 3.7D-01, 2.5D-11, -3.6D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.772674 2 N dxy 55 2.626281 2 N dxz
83 1.744385 3 O dxy 84 1.652284 3 O dxz
25 1.350529 1 N dxy 26 1.279224 1 N dxz
70 -0.843160 3 O py 71 -0.798642 3 O pz
12 0.635096 1 N py 13 0.601564 1 N pz
Vector 55 Occ=0.000000D+00 E= 2.554968D+00
MO Center= 1.2D+00, 3.1D-10, -3.3D-10, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.701127 1 N s 68 -13.412784 3 O s
43 -12.803732 2 N s 40 10.547426 2 N px
10 7.780297 1 N s 69 6.882014 3 O px
44 6.469833 2 N px 39 4.152069 2 N s
72 -3.577966 3 O s 15 2.961753 1 N px
Vector 56 Occ=0.000000D+00 E= 2.850068D+00
MO Center= 2.7D-01, 1.1D-09, -1.1D-09, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.887995 1 N s 53 6.608958 2 N dxx
43 -5.386875 2 N s 6 -3.661718 1 N s
44 3.218879 2 N px 72 -2.548230 3 O s
69 2.446501 3 O px 64 -2.112596 3 O s
39 2.050928 2 N s 7 -2.017864 1 N px
Vector 57 Occ=0.000000D+00 E= 3.099418D+00
MO Center= 1.1D+00, -3.9D-10, 4.1D-10, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.101449 3 O s 72 -7.601854 3 O s
43 4.614589 2 N s 85 -2.810502 3 O dyy
87 -2.810502 3 O dzz 40 -2.710488 2 N px
82 -2.671056 3 O dxx 44 2.203505 2 N px
64 -1.667832 3 O s 39 1.617988 2 N s
Vector 58 Occ=0.000000D+00 E= 3.654882D+00
MO Center= -1.7D-01, 1.3D-11, -9.5D-12, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.140948 2 N py 38 -0.962219 2 N pz
33 -0.902243 2 N py 34 0.760907 2 N pz
41 -0.476859 2 N py 8 0.456387 1 N py
83 0.438828 3 O dxy 42 0.402159 2 N pz
54 0.385942 2 N dxy 4 -0.383762 1 N py
Vector 59 Occ=0.000000D+00 E= 3.654882D+00
MO Center= -1.7D-01, -8.5D-12, 5.8D-12, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.140948 2 N pz 37 0.962219 2 N py
34 -0.902243 2 N pz 33 -0.760907 2 N py
42 -0.476859 2 N pz 9 0.456387 1 N pz
84 0.438828 3 O dxz 41 -0.402159 2 N py
55 0.385942 2 N dxz 5 -0.383762 1 N pz
Vector 60 Occ=0.000000D+00 E= 3.959406D+00
MO Center= -1.0D+00, -1.4D-10, 1.5D-10, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -1.227880 1 N pz 8 1.137527 1 N py
5 0.858101 1 N pz 55 -0.836064 2 N dxz
4 -0.794959 1 N py 54 0.774543 2 N dxy
26 -0.680955 1 N dxz 25 0.630847 1 N dxy
38 0.613748 2 N pz 37 -0.568586 2 N py
Vector 61 Occ=0.000000D+00 E= 3.959406D+00
MO Center= -1.0D+00, -3.7D-11, 4.2D-11, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.227880 1 N py 9 1.137527 1 N pz
4 -0.858101 1 N py 54 0.836064 2 N dxy
5 -0.794959 1 N pz 55 0.774543 2 N dxz
25 0.680955 1 N dxy 26 0.630847 1 N dxz
37 -0.613748 2 N py 38 -0.568586 2 N pz
Vector 62 Occ=0.000000D+00 E= 4.341684D+00
MO Center= -3.2D-01, -3.1D-10, 3.2D-10, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.527273 2 N s 14 8.278683 1 N s
10 -4.137053 1 N s 40 -3.649914 2 N px
44 2.851427 2 N px 39 2.350136 2 N s
15 1.838472 1 N px 36 1.600555 2 N px
68 1.526594 3 O s 32 -1.100188 2 N px
Vector 63 Occ=0.000000D+00 E= 4.504469D+00
MO Center= -6.3D-01, 5.2D-09, -5.3D-09, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.611577 1 N s 40 4.582717 2 N px
14 3.337193 1 N s 11 3.020560 1 N px
68 -2.682956 3 O s 43 -2.454549 2 N s
44 2.048504 2 N px 72 -1.949307 3 O s
6 -1.734751 1 N s 53 1.657938 2 N dxx
Vector 64 Occ=0.000000D+00 E= 4.537885D+00
