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=52849 datafilename=mo_orbital_nwchemarrows-2025-4-21-18-53-188552.out-348316-2025-4-23-19:37:39
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-12-4-7-10-135501.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 135501 ########################
#
# NWChemJobId: 61a98db438d08e06da9cf4e8
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Dec 2 19:23:26 2021
# - adding tag homolumoresubmitjob:66614:homolumoresubmitjob osmiles:FF:osmiles to input deck.
#
# - pubchem_synonyms = ['7782-41-4', 'F', 'Fluorine', 'difluorine', 'bifluoriden', 'UNII-284SYP0193', '284SYP0193', 'Fluoro [Italian]', 'F2', 'Bifluoriden [Dutch]', 'fluoro', 'Fluorures acide', 'Saeure fluoride', 'Fluoruri acidi', 'Fluorures acide [Frenc
#
# - queue_number = 135501
# - mformula = F2
# - name = /srv/arrows/Projects/Work/homolumo-66614.xyz theory{dft} xc{lda} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = FF
# - csmiles = FF
# - InChI = InChI=1S/F2/c1-2
# - InChIKey = PXGOKWXKJXAPGV-UHFFFAOYSA-N
# - pubchem_cid = 24524
# - pubchem_smiles = FF
# - pubchem_iupac = molecular fluorine
# - pubchem_synonym0 = 7782-41-4
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = lda
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = lda
# - 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
#
#
#
#
#
#
#
# F ________________________ F
#
#
#
#
#
title "swnc: cb theory=dft xc=lda formula=F2 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:66614:homolumoresubmitjob osmiles:FF:osmiles
echo
start dft-lda-135501
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
F -0.693478 0.000000 0.000000
F 0.693478 0.000000 0.000000
end
basis "ao basis" cartesian print
F library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.280000 1.280000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-lda-135501.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-lda-135501.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 135501 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = arrow14
program = /home/bylaska/bin/nwchem
date = Sat Dec 4 07:10:06 2021
compiled = Wed_Sep_01_21:46:15_2021
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2849-g9a2f8ae
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-12-4-7-10-135501.nw
prefix = dft-lda-135501.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-lda-135501.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=lda formula=F2 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 F 9.0000 -0.69347800 0.00000000 0.00000000
2 F 9.0000 0.69347800 0.00000000 0.00000000
Atomic Mass
-----------
F 18.998400
Effective nuclear repulsion energy (a.u.) 30.9046265123
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
F -0.69347800 0.00000000 0.00000000
F 0.69347800 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=lda formula=F2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 9.000 1.280
2 9.000 1.280
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.31048340 0.00000000 0.00000000 1.280
2 1.31048340 0.00000000 0.00000000 1.280
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 104, 0 ) 0
2 ( 104, 0 ) 0
number of -cosmo- surface points = 208
molecular surface = 31.855 angstrom**2
molecular volume = 13.592 angstrom**3
G(cav/disp) = 1.019 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: 58
number of shells: 22
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 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.
--- ---------- --------- --------- ---------
F 0.50 49 7.0 434
Grid pruning is: on
Number of quadrature shells: 98
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: -198.81574666
Non-variational initial energy
------------------------------
Total energy = -198.604896
1-e energy = -340.144860
2-e energy = 110.635338
HOMO = -0.491819
LUMO = -0.178300
Time after variat. SCF: 29.2
