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 107283 ########################
#
# NWChemJobId: 5f7de500ed5761ed833a59ac
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Oct 7 08:55:37 2020
# - adding tag homolumoresubmitjob:54784:homolumoresubmitjob osmiles:[N][Na]:osmiles to input deck.
#
# - pubchem_synonyms = ['SODIUM AMIDE', '7782-92-5', 'Sodamide', 'Sodium amide (Na(NH2))', 'UNII-5DB3G6PX9D', '5DB3G6PX9D', 'Sodium amide, 50 wt. % suspension in toluene', 'Sodium amide, 95%, pure', 'Sodium amide, 99%, extra pure', 'sodiumamide', 'Natriu
#
# - queue_number = 107283
# - mformula = N1Na1
# - name = /srv/arrows/Projects/Work/homolumo-54784.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][Na]
# - csmiles = [N][Na]
# - InChI = InChI=1S/N.Na
# - InChIKey = ZXPSRPAUXQIYID-UHFFFAOYSA-N
# - pubchem_cid = 24533
# - pubchem_smiles = [NH2-].[Na+]
# - pubchem_iupac = sodium;azanide
# - pubchem_synonym0 = SODIUM AMIDE
# - 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
#
#
#
#
#
#
#
# Na ________________________ N..
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=N1Na1 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:54784:homolumoresubmitjob osmiles:[N][Na]:osmiles
echo
start dft-b3lyp-107283
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
N -1.343731 -0.000000 0.000000
Na 0.869180 -0.000000 0.000000
end
basis "ao basis" cartesian print
N library 6-311++G(2d,2p)
Na 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 2.223000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-107283.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
9
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-107283.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
10
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 107283 ########################
================================================================================
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 = Wed Oct 7 09:15:04 2020
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-107283.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-107283.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=N1Na1 charge=0 mult=1
----------------------------------------------------------
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 -1.35233450 0.00000000 0.00000000
2 Na 11.0000 0.86057650 0.00000000 0.00000000
Atomic Mass
-----------
N 14.003070
Na 22.989800
Effective nuclear repulsion energy (a.u.) 18.4131436705
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
N -1.35233450 0.00000000 0.00000000
Na 0.86057650 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Na | 1 N | 4.18180 | 2.21291
------------------------------------------------------------------------------
number of included internuclear distances: 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
Na (Sodium)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.61664000E+04 0.001032
1 S 5.37258000E+03 0.008071
1 S 1.21321000E+03 0.042129
1 S 3.39623000E+02 0.169789
1 S 1.09553000E+02 0.514621
1 S 3.87773000E+01 0.379817
2 S 3.87773000E+01 0.374762
2 S 1.45759000E+01 0.575769
2 S 5.26993000E+00 0.112933
3 S 1.82777000E+00 1.000000
4 S 6.19948000E-01 1.000000
5 S 5.72400000E-02 1.000000
6 S 2.40480000E-02 1.000000
7 P 1.44645000E+02 0.011485
7 P 3.39074000E+01 0.082383
7 P 1.06285000E+01 0.319658
7 P 3.82389000E+00 0.701295
8 P 1.44429000E+00 0.638506
8 P 5.52621000E-01 0.425365
9 P 1.88720000E-01 1.000000
10 P 4.65010000E-02 1.000000
11 P 1.62850000E-02 1.000000
12 S 7.60000000E-03 1.000000
13 P 7.60000000E-03 1.000000
14 D 3.50000000E-01 1.000000
15 D 8.75000000E-02 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=N1Na1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N 6-311++G(2d,2p) 11 29 5s4p2d
Na 6-311++G(2d,2p) 15 37 7s6p2d
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 11.000 2.223
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.55554165 0.00000000 0.00000000 2.126
2 1.62625378 0.00000000 0.00000000 2.223
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 100, 0 ) 0
2 ( 104, 0 ) 0
number of -cosmo- surface points = 204
molecular surface = 88.959 angstrom**2
molecular volume = 64.594 angstrom**3
G(cav/disp) = 1.305 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
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: 66
number of shells: 26
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 13.0 434
Na 1.80 88 19.0 434
Grid pruning is: on
Number of quadrature shells: 137
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: -216.15390832
Non-variational initial energy
------------------------------
Total energy = -215.710452
1-e energy = -338.309747
2-e energy = 104.186152
HOMO = -0.236382
LUMO = -0.236382
Time after variat. SCF: 0.3
Time prior to 1st pass: 0.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255206
Stack Space remaining (MW): 62.26 62258740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -216.8342400725 -2.35D+02 2.32D-02 4.13D-01 0.8
d= 0,ls=0.0,diis 2 -216.7198495381 1.14D-01 1.96D-02 7.69D-01 1.3
d= 0,ls=0.0,diis 3 -216.8344224354 -1.15D-01 4.01D-03 1.98D-01 1.8
d= 0,ls=0.0,diis 4 -216.8622373039 -2.78D-02 2.04D-03 3.95D-03 2.4
d= 0,ls=0.0,diis 5 -216.8631991189 -9.62D-04 1.72D-04 2.10D-04 2.9
Resetting Diis
d= 0,ls=0.0,diis 6 -216.8632284366 -2.93D-05 3.03D-05 8.55D-06 3.4
d= 0,ls=0.0,diis 7 -216.8632294091 -9.72D-07 2.43D-05 3.91D-07 3.9
d= 0,ls=0.0,diis 8 -216.8632292462 1.63D-07 1.71D-05 1.44D-06 4.5
d= 0,ls=0.0,diis 9 -216.8632294556 -2.09D-07 2.21D-06 3.73D-08 5.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254366
Stack Space remaining (MW): 62.26 62258740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -216.8909714958 -2.77D-02 8.94D-03 9.47D-03 5.7
d= 0,ls=0.0,diis 2 -216.8975932320 -6.62D-03 1.15D-03 9.96D-03 6.5
d= 0,ls=0.0,diis 3 -216.8990461965 -1.45D-03 8.49D-04 1.28D-03 7.3
d= 0,ls=0.0,diis 4 -216.8993122483 -2.66D-04 2.36D-04 4.44D-05 8.0
d= 0,ls=0.0,diis 5 -216.8993243805 -1.21D-05 2.78D-05 4.27D-06 8.8
d= 0,ls=0.0,diis 6 -216.8993252064 -8.26D-07 1.42D-05 3.71D-07 9.5
d= 0,ls=0.0,diis 7 -216.8993254071 -2.01D-07 1.59D-05 5.44D-08 10.3
d= 0,ls=0.0,diis 8 -216.8993256256 -2.18D-07 1.02D-05 4.54D-08 11.0
d= 0,ls=0.0,diis 9 -216.8993257662 -1.41D-07 6.65D-04 4.57D-08 11.8
d= 0,ls=0.0,diis 10 -216.8993178949 7.87D-06 3.76D-04 5.92D-08 12.6
d= 0,ls=0.0,diis 11 -216.8993146607 3.23D-06 4.54D-04 1.35D-07 13.3
d= 0,ls=0.0,diis 12 -216.8993117381 2.92D-06 5.56D-04 2.26D-06 14.1
d= 0,ls=0.0,diis 13 -216.8993105831 1.15D-06 1.27D-04 3.32D-07 14.8
d= 0,ls=0.0,diis 14 -216.8993105693 1.39D-08 8.65D-07 2.84D-07 15.6
