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=50521 datafilename=mo_orbital_nwchemarrows-2020-10-24-3-33-107938.out-140153-2020-10-24-3:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-10-24-3-33-107938.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 107938 ########################
#
# NWChemJobId: 5f91cc07ffdf8971c4266b82
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Oct 22 11:14:25 2020
# - adding tag homolumoresubmitjob:50521:homolumoresubmitjob osmiles:[S]:osmiles to input deck.
#
# - pubchem_synonyms = ['hydrogen sulfide', 'Hydrosulfuric acid', 'sulfane', 'Dihydrogen sulfide', 'Stink DAMP', 'Hydrogen sulphide', 'Dihydrogen monosulfide', 'Sulfureted hydrogen', 'Sewer gas', 'Netzschwefel', 'Kolospray', 'Liquamat', 'Micowetsulf', 'M
#
# - queue_number = 107938
# - mformula = S1
# - name = /srv/arrows/Projects/Work/homolumo-50521.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} mult{3} property{mo_coefficients}
# - smiles = [S]
# - csmiles = [S]
# - InChI = InChI=1S/S
# - InChIKey = NINIDFKCEFEMDL-UHFFFAOYSA-N
# - pubchem_cid = 402
# - pubchem_smiles = S
# - pubchem_iupac = sulfane
# - pubchem_synonym0 = hydrogen sulfide
# - 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 = 3
# - 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
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
# ..
# S
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=S1 charge=0 mult=3"
#machinejob:Shirky
#vtag= homolumoresubmitjob:50521:homolumoresubmitjob osmiles:[S]:osmiles
echo
start dft-b3lyp-107938
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
S 0.000000 0.000000 0.000000
end
basis "ao basis" cartesian print
S library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 3
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.023000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-107938.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
9
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-107938.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
10
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-107938.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
7
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-107938.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
8
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 107938 ########################
================================================================================
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 = arrow11
program = /home/bylaska/bin/nwchem
date = Sat Oct 24 03:33:05 2020
compiled = Sun_Nov_26_12:21:41_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2020-10-24-3-33-107938.nw
prefix = dft-b3lyp-107938.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-107938.db
status = startup
nproc = 32
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/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=S1 charge=0 mult=3
-------------------------------------------------------
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 S 16.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
S 31.972070
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
S 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 S 4.05000000E-02 1.000000
10 P 4.05000000E-02 1.000000
11 P 8.07994000E-01 1.000000
12 P 2.77460000E-01 1.000000
13 P 7.71410000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 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=S1 charge=0 mult=3
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 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 16.000 2.023
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 2.023
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 51.428 angstrom**2
molecular volume = 34.680 angstrom**3
G(cav/disp) = 1.117 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 16
Alpha electrons : 9
Beta electrons : 7
Charge : 0
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 37
number of shells: 15
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.
--- ---------- --------- --------- ---------
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 88
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: -397.48024795
Non-variational initial energy
------------------------------
Total energy = -397.187110
1-e energy = -549.324099
2-e energy = 152.136990
HOMO = -0.286138
LUMO = -0.286138
Time after variat. SCF: 1.0
Time prior to 1st pass: 1.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256566
Stack Space remaining (MW): 62.26 62258764
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -398.1165159207 -3.98D+02 6.18D-03 1.72D-01 1.3
2.62D-03 1.38D-01
d= 0,ls=0.0,diis 2 -398.1314443698 -1.49D-02 2.47D-03 7.39D-03 1.5
2.54D-03 6.87D-03
d= 0,ls=0.0,diis 3 -398.1337757466 -2.33D-03 8.24D-04 3.01D-03 1.7
6.00D-04 2.26D-03
d= 0,ls=0.0,diis 4 -398.1345573097 -7.82D-04 9.57D-05 1.12D-05 2.0
4.34D-05 3.40D-06
d= 0,ls=0.0,diis 5 -398.1345621269 -4.82D-06 6.35D-06 5.07D-08 2.2
1.77D-05 2.25D-07
d= 0,ls=0.0,diis 6 -398.1345622421 -1.15D-07 1.06D-06 5.67D-10 2.5
7.79D-07 2.08D-10
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256022
Stack Space remaining (MW): 62.26 62258764
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -398.1368296369 -2.27D-03 3.72D-04 6.10D-05 2.9
3.45D-04 5.74D-05
d= 0,ls=0.0,diis 2 -398.1369023838 -7.27D-05 9.06D-05 4.36D-06 3.3
3.69D-05 1.08D-06
d= 0,ls=0.0,diis 3 -398.1369043670 -1.98D-06 1.58D-05 1.24D-06 3.6
2.39D-05 1.32D-06
d= 0,ls=0.0,diis 4 -398.1369048974 -5.30D-07 3.50D-06 1.14D-08 4.0
1.92D-05 2.20D-08
d= 0,ls=0.0,diis 5 -398.1369050277 -1.30D-07 3.28D-06 7.90D-09 4.3
1.93D-05 1.29D-08
d= 0,ls=0.0,diis 6 -398.1369051552 -1.27D-07 5.58D-06 7.04D-09 4.7
3.44D-05 1.27D-08
d= 0,ls=0.0,diis 7 -398.1369053805 -2.25D-07 1.33D-04 6.91D-09 5.1
8.19D-04 1.25D-08
d= 0,ls=0.0,diis 8 -398.1369101176 -4.74D-06 2.47D-05 1.62D-08 5.4
1.51D-04 1.14D-08
d= 0,ls=0.0,diis 9 -398.1369108569 -7.39D-07 1.16D-04 1.96D-08 5.8
7.06D-04 1.19D-08
d= 0,ls=0.0,diis 10 -398.1369137512 -2.89D-06 3.13D-04 7.25D-09 6.2
1.87D-03 5.15D-09
d= 0,ls=0.0,diis 11 -398.1369155840 -1.83D-06 2.45D-05 1.49D-06 6.6
1.40D-04 4.95D-07
d= 0,ls=0.0,diis 12 -398.1369159023 -3.18D-07 1.50D-05 1.07D-06 6.9
3.91D-05 3.54D-07
d= 0,ls=0.0,diis 13 -398.1369163277 -4.25D-07 2.25D-05 4.29D-07 7.3
1.83D-05 1.43D-07
d= 0,ls=0.0,diis 14 -398.1369166126 -2.85D-07 1.16D-06 1.06D-09 7.7
3.47D-06 3.51D-10
Total DFT energy = -398.136916612600
One electron energy = -549.536042070683
Coulomb energy = 177.042487310836
Exchange-Corr. energy = -25.645794624913
Nuclear repulsion energy = 0.000000000000
COSMO energy = 0.002432772159
Numeric. integr. density = 15.999999998902
Total iterative time = 6.7s
COSMO solvation results