Time prior to 1st pass: 29.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256278
Stack Space remaining (MW): 62.26 62258780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -198.2763842250 -2.29D+02 6.52D-03 1.72D+00 42.1
d= 0,ls=0.0,diis 2 -198.2965110482 -2.01D-02 4.86D-03 3.76D-01 51.9
d= 0,ls=0.0,diis 3 -198.3121678211 -1.57D-02 1.99D-03 1.27D-01 61.4
d= 0,ls=0.0,diis 4 -198.3206651246 -8.50D-03 2.38D-04 2.35D-03 71.2
d= 0,ls=0.0,diis 5 -198.3208138712 -1.49D-04 2.24D-05 8.60D-06 82.2
d= 0,ls=0.0,diis 6 -198.3208146185 -7.47D-07 2.31D-06 1.76D-07 92.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255414
Stack Space remaining (MW): 62.26 62258780
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -198.3228271958 -2.01D-03 3.62D-04 1.68D-04 108.9
d= 0,ls=0.0,diis 2 -198.3228476156 -2.04D-05 5.76D-05 4.34D-05 121.2
d= 0,ls=0.0,diis 3 -198.3228493348 -1.72D-06 2.27D-05 2.19D-05 133.3
d= 0,ls=0.0,diis 4 -198.3228507292 -1.39D-06 9.73D-07 2.23D-08 145.8
d= 0,ls=0.0,diis 5 -198.3228507309 -1.74D-09 1.56D-07 9.41D-10 158.3
Total DFT energy = -198.322850730944
One electron energy = -339.246164373766
Coulomb energy = 129.491326155922
Exchange-Corr. energy = -19.429768610959
Nuclear repulsion energy = 30.904626512287
COSMO energy = -0.042870414428
Numeric. integr. density = 18.000000739085
Total iterative time = 129.1s
COSMO solvation results
-----------------------
gas phase energy = -198.320814618461
sol phase energy = -198.322850730944
(electrostatic) solvation energy = 0.002036112483 ( 1.28 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.420732D+01
MO Center= 1.6D-05, 1.3D-17, 6.9D-18, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.384115 1 F s 30 -0.384124 2 F s
2 0.331702 1 F s 31 -0.331710 2 F s
Vector 2 Occ=2.000000D+00 E=-2.420729D+01
MO Center= -1.6D-05, -1.3D-17, -2.7D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.384082 1 F s 30 0.384073 2 F s
2 0.331948 1 F s 31 0.331940 2 F s
Vector 3 Occ=2.000000D+00 E=-1.261853D+00
MO Center= 6.8D-10, 1.7D-15, 1.8D-15, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.403225 1 F s 35 0.403225 2 F s
10 0.239181 1 F s 39 0.239181 2 F s
2 -0.132983 1 F s 31 -0.132983 2 F s
1 -0.086438 1 F s 30 -0.086438 2 F s
7 0.080841 1 F px 36 -0.080841 2 F px
Vector 4 Occ=2.000000D+00 E=-1.003869D+00
MO Center= -4.7D-10, -2.9D-16, -2.2D-16, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.456632 1 F s 35 -0.456632 2 F s
10 0.350376 1 F s 39 -0.350376 2 F s
2 -0.149056 1 F s 31 0.149056 2 F s
1 -0.096113 1 F s 30 0.096113 2 F s
7 -0.033171 1 F px 36 -0.033171 2 F px
Vector 5 Occ=2.000000D+00 E=-5.846820D-01
MO Center= 3.5D-10, -7.3D-16, -9.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.321238 1 F px 36 -0.321238 2 F px
11 0.230952 1 F px 40 -0.230952 2 F px
3 0.221624 1 F px 32 -0.221624 2 F px
10 -0.141586 1 F s 39 -0.141586 2 F s
6 -0.124415 1 F s 35 -0.124415 2 F s
Vector 6 Occ=2.000000D+00 E=-4.866908D-01
MO Center= 1.6D-09, -9.2D-16, -2.8D-16, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.307195 1 F py 37 0.307195 2 F py
12 0.258301 1 F py 41 0.258301 2 F py
4 0.218764 1 F py 33 0.218764 2 F py
9 0.057156 1 F pz 38 0.057156 2 F pz
13 0.048059 1 F pz 42 0.048059 2 F pz
Vector 7 Occ=2.000000D+00 E=-4.866908D-01
MO Center= 1.6D-09, 1.8D-16, -4.2D-16, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.307195 1 F pz 38 0.307195 2 F pz
13 0.258301 1 F pz 42 0.258301 2 F pz
5 0.218764 1 F pz 34 0.218764 2 F pz
8 -0.057156 1 F py 37 -0.057156 2 F py
12 -0.048059 1 F py 41 -0.048059 2 F py
Vector 8 Occ=2.000000D+00 E=-3.519629D-01
MO Center= -1.6D-09, 2.3D-16, -2.1D-17, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.346184 1 F py 37 -0.346184 2 F py
12 0.305669 1 F py 41 -0.305669 2 F py
4 0.247514 1 F py 33 -0.247514 2 F py
16 0.057191 1 F py 45 -0.057191 2 F py