MO Center= -5.9D-01, 3.6D-10, -2.3D-10, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.360114 2 N dxy 55 1.349948 2 N dxz
19 0.995831 1 N dxy 20 0.988388 1 N dxz
48 -0.963519 2 N dxy 49 -0.956317 2 N dxz
70 -0.392539 3 O py 71 -0.389605 3 O pz
8 0.360410 1 N py 9 0.357716 1 N pz
Vector 65 Occ=0.000000D+00 E= 4.537885D+00
MO Center= -5.9D-01, -5.0D-09, 5.1D-09, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.360114 2 N dxz 54 1.349948 2 N dxy
20 -0.995831 1 N dxz 19 0.988388 1 N dxy
49 0.963519 2 N dxz 48 -0.956317 2 N dxy
71 0.392539 3 O pz 70 -0.389605 3 O py
9 -0.360410 1 N pz 8 0.357716 1 N py
Vector 66 Occ=0.000000D+00 E= 4.539462D+00
MO Center= -3.4D-01, -3.5D-10, 3.5D-10, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.707082 2 N dyz 22 0.932396 1 N dyz
57 -0.810683 2 N dyz 28 -0.303012 1 N dyz
86 0.095264 3 O dyz 80 0.027109 3 O dyz
Vector 67 Occ=0.000000D+00 E= 4.539477D+00
MO Center= -3.4D-01, -2.3D-10, 2.3D-10, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.853526 2 N dyy 52 -0.853526 2 N dzz
21 0.466224 1 N dyy 23 -0.466224 1 N dzz
56 -0.405338 2 N dyy 58 0.405338 2 N dzz
27 -0.151520 1 N dyy 29 0.151520 1 N dzz
85 0.047632 3 O dyy 87 -0.047632 3 O dzz
Vector 68 Occ=0.000000D+00 E= 4.724029D+00
MO Center= -9.4D-01, -4.4D-11, 4.4D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.720408 1 N dyz 51 -0.963928 2 N dyz
28 -0.949815 1 N dyz 57 0.661529 2 N dyz
86 -0.094953 3 O dyz 80 -0.041709 3 O dyz
Vector 69 Occ=0.000000D+00 E= 4.724035D+00
MO Center= -9.4D-01, -3.4D-11, 3.1D-11, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.860190 1 N dyy 23 -0.860190 1 N dzz
50 -0.481990 2 N dyy 52 0.481990 2 N dzz
27 -0.474904 1 N dyy 29 0.474904 1 N dzz
56 0.330780 2 N dyy 58 -0.330780 2 N dzz
85 -0.047478 3 O dyy 87 0.047478 3 O dzz
Vector 70 Occ=0.000000D+00 E= 5.011968D+00
MO Center= 9.4D-01, 2.0D-10, -1.9D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.199860 3 O py 62 -0.957627 3 O py
67 0.932281 3 O pz 63 -0.744068 3 O pz
70 -0.707127 3 O py 71 -0.549432 3 O pz
74 0.447996 3 O py 45 -0.417790 2 N py
48 -0.383630 2 N dxy 75 0.348089 3 O pz
Vector 71 Occ=0.000000D+00 E= 5.011968D+00
MO Center= 9.4D-01, 1.0D-09, -1.3D-09, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 1.199860 3 O pz 63 -0.957627 3 O pz
66 -0.932281 3 O py 62 0.744068 3 O py
71 -0.707127 3 O pz 70 0.549432 3 O py
75 0.447996 3 O pz 46 -0.417790 2 N pz
49 -0.383630 2 N dxz 74 -0.348089 3 O py
Vector 72 Occ=0.000000D+00 E= 5.098513D+00
MO Center= -7.4D-01, 8.6D-09, -8.9D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.194794 1 N s 40 5.983911 2 N px
39 -4.377293 2 N s 53 -4.335372 2 N dxx
68 -3.927554 3 O s 11 3.791425 1 N px
7 3.601995 1 N px 36 2.655082 2 N px
24 2.622534 1 N dxx 6 2.554717 1 N s
Vector 73 Occ=0.000000D+00 E= 5.171160D+00
MO Center= -5.2D-01, 3.8D-11, 1.7D-10, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.515488 2 N dxy 55 1.491218 2 N dxz
25 1.158965 1 N dxy 26 1.140405 1 N dxz
48 -1.049496 2 N dxy 49 -1.032689 2 N dxz
19 -0.968091 1 N dxy 20 -0.952587 1 N dxz
12 0.528980 1 N py 13 0.520509 1 N pz
Vector 74 Occ=0.000000D+00 E= 5.171160D+00