Total DFT energy = -216.899310569260
One electron energy = -339.334619567913
Coulomb energy = 125.401168609189
Exchange-Corr. energy = -21.289680312720
Nuclear repulsion energy = 18.413143670476
COSMO energy = -0.089322968292
Numeric. integr. density = 17.999998976661
Total iterative time = 15.3s
COSMO solvation results
-----------------------
gas phase energy = -216.863229455591
sol phase energy = -216.899310569260
(electrostatic) solvation energy = 0.036081113669 ( 22.64 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-3.844179D+01
MO Center= 8.6D-01, 1.2D-13, -1.5D-14, r^2= 7.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.685160 2 Na s 30 0.378489 2 Na s
Vector 2 Occ=2.000000D+00 E=-1.430563D+01
MO Center= -1.4D+00, -1.1D-12, 1.7D-12, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.559056 1 N s 2 0.458784 1 N s
10 0.034081 1 N s
Vector 3 Occ=2.000000D+00 E=-2.202715D+00
MO Center= 8.7D-01, 8.9D-11, -2.5D-11, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.658746 2 Na s 33 0.455193 2 Na s
31 -0.276404 2 Na s 30 -0.096604 2 Na s
34 -0.040043 2 Na s
Vector 4 Occ=2.000000D+00 E=-1.140121D+00
MO Center= 8.6D-01, 9.8D-11, -9.2D-11, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.449749 2 Na py 41 -0.447938 2 Na pz
37 0.335630 2 Na py 38 -0.334279 2 Na pz
43 0.045904 2 Na py 44 -0.045719 2 Na pz
Vector 5 Occ=2.000000D+00 E=-1.139362D+00
MO Center= 8.6D-01, -1.4D-11, -4.5D-11, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.447974 2 Na py 41 0.449785 2 Na pz
37 0.334412 2 Na py 38 0.335764 2 Na pz
43 0.045341 2 Na py 44 0.045524 2 Na pz
Vector 6 Occ=2.000000D+00 E=-1.136673D+00
MO Center= 8.5D-01, -8.2D-11, 9.4D-11, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.632922 2 Na px 36 0.473779 2 Na px
42 0.065420 2 Na px 14 0.026660 1 N s
Vector 7 Occ=2.000000D+00 E=-6.335213D-01
MO Center= -1.3D+00, -5.8D-11, 3.0D-10, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.579678 1 N s 10 0.443450 1 N s
2 -0.196581 1 N s 1 -0.127587 1 N s
14 0.054429 1 N s 39 0.042935 2 Na px
36 0.031837 2 Na px 34 0.025810 2 Na s
Vector 8 Occ=2.000000D+00 E=-2.041135D-01
MO Center= -1.3D+00, 9.1D-11, -2.0D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.407161 1 N px 7 0.391122 1 N px
3 0.274287 1 N px 15 0.182203 1 N px
34 0.135255 2 Na s 33 -0.080865 2 Na s
32 -0.070114 2 Na s 39 0.057655 2 Na px
36 0.042683 2 Na px 6 -0.042065 1 N s
Vector 9 Occ=2.000000D+00 E=-1.947702D-01
MO Center= -1.3D+00, -2.2D-10, -1.2D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.284969 1 N py 13 0.286223 1 N pz
8 0.276573 1 N py 9 0.277786 1 N pz
4 0.194300 1 N py 5 0.195152 1 N pz
16 0.141817 1 N py 17 0.142437 1 N pz
Vector 10 Occ=0.000000D+00 E=-1.262768D-01
MO Center= -1.3D+00, 4.1D-10, -3.3D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.290446 1 N py 13 -0.289179 1 N pz
8 0.270237 1 N py 9 -0.269054 1 N pz
4 0.183171 1 N py 5 -0.182369 1 N pz
16 0.152016 1 N py 17 -0.151349 1 N pz
Vector 11 Occ=0.000000D+00 E=-2.856710D-02
MO Center= 7.5D-01, -5.6D-08, 2.2D-07, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.629782 2 Na s 35 0.458080 2 Na s
51 0.373614 2 Na s 10 -0.229005 1 N s
33 -0.164653 2 Na s 32 -0.105251 2 Na s
15 -0.102601 1 N px 64 -0.080690 2 Na dyy
66 -0.080621 2 Na dzz 61 -0.075284 2 Na dxx
Vector 12 Occ=0.000000D+00 E= 2.476779D-03
MO Center= -1.0D+00, 5.3D-08, -8.2D-07, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.925680 2 Na px 51 -0.508164 2 Na s
35 0.461300 2 Na s 10 0.202622 1 N s
34 0.200102 2 Na s 45 0.116698 2 Na px
11 -0.083303 1 N px 14 -0.071810 1 N s
48 -0.069664 2 Na px 33 -0.065835 2 Na s
Vector 13 Occ=0.000000D+00 E= 5.594990D-03
MO Center= 8.4D-01, 5.9D-07, 5.9D-07, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.731663 2 Na py 54 0.731084 2 Na pz
46 0.087866 2 Na py 47 0.087811 2 Na pz
49 -0.081872 2 Na py 50 -0.081233 2 Na pz
12 -0.057381 1 N py 13 -0.057415 1 N pz
8 -0.036372 1 N py 9 -0.036380 1 N pz
Vector 14 Occ=0.000000D+00 E= 8.355591D-03
MO Center= 8.6D-01, -1.5D-06, 1.5D-06, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.791432 2 Na py 54 -0.790837 2 Na pz
49 -0.152248 2 Na py 50 0.151484 2 Na pz
46 0.097303 2 Na py 47 -0.097252 2 Na pz
12 -0.051042 1 N py 13 0.051093 1 N pz
8 -0.037053 1 N py 9 0.037070 1 N pz
Vector 15 Occ=0.000000D+00 E= 1.587965D-02
MO Center= 3.7D+00, 8.3D-07, -1.7D-06, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.556721 2 Na s 35 1.542029 2 Na s
52 -0.681920 2 Na px 34 0.517660 2 Na s
48 0.434561 2 Na px 14 -0.377334 1 N s
45 -0.264117 2 Na px 15 -0.191076 1 N px
64 -0.159273 2 Na dyy 66 -0.159251 2 Na dzz
Vector 16 Occ=0.000000D+00 E= 3.358074D-02
MO Center= 8.8D-01, -2.6D-07, -2.6D-07, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.288916 2 Na py 50 1.290474 2 Na pz
53 -1.105303 2 Na py 54 -1.107042 2 Na pz
12 -0.070613 1 N py 13 -0.070703 1 N pz
43 0.056731 2 Na py 44 0.056784 2 Na pz
8 -0.053528 1 N py 9 -0.053572 1 N pz
Vector 17 Occ=0.000000D+00 E= 3.597933D-02
MO Center= -3.0D-01, 2.3D-06, -1.5D-06, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.229635 2 Na px 52 -1.663808 2 Na px
35 -0.952196 2 Na s 45 -0.551537 2 Na px
51 0.514750 2 Na s 34 0.486608 2 Na s
14 -0.417766 1 N s 15 -0.304435 1 N px
61 0.264676 2 Na dxx 10 0.200492 1 N s
Vector 18 Occ=0.000000D+00 E= 3.689917D-02
MO Center= 9.3D-01, -2.1D-06, 2.1D-06, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.296547 2 Na py 50 -1.294733 2 Na pz
53 -1.070276 2 Na py 54 1.069110 2 Na pz
12 -0.064735 1 N py 13 0.064654 1 N pz
43 0.061878 2 Na py 44 -0.061779 2 Na pz
8 -0.058558 1 N py 9 0.058461 1 N pz
Vector 19 Occ=0.000000D+00 E= 9.477899D-02
MO Center= 2.0D+00, -5.5D-08, 1.6D-07, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 3.376419 2 Na s 45 -1.999737 2 Na px
14 -1.805886 1 N s 48 1.443387 2 Na px
51 -1.054207 2 Na s 52 -0.708067 2 Na px
34 -0.627407 2 Na s 15 -0.517836 1 N px
64 -0.386889 2 Na dyy 66 -0.386780 2 Na dzz
Vector 20 Occ=0.000000D+00 E= 1.026443D-01
MO Center= 5.2D-01, -9.2D-08, -9.1D-08, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.413207 2 Na py 50 1.417977 2 Na pz
46 -1.277331 2 Na py 47 -1.281570 2 Na pz
53 -0.706988 2 Na py 54 -0.709428 2 Na pz
16 0.376052 1 N py 17 0.377342 1 N pz
62 0.113769 2 Na dxy 63 0.114190 2 Na dxz
Vector 21 Occ=0.000000D+00 E= 1.050684D-01
MO Center= 5.9D-01, 2.0D-07, -2.0D-07, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.449692 2 Na py 50 -1.445000 2 Na pz
46 -1.266158 2 Na py 47 1.262002 2 Na pz
53 -0.721177 2 Na py 54 0.718894 2 Na pz