9 -0.035911 1 F pz 38 0.035911 2 F pz
Vector 9 Occ=2.000000D+00 E=-3.519629D-01
MO Center= -1.6D-09, 1.6D-16, 3.6D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.346184 1 F pz 38 -0.346184 2 F pz
13 0.305669 1 F pz 42 -0.305669 2 F pz
5 0.247514 1 F pz 34 -0.247514 2 F pz
17 0.057191 1 F pz 46 -0.057191 2 F pz
8 0.035911 1 F py 37 -0.035911 2 F py
Vector 10 Occ=0.000000D+00 E=-2.143317D-01
MO Center= -6.3D-10, 7.0D-17, 1.3D-16, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.378321 1 F px 36 0.378321 2 F px
11 0.372370 1 F px 40 0.372370 2 F px
3 0.268251 1 F px 32 0.268251 2 F px
10 0.234579 1 F s 39 -0.234579 2 F s
6 0.157283 1 F s 35 -0.157283 2 F s
Vector 11 Occ=0.000000D+00 E= 8.793817D-02
MO Center= -2.5D-09, -1.8D-14, 1.4D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -1.038329 1 F s 43 -1.038329 2 F s
10 0.971393 1 F s 39 0.971393 2 F s
15 0.163820 1 F px 44 -0.163820 2 F px
27 -0.086782 1 F dyy 29 -0.086782 1 F dzz
56 -0.086782 2 F dyy 58 -0.086782 2 F dzz
Vector 12 Occ=0.000000D+00 E= 1.506246D-01
MO Center= 9.6D-10, 1.5D-15, -2.3D-16, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.425695 1 F px 44 1.425695 2 F px
14 1.153441 1 F s 43 -1.153441 2 F s
11 -0.328640 1 F px 40 -0.328640 2 F px
10 0.270899 1 F s 39 -0.270899 2 F s
7 -0.106908 1 F px 36 -0.106908 2 F px
Vector 13 Occ=0.000000D+00 E= 1.686317D-01
MO Center= 4.4D-10, 1.7D-14, 4.4D-16, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.690040 1 F py 45 0.690040 2 F py
12 -0.305378 1 F py 41 -0.305378 2 F py
8 -0.112034 1 F py 37 -0.112034 2 F py
4 -0.100429 1 F py 33 -0.100429 2 F py
Vector 14 Occ=0.000000D+00 E= 1.686317D-01
MO Center= 4.4D-10, 4.1D-16, -1.6D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.690040 1 F pz 46 0.690040 2 F pz
13 -0.305378 1 F pz 42 -0.305378 2 F pz
9 -0.112034 1 F pz 38 -0.112034 2 F pz
5 -0.100429 1 F pz 34 -0.100429 2 F pz
Vector 15 Occ=0.000000D+00 E= 2.427744D-01
MO Center= -5.6D-09, -3.4D-16, 1.1D-15, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.128514 1 F px 44 -1.128514 2 F px
10 -0.478966 1 F s 39 -0.478966 2 F s
11 -0.246586 1 F px 40 0.246586 2 F px
3 -0.059559 1 F px 32 0.059559 2 F px
7 -0.054554 1 F px 36 0.054554 2 F px
Vector 16 Occ=0.000000D+00 E= 2.514554D-01
MO Center= -4.5D-10, -1.8D-15, -8.3D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.453764 1 F pz 46 -1.453764 2 F pz
16 0.312405 1 F py 45 -0.312405 2 F py
13 -0.296980 1 F pz 42 0.296980 2 F pz
9 -0.084291 1 F pz 38 0.084291 2 F pz
5 -0.081897 1 F pz 34 0.081897 2 F pz
Vector 17 Occ=0.000000D+00 E= 2.514554D-01
MO Center= -4.5D-10, 2.1D-15, -4.6D-16, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.453764 1 F py 45 -1.453764 2 F py
17 -0.312405 1 F pz 46 0.312405 2 F pz
12 -0.296980 1 F py 41 0.296980 2 F py
8 -0.084291 1 F py 37 0.084291 2 F py
4 -0.081897 1 F py 33 0.081897 2 F py
Vector 18 Occ=0.000000D+00 E= 3.920528D-01
MO Center= 6.7D-09, -2.3D-15, 1.0D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.500508 1 F s 43 -10.500508 2 F s
15 4.554935 1 F px 44 4.554935 2 F px
10 -1.738818 1 F s 39 1.738818 2 F s
27 0.159874 1 F dyy 29 0.159874 1 F dzz
56 -0.159874 2 F dyy 58 -0.159874 2 F dzz
Vector 19 Occ=0.000000D+00 E= 9.946881D-01
MO Center= 1.2D-09, 4.9D-15, 1.1D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.373033 1 F s 39 3.373033 2 F s
6 -1.323936 1 F s 35 -1.323936 2 F s
14 -1.038867 1 F s 43 -1.038867 2 F s
24 -0.640265 1 F dxx 53 -0.640265 2 F dxx
27 -0.581160 1 F dyy 29 -0.581160 1 F dzz
Vector 20 Occ=0.000000D+00 E= 1.094401D+00
MO Center= 7.2D-10, -5.2D-15, -5.9D-17, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.003879 1 F py 41 1.003880 2 F py
8 -0.541747 1 F py 37 -0.541747 2 F py
16 -0.472143 1 F py 45 -0.472143 2 F py
4 -0.204639 1 F py 33 -0.204639 2 F py
25 0.152838 1 F dxy 54 -0.152838 2 F dxy
Vector 21 Occ=0.000000D+00 E= 1.094401D+00