MO Center= -5.2D-01, -9.3D-09, 9.5D-09, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.515488 2 N dxz 54 1.491218 2 N dxy
26 -1.158965 1 N dxz 25 1.140405 1 N dxy
49 1.049496 2 N dxz 48 -1.032689 2 N dxy
20 0.968091 1 N dxz 19 -0.952587 1 N dxy
13 -0.528980 1 N pz 12 0.520509 1 N py
Vector 75 Occ=0.000000D+00 E= 6.150539D+00
MO Center= -2.6D-01, 4.9D-11, -4.9D-11, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.476972 1 N s 43 -4.125581 2 N s
36 3.129145 2 N px 39 2.374805 2 N s
10 -2.187862 1 N s 7 1.679071 1 N px
65 1.483916 3 O px 44 1.461787 2 N px
24 1.128924 1 N dxx 82 -1.091163 3 O dxx
Vector 76 Occ=0.000000D+00 E= 6.656045D+00
MO Center= 1.1D+00, 4.0D-10, -4.8D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.977558 3 O dyy 81 -0.977558 3 O dzz
85 -0.479132 3 O dyy 87 0.479132 3 O dzz
56 0.104693 2 N dyy 58 -0.104693 2 N dzz
27 -0.041693 1 N dyy 29 0.041693 1 N dzz
50 -0.038448 2 N dyy 52 0.038448 2 N dzz
Vector 77 Occ=0.000000D+00 E= 6.656046D+00
MO Center= 1.1D+00, 8.0D-10, -8.3D-10, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.955115 3 O dyz 86 -0.958263 3 O dyz
57 0.209385 2 N dyz 28 -0.083386 1 N dyz
51 -0.076896 2 N dyz 22 0.037247 1 N dyz
Vector 78 Occ=0.000000D+00 E= 6.926119D+00
MO Center= 1.1D+00, -3.7D-09, 3.7D-09, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.431691 3 O dxy 78 -1.418393 3 O dxz
83 -1.109108 3 O dxy 84 1.098806 3 O dxz
54 -0.742864 2 N dxy 55 0.735963 2 N dxz
70 0.312932 3 O py 71 -0.310025 3 O pz
41 -0.203854 2 N py 42 0.201960 2 N pz
Vector 79 Occ=0.000000D+00 E= 6.926119D+00
MO Center= 1.1D+00, 2.3D-10, 1.9D-10, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.431691 3 O dxz 77 1.418393 3 O dxy
84 -1.109108 3 O dxz 83 -1.098806 3 O dxy
55 -0.742864 2 N dxz 54 -0.735963 2 N dxy
71 0.312932 3 O pz 70 0.310025 3 O py
42 -0.203854 2 N pz 41 -0.201960 2 N py
Vector 80 Occ=0.000000D+00 E= 6.953850D+00
MO Center= 4.8D-01, 3.7D-09, -4.1D-09, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.784331 2 N dxx 10 5.020837 1 N s
6 -3.557946 1 N s 35 3.287572 2 N s
68 -2.880012 3 O s 40 2.800713 2 N px
65 2.736150 3 O px 7 -2.585970 1 N px
69 2.368400 3 O px 82 -2.202809 3 O dxx
Vector 81 Occ=0.000000D+00 E= 7.329461D+00
MO Center= 1.0D+00, -4.4D-11, 4.9D-11, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.468275 3 O s 40 -4.892738 2 N px
10 -3.613008 1 N s 14 -3.056652 1 N s
69 -2.787574 3 O px 43 2.557626 2 N s
44 -1.424973 2 N px 11 -1.208850 1 N px
76 -1.166732 3 O dxx 64 -1.141121 3 O s
Vector 82 Occ=0.000000D+00 E= 1.237532D+01
MO Center= -5.7D-01, -3.2D-11, 2.3D-11, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.482128 1 N s 35 5.334137 2 N s
39 3.898255 2 N s 50 -2.422939 2 N dyy
52 -2.422939 2 N dzz 47 -2.341173 2 N dxx
53 -2.243835 2 N dxx 21 -2.139441 1 N dyy
23 -2.139441 1 N dzz 18 -2.075735 1 N dxx
Vector 83 Occ=0.000000D+00 E= 1.286729D+01
MO Center= -7.1D-01, 4.3D-11, -4.1D-11, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.258108 1 N s 43 -6.575318 2 N s
39 6.474507 2 N s 10 -5.981606 1 N s
6 -5.749789 1 N s 35 4.853554 2 N s
21 2.412116 1 N dyy 23 2.412116 1 N dzz
44 2.404776 2 N px 18 2.365407 1 N dxx
Vector 84 Occ=0.000000D+00 E= 1.766159D+01
MO Center= 1.1D+00, 1.6D-10, -1.6D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.688111 3 O s 68 7.313875 3 O s