16 0.321644 1 N py 17 -0.320641 1 N pz
62 0.089392 2 Na dxy 63 -0.089143 2 Na dxz
Vector 22 Occ=0.000000D+00 E= 1.206576D-01
MO Center= -1.6D+00, 1.5D-08, 2.8D-09, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.358758 1 N s 14 -1.312703 1 N s
15 1.198877 1 N px 48 -0.728352 2 Na px
34 -0.717651 2 Na s 11 -0.440692 1 N px
51 0.316155 2 Na s 64 0.223973 2 Na dyy
66 0.224049 2 Na dzz 6 -0.206379 1 N s
Vector 23 Occ=0.000000D+00 E= 1.333256D-01
MO Center= 6.3D-01, -8.5D-08, -1.6D-08, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.148554 2 Na px 48 -2.370712 2 Na px
34 -2.040618 2 Na s 35 1.937169 2 Na s
14 1.801033 1 N s 15 1.558950 1 N px
52 0.947049 2 Na px 61 -0.940875 2 Na dxx
10 0.656493 1 N s 64 -0.591230 2 Na dyy
Vector 24 Occ=0.000000D+00 E= 1.390251D-01
MO Center= -1.0D+00, 4.7D-08, 4.7D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.105248 1 N py 17 1.109957 1 N pz
49 -0.668731 2 Na py 50 -0.671593 2 Na pz
12 -0.411733 1 N py 13 -0.413487 1 N pz
53 0.298263 2 Na py 54 0.299550 2 Na pz
62 0.153696 2 Na dxy 63 0.154335 2 Na dxz
Vector 25 Occ=0.000000D+00 E= 1.505482D-01
MO Center= -1.2D+00, 1.5D-08, -1.5D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.119844 1 N py 17 -1.115080 1 N pz
49 -0.564773 2 Na py 50 0.562366 2 Na pz
12 -0.421322 1 N py 13 0.419527 1 N pz
53 0.244458 2 Na py 54 -0.243423 2 Na pz
62 0.157549 2 Na dxy 63 -0.156863 2 Na dxz
Vector 26 Occ=0.000000D+00 E= 2.004881D-01
MO Center= 8.5D-01, 3.5D-09, -4.0D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.717431 2 Na dyz 14 0.357196 1 N s
34 -0.259537 2 Na s 45 0.192750 2 Na px
10 -0.179028 1 N s 15 0.155052 1 N px
35 -0.116189 2 Na s 6 0.042007 1 N s
64 0.040131 2 Na dyy 48 -0.038204 2 Na px
Vector 27 Occ=0.000000D+00 E= 2.005861D-01
MO Center= 8.5D-01, 9.5D-10, -3.6D-09, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.859457 2 Na dyy 66 -0.860322 2 Na dzz
Vector 28 Occ=0.000000D+00 E= 2.229481D-01
MO Center= -2.9D-01, 3.8D-09, 2.0D-08, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.700601 1 N s 34 -4.282423 2 Na s
45 3.881335 2 Na px 15 3.646249 1 N px
10 -3.246187 1 N s 35 -1.295780 2 Na s
48 -0.703134 2 Na px 6 0.559644 1 N s
61 -0.486910 2 Na dxx 27 0.422767 1 N dyy
Vector 29 Occ=0.000000D+00 E= 2.502571D-01
MO Center= 7.8D-01, 6.0D-10, 6.0D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.630800 2 Na dxz 62 1.620449 2 Na dxy
17 0.638685 1 N pz 16 0.634614 1 N py
47 -0.375565 2 Na pz 46 -0.373191 2 Na py
13 0.078033 1 N pz 12 0.077541 1 N py
50 -0.074126 2 Na pz 49 -0.073633 2 Na py
Vector 30 Occ=0.000000D+00 E= 2.518131D-01
MO Center= 7.5D-01, 7.1D-10, -5.5D-10, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.626831 2 Na dxy 63 -1.616493 2 Na dxz
16 0.641765 1 N py 17 -0.637702 1 N pz
46 -0.376736 2 Na py 47 0.374331 2 Na pz
12 0.078415 1 N py 13 -0.077914 1 N pz
49 -0.074920 2 Na py 50 0.074466 2 Na pz
Vector 31 Occ=0.000000D+00 E= 3.165668D-01
MO Center= 1.9D+00, 2.6D-09, -1.4D-08, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.026954 1 N s 45 5.586986 2 Na px
34 -4.656538 2 Na s 15 2.468548 1 N px
61 -2.327930 2 Na dxx 48 -1.557297 2 Na px
35 -1.372411 2 Na s 64 1.017821 2 Na dyy
66 1.017844 2 Na dzz 52 0.561606 2 Na px
Vector 32 Occ=0.000000D+00 E= 4.008589D-01
MO Center= 8.9D-01, 6.8D-09, 3.7D-07, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.569950 2 Na s 61 -4.079914 2 Na dxx
64 -3.264826 2 Na dyy 66 -3.264737 2 Na dzz
14 2.914780 1 N s 45 2.168174 2 Na px
35 1.568678 2 Na s 15 1.522081 1 N px
33 -1.513218 2 Na s 55 -0.861973 2 Na dxx
Vector 33 Occ=0.000000D+00 E= 4.442182D-01
MO Center= 8.7D-01, 1.8D-07, -1.8D-07, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.079435 2 Na py 47 1.076486 2 Na pz
43 1.030023 2 Na py 44 -1.027220 2 Na pz
49 0.790530 2 Na py 50 -0.788383 2 Na pz
53 -0.344973 2 Na py 54 0.344041 2 Na pz
40 -0.250726 2 Na py 41 0.250045 2 Na pz
Vector 34 Occ=0.000000D+00 E= 4.446853D-01
MO Center= 8.8D-01, -1.8D-07, -1.8D-07, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.066111 2 Na py 47 -1.069010 2 Na pz
43 1.027517 2 Na py 44 1.030322 2 Na pz
49 0.783093 2 Na py 50 0.785235 2 Na pz
53 -0.342168 2 Na py 54 -0.343109 2 Na pz
40 -0.250494 2 Na py 41 -0.251179 2 Na pz
Vector 35 Occ=0.000000D+00 E= 5.608851D-01
MO Center= 7.1D-01, 5.1D-10, 1.0D-08, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.758971 1 N s 45 2.814318 2 Na px
34 -2.428771 2 Na s 61 -2.372125 2 Na dxx
15 2.170604 1 N px 42 1.564466 2 Na px
10 -0.881716 1 N s 6 0.416519 1 N s
11 0.396217 1 N px 35 -0.352620 2 Na s
Vector 36 Occ=0.000000D+00 E= 6.909603D-01
MO Center= -1.4D+00, -9.4D-10, 2.9D-09, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.480274 1 N s 6 -3.211636 1 N s
14 -3.147115 1 N s 27 -1.656981 1 N dyy
29 -1.657033 1 N dzz 24 -1.643087 1 N dxx
35 0.740614 2 Na s 34 -0.569009 2 Na s
48 -0.427178 2 Na px 42 0.351813 2 Na px
Vector 37 Occ=0.000000D+00 E= 8.034880D-01
MO Center= -5.0D-01, -6.0D-11, 7.5D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.979651 1 N py 13 -0.975686 1 N pz
56 -0.689096 2 Na dxy 57 0.686313 2 Na dxz
62 0.602536 2 Na dxy 63 -0.600099 2 Na dxz
8 -0.536092 1 N py 9 0.533920 1 N pz
16 -0.323266 1 N py 17 0.321958 1 N pz
Vector 38 Occ=0.000000D+00 E= 8.085047D-01
MO Center= -4.6D-01, 9.7D-10, 7.8D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.964203 1 N py 13 0.968118 1 N pz
56 -0.710550 2 Na dxy 57 -0.713443 2 Na dxz
62 0.609142 2 Na dxy 63 0.611618 2 Na dxz
8 -0.520802 1 N py 9 -0.522914 1 N pz
16 -0.309680 1 N py 17 -0.310939 1 N pz
Vector 39 Occ=0.000000D+00 E= 8.726611D-01
MO Center= 8.6D-01, -2.2D-10, 1.8D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.947792 2 Na dyz 65 -0.907535 2 Na dyz
34 0.059022 2 Na s 11 0.027487 1 N px
Vector 40 Occ=0.000000D+00 E= 8.727148D-01
MO Center= 8.6D-01, -2.2D-10, 9.1D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.974082 2 Na dyy 60 -0.973925 2 Na dzz
64 -0.453429 2 Na dyy 66 0.453684 2 Na dzz
Vector 41 Occ=0.000000D+00 E= 9.045577D-01
MO Center= -2.5D-01, 1.4D-08, -1.3D-08, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.096230 2 Na dxy 57 -1.091730 2 Na dxz
62 -0.766063 2 Na dxy 63 0.762913 2 Na dxz
12 0.680109 1 N py 13 -0.677324 1 N pz
16 -0.619502 1 N py 17 0.616961 1 N pz
25 -0.409530 1 N dxy 26 0.407841 1 N dxz
Vector 42 Occ=0.000000D+00 E= 9.071978D-01
MO Center= -3.9D-01, -1.6D-08, 8.2D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 4.584505 2 Na s 11 -1.746169 1 N px
14 -1.618822 1 N s 64 -1.516028 2 Na dyy
66 -1.516076 2 Na dzz 10 -1.361016 1 N s
45 -1.151804 2 Na px 55 -1.006220 2 Na dxx