MO Center= 7.2D-10, -5.1D-16, -1.1D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.003879 1 F pz 42 1.003880 2 F pz
9 -0.541747 1 F pz 38 -0.541747 2 F pz
17 -0.472143 1 F pz 46 -0.472143 2 F pz
5 -0.204639 1 F pz 34 -0.204639 2 F pz
26 0.152838 1 F dxz 55 -0.152838 2 F dxz
Vector 22 Occ=0.000000D+00 E= 1.095749D+00
MO Center= 5.5D-10, 1.1D-14, 3.9D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.877531 1 F s 43 -1.877531 2 F s
10 -1.582739 1 F s 39 1.582739 2 F s
11 1.405034 1 F px 40 1.405034 2 F px
6 0.676261 1 F s 35 -0.676261 2 F s
7 -0.433975 1 F px 36 -0.433975 2 F px
Vector 23 Occ=0.000000D+00 E= 1.234761D+00
MO Center= -6.2D-10, 1.7D-14, -2.1D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.047003 1 F pz 42 -1.047003 2 F pz
12 -0.856213 1 F py 41 0.856213 2 F py
17 -0.745810 1 F pz 46 0.745810 2 F pz
16 0.609905 1 F py 45 -0.609905 2 F py
9 -0.424670 1 F pz 38 0.424670 2 F pz
Vector 24 Occ=0.000000D+00 E= 1.234761D+00
MO Center= -6.2D-10, -3.0D-15, -2.1D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.047003 1 F py 41 -1.047003 2 F py
13 0.856213 1 F pz 42 -0.856213 2 F pz
16 -0.745810 1 F py 45 0.745810 2 F py
17 -0.609905 1 F pz 46 0.609905 2 F pz
8 -0.424670 1 F py 37 0.424670 2 F py
Vector 25 Occ=0.000000D+00 E= 1.254646D+00
MO Center= -3.3D-09, -2.3D-15, 4.8D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.073403 1 F px 40 -1.073403 2 F px
15 -0.766062 1 F px 44 0.766062 2 F px
10 0.598816 1 F s 39 0.598816 2 F s
7 -0.585179 1 F px 36 0.585179 2 F px
24 -0.346816 1 F dxx 53 -0.346816 2 F dxx
Vector 26 Occ=0.000000D+00 E= 1.330010D+00
MO Center= 2.2D-09, -2.7D-14, 2.0D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.767595 1 F s 43 -6.767595 2 F s
10 -5.524100 1 F s 39 5.524100 2 F s
15 2.773078 1 F px 44 2.773078 2 F px
11 -1.880706 1 F px 40 -1.880706 2 F px
6 1.588478 1 F s 35 -1.588478 2 F s
Vector 27 Occ=0.000000D+00 E= 1.576582D+00
MO Center= 3.1D-11, 1.4D-15, 5.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.081719 1 F dxy 54 -1.081719 2 F dxy
12 -0.337566 1 F py 41 -0.337566 2 F py
26 -0.186327 1 F dxz 55 0.186327 2 F dxz
16 0.150207 1 F py 45 0.150207 2 F py
8 0.117938 1 F py 37 0.117938 2 F py
Vector 28 Occ=0.000000D+00 E= 1.576582D+00
MO Center= 3.1D-11, -1.8D-16, -4.7D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.081719 1 F dxz 55 -1.081719 2 F dxz
13 -0.337566 1 F pz 42 -0.337566 2 F pz
25 0.186327 1 F dxy 54 -0.186327 2 F dxy
17 0.150207 1 F pz 46 0.150207 2 F pz
9 0.117938 1 F pz 38 0.117938 2 F pz
Vector 29 Occ=0.000000D+00 E= 1.750681D+00
MO Center= 5.4D-10, -3.9D-16, -4.8D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.193473 1 F dyz 57 1.193473 2 F dyz
Vector 30 Occ=0.000000D+00 E= 1.751012D+00
MO Center= 5.4D-10, 5.3D-16, -6.7D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.596730 1 F dyy 29 -0.596730 1 F dzz
56 0.596730 2 F dyy 58 -0.596730 2 F dzz
Vector 31 Occ=0.000000D+00 E= 1.978812D+00
MO Center= -5.4D-10, 9.2D-16, -1.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.247114 1 F dyz 57 -1.247114 2 F dyz
Vector 32 Occ=0.000000D+00 E= 1.978991D+00
MO Center= -5.4D-10, 5.4D-16, -1.0D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.623553 1 F dyy 29 -0.623553 1 F dzz
56 -0.623553 2 F dyy 58 0.623553 2 F dzz
Vector 33 Occ=0.000000D+00 E= 1.980326D+00
MO Center= 3.2D-11, -2.7D-16, -5.4D-17, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.603930 1 F dxx 53 0.603930 2 F dxx
27 -0.289227 1 F dyy 29 -0.289227 1 F dzz
56 -0.289227 2 F dyy 58 -0.289227 2 F dzz
6 -0.251148 1 F s 35 -0.251148 2 F s
11 0.240619 1 F px 40 -0.240619 2 F px
Vector 34 Occ=0.000000D+00 E= 2.467694D+00
MO Center= -1.3D-10, -5.1D-16, 5.8D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.116359 1 F dxy 54 1.116359 2 F dxy
26 -0.917000 1 F dxz 55 -0.917000 2 F dxz
12 0.329131 1 F py 41 -0.329131 2 F py