-----------------------
gas phase energy = -398.134562242096
sol phase energy = -398.136916612600
(electrostatic) solvation energy = 0.002354370504 ( 1.48 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-8.891113D+01
MO Center= 1.2D-17, 1.2D-18, 2.9D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654171 1 S s 1 0.410897 1 S s
Vector 2 Occ=1.000000D+00 E=-7.992242D+00
MO Center= 2.4D-15, 1.5D-15, 2.1D-15, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.589626 1 S s 3 0.522488 1 S s
2 -0.320730 1 S s 1 -0.119653 1 S s
5 0.027292 1 S s
Vector 3 Occ=1.000000D+00 E=-5.961151D+00
MO Center= -1.1D-18, 1.3D-16, -2.0D-15, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.704362 1 S pz 9 0.377084 1 S pz
10 0.059747 1 S px 19 0.059475 1 S pz
7 0.031986 1 S px
Vector 4 Occ=1.000000D+00 E=-5.961150D+00
MO Center= -1.8D-15, 2.9D-17, 2.5D-16, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.704362 1 S px 7 0.377084 1 S px
12 -0.059747 1 S pz 17 0.059475 1 S px
9 -0.031986 1 S pz
Vector 5 Occ=1.000000D+00 E=-5.941886D+00
MO Center= 1.2D-16, -1.5D-15, 2.7D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.707330 1 S py 8 0.378707 1 S py
18 0.058264 1 S py
Vector 6 Occ=1.000000D+00 E=-7.288223D-01
MO Center= 4.5D-14, 1.7D-14, 3.5D-14, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731105 1 S s 4 -0.375487 1 S s
6 0.323048 1 S s 3 -0.228245 1 S s
2 0.106044 1 S s 32 0.064028 1 S dxx
37 0.064030 1 S dzz 1 0.037235 1 S s
35 0.027653 1 S dyy
Vector 7 Occ=1.000000D+00 E=-3.353658D-01
MO Center= 1.0D-14, 5.6D-15, -3.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.626529 1 S pz 19 0.303450 1 S pz
25 0.288281 1 S pz 12 -0.207218 1 S pz
9 -0.108836 1 S pz 20 0.053670 1 S px
16 -0.051130 1 S pz 17 0.025994 1 S px
Vector 8 Occ=1.000000D+00 E=-3.353638D-01
MO Center= -3.0D-14, 6.1D-15, 1.5D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.626527 1 S px 17 0.303449 1 S px
23 0.288283 1 S px 10 -0.207218 1 S px
7 -0.108836 1 S px 22 -0.053670 1 S pz
14 -0.051130 1 S px 19 -0.025994 1 S pz
Vector 9 Occ=1.000000D+00 E=-2.940879D-01
MO Center= 1.4D-14, -9.9D-15, 1.2D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.599501 1 S py 24 0.338737 1 S py
18 0.294494 1 S py 11 -0.201106 1 S py
8 -0.106198 1 S py 15 -0.051134 1 S py
Vector 10 Occ=0.000000D+00 E= 1.236489D-02
MO Center= 7.3D-14, 6.0D-14, 2.1D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.585474 1 S s 6 -1.370559 1 S s
35 0.182485 1 S dyy 4 0.169102 1 S s
32 0.169889 1 S dxx 37 0.169888 1 S dzz
5 -0.158226 1 S s 3 0.070395 1 S s
29 0.038591 1 S dyy 2 -0.031309 1 S s
Vector 11 Occ=0.000000D+00 E= 5.238514D-02
MO Center= 4.0D-16, -5.8D-14, 3.5D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.614699 1 S py 24 -0.799861 1 S py
21 -0.141844 1 S py 18 -0.120726 1 S py
11 0.065207 1 S py 8 0.033163 1 S py
Vector 12 Occ=0.000000D+00 E= 5.396908D-02
MO Center= -6.9D-14, 6.2D-17, 4.2D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.596242 1 S px 23 -0.768557 1 S px
20 -0.125800 1 S px 17 -0.117988 1 S px
16 -0.093133 1 S pz 10 0.061453 1 S px
25 0.044841 1 S pz 7 0.030857 1 S px
Vector 13 Occ=0.000000D+00 E= 5.396917D-02
MO Center= -1.4D-15, 1.0D-16, -2.6D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.596242 1 S pz 25 -0.768555 1 S pz
22 -0.125799 1 S pz 19 -0.117988 1 S pz
14 0.093133 1 S px 12 0.061453 1 S pz
23 -0.044841 1 S px 9 0.030857 1 S pz
Vector 14 Occ=0.000000D+00 E= 3.109272D-01
MO Center= -1.7D-14, -7.3D-15, 1.6D-13, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.662576 1 S pz 16 -1.781796 1 S pz
22 -0.955210 1 S pz 23 0.258203 1 S px
14 -0.172790 1 S px 19 -0.149492 1 S pz
12 0.120959 1 S pz 20 -0.092632 1 S px
9 0.068818 1 S pz
Vector 15 Occ=0.000000D+00 E= 3.109276D-01
MO Center= 2.4D-13, -6.3D-15, -6.3D-14, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.662576 1 S px 14 -1.781795 1 S px
20 -0.955212 1 S px 25 -0.258203 1 S pz
16 0.172790 1 S pz 17 -0.149492 1 S px
10 0.120959 1 S px 22 0.092632 1 S pz
7 0.068818 1 S px
Vector 16 Occ=0.000000D+00 E= 3.176497D-01
MO Center= -1.7D-14, 2.2D-13, -1.3D-14, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.671713 1 S py 15 -1.780641 1 S py
21 -0.995814 1 S py 18 -0.143622 1 S py
11 0.123503 1 S py 8 0.071142 1 S py
Vector 17 Occ=0.000000D+00 E= 3.278953D-01
MO Center= 2.2D-14, 5.7D-18, 2.6D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.546507 1 S dxz 28 0.345294 1 S dxz
Vector 18 Occ=0.000000D+00 E= 3.280069D-01
MO Center= 2.5D-14, 6.0D-18, 2.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.773204 1 S dxx 37 -0.773253 1 S dzz
26 0.172683 1 S dxx 31 -0.172692 1 S dzz
Vector 19 Occ=0.000000D+00 E= 3.481521D-01
MO Center= -3.0D-13, -2.1D-13, -1.6D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.389473 1 S s 5 -1.943374 1 S s
13 -1.644706 1 S s 32 -1.470607 1 S dxx
37 -1.470585 1 S dzz 35 -1.236205 1 S dyy
26 -0.260423 1 S dxx 31 -0.260418 1 S dzz
29 -0.196940 1 S dyy 3 0.118785 1 S s
Vector 20 Occ=0.000000D+00 E= 3.568216D-01
MO Center= 1.7D-16, 1.3D-15, 1.9D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.545051 1 S dyz 30 0.337219 1 S dyz
33 0.132498 1 S dxy 27 0.028919 1 S dxy
Vector 21 Occ=0.000000D+00 E= 3.568230D-01
MO Center= 3.1D-15, 6.1D-16, -2.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.545051 1 S dxy 27 0.337219 1 S dxy
36 -0.132498 1 S dyz 30 -0.028919 1 S dyz
Vector 22 Occ=0.000000D+00 E= 3.680792D-01
MO Center= 4.0D-16, -1.8D-14, 1.1D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -1.125985 1 S dyy 6 1.113046 1 S s
5 -0.373813 1 S s 13 -0.278089 1 S s
29 -0.234106 1 S dyy 32 0.197257 1 S dxx
37 0.197230 1 S dzz 26 0.049465 1 S dxx
31 0.049459 1 S dzz 3 0.031845 1 S s
Vector 23 Occ=0.000000D+00 E= 1.310084D+00
MO Center= 6.6D-14, 2.2D-14, 4.5D-14, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.219671 1 S s 32 -3.048057 1 S dxx
37 -3.048058 1 S dzz 35 -3.028058 1 S dyy
5 1.785197 1 S s 4 -1.456775 1 S s
13 -0.990112 1 S s 29 -0.742641 1 S dyy
26 -0.697698 1 S dxx 31 -0.697696 1 S dzz
Vector 24 Occ=0.000000D+00 E= 1.591747D+00
MO Center= 1.3D-14, 6.9D-15, -3.2D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.962603 1 S pz 19 -1.778923 1 S pz
25 -1.424546 1 S pz 16 0.748337 1 S pz
12 0.411169 1 S pz 9 0.172369 1 S pz
20 0.168427 1 S px 17 -0.152664 1 S px
23 -0.122252 1 S px 14 0.064221 1 S px
Vector 25 Occ=0.000000D+00 E= 1.591749D+00
MO Center= -3.9D-14, 7.0D-15, 1.8D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.962603 1 S px 17 -1.778924 1 S px
23 -1.424545 1 S px 14 0.748336 1 S px
10 0.411169 1 S px 7 0.172369 1 S px
22 -0.168427 1 S pz 19 0.152664 1 S pz
25 0.122252 1 S pz 16 -0.064221 1 S pz
Vector 26 Occ=0.000000D+00 E= 1.624378D+00