7 0.756455 1 N px 42 -0.708788 2 Na px
Vector 43 Occ=0.000000D+00 E= 9.110006D-01
MO Center= -2.7D-01, 2.6D-09, 3.5D-09, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.090527 2 Na dxy 57 1.095023 2 Na dxz
62 -0.744081 2 Na dxy 63 -0.747144 2 Na dxz
12 0.699548 1 N py 13 0.702437 1 N pz
16 -0.617139 1 N py 17 -0.619686 1 N pz
25 -0.381498 1 N dxy 26 -0.383063 1 N dxz
Vector 44 Occ=0.000000D+00 E= 9.473757D-01
MO Center= -4.7D-01, -8.7D-10, -5.4D-09, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -4.723177 2 Na s 14 4.567132 1 N s
10 -3.880509 1 N s 45 2.154816 2 Na px
15 2.071105 1 N px 55 1.334644 2 Na dxx
6 1.316597 1 N s 24 1.166156 1 N dxx
11 -1.103006 1 N px 64 1.026168 2 Na dyy
Vector 45 Occ=0.000000D+00 E= 1.070880D+00
MO Center= -1.3D+00, 6.8D-10, -7.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.868947 1 N dyy 29 -0.868569 1 N dzz
64 -0.107996 2 Na dyy 66 0.108519 2 Na dzz
Vector 46 Occ=0.000000D+00 E= 1.077318D+00
MO Center= -1.3D+00, 8.9D-11, -5.4D-10, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.734445 1 N dyz 34 0.501008 2 Na s
10 0.431232 1 N s 14 -0.236157 1 N s
65 -0.213644 2 Na dyz 64 -0.137202 2 Na dyy
66 -0.137663 2 Na dzz 6 -0.128903 1 N s
55 -0.127111 2 Na dxx 61 -0.114831 2 Na dxx
Vector 47 Occ=0.000000D+00 E= 1.128682D+00
MO Center= 9.1D-01, 4.1D-10, -3.3D-09, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 16.271346 2 Na s 61 -6.144620 2 Na dxx
64 -5.428067 2 Na dyy 66 -5.428033 2 Na dzz
33 -3.124468 2 Na s 58 -3.042142 2 Na dyy
60 -3.042176 2 Na dzz 55 -2.420323 2 Na dxx
14 2.213029 1 N s 45 1.330631 2 Na px
Vector 48 Occ=0.000000D+00 E= 1.181778D+00
MO Center= -9.7D-01, -9.2D-11, 8.6D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.198950 1 N dxy 26 -1.193842 1 N dxz
56 0.590145 2 Na dxy 57 -0.587628 2 Na dxz
43 -0.156902 2 Na py 44 0.156233 2 Na pz
12 0.149923 1 N py 13 -0.149282 1 N pz
8 -0.068920 1 N py 9 0.068625 1 N pz
Vector 49 Occ=0.000000D+00 E= 1.205614D+00
MO Center= -1.0D+00, 1.0D-11, 7.8D-10, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.203268 1 N dxy 26 1.208418 1 N dxz
56 0.560465 2 Na dxy 57 0.562862 2 Na dxz
43 -0.155212 2 Na py 44 -0.155875 2 Na pz
12 0.143178 1 N py 13 0.143789 1 N pz
62 0.068182 2 Na dxy 63 0.068475 2 Na dxz
Vector 50 Occ=0.000000D+00 E= 1.646958D+00
MO Center= -6.4D-01, -4.7D-10, -7.0D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.470682 1 N s 34 -3.124136 2 Na s
11 1.666449 1 N px 42 1.400982 2 Na px
6 -1.256746 1 N s 27 -1.206086 1 N dyy
29 -1.206195 1 N dzz 64 0.945784 2 Na dyy
66 0.945797 2 Na dzz 61 0.891925 2 Na dxx
Vector 51 Occ=0.000000D+00 E= 2.138555D+00
MO Center= -1.4D+00, -3.3D-11, -3.4D-10, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.057512 1 N s 27 -2.873997 1 N dyy
29 -2.874075 1 N dzz 24 -2.799843 1 N dxx
14 -2.516531 1 N s 6 -1.812366 1 N s
35 0.507285 2 Na s 15 -0.476383 1 N px
45 -0.373842 2 Na px 2 -0.344131 1 N s
Vector 52 Occ=0.000000D+00 E= 3.500498D+00
MO Center= 8.1D-01, 4.5D-11, -3.5D-10, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 9.776153 2 Na s 61 -3.086563 2 Na dxx
64 -2.957890 2 Na dyy 66 -2.957889 2 Na dzz
32 -2.312925 2 Na s 55 -2.214249 2 Na dxx
58 -2.145731 2 Na dyy 60 -2.145733 2 Na dzz
33 1.115668 2 Na s 14 0.353043 1 N s
Vector 53 Occ=0.000000D+00 E= 3.819556D+00
MO Center= -1.4D+00, 3.9D-10, -3.9D-10, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.114055 1 N py 9 -1.109255 1 N pz
4 -0.920851 1 N py 5 0.916883 1 N pz
12 -0.648242 1 N py 13 0.645449 1 N pz
16 0.254716 1 N py 17 -0.253618 1 N pz
49 -0.063766 2 Na py 50 0.063491 2 Na pz
Vector 54 Occ=0.000000D+00 E= 3.843740D+00
MO Center= -1.4D+00, -2.2D-11, -3.2D-11, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.112989 1 N py 9 1.117806 1 N pz
4 -0.914852 1 N py 5 -0.918812 1 N pz
12 -0.645387 1 N py 13 -0.648180 1 N pz
16 0.253112 1 N py 17 0.254207 1 N pz
49 -0.063521 2 Na py 50 -0.063795 2 Na pz
Vector 55 Occ=0.000000D+00 E= 3.925076D+00
MO Center= -1.3D+00, -3.1D-10, 1.6D-10, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 2.074332 2 Na s 7 1.642424 1 N px
10 -1.351095 1 N s 3 -1.283532 1 N px
11 -1.250870 1 N px 64 -0.726529 2 Na dyy
66 -0.726530 2 Na dzz 15 0.521957 1 N px
61 -0.482680 2 Na dxx 6 0.423630 1 N s
Vector 56 Occ=0.000000D+00 E= 4.446101D+00
MO Center= 8.3D-01, 1.4D-10, -1.4D-10, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.897818 2 Na py 41 -0.894176 2 Na pz
37 -0.786031 2 Na py 38 0.782842 2 Na pz
43 -0.491195 2 Na py 44 0.489202 2 Na pz
46 0.288684 2 Na py 47 -0.287513 2 Na pz
49 -0.197860 2 Na py 50 0.197057 2 Na pz
Vector 57 Occ=0.000000D+00 E= 4.447420D+00
MO Center= 8.3D-01, -2.4D-10, -2.4D-10, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.895411 2 Na py 41 0.899059 2 Na pz
37 -0.783709 2 Na py 38 -0.786902 2 Na pz
43 -0.490269 2 Na py 44 -0.492266 2 Na pz
46 0.287305 2 Na py 47 0.288475 2 Na pz
49 -0.197123 2 Na py 50 -0.197926 2 Na pz
Vector 58 Occ=0.000000D+00 E= 4.612918D+00
MO Center= 7.5D-01, -1.8D-11, 4.9D-10, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.320974 2 Na px 14 -1.109822 1 N s
36 -1.102617 2 Na px 34 1.003826 2 Na s
42 -0.960594 2 Na px 15 -0.427540 1 N px
45 -0.394336 2 Na px 61 0.339705 2 Na dxx
11 -0.263531 1 N px 18 -0.198538 1 N dxx
Vector 59 Occ=0.000000D+00 E= 4.775926D+00
MO Center= -1.4D+00, 7.4D-11, -7.8D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.974880 1 N dyy 23 -0.974769 1 N dzz
27 -0.451494 1 N dyy 29 0.451445 1 N dzz
64 0.032129 2 Na dyy 66 -0.032077 2 Na dzz
Vector 60 Occ=0.000000D+00 E= 4.788089D+00
MO Center= -1.3D+00, 1.0D-11, -3.6D-11, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.948321 1 N dyz 28 -0.901327 1 N dyz
65 0.064019 2 Na dyz 34 0.056102 2 Na s
42 -0.038638 2 Na px 14 -0.037349 1 N s
6 0.033181 1 N s 24 -0.031637 1 N dxx
18 0.030992 1 N dxx 11 -0.029853 1 N px
Vector 61 Occ=0.000000D+00 E= 4.828027D+00
MO Center= -1.3D+00, 2.0D-10, -2.0D-10, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.379588 1 N dxy 20 -1.373629 1 N dxz
25 -0.692622 1 N dxy 26 0.689630 1 N dxz
40 -0.130974 2 Na py 41 0.130408 2 Na pz
43 0.110818 2 Na py 44 -0.110340 2 Na pz
62 -0.106247 2 Na dxy 63 0.105788 2 Na dxz
Vector 62 Occ=0.000000D+00 E= 4.857980D+00
MO Center= -1.3D+00, -7.0D-11, 4.3D-11, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.375120 1 N dxy 20 1.381086 1 N dxz
25 -0.689285 1 N dxy 26 -0.692275 1 N dxz
40 -0.122070 2 Na py 41 -0.122600 2 Na pz
43 0.105679 2 Na py 44 0.106137 2 Na pz
62 -0.105301 2 Na dxy 63 -0.105758 2 Na dxz
Vector 63 Occ=0.000000D+00 E= 5.076305D+00