13 -0.270355 1 F pz 42 0.270355 2 F pz
8 -0.086741 1 F py 37 0.086741 2 F py
Vector 35 Occ=0.000000D+00 E= 2.467694D+00
MO Center= -1.3D-10, -3.8D-16, 3.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.116359 1 F dxz 55 1.116359 2 F dxz
25 0.917000 1 F dxy 54 0.917000 2 F dxy
13 0.329131 1 F pz 42 -0.329131 2 F pz
12 0.270355 1 F py 41 -0.270355 2 F py
9 -0.086741 1 F pz 38 0.086741 2 F pz
Vector 36 Occ=0.000000D+00 E= 3.219607D+00
MO Center= -4.8D-11, -5.3D-16, 4.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.178765 1 F s 39 -4.178765 2 F s
14 -2.624710 1 F s 43 2.624710 2 F s
11 2.316754 1 F px 40 2.316754 2 F px
15 -1.237697 1 F px 44 -1.237697 2 F px
27 -1.074039 1 F dyy 29 -1.074039 1 F dzz
Vector 37 Occ=0.000000D+00 E= 3.586181D+00
MO Center= 5.2D-10, 3.3D-16, -3.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.348141 1 F s 39 3.348141 2 F s
27 -1.411944 1 F dyy 29 -1.411944 1 F dzz
56 -1.411944 2 F dyy 58 -1.411944 2 F dzz
24 -1.171514 1 F dxx 53 -1.171515 2 F dxx
14 -0.594892 1 F s 43 -0.594892 2 F s
Vector 38 Occ=0.000000D+00 E= 3.918114D+00
MO Center= -4.9D-10, 8.4D-16, 5.5D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.633696 1 F s 39 -4.633696 2 F s
14 -3.259278 1 F s 43 3.259278 2 F s
24 -1.645715 1 F dxx 53 1.645715 2 F dxx
27 -1.438160 1 F dyy 29 -1.438160 1 F dzz
56 1.438160 2 F dyy 58 1.438160 2 F dzz
Vector 39 Occ=0.000000D+00 E= 5.864848D+00
MO Center= 3.3D-10, -4.4D-17, -2.2D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.135976 1 F px 36 -1.135976 2 F px
3 -0.878559 1 F px 32 0.878559 2 F px
11 -0.669518 1 F px 40 0.669518 2 F px
15 0.297653 1 F px 44 -0.297653 2 F px
6 0.138054 1 F s 35 0.138054 2 F s
Vector 40 Occ=0.000000D+00 E= 5.986749D+00
MO Center= 4.3D-09, -3.7D-18, -5.5D-17, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.009757 1 F py 37 1.009757 2 F py
4 -0.837772 1 F py 33 -0.837772 2 F py
12 -0.534387 1 F py 41 -0.534387 2 F py
9 0.348031 1 F pz 38 0.348031 2 F pz
5 -0.288753 1 F pz 34 -0.288753 2 F pz
Vector 41 Occ=0.000000D+00 E= 5.986749D+00
MO Center= 4.3D-09, -2.6D-16, 6.3D-16, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.009757 1 F pz 38 1.009757 2 F pz
5 -0.837772 1 F pz 34 -0.837772 2 F pz
13 -0.534387 1 F pz 42 -0.534387 2 F pz
8 -0.348031 1 F py 37 -0.348031 2 F py
4 0.288753 1 F py 33 0.288753 2 F py
Vector 42 Occ=0.000000D+00 E= 6.054855D+00
MO Center= -4.3D-09, -3.4D-15, 7.0D-16, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.060378 1 F py 37 -1.060378 2 F py
4 -0.869762 1 F py 33 0.869762 2 F py
12 -0.698437 1 F py 41 0.698437 2 F py
16 0.355508 1 F py 45 -0.355508 2 F py
9 -0.222523 1 F pz 38 0.222523 2 F pz
Vector 43 Occ=0.000000D+00 E= 6.054855D+00
MO Center= -4.3D-09, -3.5D-16, -2.7D-16, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.060378 1 F pz 38 -1.060378 2 F pz
5 -0.869762 1 F pz 34 0.869762 2 F pz
13 -0.698437 1 F pz 42 0.698437 2 F pz
17 0.355508 1 F pz 46 -0.355508 2 F pz
8 0.222523 1 F py 37 -0.222523 2 F py
Vector 44 Occ=0.000000D+00 E= 6.470388D+00
MO Center= -3.6D-10, -1.1D-16, 6.4D-17, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.063310 1 F px 36 1.063310 2 F px
3 -0.879441 1 F px 10 -0.878903 1 F s
32 -0.879441 2 F px 39 0.878903 2 F s
14 0.817415 1 F s 43 -0.817415 2 F s
11 -0.608082 1 F px 40 -0.608082 2 F px
Vector 45 Occ=0.000000D+00 E= 8.685968D+00
MO Center= 6.7D-10, -3.6D-16, 3.3D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.166228 1 F dxy 48 -1.166228 2 F dxy
20 -0.708485 1 F dxz 49 0.708485 2 F dxz
25 -0.475170 1 F dxy 54 0.475170 2 F dxy
26 0.288666 1 F dxz 55 -0.288666 2 F dxz
12 0.031506 1 F py 41 0.031506 2 F py
Vector 46 Occ=0.000000D+00 E= 8.685968D+00
MO Center= 6.7D-10, 3.4D-16, 4.8D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.166228 1 F dxz 49 -1.166228 2 F dxz
19 0.708485 1 F dxy 48 -0.708485 2 F dxy