MO Center= 1.7D-14, -9.7D-15, 1.4D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.959932 1 S py 18 1.787241 1 S py
24 1.408635 1 S py 15 -0.739982 1 S py
11 -0.413371 1 S py 8 -0.173910 1 S py
Vector 27 Occ=0.000000D+00 E= 2.032250D+00
MO Center= -1.8D-14, -4.4D-18, -1.5D-14, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.917517 1 S dxz 34 -1.185080 1 S dxz
Vector 28 Occ=0.000000D+00 E= 2.032309D+00
MO Center= -1.8D-14, -4.6D-18, -1.2D-14, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.958738 1 S dxx 31 -0.958764 1 S dzz
32 -0.592572 1 S dxx 37 0.592574 1 S dzz
Vector 29 Occ=0.000000D+00 E= 2.060397D+00
MO Center= -1.4D-15, -7.2D-15, -1.7D-14, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.911798 1 S dyz 36 -1.175295 1 S dyz
27 0.163015 1 S dxy 33 -0.100215 1 S dxy
Vector 30 Occ=0.000000D+00 E= 2.060399D+00
MO Center= -1.7D-14, -7.5D-15, 1.4D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.911798 1 S dxy 33 -1.175295 1 S dxy
30 -0.163015 1 S dyz 36 0.100215 1 S dyz
Vector 31 Occ=0.000000D+00 E= 2.070442D+00
MO Center= -3.8D-15, -1.2D-14, -3.9D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.071108 1 S dyy 35 -0.769595 1 S dyy
26 -0.590278 1 S dxx 31 -0.590241 1 S dzz
32 0.249844 1 S dxx 37 0.249821 1 S dzz
6 0.183371 1 S s 5 0.120533 1 S s
4 -0.056500 1 S s
Vector 32 Occ=0.000000D+00 E= 3.678438D+00
MO Center= 1.3D-15, 4.1D-16, 1.0D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.879792 1 S s 6 4.864067 1 S s
4 -2.860346 1 S s 32 -2.855582 1 S dxx
35 -2.846258 1 S dyy 37 -2.855582 1 S dzz
26 -2.674640 1 S dxx 29 -2.684999 1 S dyy
31 -2.674639 1 S dzz 13 -0.555471 1 S s
Vector 33 Occ=0.000000D+00 E= 1.211777D+01
MO Center= 6.7D-16, 8.2D-16, 4.7D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.065261 1 S s 3 -3.178237 1 S s
26 -2.277225 1 S dxx 29 -2.278632 1 S dyy
31 -2.277224 1 S dzz 6 2.218532 1 S s
4 1.929037 1 S s 32 -1.396469 1 S dxx
35 -1.395848 1 S dyy 37 -1.396469 1 S dzz
Vector 34 Occ=0.000000D+00 E= 1.721309D+01
MO Center= -1.0D-16, 3.7D-17, -8.0D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.369336 1 S pz 9 -1.207049 1 S pz
19 -0.934851 1 S pz 22 0.562089 1 S pz
25 -0.344155 1 S pz 16 0.182049 1 S pz
10 0.116300 1 S px 7 -0.102517 1 S px
17 -0.079399 1 S px 20 0.047739 1 S px
Vector 35 Occ=0.000000D+00 E= 1.721309D+01
MO Center= -8.6D-16, -3.7D-17, 1.1D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.369336 1 S px 7 -1.207049 1 S px
17 -0.934851 1 S px 20 0.562089 1 S px
23 -0.344155 1 S px 14 0.182049 1 S px
12 -0.116300 1 S pz 9 0.102517 1 S pz
19 0.079399 1 S pz 22 -0.047739 1 S pz
Vector 36 Occ=0.000000D+00 E= 1.723347D+01
MO Center= 2.6D-17, -2.3D-16, -9.6D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.374511 1 S py 8 -1.211275 1 S py
18 -0.938839 1 S py 21 0.564101 1 S py
24 -0.345164 1 S py 15 0.182588 1 S py
Vector 37 Occ=0.000000D+00 E= 1.943837D+02
MO Center= -1.4D-17, 5.4D-18, 4.5D-18, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.948122 1 S s 3 -1.729745 1 S s
1 -1.553336 1 S s 5 1.161076 1 S s
4 0.887000 1 S s 26 -0.552935 1 S dxx
29 -0.552943 1 S dyy 31 -0.552935 1 S dzz
6 0.520544 1 S s 32 -0.322160 1 S dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-8.889913D+01
MO Center= 3.6D-18, -3.5D-19, -2.2D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654162 1 S s 1 0.410957 1 S s
Vector 2 Occ=1.000000D+00 E=-7.981377D+00
MO Center= 1.5D-15, 1.8D-16, 1.5D-15, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.591817 1 S s 3 0.520902 1 S s
2 -0.320527 1 S s 1 -0.119594 1 S s
5 0.027190 1 S s
Vector 3 Occ=1.000000D+00 E=-5.938930D+00
MO Center= 1.2D-16, 2.6D-16, -1.3D-15, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.705507 1 S pz 9 0.376042 1 S pz
10 0.060193 1 S px 19 0.059050 1 S pz
7 0.032084 1 S px
Vector 4 Occ=1.000000D+00 E=-5.938930D+00
MO Center= -1.2D-15, 9.0D-17, 2.4D-16, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.705507 1 S px 7 0.376042 1 S px
12 -0.060193 1 S pz 17 0.059050 1 S px
9 -0.032084 1 S pz
Vector 5 Occ=1.000000D+00 E=-5.935171D+00
MO Center= 9.3D-17, -1.7D-16, 2.0D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.707722 1 S py 8 0.378401 1 S py
18 0.058090 1 S py
Vector 6 Occ=1.000000D+00 E=-6.354569D-01
MO Center= 2.8D-14, 2.4D-14, 2.0D-14, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.681946 1 S s 4 -0.360260 1 S s
6 0.356911 1 S s 3 -0.230580 1 S s
2 0.105878 1 S s 35 0.064188 1 S dyy
32 0.040547 1 S dxx 37 0.040546 1 S dzz
1 0.037073 1 S s
Vector 7 Occ=1.000000D+00 E=-2.671066D-01
MO Center= 1.2D-14, -2.1D-14, 9.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.578584 1 S py 24 0.367906 1 S py
18 0.289287 1 S py 11 -0.196998 1 S py
8 -0.104424 1 S py 15 -0.046926 1 S py
Vector 8 Occ=0.000000D+00 E=-1.787773D-01
MO Center= -1.2D-14, 1.1D-14, 1.5D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.557049 1 S px 23 0.386507 1 S px
17 0.273738 1 S px 10 -0.189799 1 S px
7 -0.100764 1 S px 22 -0.046967 1 S pz
25 -0.032588 1 S pz
Vector 9 Occ=0.000000D+00 E=-1.787730D-01
MO Center= 1.4D-14, 1.1D-14, -1.1D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.557048 1 S pz 25 0.386508 1 S pz
19 0.273737 1 S pz 12 -0.189798 1 S pz
9 -0.100764 1 S pz 20 0.046967 1 S px
23 0.032588 1 S px
Vector 10 Occ=0.000000D+00 E= 1.737713D-02
MO Center= 6.9D-14, 4.2D-14, 5.7D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.625761 1 S s 6 1.516304 1 S s
35 -0.198854 1 S dyy 32 -0.193969 1 S dxx
37 -0.193969 1 S dzz 4 -0.166491 1 S s
5 0.099551 1 S s 3 -0.070530 1 S s
26 -0.034724 1 S dxx 31 -0.034724 1 S dzz
Vector 11 Occ=0.000000D+00 E= 5.211250D-02
MO Center= 4.7D-16, -4.4D-14, 4.0D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.637405 1 S py 24 -0.839856 1 S py
21 -0.143846 1 S py 18 -0.123574 1 S py
11 0.067442 1 S py 8 0.034476 1 S py
Vector 12 Occ=0.000000D+00 E= 6.039505D-02
MO Center= -5.9D-14, 4.8D-16, 5.0D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.677629 1 S px 23 -0.916867 1 S px
20 -0.138628 1 S px 17 -0.129245 1 S px
16 -0.121917 1 S pz 10 0.071013 1 S px
25 0.066631 1 S pz 7 0.036205 1 S px
Vector 13 Occ=0.000000D+00 E= 6.039543D-02
MO Center= -3.5D-15, 5.9D-16, -5.9D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.677631 1 S pz 25 -0.916872 1 S pz
22 -0.138628 1 S pz 19 -0.129246 1 S pz
14 0.121918 1 S px 12 0.071013 1 S pz
23 -0.066631 1 S px 9 0.036205 1 S pz
Vector 14 Occ=0.000000D+00 E= 3.233257D-01
MO Center= -6.9D-15, 9.7D-14, -4.6D-15, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.660890 1 S py 15 -1.762295 1 S py
21 -1.016007 1 S py 18 -0.142905 1 S py
11 0.125833 1 S py 8 0.072928 1 S py
Vector 15 Occ=0.000000D+00 E= 3.372777D-01
MO Center= 2.6D-13, -4.1D-15, -2.3D-14, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.627269 1 S px 14 -1.717367 1 S px
20 -1.033236 1 S px 25 -0.182696 1 S pz
17 -0.148107 1 S px 10 0.130809 1 S px
16 0.119423 1 S pz 7 0.075613 1 S px
22 0.071850 1 S pz
Vector 16 Occ=0.000000D+00 E= 3.372784D-01
MO Center= 9.5D-15, -3.6D-15, 2.1D-13, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.627268 1 S pz 16 -1.717365 1 S pz
22 -1.033237 1 S pz 23 0.182696 1 S px
19 -0.148107 1 S pz 12 0.130809 1 S pz
14 -0.119423 1 S px 9 0.075613 1 S pz
20 -0.071850 1 S px
Vector 17 Occ=0.000000D+00 E= 3.647120D-01
MO Center= -2.9D-13, -9.5D-14, -2.0D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.555693 1 S s 5 -1.951131 1 S s
13 -1.638233 1 S s 32 -1.485013 1 S dxx
37 -1.485015 1 S dzz 35 -1.409835 1 S dyy
26 -0.260557 1 S dxx 31 -0.260557 1 S dzz
29 -0.247261 1 S dyy 3 0.125474 1 S s
Vector 18 Occ=0.000000D+00 E= 4.067916D-01
MO Center= -4.8D-16, -6.9D-15, -4.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.547819 1 S dyz 30 0.328940 1 S dyz
33 0.154870 1 S dxy 27 0.032913 1 S dxy
Vector 19 Occ=0.000000D+00 E= 4.067917D-01
MO Center= -4.8D-15, -7.0D-15, 4.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.547819 1 S dxy 27 0.328940 1 S dxy
36 -0.154870 1 S dyz 30 -0.032913 1 S dyz
Vector 20 Occ=0.000000D+00 E= 4.081058D-01
MO Center= 3.1D-16, -6.6D-15, 1.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.977552 1 S dyy 6 -0.369106 1 S s
32 -0.366929 1 S dxx 37 -0.366854 1 S dzz
29 0.203875 1 S dyy 5 0.098192 1 S s
13 0.085788 1 S s 26 -0.082694 1 S dxx
31 -0.082678 1 S dzz
Vector 21 Occ=0.000000D+00 E= 4.220739D-01
MO Center= -1.0D-14, -2.5D-18, -8.4D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.554699 1 S dxz 28 0.331971 1 S dxz
Vector 22 Occ=0.000000D+00 E= 4.221865D-01
MO Center= -9.9D-15, -2.3D-18, -8.0D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.777308 1 S dxx 37 -0.777340 1 S dzz
26 0.166023 1 S dxx 31 -0.166030 1 S dzz
Vector 23 Occ=0.000000D+00 E= 1.340885D+00
MO Center= 5.8D-14, 3.4D-14, 4.1D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.138173 1 S s 32 -3.030969 1 S dxx
35 -3.028524 1 S dyy 37 -3.030969 1 S dzz
5 1.851565 1 S s 4 -1.462966 1 S s
13 -0.973059 1 S s 26 -0.720558 1 S dxx
29 -0.720389 1 S dyy 31 -0.720558 1 S dzz
Vector 24 Occ=0.000000D+00 E= 1.639594D+00
MO Center= 1.6D-14, -1.9D-14, 1.1D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.955695 1 S py 18 1.787704 1 S py
24 1.398513 1 S py 15 -0.734275 1 S py
11 -0.413703 1 S py 8 -0.174497 1 S py
Vector 25 Occ=0.000000D+00 E= 1.645804D+00
MO Center= -3.1D-14, 8.7D-15, 1.7D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -1.945823 1 S px 17 1.783960 1 S px
23 1.390811 1 S px 14 -0.729180 1 S px
10 -0.414144 1 S px 7 -0.174890 1 S px
22 0.147146 1 S pz 19 -0.134906 1 S pz
25 -0.105175 1 S pz 16 0.055142 1 S pz
Vector 26 Occ=0.000000D+00 E= 1.645804D+00
MO Center= 1.7D-14, 8.8D-15, -2.4D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.945823 1 S pz 19 1.783961 1 S pz
25 1.390811 1 S pz 16 -0.729180 1 S pz
12 -0.414144 1 S pz 9 -0.174890 1 S pz
20 -0.147146 1 S px 17 0.134906 1 S px
23 0.105175 1 S px 14 -0.055142 1 S px
Vector 27 Occ=0.000000D+00 E= 2.088726D+00
MO Center= -2.0D-14, -5.7D-18, -1.4D-14, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.919868 1 S dxz 34 -1.174313 1 S dxz
Vector 28 Occ=0.000000D+00 E= 2.088784D+00
MO Center= -1.7D-14, -5.1D-18, -1.4D-14, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.959932 1 S dxx 31 -0.959922 1 S dzz
32 -0.587193 1 S dxx 37 0.587186 1 S dzz
Vector 29 Occ=0.000000D+00 E= 2.090366D+00
MO Center= -1.2D-15, -9.8D-15, -1.3D-14, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.912876 1 S dyz 36 -1.168770 1 S dyz
27 0.166489 1 S dxy 33 -0.101725 1 S dxy
Vector 30 Occ=0.000000D+00 E= 2.090367D+00
MO Center= -1.6D-14, -9.5D-15, 1.4D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.912876 1 S dxy 33 -1.168770 1 S dxy
30 -0.166489 1 S dyz 36 0.101725 1 S dyz
Vector 31 Occ=0.000000D+00 E= 2.092990D+00
MO Center= -6.1D-15, -1.3D-14, -5.4D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.100723 1 S dyy 35 -0.688599 1 S dyy
26 -0.562010 1 S dxx 31 -0.562028 1 S dzz
32 0.327909 1 S dxx 37 0.327920 1 S dzz
Vector 32 Occ=0.000000D+00 E= 3.715760D+00
MO Center= 8.0D-16, 5.7D-16, 7.5D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.874844 1 S s 6 4.834921 1 S s
4 -2.859322 1 S s 32 -2.840804 1 S dxx
35 -2.838851 1 S dyy 37 -2.840804 1 S dzz
26 -2.671460 1 S dxx 29 -2.677159 1 S dyy
31 -2.671459 1 S dzz 13 -0.551626 1 S s
Vector 33 Occ=0.000000D+00 E= 1.214722D+01
MO Center= 3.4D-16, 2.6D-16, 4.3D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.068717 1 S s 3 -3.177451 1 S s
26 -2.279945 1 S dxx 29 -2.278825 1 S dyy
31 -2.279945 1 S dzz 6 2.216954 1 S s
4 1.928163 1 S s 32 -1.395868 1 S dxx
35 -1.396060 1 S dyy 37 -1.395868 1 S dzz
Vector 34 Occ=0.000000D+00 E= 1.724237D+01
MO Center= -4.3D-17, -7.2D-17, -5.5D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.364385 1 S pz 9 -1.203007 1 S pz
19 -0.932777 1 S pz 22 0.560166 1 S pz
25 -0.342655 1 S pz 16 0.181232 1 S pz
10 0.162698 1 S px 7 -0.143455 1 S px
17 -0.111231 1 S px 20 0.066798 1 S px
Vector 35 Occ=0.000000D+00 E= 1.724237D+01
MO Center= -7.2D-16, -6.3D-18, 7.7D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.364385 1 S px 7 -1.203007 1 S px
17 -0.932777 1 S px 20 0.560166 1 S px
23 -0.342655 1 S px 14 0.181232 1 S px
12 -0.162698 1 S pz 9 0.143455 1 S pz
19 0.111231 1 S pz 22 -0.066798 1 S pz
Vector 36 Occ=0.000000D+00 E= 1.724258D+01
MO Center= -1.2D-17, -2.9D-16, -1.0D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.374485 1 S py 8 -1.211298 1 S py
18 -0.939325 1 S py 21 0.564133 1 S py
24 -0.345069 1 S py 15 0.182531 1 S py
Vector 37 Occ=0.000000D+00 E= 1.943948D+02
MO Center= -1.5D-18, 5.2D-19, -8.2D-18, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.948140 1 S s 3 -1.729766 1 S s
1 -1.553325 1 S s 5 1.161156 1 S s
4 0.887025 1 S s 26 -0.552987 1 S dxx
29 -0.552973 1 S dyy 31 -0.552987 1 S dzz
6 0.520540 1 S s 32 -0.322164 1 S dxx
Final MO vectors
----------------
global array: alpha evecs[1:37,1:37], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.41090 -0.11965 0.00000 0.00000 0.00000 0.03723
2 0.65417 -0.32073 0.00000 0.00000 0.00000 0.10604
3 0.01666 0.52249 -0.00000 -0.00000 -0.00000 -0.22825
4 -0.00435 0.58963 -0.00000 -0.00000 -0.00000 -0.37549
5 -0.00436 0.02729 0.00000 0.00000 0.00000 0.73110
6 -0.00196 0.01136 -0.00000 0.00000 0.00000 0.32305
7 0.00000 0.00000 0.03199 0.37708 -0.00010 -0.00000
8 0.00000 0.00000 0.00001 0.00009 0.37871 -0.00000
9 0.00000 0.00000 0.37708 -0.03199 0.00000 -0.00000
10 -0.00000 0.00000 0.05975 0.70436 -0.00018 -0.00000