MO Center= -1.2D+00, -1.6D-10, 3.9D-10, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.277398 2 Na s 10 1.172946 1 N s
18 -1.137831 1 N dxx 42 0.755535 2 Na px
11 0.704305 1 N px 27 -0.630604 1 N dyy
29 -0.630739 1 N dzz 21 0.576143 1 N dyy
23 0.576430 1 N dzz 24 0.576484 1 N dxx
Vector 64 Occ=0.000000D+00 E= 1.265177D+01
MO Center= -1.4D+00, 6.5D-14, -6.3D-12, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.241094 1 N s 10 4.942562 1 N s
18 -3.199628 1 N dxx 21 -3.196628 1 N dyy
23 -3.196644 1 N dzz 24 -2.282001 1 N dxx
27 -2.285850 1 N dyy 29 -2.285842 1 N dzz
2 -1.852282 1 N s 14 -1.128104 1 N s
Vector 65 Occ=0.000000D+00 E= 4.892687D+01
MO Center= -1.4D+00, 1.6D-13, -2.2D-12, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.370871 1 N s 6 5.322382 1 N s
2 -4.280642 1 N s 1 2.601541 1 N s
18 -2.414588 1 N dxx 21 -2.413083 1 N dyy
23 -2.413084 1 N dzz 24 -2.274829 1 N dxx
27 -2.278682 1 N dyy 29 -2.278681 1 N dzz
Vector 66 Occ=0.000000D+00 E= 9.810207D+01
MO Center= 8.6D-01, -6.2D-16, -4.3D-14, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.701517 2 Na s 34 1.647988 2 Na s
30 -1.540891 2 Na s 32 -1.070872 2 Na s
61 -0.515961 2 Na dxx 64 -0.497517 2 Na dyy
66 -0.497517 2 Na dzz 33 0.465594 2 Na s
55 -0.393385 2 Na dxx 58 -0.381485 2 Na dyy
Final MO vectors
----------------
global array: alpha evecs[1:66,1:66], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 0.55906 -0.00022 -0.00000 0.00000 0.00326
2 -0.00002 0.45878 -0.00045 -0.00000 0.00000 0.00496
3 0.00002 0.00030 0.00028 0.00000 -0.00000 -0.00380
4 0.00000 -0.00000 -0.00000 0.00033 0.00041 0.00000
5 -0.00000 0.00000 0.00000 -0.00033 0.00041 -0.00000
6 0.00012 0.02418 0.00171 0.00000 0.00000 -0.01347
7 0.00002 -0.00033 0.00104 0.00000 -0.00000 -0.00672
8 0.00000 0.00000 -0.00000 0.00059 0.00067 0.00000
9 0.00000 -0.00000 0.00000 -0.00058 0.00067 -0.00000
10 -0.00011 0.03408 -0.00042 0.00000 -0.00000 -0.00700
11 -0.00010 0.00074 0.00004 -0.00000 0.00000 -0.00164
12 -0.00000 -0.00000 -0.00000 0.00021 0.00025 0.00000
13 -0.00000 0.00000 -0.00000 -0.00021 0.00025 0.00000
14 -0.00043 -0.00902 -0.00078 -0.00000 -0.00000 0.02666
15 -0.00020 -0.00173 -0.00031 -0.00000 -0.00000 0.01187
16 0.00000 0.00000 0.00000 -0.00013 -0.00012 -0.00000
17 0.00000 -0.00000 -0.00000 0.00013 -0.00012 -0.00000
18 0.00003 -0.00856 0.00010 0.00000 0.00000 -0.00050
19 -0.00000 0.00000 -0.00000 0.00014 0.00015 0.00000
20 0.00000 -0.00000 0.00000 -0.00014 0.00015 -0.00000
21 -0.00002 -0.00856 -0.00022 -0.00000 0.00000 0.00015
22 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00004
23 -0.00002 -0.00856 -0.00022 -0.00000 0.00000 0.00015
24 -0.00017 -0.01349 0.00005 0.00000 0.00000 -0.00310
25 -0.00000 -0.00000 -0.00000 0.00049 0.00044 -0.00000
26 0.00000 0.00000 0.00000 -0.00048 0.00044 -0.00000
27 0.00008 -0.01361 0.00030 -0.00000 0.00000 0.00028
28 -0.00000 0.00015 -0.00001 -0.00000 0.00000 0.00028
29 0.00008 -0.01360 0.00030 -0.00000 0.00000 0.00028
30 0.37849 0.00000 -0.09660 -0.00000 0.00000 0.00148
31 0.68516 -0.00001 -0.27640 -0.00000 0.00000 0.00433
32 0.00728 0.00010 0.65875 0.00000 -0.00000 -0.01180
33 -0.00319 0.00003 0.45519 0.00000 -0.00000 -0.00390
34 -0.01261 -0.00006 -0.04004 -0.00000 0.00000 -0.01926
35 0.00047 0.00183 0.00182 -0.00000 0.00000 -0.00172
36 0.00013 -0.00002 0.00570 -0.00000 0.00000 0.47378
37 0.00000 0.00000 0.00000 0.33563 0.33441 0.00000
38 -0.00000 -0.00000 -0.00000 -0.33428 0.33576 -0.00000
39 -0.00002 0.00014 0.01011 -0.00000 0.00000 0.63292
40 -0.00000 -0.00000 0.00000 0.44975 0.44797 0.00000
41 0.00000 0.00000 -0.00000 -0.44794 0.44979 -0.00000
42 -0.00012 0.00029 0.00070 -0.00000 0.00000 0.06542
43 0.00000 0.00000 0.00000 0.04590 0.04534 0.00000
44 -0.00000 -0.00000 -0.00000 -0.04572 0.04552 -0.00000
45 -0.00027 -0.00150 -0.00081 0.00000 -0.00000 0.01103
46 -0.00000 -0.00000 -0.00000 -0.00650 -0.00631 -0.00000
47 0.00000 0.00000 0.00000 0.00648 -0.00634 -0.00000
48 0.00007 -0.00068 0.00028 -0.00000 0.00000 -0.00028
49 0.00000 -0.00000 0.00000 0.00484 0.00471 0.00000
50 -0.00000 0.00000 -0.00000 -0.00482 0.00472 0.00000
51 -0.00000 -0.00020 -0.00010 -0.00000 0.00000 0.00057
52 -0.00002 0.00025 -0.00011 0.00000 -0.00000 -0.00036
53 -0.00000 0.00000 -0.00000 -0.00217 -0.00211 -0.00000
54 0.00000 -0.00000 0.00000 0.00216 -0.00212 -0.00000
55 0.00299 0.00029 0.02118 0.00000 -0.00000 0.00650
56 -0.00000 -0.00000 -0.00000 0.00491 0.00534 0.00000
57 -0.00000 0.00000 0.00000 -0.00489 0.00536 -0.00000
58 0.00290 0.00024 0.02208 0.00000 -0.00000 -0.00140
59 -0.00000 0.00000 -0.00031 -0.00000 0.00000 0.00032
60 0.00290 0.00024 0.02207 0.00000 -0.00000 -0.00139
61 0.00392 0.00053 0.01231 0.00000 -0.00000 -0.00940
62 -0.00000 -0.00000 0.00000 -0.00146 -0.00151 -0.00000
63 0.00000 0.00000 -0.00000 0.00146 -0.00152 -0.00000
64 0.00380 0.00059 0.01182 0.00000 -0.00000 0.00200
65 -0.00000 -0.00000 0.00007 -0.00000 -0.00000 -0.00008
66 0.00380 0.00059 0.01182 0.00000 -0.00000 0.00200
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 -0.12759 0.00646 -0.00000 0.00000 0.01821 -0.00819
2 -0.19658 0.01012 -0.00000 0.00000 0.02923 -0.01373
3 0.00819 0.27429 -0.00000 0.00000 -0.04075 -0.04047
4 -0.00000 -0.00000 0.19430 0.18317 0.00000 0.00000
5 0.00000 0.00000 0.19515 -0.18237 -0.00000 -0.00000
6 0.57968 -0.04206 0.00000 -0.00000 -0.07275 0.00706
7 0.01488 0.39112 -0.00000 0.00000 -0.06103 -0.05408
8 -0.00000 -0.00000 0.27657 0.27024 0.00000 0.00000
9 0.00000 0.00000 0.27779 -0.26905 -0.00000 -0.00000
10 0.44345 0.00523 -0.00000 -0.00000 -0.22900 0.20262
11 0.01712 0.40716 -0.00000 0.00000 -0.06392 -0.08330
12 0.00000 -0.00000 0.28497 0.29045 0.00000 -0.00000
13 0.00000 0.00000 0.28622 -0.28918 -0.00000 -0.00000
14 0.05443 -0.03082 0.00000 0.00000 -0.07165 -0.07181
15 -0.00547 0.18220 -0.00000 0.00000 -0.10260 0.05114
16 0.00000 -0.00000 0.14182 0.15202 0.00000 0.00000
17 -0.00000 0.00000 0.14244 -0.15135 -0.00000 -0.00000
18 0.00498 0.00052 -0.00000 0.00000 -0.00019 -0.00055
19 0.00000 -0.00000 0.00055 0.00042 -0.00000 0.00000
20 -0.00000 0.00000 0.00055 -0.00042 0.00000 0.00000
21 0.00599 -0.00087 -0.00000 -0.00000 -0.00059 -0.00023
22 -0.00287 0.00027 0.00000 0.00000 0.00082 -0.00038
23 0.00598 -0.00087 0.00000 -0.00000 -0.00059 -0.00024
24 0.01827 0.00618 0.00000 0.00000 0.01101 -0.02129
25 0.00000 -0.00000 0.01217 0.01234 0.00000 0.00000
26 -0.00000 0.00000 0.01223 -0.01229 -0.00000 -0.00000
27 0.01879 -0.01040 0.00000 -0.00000 0.01145 -0.02181
28 -0.01327 0.00090 0.00000 0.00000 0.00172 -0.00081
29 0.01874 -0.01040 0.00000 -0.00000 0.01146 -0.02181
30 0.00282 0.00813 -0.00000 0.00000 0.01235 0.00388
31 0.00828 0.02406 -0.00000 0.00000 0.03647 0.01145
32 -0.02306 -0.07011 0.00000 -0.00000 -0.10525 -0.03255
33 -0.02070 -0.08087 0.00000 -0.00000 -0.16465 -0.06583
34 0.02581 0.13525 -0.00000 0.00000 0.62978 0.20010
35 -0.00545 0.00823 -0.00000 -0.00000 0.45808 0.46130
36 0.03184 0.04268 -0.00000 0.00000 -0.02712 -0.02231
37 -0.00000 0.00000 -0.01340 -0.01471 0.00000 -0.00000
38 0.00000 -0.00000 -0.01345 0.01465 -0.00000 -0.00000
39 0.04294 0.05765 -0.00000 0.00000 -0.04048 -0.03276
40 -0.00000 0.00000 -0.01876 -0.02082 0.00000 -0.00000
41 0.00000 -0.00000 -0.01884 0.02073 -0.00000 -0.00000
42 -0.00703 -0.01253 0.00000 -0.00000 0.05844 0.03950
43 0.00000 -0.00000 0.01409 0.01727 -0.00000 -0.00000
44 -0.00000 0.00000 0.01416 -0.01719 0.00000 0.00000
45 -0.00199 -0.00465 -0.00000 0.00000 -0.00758 0.11670
46 -0.00000 -0.00000 0.01045 0.01547 -0.00000 0.00000
47 0.00000 0.00000 0.01050 -0.01541 -0.00000 -0.00000
48 0.00338 0.00256 0.00000 -0.00000 -0.04302 -0.06966
49 0.00000 -0.00000 0.00415 0.01203 -0.00000 0.00000
50 -0.00000 0.00000 0.00416 -0.01197 0.00000 0.00000
51 -0.00004 -0.00409 0.00000 -0.00000 0.37361 -0.50816
52 -0.00086 0.00254 -0.00000 0.00000 -0.03910 0.92568
53 -0.00000 -0.00000 0.00077 0.00045 -0.00000 -0.00000
54 0.00000 0.00000 0.00078 -0.00045 -0.00000 0.00000
55 0.00942 0.01115 -0.00000 0.00000 -0.02911 -0.01309
56 -0.00000 0.00000 -0.01500 -0.01568 -0.00000 0.00000
57 0.00000 -0.00000 -0.01507 0.01561 0.00000 0.00000
58 -0.00252 -0.00799 -0.00000 -0.00000 -0.01064 -0.01393
59 -0.00043 -0.00122 0.00000 -0.00000 -0.00314 0.00021
60 -0.00252 -0.00799 -0.00000 -0.00000 -0.01065 -0.01393
61 -0.00447 -0.02611 -0.00000 -0.00000 -0.07528 -0.06246
62 0.00000 0.00000 -0.01476 -0.01674 0.00000 -0.00000
63 -0.00000 -0.00000 -0.01483 0.01667 -0.00000 0.00000
64 -0.00439 -0.02574 -0.00000 -0.00000 -0.08069 -0.06080
65 0.00168 -0.00007 -0.00000 0.00000 0.01436 -0.00471
66 -0.00439 -0.02574 -0.00000 -0.00000 -0.08062 -0.06082
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 0.00000 0.00567 -0.00000 -0.01700 -0.00000
2 0.00000 0.00000 0.00884 -0.00000 -0.02693 -0.00000
3 0.00000 -0.00000 -0.03077 -0.00000 -0.00996 -0.00000
4 -0.02743 -0.02594 0.00000 -0.03821 0.00000 -0.03865
5 -0.02744 0.02596 -0.00000 -0.03825 -0.00000 0.03859
6 -0.00000 -0.00000 -0.04155 0.00000 0.07691 0.00000
7 0.00000 -0.00000 -0.04644 -0.00000 -0.01085 -0.00000
8 -0.03637 -0.03705 0.00000 -0.05353 0.00000 -0.05856
9 -0.03638 0.03707 -0.00000 -0.05357 -0.00000 0.05846
10 -0.00000 0.00000 -0.00083 0.00000 0.20049 0.00000
11 0.00000 -0.00000 -0.05245 0.00000 -0.02476 -0.00000
12 -0.05738 -0.05104 0.00000 -0.07061 0.00000 -0.06473
13 -0.05742 0.05109 -0.00000 -0.07070 -0.00000 0.06465
14 0.00000 -0.00000 -0.37733 -0.00000 -0.41777 -0.00000
15 -0.00000 0.00000 -0.19108 -0.00000 -0.30444 -0.00000
16 0.01738 -0.00356 -0.00000 -0.01890 0.00000 -0.05598
17 0.01745 0.00349 0.00000 -0.01884 -0.00000 0.05583
18 -0.00000 0.00000 -0.00014 -0.00000 0.00096 0.00000
19 0.00011 0.00012 -0.00000 0.00035 -0.00000 0.00036
20 0.00011 -0.00012 -0.00000 0.00035 0.00000 -0.00036
21 0.00000 -0.00000 -0.00059 0.00000 0.00078 0.00000
22 0.00000 0.00000 0.00025 -0.00000 -0.00083 -0.00000
23 0.00000 -0.00000 -0.00059 0.00000 0.00078 0.00000
24 0.00000 -0.00000 -0.00872 -0.00000 -0.00140 0.00000
25 -0.00021 -0.00029 -0.00000 0.00202 -0.00000 0.00244
26 -0.00021 0.00029 0.00000 0.00202 0.00000 -0.00244
27 -0.00000 0.00000 -0.00722 -0.00000 -0.00590 -0.00000
28 0.00000 0.00000 0.00048 -0.00000 -0.00141 -0.00000
29 -0.00000 0.00000 -0.00722 -0.00000 -0.00591 -0.00000
30 -0.00000 0.00000 0.00732 0.00000 0.00020 0.00000
31 -0.00000 0.00000 0.02163 0.00000 0.00058 0.00000
32 0.00000 -0.00000 -0.06207 -0.00000 -0.00227 -0.00000
33 0.00000 -0.00000 -0.13290 0.00000 0.04546 0.00000
34 -0.00000 0.00000 0.51766 0.00000 0.48661 0.00000
35 -0.00000 0.00000 1.54203 -0.00000 -0.95220 -0.00000
36 0.00000 -0.00000 -0.01713 -0.00000 -0.01993 -0.00000
37 -0.01128 -0.01019 0.00000 -0.02347 0.00000 -0.02436
38 -0.01129 0.01020 0.00000 -0.02350 -0.00000 0.02433
39 0.00000 -0.00000 -0.02540 -0.00000 -0.02972 -0.00000
40 -0.01590 -0.01434 0.00000 -0.03653 0.00000 -0.03826
41 -0.01591 0.01436 0.00000 -0.03657 -0.00000 0.03821
42 0.00000 -0.00000 0.03677 0.00000 0.03322 0.00000
43 0.01288 0.01149 -0.00000 0.05673 -0.00000 0.06188
44 0.01290 -0.01152 -0.00000 0.05678 0.00000 -0.06178
45 -0.00000 0.00000 -0.26412 -0.00000 -0.55154 -0.00000
46 0.08787 0.09730 -0.00000 -0.00506 0.00000 0.00608
47 0.08781 -0.09725 0.00000 -0.00501 -0.00000 -0.00615
48 0.00000 -0.00000 0.43456 0.00000 2.22963 0.00000
49 -0.08187 -0.15225 0.00000 1.28892 -0.00000 1.29655
50 -0.08123 0.15148 -0.00000 1.29047 0.00000 -1.29473
51 0.00000 -0.00000 -1.55672 0.00000 0.51475 0.00000
52 -0.00000 0.00000 -0.68192 -0.00000 -1.66381 -0.00000
53 0.73166 0.79143 -0.00000 -1.10530 0.00000 -1.07028
54 0.73108 -0.79084 0.00000 -1.10704 -0.00000 1.06911
55 0.00000 -0.00000 -0.04514 0.00000 0.04441 0.00000
56 0.00628 0.00570 -0.00000 0.01300 -0.00000 0.01309
57 0.00629 -0.00571 -0.00000 0.01302 0.00000 -0.01307
58 0.00000 -0.00000 -0.02934 0.00000 0.03294 0.00000
59 0.00000 -0.00000 -0.00123 0.00000 0.00175 0.00000
60 0.00000 -0.00000 -0.02934 0.00000 0.03295 0.00000
61 0.00000 -0.00000 -0.08580 0.00000 0.26468 0.00000
62 0.00570 0.00734 -0.00000 -0.00913 0.00000 -0.00475
63 0.00569 -0.00732 0.00000 -0.00917 -0.00000 0.00478
64 0.00000 -0.00000 -0.15927 0.00000 0.10349 0.00000
65 0.00000 0.00000 0.00371 -0.00000 -0.01606 -0.00000
66 0.00000 -0.00000 -0.15925 0.00000 0.10342 0.00000
19 20 21 22 23 24
----------- ----------- ----------- ----------- ----------- -----------
1 0.00155 0.00000 -0.00000 -0.01879 -0.02425 0.00000
2 0.00114 0.00000 -0.00000 -0.03674 -0.04117 0.00000
3 0.01187 -0.00000 0.00000 -0.12057 0.03706 -0.00000
4 -0.00000 0.00412 0.00870 0.00000 -0.00000 -0.10561
5 0.00000 0.00412 -0.00867 -0.00000 -0.00000 -0.10606
6 -0.08459 -0.00000 0.00000 -0.20638 0.02520 0.00000
7 0.01658 -0.00000 0.00000 -0.12346 0.06299 -0.00000
8 -0.00000 0.01629 0.02103 0.00000 -0.00000 -0.10262
9 0.00000 0.01633 -0.02095 -0.00000 -0.00000 -0.10306
10 0.28868 0.00000 0.00000 1.35876 0.65649 -0.00000
11 -0.00928 0.00000 -0.00000 -0.44069 0.03697 -0.00000
12 -0.00000 -0.03642 -0.01770 0.00000 -0.00000 -0.41173
13 0.00000 -0.03656 0.01766 -0.00000 -0.00000 -0.41349
14 -1.80589 0.00000 -0.00000 -1.31270 1.80103 -0.00000
15 -0.51784 0.00000 -0.00000 1.19888 1.55895 -0.00000
16 -0.00000 0.37605 0.32164 -0.00000 0.00000 1.10525
17 0.00000 0.37734 -0.32064 0.00000 0.00000 1.10996
18 -0.00166 -0.00000 0.00000 -0.00840 -0.00249 0.00000
19 0.00000 -0.00284 -0.00249 0.00000 -0.00000 -0.00171
20 -0.00000 -0.00285 0.00248 -0.00000 -0.00000 -0.00172
21 -0.00131 0.00000 -0.00000 -0.00445 -0.00065 -0.00000
22 0.00017 0.00000 -0.00000 -0.00080 -0.00116 0.00000
23 -0.00131 0.00000 -0.00000 -0.00446 -0.00065 -0.00000
24 -0.05907 0.00000 -0.00000 -0.19441 -0.06701 0.00000
25 0.00000 -0.01155 -0.01355 0.00000 -0.00000 -0.00502
26 -0.00000 -0.01159 0.01350 -0.00000 -0.00000 -0.00504
27 -0.04136 -0.00000 0.00000 -0.19262 -0.06433 0.00000
28 0.00010 0.00000 -0.00000 -0.00157 -0.00173 0.00000
29 -0.04136 -0.00000 0.00000 -0.19263 -0.06434 0.00000
30 -0.01207 0.00000 -0.00000 0.00213 -0.00797 0.00000
31 -0.03573 0.00000 -0.00000 0.00628 -0.02377 0.00000
32 0.10664 -0.00000 0.00000 -0.01895 0.07576 -0.00000
33 0.03906 0.00000 0.00000 0.02955 -0.11987 0.00000
34 -0.62741 0.00000 -0.00000 -0.71765 -2.04062 0.00000
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4 -0.02232 0.00000 -0.00000 -0.00000 -0.92085 -0.91485
5 -0.02241 0.00000 0.00000 0.00000 0.91688 -0.91881
6 0.00000 -1.25675 -1.81237 -0.11767 0.00000 0.00000
7 -0.00000 -0.40139 -0.05633 -0.27234 0.00000 0.00000
8 -0.06479 0.00000 0.00000 0.00000 1.11406 1.11299
9 -0.06507 0.00000 -0.00000 -0.00000 -1.10925 1.11781
10 -0.00000 3.47068 9.05751 0.09017 -0.00000 -0.00000
11 -0.00000 1.66645 0.28506 0.23050 -0.00000 -0.00000
12 0.14318 -0.00000 -0.00000 -0.00000 -0.64824 -0.64539
13 0.14379 -0.00000 -0.00000 -0.00000 0.64545 -0.64818
14 0.00000 -0.61942 -2.51653 0.35304 0.00000 0.00000
15 0.00000 -0.37819 -0.47638 0.10313 0.00000 0.00000
16 0.05309 0.00000 0.00000 -0.00000 0.25472 0.25311
17 0.05332 0.00000 0.00000 0.00000 -0.25362 0.25421
18 0.00000 0.02114 -0.06849 0.02966 -0.00000 0.00000
19 0.01183 0.00000 0.00000 0.00000 -0.01747 -0.01748
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23 -0.00000 -0.02093 -0.07275 -0.00539 0.00000 -0.00000
24 0.00000 0.51606 -2.79984 0.12966 0.00000 0.00000
25 1.20327 -0.00000 0.00000 -0.00000 -0.00968 -0.00963
26 1.20842 0.00000 -0.00000 0.00000 0.00964 -0.00968
27 -0.00000 -1.20609 -2.87400 -0.04769 0.00000 0.00000
28 0.00000 -0.02546 -0.01826 -0.00045 0.00000 -0.00000
29 0.00000 -1.20620 -2.87407 -0.04770 0.00000 0.00000
30 -0.00000 -0.00784 0.00305 0.08520 0.00000 0.00000
31 -0.00000 -0.02295 0.01016 0.31292 0.00000 0.00000
32 0.00000 0.06237 -0.05474 -2.31292 -0.00000 -0.00000
33 -0.00000 0.48684 0.07446 1.11567 0.00000 0.00000
34 0.00000 -3.12414 0.13873 9.77615 0.00000 0.00000
35 0.00000 0.31216 0.50729 -0.33278 -0.00000 -0.00000
36 -0.00000 -0.07228 0.01763 -0.03383 0.00000 -0.00000
37 0.02359 -0.00000 0.00000 -0.00000 -0.00648 -0.00662
38 0.02369 0.00000 -0.00000 0.00000 0.00645 -0.00665
39 -0.00000 -0.16259 0.01760 0.02127 -0.00000 0.00000
40 0.03024 -0.00000 0.00000 0.00000 0.00362 0.00382
41 0.03037 0.00000 0.00000 -0.00000 -0.00360 0.00384
42 0.00000 1.40098 0.16358 0.11604 -0.00000 -0.00000
43 -0.15521 0.00000 -0.00000 -0.00000 0.01825 0.01804
44 -0.15588 -0.00000 0.00000 -0.00000 -0.01817 0.01811
45 0.00000 -0.30901 -0.37384 0.22640 0.00000 0.00000
46 -0.03775 0.00000 -0.00000 0.00000 -0.01658 -0.01637
47 -0.03791 0.00000 0.00000 0.00000 0.01651 -0.01644
48 0.00000 0.10274 -0.19942 -0.05405 -0.00000 -0.00000
49 0.01122 -0.00000 0.00000 0.00000 -0.06377 -0.06352
50 0.01127 -0.00000 -0.00000 -0.00000 0.06349 -0.06380
51 -0.00000 -0.04886 -0.05315 -0.01038 0.00000 0.00000
52 -0.00000 -0.03320 0.07269 0.02045 -0.00000 0.00000
53 -0.00598 0.00000 -0.00000 -0.00000 0.02422 0.02414
54 -0.00600 0.00000 0.00000 0.00000 -0.02411 0.02424
55 -0.00000 -0.80595 -0.01166 -2.21425 -0.00000 -0.00000
56 0.56047 -0.00000 0.00000 -0.00000 -0.05246 -0.05199
57 0.56286 -0.00000 -0.00000 0.00000 0.05223 -0.05222
58 -0.00000 0.64914 0.01073 -2.14573 -0.00000 -0.00000
59 -0.00000 -0.00084 -0.00020 -0.00043 0.00000 0.00000
60 -0.00000 0.64914 0.01073 -2.14573 -0.00000 -0.00000
61 -0.00000 0.89193 0.05322 -3.08656 -0.00000 -0.00000
62 0.06818 -0.00000 0.00000 -0.00000 -0.01220 -0.01218
63 0.06847 0.00000 0.00000 0.00000 0.01215 -0.01224
64 -0.00000 0.94578 0.11272 -2.95789 -0.00000 -0.00000
65 0.00000 0.00308 0.00204 0.00016 -0.00000 -0.00000
66 -0.00000 0.94580 0.11273 -2.95789 -0.00000 -0.00000
55 56 57 58 59 60
----------- ----------- ----------- ----------- ----------- -----------
1 0.00604 0.00000 0.00000 -0.00238 0.00000 -0.00101
2 0.00397 0.00000 -0.00000 -0.01181 0.00001 -0.00581
3 -1.28353 -0.00000 0.00000 0.09444 0.00001 -0.00506
4 0.00000 0.00683 0.00713 -0.00000 -0.00000 -0.00000
5 -0.00000 -0.00680 0.00716 0.00000 -0.00000 0.00000
6 0.42363 -0.00000 0.00000 0.05453 -0.00007 0.03318
7 1.64242 0.00000 -0.00000 -0.10300 -0.00002 0.01121
8 -0.00000 -0.01578 -0.01625 0.00000 0.00000 -0.00000
9 0.00000 0.01571 -0.01631 -0.00000 0.00000 -0.00000
10 -1.35110 0.00000 -0.00000 -0.05876 0.00004 -0.02153
11 -1.25087 0.00000 0.00000 -0.26353 0.00007 -0.02985
12 0.00000 0.03357 0.03398 -0.00000 -0.00000 0.00000
13 -0.00000 -0.03343 0.03412 0.00000 -0.00000 -0.00000
14 0.31719 0.00000 -0.00000 -1.10982 0.00009 -0.03735
15 0.52196 0.00000 -0.00000 -0.42754 0.00003 -0.01188
16 -0.00000 -0.03179 -0.03119 0.00000 -0.00000 0.00000
17 -0.00000 0.03166 -0.03132 -0.00000 -0.00000 -0.00000
18 -0.10376 0.00000 -0.00000 -0.19854 -0.00007 0.03099
19 0.00000 0.16754 0.15409 -0.00000 0.00000 -0.00000
20 -0.00000 -0.16685 0.15472 -0.00000 0.00000 0.00000
21 0.04061 -0.00000 0.00000 0.08729 0.97488 -0.02712
22 -0.00211 -0.00000 -0.00000 -0.02219 0.00400 1.94832
23 0.04060 -0.00000 -0.00000 0.08719 -0.97477 -0.02313
24 0.23524 0.00000 -0.00000 -0.07952 0.00007 -0.03164
25 0.00000 -0.02291 -0.01606 0.00000 -0.00000 0.00000
26 -0.00000 0.02281 -0.01613 0.00000 -0.00000 -0.00000
27 0.31437 -0.00000 0.00000 -0.03620 -0.45149 0.01272
28 0.00156 0.00000 0.00000 0.01020 -0.00185 -0.90133
29 0.31437 -0.00000 0.00000 -0.03615 0.45145 0.01087
30 0.01302 -0.00000 0.00000 -0.00296 0.00000 -0.00013
31 0.04720 -0.00000 0.00000 -0.01098 0.00000 -0.00051
32 -0.35365 0.00000 -0.00000 0.08909 -0.00001 0.00508
33 0.08300 0.00000 -0.00000 -0.15154 0.00003 -0.01125
34 2.07433 -0.00000 0.00000 1.00383 -0.00013 0.05610
35 -0.16681 -0.00000 0.00000 0.04407 -0.00000 0.00096
36 -0.06721 0.00000 -0.00000 -1.10262 0.00005 -0.02000
37 -0.00000 -0.78603 -0.78371 -0.00000 0.00000 -0.00000
38 -0.00000 0.78284 -0.78690 0.00000 0.00000 0.00000
39 0.08004 -0.00000 0.00000 1.32097 -0.00006 0.02677
40 0.00000 0.89782 0.89541 0.00000 -0.00000 0.00000
41 0.00000 -0.89418 0.89906 -0.00000 -0.00000 -0.00000
42 -0.34498 0.00000 -0.00000 -0.96059 0.00009 -0.03864
43 -0.00000 -0.49119 -0.49027 -0.00000 0.00000 -0.00000
44 0.00000 0.48920 -0.49227 0.00000 0.00000 0.00000
45 0.06495 0.00000 -0.00000 -0.39434 0.00003 -0.01493
46 0.00000 0.28868 0.28731 0.00000 -0.00000 0.00000
47 -0.00000 -0.28751 0.28848 -0.00000 -0.00000 -0.00000
48 -0.05910 -0.00000 0.00000 -0.04022 0.00000 -0.00014
49 0.00000 -0.19786 -0.19712 -0.00000 0.00000 -0.00000
50 0.00000 0.19706 -0.19793 0.00000 0.00000 0.00000
51 0.05294 0.00000 -0.00000 -0.01291 0.00000 -0.00032
52 0.00214 0.00000 -0.00000 0.03410 -0.00000 0.00045
53 -0.00000 0.08816 0.08784 0.00000 -0.00000 0.00000
54 -0.00000 -0.08780 0.08819 -0.00000 -0.00000 -0.00000
55 -0.30246 0.00000 -0.00000 0.07894 -0.00003 0.01378
56 0.00000 0.00440 0.00515 0.00000 -0.00000 0.00000
57 -0.00000 -0.00438 0.00517 0.00000 -0.00000 -0.00000
58 -0.40565 0.00000 -0.00000 -0.02805 -0.00277 -0.00385
59 0.00000 -0.00000 -0.00000 0.00013 -0.00001 -0.00552
60 -0.40565 0.00000 -0.00000 -0.02805 0.00279 -0.00386
61 -0.48268 0.00000 -0.00000 0.33970 -0.00001 0.00440
62 0.00000 -0.00710 -0.00585 0.00000 -0.00000 0.00000
63 -0.00000 0.00707 -0.00587 -0.00000 -0.00000 -0.00000
64 -0.72653 0.00000 -0.00000 -0.14423 0.03213 -0.01179
65 -0.00024 0.00000 0.00000 -0.00066 0.00013 0.06402
66 -0.72653 0.00000 -0.00000 -0.14424 -0.03208 -0.01166
61 62 63 64 65 66
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 -0.00000 -0.00035 -0.12150 2.60154 -0.00206
2 0.00000 -0.00000 0.00365 -1.85228 -4.28064 0.00404
3 -0.00000 -0.00000 0.13233 0.01474 0.01360 -0.00272
4 -0.01554 -0.01550 -0.00000 0.00000 -0.00000 0.00000
5 0.01548 -0.01557 -0.00000 -0.00000 0.00000 -0.00000
6 0.00000 -0.00000 -0.43379 7.24109 5.32238 -0.01612
7 0.00000 -0.00000 -0.29523 -0.03981 -0.04226 -0.00175
8 0.02542 0.02527 0.00000 -0.00000 0.00000 -0.00000
9 -0.02531 0.02538 0.00000 0.00000 -0.00000 0.00000
10 -0.00000 0.00000 1.17295 4.94256 5.37087 0.00926
11 -0.00000 -0.00000 0.70430 0.08760 0.10220 0.01228
12 -0.02960 -0.02925 -0.00000 0.00000 -0.00000 0.00000
13 0.02947 -0.02938 -0.00000 -0.00000 -0.00000 -0.00000
14 -0.00000 -0.00000 0.56823 -1.12810 -1.34426 0.06378
15 -0.00000 -0.00000 0.19314 -0.20180 -0.24966 0.02956
16 -0.05765 -0.05725 -0.00000 -0.00000 -0.00000 -0.00000
17 0.05740 -0.05750 0.00000 0.00000 0.00000 0.00000
18 0.00000 -0.00000 -1.13783 -3.19963 -2.41459 -0.00389
19 1.37959 1.37512 0.00000 0.00000 0.00000 -0.00000
20 -1.37363 1.38109 -0.00000 -0.00000 -0.00000 0.00000
21 -0.00000 -0.00000 0.57614 -3.19663 -2.41308 0.00352
22 0.00000 0.00000 0.06770 -0.00357 -0.00012 -0.00000
23 -0.00000 0.00000 0.57643 -3.19664 -2.41308 0.00352
24 -0.00000 0.00000 0.57648 -2.28200 -2.27483 0.02322
25 -0.69262 -0.68929 -0.00000 -0.00000 -0.00000 -0.00000
26 0.68963 -0.69228 0.00000 0.00000 0.00000 0.00000
27 0.00000 0.00000 -0.63060 -2.28585 -2.27868 -0.00895
28 -0.00000 -0.00000 -0.03204 0.00176 0.00010 0.00000
29 0.00000 -0.00000 -0.63074 -2.28584 -2.27868 -0.00895
30 -0.00000 -0.00000 0.00213 0.00030 -0.00071 -1.54089
31 -0.00000 -0.00000 0.00907 0.00038 -0.00002 1.70152
32 0.00000 0.00000 -0.09790 0.00225 0.01236 -1.07087
33 -0.00000 0.00000 0.25105 0.00692 0.00462 0.46559
34 0.00000 -0.00000 -1.27740 0.01257 -0.00484 1.64799
35 0.00000 -0.00000 0.01039 0.22259 0.26930 -0.06210
36 -0.00000 -0.00000 0.21498 0.00264 -0.00247 0.00147
37 0.10261 0.09491 0.00000 0.00000 -0.00000 -0.00000
38 -0.10217 0.09532 -0.00000 0.00000 0.00000 -0.00000
39 0.00000 0.00000 -0.32988 0.00935 0.01917 -0.00490
40 -0.13097 -0.12207 -0.00000 -0.00000 0.00000 0.00000
41 0.13041 -0.12260 0.00000 -0.00000 -0.00000 0.00000
42 -0.00000 -0.00000 0.75553 0.03624 0.04000 0.02032
43 0.11082 0.10568 0.00000 0.00000 0.00000 -0.00000
44 -0.11034 0.10614 -0.00000 0.00000 0.00000 -0.00000
45 -0.00000 0.00000 0.27965 -0.16837 -0.21388 0.03824
46 0.00332 0.00570 0.00000 0.00000 0.00000 -0.00000
47 -0.00331 0.00573 0.00000 -0.00000 -0.00000 0.00000
48 0.00000 -0.00000 -0.02356 -0.08795 -0.10245 -0.00976
49 0.01933 0.01746 -0.00000 0.00000 0.00000 0.00000
50 -0.01925 0.01754 -0.00000 -0.00000 -0.00000 -0.00000
51 0.00000 -0.00000 0.00431 -0.02251 -0.02799 0.00046
52 -0.00000 0.00000 0.00293 0.03200 0.03781 0.00310
53 -0.00790 -0.00707 0.00000 -0.00000 -0.00000 -0.00000
54 0.00786 -0.00710 0.00000 0.00000 0.00000 0.00000
55 0.00000 0.00000 -0.32704 0.03458 0.04492 -0.39339
56 -0.07292 -0.07239 -0.00000 -0.00000 -0.00000 -0.00000
57 0.07261 -0.07270 0.00000 0.00000 -0.00000 0.00000
58 -0.00000 0.00000 0.10771 0.01973 0.03202 -0.38148
59 -0.00000 -0.00000 -0.00020 0.00002 0.00000 -0.00000
60 -0.00000 0.00000 0.10771 0.01973 0.03202 -0.38148
61 -0.00000 0.00000 0.00165 0.05038 0.07415 -0.51596
62 -0.10625 -0.10530 -0.00000 -0.00000 -0.00000 -0.00000
63 0.10579 -0.10576 0.00000 0.00000 0.00000 0.00000
64 -0.00000 0.00000 0.29382 0.06239 0.08403 -0.49752
65 0.00000 0.00000 0.00216 -0.00013 -0.00001 -0.00000
66 -0.00000 0.00000 0.29383 0.06239 0.08403 -0.49752
center of mass
--------------
x = 0.04330079 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 152.182948232975 0.000000000000
0.000000000000 0.000000000000 152.182948232975
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 3.865727 1.932863 1.932863 -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 -13.543137 -44.175202 -44.175202 74.807267
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 -9.037990 -4.518995 -4.518995 0.000000
2 0 1 1 -1.720715 -0.860357 -0.860357 0.000000
2 0 0 2 -9.053082 -4.526541 -4.526541 0.000000
Task times cpu: 15.7s wall: 15.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-107283.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
max element 0.39010868832583040
Task times cpu: 1.4s wall: 1.4s
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-107283.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 0.37765572082197923
Task times cpu: 1.4s wall: 1.4s
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: 453 453 2.57e+04 2374 4473 0 0 1.21e+04
number of processes/call 1.00e+00 1.02e+00 1.01e+00 0.00e+00 0.00e+00
bytes total: 1.05e+08 1.22e+07 4.78e+07 0.00e+00 0.00e+00 9.68e+04
bytes remote: 5.54e+05 1.20e+05 7.99e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1266144 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 29302584
maximum total K-bytes 81 29303
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
-------
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: 18.4s wall: 18.5s
# MYMACHINENAME: Eric Bylaska - gorgon.emsl.pnl.gov :MYMACHINENAME