26 -0.475170 1 F dxz 55 0.475170 2 F dxz
25 -0.288666 1 F dxy 54 0.288666 2 F dxy
13 0.031506 1 F pz 42 0.031506 2 F pz
Vector 47 Occ=0.000000D+00 E= 8.732778D+00
MO Center= 2.1D-09, -2.0D-16, -3.7D-16, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.371949 1 F dyz 51 1.371949 2 F dyz
28 -0.607526 1 F dyz 57 -0.607526 2 F dyz
Vector 48 Occ=0.000000D+00 E= 8.732863D+00
MO Center= 2.1D-09, 1.3D-16, 1.1D-17, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.685975 1 F dyy 23 -0.685975 1 F dzz
50 0.685975 2 F dyy 52 -0.685975 2 F dzz
27 -0.303775 1 F dyy 29 0.303775 1 F dzz
56 -0.303775 2 F dyy 58 0.303775 2 F dzz
Vector 49 Occ=0.000000D+00 E= 8.870354D+00
MO Center= -2.1D-09, 2.6D-16, -2.4D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.384017 1 F dyz 51 -1.384017 2 F dyz
28 -0.678504 1 F dyz 57 0.678504 2 F dyz
Vector 50 Occ=0.000000D+00 E= 8.870405D+00
MO Center= -2.1D-09, -1.1D-15, 5.9D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.692008 1 F dyy 23 -0.692008 1 F dzz
50 -0.692008 2 F dyy 52 0.692008 2 F dzz
27 -0.339259 1 F dyy 29 0.339259 1 F dzz
56 0.339259 2 F dyy 58 -0.339259 2 F dzz
Vector 51 Occ=0.000000D+00 E= 9.125143D+00
MO Center= -6.7D-10, 2.9D-16, 1.3D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -1.016959 1 F dxz 49 -1.016959 2 F dxz
19 0.986702 1 F dxy 48 0.986702 2 F dxy
26 0.646590 1 F dxz 55 0.646590 2 F dxz
25 -0.627352 1 F dxy 54 -0.627352 2 F dxy
13 0.106940 1 F pz 42 -0.106940 2 F pz
Vector 52 Occ=0.000000D+00 E= 9.125143D+00
MO Center= -6.7D-10, 1.4D-15, -4.8D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.016959 1 F dxy 48 1.016959 2 F dxy
20 0.986702 1 F dxz 49 0.986702 2 F dxz
25 -0.646590 1 F dxy 54 -0.646590 2 F dxy
26 -0.627352 1 F dxz 55 -0.627352 2 F dxz
12 -0.106940 1 F py 41 0.106940 2 F py
Vector 53 Occ=0.000000D+00 E= 9.275380D+00
MO Center= 1.0D-09, -1.3D-16, -5.7D-17, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.842941 1 F dxx 47 0.842941 2 F dxx
21 -0.370289 1 F dyy 23 -0.370289 1 F dzz
50 -0.370289 2 F dyy 52 -0.370289 2 F dzz
24 -0.314640 1 F dxx 27 0.313849 1 F dyy
29 0.313849 1 F dzz 53 -0.314640 2 F dxx
Vector 54 Occ=0.000000D+00 E= 9.539594D+00
MO Center= -1.0D-09, -1.2D-16, 2.8D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.614968 1 F s 39 -1.614968 2 F s
11 1.017479 1 F px 40 1.017479 2 F px
18 -0.824307 1 F dxx 47 0.824307 2 F dxx
24 0.801802 1 F dxx 53 -0.801802 2 F dxx
14 -0.739653 1 F s 43 0.739653 2 F s
Vector 55 Occ=0.000000D+00 E= 2.202732D+01
MO Center= 4.8D-10, -4.3D-16, -1.6D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.174368 1 F s 35 6.174368 2 F s
10 2.645970 1 F s 39 2.645970 2 F s
21 -2.363755 1 F dyy 23 -2.363755 1 F dzz
50 -2.363755 2 F dyy 52 -2.363755 2 F dzz
18 -2.318290 1 F dxx 47 -2.318290 2 F dxx
Vector 56 Occ=0.000000D+00 E= 2.253535D+01
MO Center= -4.8D-10, 2.9D-16, 4.1D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.999302 1 F s 35 -5.999302 2 F s
10 3.809740 1 F s 39 -3.809740 2 F s
18 -2.389648 1 F dxx 47 2.389648 2 F dxx
21 -2.349984 1 F dyy 23 -2.349984 1 F dzz
50 2.349984 2 F dyy 52 2.349984 2 F dzz
Vector 57 Occ=0.000000D+00 E= 8.267829D+01
MO Center= 3.9D-10, -2.3D-16, -1.8D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.630740 1 F s 35 3.630740 2 F s
2 -2.860322 1 F s 31 -2.860322 2 F s
10 2.078636 1 F s 39 2.078636 2 F s
1 1.927200 1 F s 30 1.927200 2 F s
21 -1.370092 1 F dyy 23 -1.370092 1 F dzz
Vector 58 Occ=0.000000D+00 E= 8.379705D+01
MO Center= -3.9D-10, -8.0D-17, 3.4D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.608503 1 F s 35 -3.608503 2 F s
10 3.135394 1 F s 39 -3.135394 2 F s
2 -2.916922 1 F s 31 2.916922 2 F s
14 -2.000119 1 F s 43 2.000119 2 F s
1 1.939405 1 F s 30 -1.939405 2 F s
Final MO vectors
----------------
global array: alpha evecs[1:58,1:58], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 0.38412 0.38408 -0.08644 -0.09611 0.02618 0.00000