11 0.00000 0.00000 0.00001 0.00018 0.70733 -0.00000
12 -0.00000 0.00000 0.70436 -0.05975 0.00000 -0.00000
13 0.00023 -0.00137 0.00000 -0.00000 -0.00000 0.01155
14 0.00000 -0.00000 -0.00019 -0.00223 0.00000 0.00000
15 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 0.00000
16 -0.00000 0.00000 -0.00223 0.00019 -0.00000 0.00000
17 -0.00000 0.00000 0.00504 0.05947 -0.00001 0.00000
18 -0.00000 0.00000 0.00000 0.00001 0.05826 0.00000
19 -0.00000 0.00000 0.05947 -0.00504 0.00000 0.00000
20 0.00000 -0.00000 -0.00063 -0.00748 0.00000 0.00000
21 -0.00000 -0.00000 -0.00000 -0.00000 -0.00717 0.00000
22 0.00000 -0.00000 -0.00748 0.00063 -0.00000 0.00000
23 -0.00000 0.00000 0.00036 0.00423 -0.00000 0.00000
24 0.00000 0.00000 0.00000 0.00000 0.00404 0.00000
25 -0.00000 -0.00000 0.00423 -0.00036 0.00000 0.00000
26 0.00212 0.00723 -0.00000 -0.00000 -0.00000 0.01955
27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001
28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
29 0.00212 0.00532 -0.00000 -0.00000 -0.00000 0.00238
30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
31 0.00212 0.00723 0.00000 -0.00000 -0.00000 0.01955
32 0.00121 -0.00689 0.00000 -0.00000 -0.00000 0.06403
33 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002
34 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
35 0.00121 -0.00663 0.00000 -0.00000 -0.00000 0.02765
36 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
37 0.00121 -0.00689 -0.00000 -0.00000 -0.00000 0.06403
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00000 -0.00000 -0.00000 -0.01085 0.00000 0.00000
2 -0.00000 -0.00000 -0.00000 -0.03131 0.00000 0.00000
3 0.00000 0.00000 0.00000 0.07039 -0.00000 -0.00000
4 0.00000 0.00000 0.00000 0.16910 -0.00000 -0.00000
5 -0.00000 -0.00000 -0.00000 -0.15823 0.00000 -0.00000
6 -0.00000 -0.00000 -0.00000 -1.37056 0.00000 0.00000
7 -0.00932 -0.10884 0.00003 0.00000 -0.00001 0.03086
8 -0.00000 -0.00003 -0.10620 0.00000 0.03316 0.00001
9 -0.10884 0.00932 -0.00000 0.00000 0.00000 -0.00180
10 -0.01775 -0.20722 0.00005 0.00000 -0.00001 0.06145
11 -0.00000 -0.00005 -0.20111 0.00000 0.06521 0.00001
12 -0.20722 0.01775 -0.00000 0.00000 0.00000 -0.00359
13 -0.00000 -0.00000 -0.00000 1.58547 -0.00000 -0.00000
14 -0.00438 -0.05113 0.00001 0.00000 -0.00028 1.59624
15 -0.00000 -0.00001 -0.05113 0.00000 1.61470 0.00027
16 -0.05113 0.00438 -0.00000 -0.00000 0.00001 -0.09313
17 0.02599 0.30345 -0.00007 -0.00000 0.00002 -0.11799
18 0.00001 0.00008 0.29449 -0.00000 -0.12073 -0.00002
19 0.30345 -0.02599 0.00000 -0.00000 -0.00000 0.00688
20 0.05367 0.62653 -0.00015 -0.00000 0.00003 -0.12580
21 0.00001 0.00016 0.59950 -0.00000 -0.14184 -0.00002
22 0.62653 -0.05367 0.00000 -0.00000 -0.00000 0.00734
23 0.02470 0.28828 -0.00009 -0.00000 0.00014 -0.76856
24 0.00001 0.00007 0.33874 -0.00000 -0.79986 -0.00013
25 0.28828 -0.02470 0.00000 0.00000 -0.00001 0.04484
26 -0.00000 0.00000 -0.00000 0.03051 0.00000 -0.00000
27 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
28 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
29 -0.00000 -0.00000 0.00000 0.03859 -0.00000 0.00000
30 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
31 0.00000 -0.00000 -0.00000 0.03051 0.00000 0.00000
32 -0.00000 0.00000 -0.00000 0.16989 -0.00000 -0.00000
33 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000
34 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
35 -0.00000 -0.00000 0.00000 0.18248 -0.00000 -0.00000
36 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
37 0.00000 -0.00000 -0.00000 0.16989 0.00000 0.00000
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
3 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
5 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002
6 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007
7 0.00180 0.00667 0.06882 -0.00002 0.00000 0.00000
8 0.00000 0.00000 0.00002 0.07114 -0.00000 -0.00000
9 0.03086 0.06882 -0.00667 0.00000 0.00000 -0.00000
10 0.00359 0.01173 0.12096 -0.00003 0.00000 0.00000
11 0.00000 0.00000 0.00003 0.12350 -0.00000 -0.00000
12 0.06145 0.12096 -0.01173 0.00000 0.00000 -0.00000
13 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002
14 0.09313 -0.17279 -1.78180 0.00050 -0.00000 -0.00000
15 0.00000 -0.00004 -0.00050 -1.78064 0.00000 0.00000
16 1.59624 -1.78180 0.17279 -0.00001 -0.00000 0.00000
17 -0.00688 -0.01450 -0.14949 0.00004 -0.00000 -0.00000
18 -0.00000 -0.00000 -0.00004 -0.14362 0.00000 0.00000
19 -0.11799 -0.14949 0.01450 -0.00000 -0.00000 0.00000
20 -0.00734 -0.09263 -0.95521 0.00028 -0.00000 -0.00000
21 -0.00000 -0.00002 -0.00027 -0.99581 0.00000 0.00000
22 -0.12580 -0.95521 0.09263 -0.00000 -0.00000 0.00000
23 -0.04484 0.25820 2.66258 -0.00075 0.00000 0.00000
24 -0.00000 0.00006 0.00075 2.67171 -0.00000 -0.00000
25 -0.76856 2.66258 -0.25820 0.00001 0.00000 -0.00000
26 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.17268
27 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00009
28 -0.00000 -0.00000 -0.00000 0.00000 0.34529 0.00000
29 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
30 -0.00000 -0.00000 0.00000 -0.00000 0.00009 0.00000
31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.17269
32 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.77320
33 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00039
34 -0.00000 -0.00000 -0.00000 0.00000 1.54651 0.00000
35 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
36 -0.00000 -0.00000 0.00000 -0.00000 0.00039 0.00001
37 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.77325
19 20 21 22 23 24
----------- ----------- ----------- ----------- ----------- -----------
1 -0.01980 0.00000 0.00000 -0.00512 0.03270 0.00000
2 -0.05567 0.00000 0.00000 -0.01453 0.09758 0.00000
3 0.11879 -0.00000 -0.00000 0.03185 -0.23598 -0.00000
4 -0.08583 0.00000 0.00000 -0.00089 -1.45678 -0.00000
5 -1.94337 0.00000 0.00003 -0.37381 1.78520 0.00000
6 6.38947 -0.00001 -0.00010 1.11305 7.21967 0.00000
7 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.01479
8 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
9 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.17237
10 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.03529
11 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001
12 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.41117
13 -1.64471 0.00000 0.00003 -0.27809 -0.99011 -0.00000
14 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.06422
15 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001
16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.74834
17 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.15266
18 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003
19 0.00000 -0.00000 0.00000 -0.00000 0.00000 -1.77892
20 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.16843
21 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004
22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 1.96260
23 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.12225
24 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003
25 -0.00000 0.00000 -0.00000 0.00000 0.00000 -1.42455
26 -0.26042 -0.00001 -0.00008 0.04947 -0.69770 -0.00000
27 -0.00003 0.02892 0.33722 0.00014 0.00002 0.00000
28 0.00000 -0.00009 0.00001 -0.00000 0.00000 -0.00000
29 -0.19694 0.00001 0.00009 -0.23411 -0.74264 -0.00000
30 0.00000 0.33722 -0.02892 -0.00000 -0.00000 -0.00000
31 -0.26042 0.00000 0.00000 0.04946 -0.69770 -0.00000
32 -1.47061 -0.00003 -0.00037 0.19726 -3.04806 -0.00000
33 -0.00009 0.13250 1.54505 0.00067 -0.00001 -0.00000
34 0.00000 -0.00039 0.00004 -0.00000 -0.00000 0.00000
35 -1.23620 0.00003 0.00041 -1.12598 -3.02806 -0.00000
36 0.00000 1.54505 -0.13250 -0.00001 0.00000 0.00000
37 -1.47058 0.00001 0.00002 0.19723 -3.04806 -0.00000
25 26 27 28 29 30
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
3 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
4 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
5 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000
6 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000
7 0.17237 0.00004 0.00000 0.00000 0.00000 0.00000
8 0.00004 -0.17391 -0.00000 0.00000 0.00000 0.00000
9 -0.01479 -0.00000 0.00000 -0.00000 0.00000 -0.00000
10 0.41117 0.00011 0.00000 0.00000 0.00000 0.00000
11 0.00010 -0.41337 -0.00000 -0.00000 0.00000 0.00000
12 -0.03529 -0.00000 0.00000 -0.00000 0.00000 -0.00000
13 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
14 0.74834 0.00019 0.00000 0.00000 -0.00000 0.00000
15 0.00019 -0.73998 0.00000 -0.00000 0.00000 0.00000
16 -0.06422 -0.00000 0.00000 -0.00000 0.00000 -0.00000
17 -1.77892 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000
18 -0.00045 1.78724 0.00000 0.00000 -0.00000 -0.00000
19 0.15266 0.00001 -0.00000 0.00000 -0.00000 0.00000
20 1.96260 0.00050 0.00000 0.00000 0.00000 0.00000
21 0.00050 -1.95993 -0.00000 -0.00000 0.00000 0.00000
22 -0.16843 -0.00001 0.00000 -0.00000 0.00000 -0.00000
23 -1.42454 -0.00036 -0.00000 -0.00000 0.00000 -0.00000
24 -0.00036 1.40863 -0.00000 0.00000 -0.00000 -0.00000
25 0.12225 0.00001 -0.00000 0.00000 -0.00000 0.00000
26 -0.00000 0.00000 0.00000 0.95874 -0.00004 -0.00048
27 -0.00000 0.00000 -0.00001 0.00048 0.16302 1.91180
28 -0.00000 -0.00000 1.91752 0.00000 -0.00048 0.00005
29 -0.00000 0.00000 -0.00000 0.00002 0.00003 0.00049
30 0.00000 0.00000 0.00048 0.00001 1.91180 -0.16302
31 -0.00000 0.00000 0.00000 -0.95876 0.00001 -0.00000
32 -0.00000 0.00000 0.00000 -0.59257 0.00003 0.00030
33 0.00000 -0.00000 0.00000 -0.00030 -0.10022 -1.17529
34 0.00000 0.00000 -1.18508 -0.00000 0.00030 -0.00003
35 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00030
36 0.00000 -0.00000 -0.00030 -0.00000 -1.17530 0.10022
37 -0.00000 0.00000 -0.00000 0.59257 -0.00000 0.00000
31 32 33 34 35 36
----------- ----------- ----------- ----------- ----------- -----------
1 0.00082 -0.05404 0.11591 -0.00000 -0.00000 -0.00000
2 0.00261 -0.15421 0.47164 -0.00000 -0.00000 -0.00000
3 -0.00780 0.39938 -3.17824 0.00000 0.00000 0.00000
4 -0.05650 -2.86035 1.92904 -0.00000 -0.00000 0.00000
5 0.12053 7.87979 5.06526 0.00000 -0.00000 -0.00000
6 0.18337 4.86407 2.21853 -0.00000 -0.00000 -0.00000
7 -0.00000 -0.00000 -0.00000 -0.10252 -1.20705 0.00030
8 0.00000 -0.00000 -0.00000 -0.00002 -0.00030 -1.21128
9 -0.00000 0.00000 -0.00000 -1.20705 0.10252 -0.00000
10 -0.00000 -0.00000 0.00000 0.11630 1.36934 -0.00035
11 0.00000 0.00000 0.00000 0.00002 0.00035 1.37451
12 -0.00000 -0.00000 0.00000 1.36934 -0.11630 0.00001
13 -0.02268 -0.55547 -0.25342 0.00000 0.00000 0.00000
14 -0.00000 -0.00000 0.00000 0.01546 0.18205 -0.00005
15 0.00000 -0.00000 0.00000 0.00000 0.00005 0.18259
16 -0.00000 -0.00000 0.00000 0.18205 -0.01546 0.00000
17 0.00000 0.00000 -0.00000 -0.07940 -0.93485 0.00024
18 -0.00000 0.00000 -0.00000 -0.00002 -0.00024 -0.93884
19 0.00000 0.00000 -0.00000 -0.93485 0.07940 -0.00000
20 -0.00000 -0.00000 0.00000 0.04774 0.56209 -0.00014
21 0.00000 -0.00000 0.00000 0.00001 0.00014 0.56410
22 -0.00000 -0.00000 0.00000 0.56209 -0.04774 0.00000
23 0.00000 0.00000 0.00000 -0.02923 -0.34416 0.00009
24 -0.00000 0.00000 -0.00000 -0.00001 -0.00009 -0.34516
25 0.00000 0.00000 -0.00000 -0.34416 0.02923 -0.00000
26 -0.59028 -2.67464 -2.27722 0.00000 0.00000 0.00000
27 -0.00084 0.00001 0.00000 -0.00000 0.00000 -0.00000
28 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000
29 1.07111 -2.68500 -2.27863 0.00000 0.00000 0.00000
30 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
31 -0.59024 -2.67464 -2.27722 0.00000 0.00000 0.00000
32 0.24984 -2.85558 -1.39647 0.00000 0.00000 0.00000
33 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00000
34 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
35 -0.76959 -2.84626 -1.39585 0.00000 0.00000 0.00000
36 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000
37 0.24982 -2.85558 -1.39647 0.00000 0.00000 0.00000
37
-----------
1 -1.55334
2 1.94812
3 -1.72974
4 0.88700
5 1.16108
6 0.52054
7 -0.00000
8 0.00000
9 -0.00000
10 0.00000
11 -0.00000
12 -0.00000
13 -0.06109
14 0.00000
15 -0.00000
16 0.00000
17 0.00000
18 0.00000
19 -0.00000
20 0.00000
21 -0.00000
22 0.00000
23 0.00000
24 0.00000
25 -0.00000
26 -0.55293
27 0.00000
28 0.00000
29 -0.55294
30 -0.00000
31 -0.55293
32 -0.32216
33 -0.00000
34 -0.00000
35 -0.32216
36 0.00000
37 -0.32216
global array: beta evecs[1:37,1:37], handle: -990
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.41096 -0.11959 0.00000 0.00000 0.00000 0.03707
2 0.65416 -0.32053 0.00000 0.00000 0.00000 0.10588
3 0.01651 0.52090 -0.00000 -0.00000 -0.00000 -0.23058
4 -0.00428 0.59182 -0.00000 -0.00000 0.00000 -0.36026
5 -0.00428 0.02719 -0.00000 0.00000 0.00000 0.68195
6 -0.00192 0.01150 -0.00000 -0.00000 -0.00000 0.35691
7 0.00000 0.00000 0.03208 0.37604 -0.00010 -0.00000
8 -0.00000 0.00000 0.00001 0.00010 0.37840 -0.00000
9 -0.00000 0.00000 0.37604 -0.03208 0.00000 -0.00000
10 0.00000 0.00000 0.06019 0.70551 -0.00018 -0.00000
11 0.00000 0.00000 0.00001 0.00018 0.70772 -0.00000
12 0.00000 0.00000 0.70551 -0.06019 0.00000 -0.00000
13 0.00023 -0.00140 0.00000 0.00000 -0.00000 0.01886
14 -0.00000 0.00000 -0.00021 -0.00243 0.00000 0.00000
15 0.00000 0.00000 -0.00000 -0.00000 -0.00221 0.00000
16 0.00000 -0.00000 -0.00243 0.00021 -0.00000 0.00000
17 0.00000 0.00000 0.00504 0.05905 -0.00001 0.00000
18 -0.00000 0.00000 0.00000 0.00001 0.05809 0.00000
19 -0.00000 0.00000 0.05905 -0.00504 0.00000 0.00000
20 -0.00000 0.00000 -0.00069 -0.00809 0.00000 0.00000
21 0.00000 0.00000 -0.00000 -0.00000 -0.00744 0.00000
22 0.00000 -0.00000 -0.00809 0.00069 -0.00000 0.00000
23 0.00000 -0.00000 0.00039 0.00461 -0.00000 0.00000
24 -0.00000 -0.00000 0.00000 0.00000 0.00420 0.00000
25 -0.00000 0.00000 0.00461 -0.00039 0.00000 0.00000
26 0.00209 0.00622 0.00000 0.00000 -0.00000 0.01800
27 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
28 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
29 0.00208 0.00532 -0.00000 -0.00000 -0.00000 0.02399
30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
31 0.00209 0.00622 0.00000 0.00000 -0.00000 0.01800
32 0.00119 -0.00710 -0.00000 0.00000 0.00000 0.04055
33 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001
34 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
35 0.00118 -0.00662 -0.00000 0.00000 0.00000 0.06419
36 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
37 0.00119 -0.00710 -0.00000 0.00000 0.00000 0.04055
7 8 9 10 11 12
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00000 -0.00000 -0.00000 0.01073 0.00000 0.00000
2 -0.00000 -0.00000 -0.00000 0.03106 0.00000 0.00000
3 0.00000 0.00000 0.00000 -0.07053 -0.00000 -0.00000
4 0.00000 0.00000 0.00000 -0.16649 -0.00000 -0.00000
5 -0.00000 -0.00000 -0.00000 0.09955 -0.00000 -0.00000
6 -0.00000 -0.00000 -0.00000 1.51630 0.00000 0.00000
7 0.00003 -0.10076 -0.00850 -0.00000 -0.00001 0.03620
8 -0.10442 -0.00003 -0.00000 -0.00000 0.03448 0.00001
9 -0.00000 0.00850 -0.10076 -0.00000 0.00000 -0.00263
10 0.00005 -0.18980 -0.01600 -0.00000 -0.00002 0.07101
11 -0.19700 -0.00005 -0.00000 -0.00000 0.06744 0.00002
12 -0.00000 0.01600 -0.18980 -0.00000 0.00000 -0.00516
13 -0.00000 -0.00000 -0.00000 -1.62576 -0.00000 -0.00000
14 0.00001 -0.02203 -0.00186 -0.00000 -0.00040 1.67763
15 -0.04693 -0.00001 -0.00000 -0.00000 1.63740 0.00041
16 -0.00000 0.00186 -0.02203 -0.00000 0.00000 -0.12192
17 -0.00007 0.27374 0.02308 0.00000 0.00003 -0.12925
18 0.28929 0.00007 0.00000 0.00000 -0.12357 -0.00003
19 0.00000 -0.02308 0.27374 0.00000 -0.00000 0.00939
20 -0.00014 0.55705 0.04697 0.00000 0.00003 -0.13863
21 0.57858 0.00014 0.00001 0.00000 -0.14385 -0.00003
22 0.00000 -0.04697 0.55705 -0.00000 -0.00000 0.01007
23 -0.00009 0.38651 0.03259 -0.00000 0.00020 -0.91687
24 0.36791 0.00010 0.00001 -0.00000 -0.83986 -0.00022
25 0.00000 -0.03259 0.38651 0.00000 0.00000 0.06663
26 -0.00000 0.00000 -0.00000 -0.03472 -0.00000 -0.00000
27 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
28 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
29 0.00000 -0.00000 -0.00000 -0.03413 -0.00000 0.00000
30 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
31 -0.00000 -0.00000 0.00000 -0.03472 -0.00000 0.00000
32 -0.00000 0.00000 -0.00000 -0.19397 -0.00000 -0.00000
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 0.00000 -0.00000 -0.00000 -0.19885 -0.00000 0.00000
36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
37 -0.00000 -0.00000 0.00000 -0.19397 -0.00000 -0.00000
13 14 15 16 17 18
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 -0.00000 -0.00000 -0.00000 -0.02065 -0.00000
2 0.00000 -0.00000 -0.00000 -0.00000 -0.05820 -0.00000
3 -0.00000 0.00000 0.00000 0.00000 0.12547 0.00000
4 -0.00000 -0.00000 -0.00000 -0.00000 -0.10458 -0.00000
5 -0.00000 -0.00000 -0.00000 -0.00000 -1.95113 -0.00001
6 0.00000 0.00000 0.00000 0.00000 6.55569 0.00005
7 0.00263 -0.00002 0.07561 0.00526 -0.00000 0.00000
8 0.00000 0.07293 0.00002 0.00000 -0.00000 0.00000
9 0.03621 0.00000 -0.00526 0.07561 -0.00000 0.00000
10 0.00516 -0.00003 0.13081 0.00910 -0.00000 0.00000
11 0.00000 0.12583 0.00003 0.00000 -0.00000 0.00000
12 0.07101 0.00000 -0.00910 0.13081 -0.00000 0.00000
13 -0.00000 -0.00000 -0.00000 -0.00000 -1.63823 -0.00001
14 0.12192 0.00042 -1.71737 -0.11942 0.00000 -0.00000
15 0.00003 -1.76230 -0.00041 -0.00002 0.00000 -0.00000
16 1.67763 -0.00001 0.11942 -1.71736 0.00000 -0.00000
17 -0.00939 0.00003 -0.14811 -0.01030 0.00000 -0.00000
18 -0.00000 -0.14291 -0.00004 -0.00000 0.00000 -0.00000
19 -0.12925 -0.00000 0.01030 -0.14811 0.00000 -0.00000
20 -0.01007 0.00024 -1.03324 -0.07185 0.00000 -0.00000
21 -0.00000 -1.01601 -0.00025 -0.00001 0.00000 -0.00000
22 -0.13863 -0.00000 0.07185 -1.03324 0.00000 -0.00000
23 -0.06663 -0.00063 2.62727 0.18270 -0.00000 0.00000
24 -0.00002 2.66089 0.00062 0.00003 -0.00000 0.00000
25 -0.91687 0.00001 -0.18270 2.62727 -0.00000 0.00000
26 -0.00000 -0.00000 -0.00000 -0.00000 -0.26056 0.00000
27 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.03291
28 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00008
29 0.00000 -0.00000 -0.00000 -0.00000 -0.24726 -0.00002
30 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.32894
31 -0.00000 -0.00000 -0.00000 -0.00000 -0.26056 0.00001
32 -0.00000 -0.00000 -0.00000 -0.00000 -1.48501 0.00001
33 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.15487
34 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00038
35 -0.00000 -0.00000 -0.00000 -0.00000 -1.40983 -0.00011
36 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.54782
37 -0.00000 -0.00000 -0.00000 -0.00000 -1.48502 0.00007
19 20 21 22 23 24
----------- ----------- ----------- ----------- ----------- -----------
1 0.00000 0.00035 -0.00000 0.00000 0.03304 -0.00000
2 0.00000 0.00089 -0.00000 0.00000 0.09887 -0.00000
3 -0.00000 -0.00107 -0.00000 0.00000 -0.24148 0.00000
4 0.00000 0.01068 -0.00000 0.00000 -1.46297 0.00000
5 0.00001 0.09819 -0.00000 0.00001 1.85157 -0.00000
6 -0.00004 -0.36911 0.00000 -0.00003 7.13817 -0.00000
7 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004
8 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.17450
9 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00010
11 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.41370
12 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
13 0.00001 0.08579 -0.00000 0.00001 -0.97306 0.00000
14 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00017
15 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.73428
16 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
17 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00042
18 -0.00000 -0.00000 -0.00000 0.00000 0.00000 1.78770
19 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001
20 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00046
21 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -1.95569
22 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001
23 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00033
24 0.00000 0.00000 -0.00000 -0.00000 0.00000 1.39851
25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001
26 -0.00009 -0.08269 -0.00000 0.16602 -0.72056 0.00000
27 0.32894 -0.00016 -0.00000 0.00008 0.00000 0.00000
28 0.00001 0.00000 0.33197 0.00001 0.00000 0.00000
29 0.00009 0.20387 -0.00000 0.00001 -0.72039 0.00000
30 -0.03291 0.00005 0.00008 0.00000 0.00000 0.00000
31 -0.00000 -0.08268 0.00000 -0.16603 -0.72056 0.00000
32 -0.00040 -0.36693 -0.00001 0.77731 -3.03097 0.00000
33 1.54782 -0.00074 -0.00001 0.00038 -0.00000 -0.00000
34 0.00004 0.00001 1.55470 0.00002 -0.00000 0.00000
35 0.00045 0.97755 -0.00001 0.00005 -3.02852 0.00000
36 -0.15487 0.00025 0.00038 0.00002 0.00000 -0.00000
37 -0.00002 -0.36685 0.00002 -0.77734 -3.03097 0.00000
25 26 27 28 29 30
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
3 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
7 -0.17489 -0.01323 0.00000 0.00000 0.00000 0.00000
8 -0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000
9 0.01323 -0.17489 0.00000 -0.00000 0.00000 0.00000
10 -0.41414 -0.03132 0.00000 0.00000 0.00000 0.00000
11 -0.00010 -0.00001 0.00000 0.00000 0.00000 0.00000
12 0.03132 -0.41414 0.00000 -0.00000 0.00000 0.00000
13 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
14 -0.72918 -0.05514 0.00000 0.00000 0.00000 0.00000
15 -0.00017 -0.00001 0.00000 0.00000 0.00000 0.00000
16 0.05514 -0.72918 0.00000 -0.00000 0.00000 0.00000
17 1.78396 0.13491 -0.00000 -0.00000 -0.00000 -0.00000
18 0.00042 0.00003 -0.00000 -0.00000 -0.00000 -0.00000
19 -0.13491 1.78396 -0.00000 0.00000 -0.00000 -0.00000
20 -1.94582 -0.14715 0.00000 0.00000 0.00000 0.00000
21 -0.00046 -0.00003 0.00000 -0.00000 0.00000 0.00000
22 0.14715 -1.94582 0.00000 -0.00000 0.00000 0.00000
23 1.39081 0.10518 -0.00000 -0.00000 -0.00000 -0.00000
24 0.00033 0.00002 -0.00000 -0.00000 -0.00000 -0.00000
25 -0.10518 1.39081 -0.00000 0.00000 -0.00000 -0.00000
26 0.00000 0.00000 -0.00001 0.95993 -0.00000 -0.00051
27 0.00000 0.00000 -0.00001 0.00053 0.16649 1.91288
28 0.00000 0.00000 1.91987 0.00002 -0.00054 0.00005
29 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00050
30 -0.00000 0.00000 0.00054 -0.00004 1.91288 -0.16649
31 0.00000 0.00000 0.00001 -0.95992 -0.00000 0.00002
32 0.00000 0.00000 0.00001 -0.58719 0.00000 0.00031
33 -0.00000 -0.00000 0.00000 -0.00032 -0.10172 -1.16877
34 -0.00000 -0.00000 -1.17431 -0.00001 0.00033 -0.00003
35 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00030
36 0.00000 -0.00000 -0.00033 0.00003 -1.16877 0.10172
37 0.00000 0.00000 -0.00001 0.58719 0.00000 -0.00001
31 32 33 34 35 36
----------- ----------- ----------- ----------- ----------- -----------
1 -0.00035 -0.05406 0.11583 -0.00000 -0.00000 -0.00000
2 -0.00112 -0.15451 0.47133 -0.00000 -0.00000 -0.00000
3 0.00388 0.40223 -3.17745 0.00000 0.00000 0.00000
4 -0.01029 -2.85932 1.92816 -0.00000 -0.00000 -0.00000
5 0.01958 7.87484 5.06872 -0.00000 -0.00000 -0.00000
6 0.02372 4.83492 2.21695 -0.00000 0.00000 -0.00000
7 -0.00000 0.00000 -0.00000 -0.14345 -1.20301 0.00038
8 0.00000 -0.00000 -0.00000 -0.00004 -0.00037 -1.21130
9 -0.00000 -0.00000 -0.00000 -1.20301 0.14345 -0.00001
10 -0.00000 -0.00000 0.00000 0.16270 1.36439 -0.00043
11 0.00000 -0.00000 0.00000 0.00004 0.00042 1.37449
12 -0.00000 -0.00000 0.00000 1.36439 -0.16270 0.00001
13 -0.00280 -0.55163 -0.25317 -0.00000 -0.00000 0.00000
14 -0.00000 -0.00000 0.00000 0.02161 0.18123 -0.00006
15 0.00000 -0.00000 0.00000 0.00001 0.00006 0.18253
16 -0.00000 -0.00000 0.00000 0.18123 -0.02161 0.00000
17 0.00000 0.00000 -0.00000 -0.11123 -0.93278 0.00029
18 -0.00000 0.00000 -0.00000 -0.00003 -0.00029 -0.93933
19 0.00000 0.00000 -0.00000 -0.93278 0.11123 -0.00000
20 -0.00000 -0.00000 0.00000 0.06680 0.56017 -0.00017
21 0.00000 -0.00000 0.00000 0.00002 0.00017 0.56413
22 -0.00000 -0.00000 0.00000 0.56017 -0.06680 0.00000
23 0.00000 0.00000 -0.00000 -0.04086 -0.34265 0.00011
24 -0.00000 0.00000 -0.00000 -0.00001 -0.00011 -0.34507
25 0.00000 0.00000 -0.00000 -0.34265 0.04086 -0.00000
26 -0.56201 -2.67146 -2.27994 0.00000 0.00000 0.00000
27 -0.00086 0.00000 -0.00000 0.00000 0.00000 0.00000
28 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
29 1.10072 -2.67716 -2.27883 0.00000 0.00000 0.00000
30 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000
31 -0.56203 -2.67146 -2.27994 0.00000 0.00000 0.00000
32 0.32791 -2.84080 -1.39587 0.00000 -0.00000 0.00000
33 0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00000
34 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
35 -0.68860 -2.83885 -1.39606 0.00000 -0.00000 0.00000
36 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
37 0.32792 -2.84080 -1.39587 0.00000 -0.00000 0.00000
37
-----------
1 -1.55332
2 1.94814
3 -1.72977
4 0.88703
5 1.16116
6 0.52054
7 0.00000
8 -0.00000
9 0.00000
10 0.00000
11 -0.00000
12 0.00000
13 -0.06109
14 0.00000
15 0.00000
16 0.00000
17 -0.00000
18 -0.00000
19 0.00000
20 -0.00000
21 0.00000
22 0.00000
23 -0.00000
24 -0.00000
25 -0.00000
26 -0.55299
27 -0.00000
28 -0.00000
29 -0.55297
30 0.00000
31 -0.55299
32 -0.32216
33 0.00000
34 0.00000
35 -0.32217
36 -0.00000
37 -0.32216
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 8 7 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.994 0.994 1.000 0.999
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 16 15 14 21 22 17 18
overlap 1.000 0.995 0.995 0.996 0.996 1.000 1.000 1.000 0.991 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 20 23 26 25 24 27 28 29 30
overlap 1.000 0.991 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37
beta 31 32 33 34 35 36 37
overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0035 (Exact = 2.0000)
Task times cpu: 7.5s wall: 7.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-107938.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
max element 0.26189004935010707
Task times cpu: 2.6s wall: 2.7s
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-107938.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 0.87092861119380982
Task times cpu: 1.8s wall: 1.9s
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-107938.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 7 is plotted
max element 0.25719184644914300
Task times cpu: 1.8s wall: 1.9s
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-107938.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 8 is plotted
max element 0.24826293917114989
Task times cpu: 1.8s wall: 1.9s
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: 705 705 2572 1483 470 0 0 573
number of processes/call 2.05e+00 1.90e+00 6.44e+00 0.00e+00 0.00e+00
bytes total: 1.57e+07 6.88e+06 5.15e+06 0.00e+00 0.00e+00 4.58e+03
bytes remote: 9.48e+05 4.44e+05 9.01e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 711888 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 29278008
maximum total K-bytes 81 29279
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: 15.8s wall: 16.2s
# MYMACHINENAME: Eric Bylaska - arrow11.emsl.pnl.gov :MYMACHINENAME