72 -4.015581 3 O s 76 -3.336070 3 O dxx
79 -3.306532 3 O dyy 81 -3.306532 3 O dzz
85 -2.771728 3 O dyy 87 -2.771728 3 O dzz
82 -2.604245 3 O dxx 43 2.232308 2 N s
Vector 85 Occ=0.000000D+00 E= 4.954019D+01
MO Center= -6.6D-01, -1.5D-11, 1.3D-11, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.810382 1 N s 39 3.744393 2 N s
35 3.684729 2 N s 2 -3.167545 1 N s
31 -2.972760 2 N s 10 2.539466 1 N s
53 -2.313238 2 N dxx 1 1.909702 1 N s
72 -1.832536 3 O s 21 -1.801154 1 N dyy
Vector 86 Occ=0.000000D+00 E= 5.180398D+01
MO Center= -5.9D-01, 2.3D-11, -2.3D-11, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.521774 1 N s 43 -8.388693 2 N s
39 8.189192 2 N s 10 -6.331885 1 N s
6 -4.739449 1 N s 35 4.658180 2 N s
44 3.416586 2 N px 31 -3.343282 2 N s
2 3.100128 1 N s 15 2.204267 1 N px
Vector 87 Occ=0.000000D+00 E= 6.693806D+01
MO Center= 1.1D+00, 2.1D-11, -2.0D-11, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.280780 3 O s 64 5.265262 3 O s
60 -4.331440 3 O s 72 -4.248549 3 O s
43 2.840313 2 N s 59 2.709754 3 O s
85 -2.494512 3 O dyy 87 -2.494512 3 O dzz
82 -2.370787 3 O dxx 76 -2.358205 3 O dxx
Final MO vectors
----------------
global array: alpha evecs[1:87,1:87], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.00003 0.00279 0.55900 -0.03715 -0.08276 -0.03781
2 -0.00013 0.00264 0.45790 -0.05545 -0.12377 -0.05859
3 0.00003 0.00031 0.00183 0.05083 0.10336 -0.01190
4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
5 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
6 -0.00067 -0.00017 0.03338 0.15166 0.35248 0.20480
7 -0.00015 -0.00305 0.00440 0.06637 0.13832 -0.00311
8 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
9 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
10 -0.00214 -0.01732 0.03452 0.01242 0.19055 0.10060
11 -0.00172 -0.00685 0.00378 0.00334 0.05297 -0.01224
12 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
13 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
14 -0.00042 0.04933 -0.04055 0.03880 -0.00884 0.19968
15 -0.00090 0.01076 -0.01001 0.00601 -0.00832 0.03793
16 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
18 -0.00005 -0.00047 -0.00834 0.01013 0.02406 0.00397
19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
20 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
21 -0.00015 0.00032 -0.00954 -0.00165 -0.00240 0.00180
22 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
23 -0.00015 0.00032 -0.00954 -0.00165 -0.00240 0.00180
24 -0.00068 -0.00197 -0.01063 0.01418 0.01987 0.01539
25 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
26 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
27 -0.00063 0.00138 -0.01265 -0.00028 0.00388 0.01716
28 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
29 -0.00063 0.00138 -0.01265 -0.00028 0.00388 0.01716
30 0.00002 0.55908 -0.00304 -0.09528 -0.04189 0.05384
31 -0.00004 0.45751 -0.00210 -0.14244 -0.06291 0.08371
32 0.00007 0.00053 -0.00024 0.03666 -0.18242 -0.10538
33 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
35 -0.00071 0.02886 -0.00174 0.39408 0.18310 -0.30064
36 0.00102 -0.00116 0.00201 0.05820 -0.23799 -0.15631
37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
38 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
39 0.00343 0.05526 -0.01673 0.15351 0.03785 -0.15257
40 -0.00627 -0.00483 -0.00279 -0.03807 0.00786 -0.06193
41 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
42 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
43 0.01572 -0.04063 0.03825 -0.00891 0.00774 -0.18886
44 0.00717 0.02195 -0.01052 0.02777 0.00466 0.07215
45 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
46 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
47 -0.00017 -0.00852 0.00010 0.02770 0.00979 -0.00566
48 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
49 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
50 0.00001 -0.00997 0.00039 -0.00288 0.00031 -0.00255
51 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
52 0.00001 -0.00997 0.00039 -0.00288 0.00031 -0.00255
53 0.00013 -0.01029 -0.00981 0.01969 -0.00590 -0.04899
54 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
55 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
56 -0.00107 -0.01561 0.00192 -0.00440 0.00816 -0.01908
57 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
58 -0.00107 -0.01561 0.00192 -0.00440 0.00816 -0.01908
59 0.55265 -0.00007 0.00004 -0.08104 0.06193 -0.07666
60 0.46352 0.00001 -0.00021 -0.12427 0.09609 -0.11956
61 -0.00208 -0.00034 0.00037 -0.07675 0.04319 0.19672
62 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
63 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
64 0.02103 -0.00144 0.00246 0.35984 -0.28254 0.38029
65 0.00150 0.00140 -0.00247 -0.11695 0.06410 0.26659
66 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
67 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
68 0.03897 0.00127 0.00900 0.23802 -0.20446 0.39746
69 -0.00297 0.00294 -0.00529 -0.05846 0.03789 0.15160
70 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
71 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
72 -0.02502 -0.01764 0.00010 -0.04529 -0.00580 0.04768
73 0.00456 0.00221 0.00144 0.01472 -0.00217 0.00142
74 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
75 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
76 -0.00667 -0.00002 -0.00017 0.01466 -0.00828 -0.00589
77 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
78 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
79 -0.00689 0.00012 -0.00021 0.00033 -0.00045 0.01030
80 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
81 -0.00689 0.00012 -0.00021 0.00033 -0.00045 0.01030
82 -0.01325 -0.00284 0.00150 0.02636 -0.01401 0.00409
83 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
84 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
85 -0.01294 -0.00036 0.00022 -0.00118 -0.00059 0.02232
86 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
87 -0.01294 -0.00036 0.00022 -0.00118 -0.00059 0.02232
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 0.00000 -0.07943 -0.00000 -0.00000 0.00000
2 -0.00000 0.00000 -0.12541 -0.00000 -0.00000 0.00000
3 -0.00000 -0.00000 -0.20980 -0.00000 -0.00000 0.00000
4 0.08880 0.08262 0.00000 -0.13872 -0.12718 -0.14730
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74 -0.03583 -0.03525 0.00000 0.00000 -0.00000 -0.07760
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76 -0.00000 0.00000 -0.03778 -0.00000 -0.00000 -0.00000
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78 0.01751 -0.01780 -0.00000 0.00000 0.00000 -1.41839
79 0.00000 -0.00000 0.06027 0.97756 0.00030 0.00000
80 -0.00000 -0.00000 -0.00000 -0.00060 1.95512 0.00000
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2 0.00000 0.01084 0.01052 -1.22629 1.38952 -0.00155
3 0.00000 0.46987 0.08151 -0.10740 0.02065 -0.00646
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18 -0.00000 -0.62728 -0.18769 -2.07574 2.36541 0.02528
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29 -0.00000 -1.23132 -0.01644 -1.20513 1.81023 -0.01751
30 -0.00000 -0.04787 -0.01502 -0.10394 -0.10826 0.00322
31 -0.00000 -0.05372 -0.02450 -1.38116 -1.24304 -0.06438
32 -0.00000 0.00117 -0.11911 0.01777 -0.03686 -0.01161
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35 0.00000 3.28757 -0.41135 5.33414 4.85355 -0.08816
36 0.00000 0.21208 -0.28625 0.20385 -0.20549 0.04971
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63 -0.01582 -0.00000 0.00000 0.00000 0.00000 -0.00000
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68 -0.00000 -2.88001 6.46827 0.54568 0.01074 7.31388
69 0.00000 2.36840 -2.78757 -0.09790 0.24837 -0.71844
70 0.31002 0.00000 -0.00000 0.00000 0.00000 0.00000
71 0.31293 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
72 -0.00000 -0.95826 0.94537 -1.63450 -1.00365 -4.01558
73 -0.00000 -0.16512 0.13069 0.32496 0.03796 0.75668
74 -0.07688 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
75 -0.07760 0.00000 -0.00000 0.00000 0.00000 0.00000
76 0.00000 0.29159 -1.16673 0.01574 -0.01557 -3.33607
77 1.41839 0.00000 -0.00000 -0.00000 -0.00000 0.00000
78 1.43169 -0.00000 0.00000 0.00000 0.00000 -0.00000
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82 -0.00000 -2.20281 0.41465 -0.05277 -0.20431 -2.60425
83 -1.09881 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
84 -1.10911 0.00000 -0.00000 0.00000 0.00000 0.00000
85 0.00000 -0.24028 -1.13306 0.03360 -0.06388 -2.77173
86 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
87 -0.00000 -0.24028 -1.13306 0.03360 -0.06388 -2.77173
85 86 87
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1 1.90970 -1.81355 0.11341
2 -3.16754 3.10013 -0.21771
3 -0.07956 0.08356 -0.00874
4 0.00000 0.00000 -0.00000
5 -0.00000 -0.00000 0.00000
6 4.81038 -4.73945 0.39405
7 0.37236 -0.92881 0.12077
8 -0.00000 -0.00000 0.00000
9 0.00000 0.00000 -0.00000
10 2.53947 -6.33189 -0.37446
11 -0.02651 -1.35463 -0.29918
12 -0.00000 -0.00000 -0.00000
13 0.00000 0.00000 0.00000
14 0.91844 9.52177 -0.27166
15 0.06072 2.20427 -0.19963
16 -0.00000 -0.00000 0.00000
17 0.00000 0.00000 -0.00000
18 -1.78747 1.68646 -0.10473
19 -0.00000 -0.00000 0.00000
20 0.00000 0.00000 -0.00000
21 -1.80115 1.84103 -0.14668
22 -0.00000 -0.00000 0.00000
23 -1.80115 1.84103 -0.14668
24 -1.32405 1.03194 -0.12943
25 -0.00000 -0.00000 -0.00000
26 0.00000 0.00000 0.00000
27 -1.35763 1.67191 -0.14474
28 0.00000 0.00000 -0.00000
29 -1.35763 1.67191 -0.14474
30 1.78624 1.94899 0.00016
31 -2.97276 -3.34328 -0.01339
32 -0.00521 0.01072 0.00757
33 0.00000 0.00000 0.00000
34 -0.00000 -0.00000 -0.00000
35 3.68473 4.65818 -0.26287
36 0.27420 -0.34741 0.09282
37 -0.00000 -0.00000 -0.00000
38 0.00000 0.00000 0.00000
39 3.74439 8.18919 0.58906
40 -0.32143 -0.85919 -1.27919
41 -0.00000 -0.00000 0.00000
42 0.00000 0.00000 -0.00000
43 -0.25330 -8.38869 2.84031
44 1.19673 3.41659 1.13927
45 0.00000 0.00000 0.00000
46 -0.00000 -0.00000 -0.00000
47 -1.68572 -1.89301 -0.10790
48 0.00000 0.00000 0.00000
49 -0.00000 -0.00000 -0.00000
50 -1.71491 -1.99294 -0.01042
51 0.00000 0.00000 -0.00000
52 -1.71491 -1.99294 -0.01042
53 -2.31324 -0.25788 -0.44498
54 -0.00000 -0.00000 -0.00000
55 0.00000 0.00000 0.00000
56 -1.53773 -2.12518 -0.23377
57 -0.00000 -0.00000 0.00000
58 -1.53773 -2.12518 -0.23377
59 -0.06472 0.06782 2.70975
60 0.06859 -0.08508 -4.33144
61 0.02610 -0.06883 -0.00518
62 -0.00000 -0.00000 0.00000
63 0.00000 0.00000 -0.00000
64 0.09670 -0.35747 5.26526
65 -0.11468 0.45347 0.00566
66 -0.00000 -0.00000 -0.00000
67 0.00000 0.00000 0.00000
68 0.74340 -0.15864 7.28078
69 -0.15906 0.64637 -0.72609
70 0.00000 0.00000 0.00000
71 -0.00000 -0.00000 -0.00000
72 -1.83254 -1.83457 -4.24855
73 0.37687 0.08531 0.80644
74 -0.00000 -0.00000 -0.00000
75 0.00000 0.00000 0.00000
76 -0.01455 -0.06757 -2.35821
77 -0.00000 -0.00000 0.00000
78 0.00000 0.00000 -0.00000
79 0.01260 -0.02134 -2.33691
80 -0.00000 -0.00000 -0.00000
81 0.01260 -0.02134 -2.33691
82 -0.09122 -0.52390 -2.37079
83 -0.00000 -0.00000 -0.00000
84 0.00000 0.00000 0.00000
85 0.02652 -0.16959 -2.49451
86 0.00000 0.00000 0.00000
87 0.02652 -0.16959 -2.49451
center of mass
--------------
x = -0.00041083 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 142.564690370777 0.000000000000
0.000000000000 0.000000000000 142.564690370777
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -11.000000 -11.000000 22.000000
1 1 0 0 -0.079978 -0.039989 -0.039989 -0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -14.500323 -42.893021 -42.893021 71.285719
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -11.413201 -5.706600 -5.706600 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -11.413201 -5.706600 -5.706600 0.000000
Task times cpu: 15.3s wall: 15.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-N2O1-87879.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 11 is plotted
max element 0.33982850151804583
Task times cpu: 1.1s wall: 1.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-N2O1-87879.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 12 is plotted
max element 0.33341476031772743
Task times cpu: 1.2s wall: 1.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 304 304 1.56e+04 2650 3267 0 0 5547
number of processes/call 1.00e+00 1.02e+00 1.01e+00 0.00e+00 0.00e+00
bytes total: 6.95e+07 1.31e+07 2.96e+07 0.00e+00 0.00e+00 4.44e+04
bytes remote: 9.16e+05 2.71e+05 1.03e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2179872 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 51
current total bytes 0 0
maximum total bytes 80120 29314616
maximum total K-bytes 81 29315
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
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E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 17.6s wall: 17.7s
# MYMACHINENAME: Eric Bylaska - gorgon.emsl.pnl.gov :MYMACHINENAME