2 0.33170 0.33195 -0.13298 -0.14906 0.04108 0.00000
3 0.00085 0.00053 0.05027 -0.02516 0.22162 -0.00000
4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.21876
5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.04070
6 0.02078 0.02162 0.40323 0.45663 -0.12442 -0.00000
7 -0.00086 -0.00007 0.08084 -0.03317 0.32124 -0.00000
8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.30720
9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.05716
10 0.02457 0.01647 0.23918 0.35038 -0.14159 -0.00000
11 0.00178 0.00008 0.04137 -0.01259 0.23095 -0.00000
12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.25830
13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.04806
14 -0.01691 -0.00283 0.00511 -0.02070 -0.02772 0.00000
15 -0.00544 -0.00035 -0.00778 -0.01572 0.00393 -0.00000
16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02950
17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00549
18 -0.00492 -0.00474 0.01105 0.00817 0.00133 0.00000
19 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00434
20 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00081
21 -0.00526 -0.00509 0.00467 0.00753 -0.00387 0.00000
22 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
23 -0.00526 -0.00509 0.00467 0.00753 -0.00387 0.00000
24 -0.01078 -0.00856 0.03832 0.01426 0.02097 0.00000
25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.03446
26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00641
27 -0.01007 -0.00895 0.00839 0.01253 -0.00848 0.00000
28 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
29 -0.01007 -0.00895 0.00839 0.01253 -0.00848 0.00000
30 -0.38412 0.38407 -0.08644 0.09611 0.02618 0.00000
31 -0.33171 0.33194 -0.13298 0.14906 0.04108 0.00000
32 0.00085 -0.00053 -0.05027 -0.02516 -0.22162 0.00000
33 0.00000 0.00000 0.00000 0.00000 0.00000 0.21876
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2 -0.29246 -0.29576 -0.02612 0.00000 -0.00000 0.00000
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7 0.00000 1.06331 -0.00000 0.00000 0.00000 0.00000
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55 -0.05934 -0.00000 -0.28867 0.47517 0.00000 -0.00000
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57 0.00000 -0.00000 0.00000 0.00000 -0.60753 0.00000
58 0.00000 -0.18633 0.00000 0.00000 0.00000 0.30378
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31 -0.00000 -0.00000 -0.00000 -0.00000 0.02527 -0.02093
32 -0.00000 -0.00000 0.00000 -0.00000 0.11472 -0.13795
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37 -0.00000 0.00000 -0.02629 -0.02710 -0.00000 -0.00000
38 -0.00000 0.00000 0.02710 -0.02629 -0.00000 -0.00000
39 0.00000 -0.00000 0.00000 0.00000 -0.19333 -1.61497
40 -0.00000 0.00000 -0.00000 -0.00000 0.13655 1.01748
41 0.00000 -0.00000 0.10376 0.10694 0.00000 0.00000
42 0.00000 -0.00000 -0.10694 0.10376 0.00000 -0.00000
43 -0.00000 0.00000 0.00000 -0.00000 -0.00011 0.73965
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45 -0.00000 -0.00000 -0.00956 -0.00985 -0.00000 -0.00000
46 -0.00000 -0.00000 0.00985 -0.00956 -0.00000 -0.00000
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48 -0.00000 -0.00000 0.98670 1.01696 0.00000 0.00000
49 -0.00000 -0.00000 -1.01696 0.98670 0.00000 -0.00000
50 -0.00000 -0.69201 0.00000 -0.00000 -0.37029 -0.45059
51 -1.38402 0.00000 -0.00000 0.00000 0.00000 0.00000
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53 -0.00000 -0.00000 0.00000 -0.00000 -0.31464 -0.80180
54 0.00000 0.00000 -0.62735 -0.64659 -0.00000 -0.00000
55 0.00000 0.00000 0.64659 -0.62735 -0.00000 0.00000
56 0.00000 0.33926 -0.00000 0.00000 0.31385 0.53589
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58 -0.00000 -0.33926 -0.00000 -0.00000 0.31385 0.53589
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----------- ----------- ----------- -----------
1 0.03678 0.02523 1.92720 1.93941
2 -1.48002 -1.48325 -2.86032 -2.91692
3 -0.00377 0.03988 -0.00658 0.03429
4 -0.00000 -0.00000 -0.00000 -0.00000
5 -0.00000 0.00000 -0.00000 0.00000
6 6.17437 5.99930 3.63074 3.60850
7 0.03144 -0.11306 0.02096 -0.09112
8 0.00000 0.00000 0.00000 0.00000
9 0.00000 -0.00000 0.00000 -0.00000
10 2.64597 3.80974 2.07864 3.13539
11 -0.00930 0.29501 -0.00557 0.23466
12 -0.00000 -0.00000 -0.00000 -0.00000
13 -0.00000 0.00000 -0.00000 0.00000
14 -0.40700 -2.23275 -0.33981 -2.00012
15 -0.03963 -0.70469 -0.03381 -0.63672
16 0.00000 -0.00000 0.00000 0.00000
17 0.00000 -0.00000 0.00000 -0.00000
18 -2.31829 -2.38965 -1.35384 -1.43041
19 -0.00000 0.00000 -0.00000 0.00000
20 0.00000 -0.00000 0.00000 -0.00000
21 -2.36376 -2.34998 -1.37009 -1.41757
22 -0.00000 0.00000 -0.00000 0.00000
23 -2.36376 -2.34998 -1.37009 -1.41757
24 -1.68244 -1.91986 -1.18436 -1.45625
25 0.00000 -0.00000 -0.00000 -0.00000
26 -0.00000 0.00000 -0.00000 0.00000
27 -1.71494 -1.89535 -1.22795 -1.40657
28 0.00000 -0.00000 0.00000 -0.00000
29 -1.71494 -1.89535 -1.22795 -1.40657
30 0.03678 -0.02523 1.92720 -1.93941
31 -1.48002 1.48325 -2.86032 2.91692
32 0.00377 0.03988 0.00658 0.03429
33 -0.00000 0.00000 -0.00000 0.00000
34 -0.00000 -0.00000 -0.00000 -0.00000
35 6.17437 -5.99930 3.63074 -3.60850
36 -0.03144 -0.11306 -0.02096 -0.09112
37 -0.00000 0.00000 -0.00000 0.00000
38 -0.00000 0.00000 -0.00000 0.00000
39 2.64597 -3.80974 2.07864 -3.13539
40 0.00930 0.29501 0.00557 0.23466
41 0.00000 0.00000 0.00000 0.00000
42 0.00000 -0.00000 0.00000 -0.00000
43 -0.40700 2.23275 -0.33981 2.00012
44 0.03963 -0.70469 0.03381 -0.63672
45 -0.00000 -0.00000 -0.00000 -0.00000
46 -0.00000 0.00000 -0.00000 0.00000
47 -2.31829 2.38965 -1.35384 1.43041
48 0.00000 0.00000 0.00000 0.00000
49 0.00000 -0.00000 0.00000 -0.00000
50 -2.36376 2.34998 -1.37009 1.41757
51 0.00000 -0.00000 -0.00000 0.00000
52 -2.36376 2.34998 -1.37009 1.41757
53 -1.68244 1.91986 -1.18436 1.45625
54 -0.00000 -0.00000 -0.00000 -0.00000
55 -0.00000 0.00000 -0.00000 0.00000
56 -1.71494 1.89535 -1.22795 1.40657
57 -0.00000 0.00000 0.00000 -0.00000
58 -1.71494 1.89535 -1.22795 1.40657
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 65.254440521313 0.000000000000
0.000000000000 0.000000000000 65.254440521313
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 -0.000000 -0.000000 -0.000000 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 -6.682875 -18.797738 -18.797738 30.912601
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 -7.347629 -3.673814 -3.673814 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -7.347629 -3.673814 -3.673814 0.000000
Task times cpu: 152.2s wall: 167.7s
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-lda-135501.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 0.51797946828180941
Task times cpu: 7.7s wall: 8.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-lda-135501.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 0.58802656931748176
Task times cpu: 7.5s wall: 9.5s
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: 208 208 920 726 167 0 0 1230
number of processes/call 5.04e+15 -2.51e+14 5.65e+13 0.00e+00 0.00e+00
bytes total: 8.30e+06 1.86e+06 3.44e+06 0.00e+00 0.00e+00 9.84e+03
bytes remote: 5.75e+06 8.78e+05 2.67e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 242208 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 29290104
maximum total K-bytes 81 29291
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, 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,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, 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. J. 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, 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: 168.5s wall: 186.7s
# MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME