Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /people/bylaska/Work/SNWC/tifany-168575-perm/tifany-168575.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-168575-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-168575-perm
######################### START NWCHEM INPUT DECK - NWJOB 838238 ########################
#
# queue_nwchem_JobId: 62fbe09d5b81740b3caca11e
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-168575.nw
#nwchem_output tifany-168575.out00
#nwchem_done tifany-168575.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-168575-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 168575 ########################
#
# NWChemJobId: 62fb92d47499dd300f888344
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Aug 16 05:51:22 2022
# - adding tag homolumoresubmitjob:63362:homolumoresubmitjob osmiles:F[Al]:osmiles to input deck.
#
# - pubchem_synonyms = ['aluminiofluoride', 'Aluminium monofluoride', 'Q134148']
#
# - queue_number = 168575
# - mformula = Al1F1
# - name = /srv/arrows/Projects/Work/homolumo-63362.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{2} property{mo_coefficients}
# - smiles = F[Al]
# - csmiles = F[Al]
# - InChI = InChI=1S/Al.FH/h;1H/q+1;/p-1
# - InChIKey = APURLPHDHPNUFL-UHFFFAOYSA-M
# - pubchem_cid = 5464153
# - pubchem_smiles = F[Al]
# - pubchem_iupac = fluoroaluminum
# - pubchem_synonym0 = aluminiofluoride
# - 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 = 1
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - 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
#
#
#
#
#
#
#
# Al. ________________________ F
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=Al1F1 charge=1 mult=2"
#
#vtag= homolumoresubmitjob:63362:homolumoresubmitjob osmiles:F[Al]:osmiles
echo
start dft-b3lyp-168575
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Al -0.643327 0.000000 0.000000
F 0.970780 0.000000 0.000000
end
basis "ao basis" cartesian print
Al library 6-311++G(2d,2p)
F library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 2
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.404000 1.280000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-168575.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
11
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-168575.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
12
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-168575.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
10
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-168575.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
11
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 168575 ########################
# queue_name: nwchem :queue_name
# label:tifany-168575.nw curdir=raspberry:/Projects/ForTifany/tifany-168575 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-168575:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 838238 ########################
================================================================================
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 = node446.local
program = /scratch/nwchem
date = Thu Aug 18 21:21:15 2022
compiled = Thu_Jul_14_23:58:04_2022
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-4026-g569e87ce0e
ga revision = 5.8.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-168575-perm/tifany-168575.nw
prefix = dft-b3lyp-168575.
data base = /people/bylaska/Work/SNWC/tifany-168575-perm/dft-b3lyp-168575.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 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 = /people/bylaska/Work/SNWC/tifany-168575-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-168575-perm
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=Al1F1 charge=1 mult=2
----------------------------------------------------------
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 Al 13.0000 -0.66031650 0.00000000 0.00000000
2 F 9.0000 0.95379050 0.00000000 0.00000000
Atomic Mass
-----------
Al 26.981540
F 18.998400
Effective nuclear repulsion energy (a.u.) 38.3578896151
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Al -0.66031650 0.00000000 0.00000000
F 0.95379050 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 F | 1 Al | 3.05022 | 1.61411
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (spherical)
-----
Al (Aluminium)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48664890E+04 0.000839
1 S 8.21176650E+03 0.006527
1 S 1.86617610E+03 0.033666
1 S 5.31129340E+02 0.132902
1 S 1.75117970E+02 0.401266
1 S 6.40055000E+01 0.531338
2 S 6.40055000E+01 0.202305
2 S 2.52925070E+01 0.624790
2 S 1.05349100E+01 0.227439
3 S 3.20671100E+00 1.000000
4 S 1.15255500E+00 1.000000
5 S 1.76678000E-01 1.000000
6 S 6.52370000E-02 1.000000
7 P 2.59283620E+02 0.009448
7 P 6.10768700E+01 0.070974
7 P 1.93032370E+01 0.295636
7 P 7.01088200E+00 0.728219
8 P 2.67386500E+00 0.644467
8 P 1.03659600E+00 0.417413
9 P 3.16819000E-01 1.000000
10 P 1.14257000E-01 1.000000
11 S 3.18000000E-02 1.000000
12 P 3.18000000E-02 1.000000
13 P 4.13970000E-02 1.000000
14 D 6.50000000E-01 1.000000
15 D 1.62500000E-01 1.000000
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" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 35 7s6p2d
F 6-311++G(2d,2p) 11 27 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=Al1F1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 35 7s6p2d
F 6-311++G(2d,2p) 11 27 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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.24781725 0.00000000 0.00000000 1.404
2 1.80240270 0.00000000 0.00000000 1.280
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 104, 0 ) 0
number of -cosmo- surface points = 216
molecular surface = 36.244 angstrom**2
molecular volume = 16.298 angstrom**3
G(cav/disp) = 1.041 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 13.000 1.404
2 9.000 1.280
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 21
Alpha electrons : 11
Beta electrons : 10
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 62
number of shells: 26
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 9.0 590
F 0.50 49 9.0 434
Grid pruning is: on
Number of quadrature shells: 137
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -341.28237407
Renormalizing density from 22.00 to 21
Non-variational initial energy
------------------------------
Total energy = -331.495801
1-e energy = -526.719178
2-e energy = 156.865487
HOMO = -0.662031
LUMO = -0.289724
Time after variat. SCF: 2.4
Time prior to 1st pass: 2.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255090
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -341.7375449879 -3.80D+02 1.97D-02 1.22D+00 3.1
2.01D-02 1.22D+00
d= 0,ls=0.0,diis 2 -338.2249088323 3.51D+00 1.61D-02 8.95D+00 3.6
1.88D-02 7.95D+00
d= 0,ls=0.0,diis 3 -341.9935197732 -3.77D+00 3.41D-03 1.71D-01 4.3
3.18D-03 1.65D-01
d= 0,ls=0.0,diis 4 -342.0369773981 -4.35D-02 1.06D-03 1.27D-02 4.8
3.97D-04 1.20D-02
d= 0,ls=0.0,diis 5 -342.0393911918 -2.41D-03 2.34D-04 7.45D-04 5.4
2.00D-04 6.57D-04
Resetting Diis
d= 0,ls=0.0,diis 6 -342.0396831887 -2.92D-04 4.38D-05 1.22D-05 6.0
3.11D-05 8.12D-06
d= 0,ls=0.0,diis 7 -342.0396889857 -5.80D-06 4.96D-06 7.54D-08 6.6
4.53D-06 1.51D-07
d= 0,ls=0.0,diis 8 -342.0396890298 -4.41D-08 2.35D-06 1.70D-07 7.2
2.56D-06 9.93D-08
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254194
Stack Space remaining (MW): 62.26 62258572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -342.3130637047 -2.73D-01 8.13D-03 2.39D-02 8.1
4.32D-03 2.15D-02
d= 0,ls=0.0,diis 2 -342.3401763569 -2.71D-02 1.09D-03 1.45D-02 8.8
7.70D-04 1.30D-02
d= 0,ls=0.0,diis 3 -342.3430219327 -2.85D-03 5.40D-04 4.08D-03 9.5
3.69D-04 4.50D-03
d= 0,ls=0.0,diis 4 -342.3442408348 -1.22D-03 1.35D-04 9.75D-05 10.3
6.18D-05 7.27D-05
d= 0,ls=0.0,diis 5 -342.3442646519 -2.38D-05 4.66D-05 2.17D-06 11.0
1.99D-05 4.18D-06
d= 0,ls=0.0,diis 6 -342.3442666832 -2.03D-06 1.25D-05 1.84D-07 11.7
3.49D-06 9.85D-08
d= 0,ls=0.0,diis 7 -342.3442668772 -1.94D-07 6.05D-06 2.95D-08 12.5
1.09D-06 7.10D-09
Total DFT energy = -342.344266877210
One electron energy = -539.293891091710
Coulomb energy = 194.523690349715
Exchange-Corr. energy = -28.920735711982
Nuclear repulsion energy = 38.357889615103
COSMO energy = -7.011220038336
Numeric. integr. density = 21.000001213233
Total iterative time = 10.1s
COSMO solvation results
-----------------------
gas phase energy = -342.039689029827
sol phase energy = -342.344266877210
(electrostatic) solvation energy = 0.304577847382 ( 191.13 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-5.607360D+01
MO Center= -6.6D-01, 5.7D-18, 9.1D-19, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644804 1 Al s 1 0.419076 1 Al s
Vector 2 Occ=1.000000D+00 E=-2.466656D+01
MO Center= 9.5D-01, 2.7D-17, -1.8D-17, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.547668 2 F s 37 0.471898 2 F s
Vector 3 Occ=1.000000D+00 E=-4.165615D+00
MO Center= -6.6D-01, 8.5D-16, -4.7D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.557204 1 Al s 3 0.553630 1 Al s
2 -0.294864 1 Al s 1 -0.114929 1 Al s
5 0.058234 1 Al s 49 -0.035604 2 F s
16 0.025043 1 Al px
Vector 4 Occ=1.000000D+00 E=-2.718690D+00
MO Center= -6.6D-01, -8.7D-15, 9.2D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.672781 1 Al px 7 0.434642 1 Al px
13 0.049659 1 Al px
Vector 5 Occ=1.000000D+00 E=-2.718438D+00
MO Center= -6.6D-01, -4.9D-18, -7.5D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.674084 1 Al pz 9 0.434714 1 Al pz
15 0.047994 1 Al pz
Vector 6 Occ=1.000000D+00 E=-2.718438D+00
MO Center= -6.6D-01, 8.0D-15, -3.4D-18, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.674084 1 Al py 8 0.434714 1 Al py
14 0.047994 1 Al py
Vector 7 Occ=1.000000D+00 E=-1.181692D+00
MO Center= 8.8D-01, -3.8D-16, 2.9D-17, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.601740 2 F s 45 0.512613 2 F s
37 -0.204567 2 F s 36 -0.126549 2 F s
23 0.055734 1 Al px 5 0.049878 1 Al s
10 -0.045728 1 Al px 46 -0.041645 2 F px
20 -0.038251 1 Al px 42 -0.038434 2 F px
Vector 8 Occ=1.000000D+00 E=-4.976585D-01
MO Center= 9.2D-01, -7.4D-16, -9.7D-18, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.423204 2 F px 46 0.380857 2 F px
38 0.294878 2 F px 5 -0.205561 1 Al s
4 0.103673 1 Al s 41 0.090806 2 F s
3 0.083885 1 Al s 13 -0.079849 1 Al px
23 -0.066722 1 Al px 10 0.064330 1 Al px
Vector 9 Occ=1.000000D+00 E=-4.444246D-01
MO Center= 9.2D-01, 1.4D-15, 4.0D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.436037 2 F py 47 0.411922 2 F py
39 0.306848 2 F py 51 0.074369 2 F py
14 0.053081 1 Al py 24 0.034732 1 Al py
11 -0.031641 1 Al py 26 0.027613 1 Al d -2
Vector 10 Occ=1.000000D+00 E=-4.444246D-01
MO Center= 9.2D-01, -3.6D-17, -3.9D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.436037 2 F pz 48 0.411922 2 F pz
40 0.306848 2 F pz 52 0.074369 2 F pz
15 0.053081 1 Al pz 25 0.034732 1 Al pz
12 -0.031641 1 Al pz 29 -0.027613 1 Al d 1
Vector 11 Occ=1.000000D+00 E=-2.097302D-01
MO Center= -1.1D+00, -6.2D-15, -1.9D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.624786 1 Al s 6 0.475216 1 Al s
4 -0.260982 1 Al s 3 -0.170631 1 Al s
13 -0.148779 1 Al px 45 -0.117297 2 F s
19 0.116473 1 Al s 46 0.109286 2 F px
23 -0.108367 1 Al px 42 0.104107 2 F px
Vector 12 Occ=0.000000D+00 E=-1.092524D-02
MO Center= -7.8D-01, 1.7D-15, -1.1D-16, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.068884 1 Al py 24 -0.379779 1 Al py
17 0.363642 1 Al py 14 0.175396 1 Al py
11 -0.095076 1 Al py 43 -0.093179 2 F py
47 -0.088352 2 F py 8 -0.063457 1 Al py
39 -0.063149 2 F py 51 -0.052283 2 F py
Vector 13 Occ=0.000000D+00 E=-1.092524D-02
MO Center= -7.8D-01, -1.2D-15, -1.0D-14, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.068884 1 Al pz 25 -0.379779 1 Al pz
18 0.363642 1 Al pz 15 0.175396 1 Al pz
12 -0.095076 1 Al pz 44 -0.093179 2 F pz
48 -0.088352 2 F pz 9 -0.063457 1 Al pz
40 -0.063149 2 F pz 52 -0.052283 2 F pz
Vector 14 Occ=0.000000D+00 E= 2.216588D-03
MO Center= 6.9D-01, 6.7D-15, 1.0D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.883859 1 Al px 23 -1.155867 1 Al px
19 1.018651 1 Al s 6 -0.973859 1 Al s
49 0.332137 2 F s 45 -0.222778 2 F s
50 -0.149218 2 F px 41 -0.119053 2 F s
35 -0.091837 1 Al d 2 13 0.071704 1 Al px
Vector 15 Occ=0.000000D+00 E= 3.614830D-02
MO Center= -2.3D+00, -2.7D-14, -1.5D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.721003 1 Al s 19 -2.408059 1 Al s
20 1.721413 1 Al px 23 -1.465837 1 Al px
49 -0.732517 2 F s 16 0.590607 1 Al px
50 0.441006 2 F px 5 0.157399 1 Al s
4 -0.108046 1 Al s 35 0.108474 1 Al d 2
Vector 16 Occ=0.000000D+00 E= 6.304424D-02
MO Center= -6.4D-01, 3.0D-14, 4.8D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.517389 1 Al py 24 -4.389050 1 Al py
14 -0.266660 1 Al py 51 0.191922 2 F py
11 0.101378 1 Al py 8 0.063545 1 Al py
43 0.044307 2 F py 39 0.026364 2 F py
Vector 17 Occ=0.000000D+00 E= 6.304424D-02
MO Center= -6.4D-01, -1.1D-15, -3.2D-14, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.517389 1 Al pz 25 -4.389050 1 Al pz
15 -0.266660 1 Al pz 52 0.191922 2 F pz
12 0.101378 1 Al pz 9 0.063545 1 Al pz
44 0.044307 2 F pz 40 0.026364 2 F pz
Vector 18 Occ=0.000000D+00 E= 9.415463D-02
MO Center= -3.0D-01, 1.8D-15, 6.1D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.418132 1 Al px 20 -4.808032 1 Al px
6 2.017058 1 Al s 49 -1.325082 2 F s
19 -0.857484 1 Al s 16 0.307850 1 Al px
50 0.295563 2 F px 13 0.157566 1 Al px
46 0.123627 2 F px 41 -0.114599 2 F s
Vector 19 Occ=0.000000D+00 E= 1.991527D-01
MO Center= 1.7D+00, -1.9D-15, -5.0D-14, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.181351 1 Al s 50 1.907629 2 F px
20 -1.436447 1 Al px 19 -1.350477 1 Al s
23 0.873434 1 Al px 16 0.715885 1 Al px
45 -0.542078 2 F s 46 -0.368194 2 F px
5 0.346391 1 Al s 49 -0.196839 2 F s
Vector 20 Occ=0.000000D+00 E= 2.117321D-01
MO Center= 8.9D-01, -4.9D-17, 5.6D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -2.433030 1 Al pz 22 2.213238 1 Al pz
52 -1.389512 2 F pz 18 1.082859 1 Al pz
48 0.421831 2 F pz 44 0.121644 2 F pz
40 0.114360 2 F pz 12 -0.038466 1 Al pz
29 0.031749 1 Al d 1 9 -0.031038 1 Al pz
Vector 21 Occ=0.000000D+00 E= 2.117321D-01
MO Center= 8.9D-01, 1.7D-15, 4.0D-16, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -2.433030 1 Al py 21 2.213238 1 Al py
51 -1.389512 2 F py 17 1.082859 1 Al py
47 0.421831 2 F py 43 0.121644 2 F py
39 0.114360 2 F py 11 -0.038466 1 Al py
26 -0.031749 1 Al d -2 8 -0.031038 1 Al py
Vector 22 Occ=0.000000D+00 E= 2.466361D-01
MO Center= -7.5D-01, -3.7D-16, 7.2D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.434495 1 Al py 21 -4.797417 1 Al py
17 -1.482394 1 Al py 51 -0.779365 2 F py
47 0.295658 2 F py 14 -0.148399 1 Al py
11 0.114803 1 Al py 43 0.083616 2 F py
8 0.082951 1 Al py 39 0.078820 2 F py
Vector 23 Occ=0.000000D+00 E= 2.466361D-01
MO Center= -7.5D-01, -1.9D-16, -1.2D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 6.434495 1 Al pz 22 -4.797417 1 Al pz
18 -1.482394 1 Al pz 52 -0.779365 2 F pz
48 0.295658 2 F pz 15 -0.148399 1 Al pz
12 0.114803 1 Al pz 44 0.083616 2 F pz
9 0.082951 1 Al pz 40 0.078820 2 F pz
Vector 24 Occ=0.000000D+00 E= 2.585882D-01
MO Center= -1.3D+00, -3.0D-14, -1.1D-13, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -5.152926 1 Al px 6 5.074448 1 Al s
20 3.752249 1 Al px 16 3.262895 1 Al px
49 -2.549612 2 F s 19 -2.014636 1 Al s
50 1.613259 2 F px 5 -0.696225 1 Al s
35 0.126843 1 Al d 2 46 0.118428 2 F px
Vector 25 Occ=0.000000D+00 E= 2.940582D-01
MO Center= -6.6D-01, 2.7D-15, -2.7D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.947042 1 Al d -1 27 0.102398 1 Al d -1
Vector 26 Occ=0.000000D+00 E= 2.962889D-01
MO Center= -6.6D-01, 2.4D-15, -9.9D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.820022 1 Al d 0 35 0.473440 1 Al d 2
28 0.088925 1 Al d 0 30 0.051341 1 Al d 2
Vector 27 Occ=0.000000D+00 E= 3.216475D-01
MO Center= -5.8D-01, 5.6D-14, 3.2D-13, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.370325 1 Al s 49 -4.784950 2 F s
23 4.174608 1 Al px 20 -2.899130 1 Al px
19 -2.315242 1 Al s 5 -1.807549 1 Al s
50 1.606908 2 F px 16 1.257298 1 Al px
35 0.748444 1 Al d 2 33 -0.432114 1 Al d 0
Vector 28 Occ=0.000000D+00 E= 3.777190D-01
MO Center= 3.4D-01, -4.3D-15, 9.4D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.249999 2 F s 6 -3.872288 1 Al s
50 -3.045342 2 F px 23 -2.550370 1 Al px
16 -2.125580 1 Al px 20 1.895218 1 Al px
5 -1.780591 1 Al s 45 -1.341774 2 F s
19 0.434913 1 Al s 4 0.178976 1 Al s
Vector 29 Occ=0.000000D+00 E= 3.790496D-01
MO Center= -4.1D-01, 7.8D-15, 1.2D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.247331 1 Al d -2 51 -0.983101 2 F py
24 0.943228 1 Al py 21 -0.555990 1 Al py
17 0.300283 1 Al py 26 0.118354 1 Al d -2
47 -0.109505 2 F py 43 -0.056568 2 F py
39 -0.041515 2 F py 58 -0.027185 2 F d -2
Vector 30 Occ=0.000000D+00 E= 3.790496D-01
MO Center= -4.1D-01, -6.9D-16, 8.6D-15, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.247331 1 Al d 1 52 0.983101 2 F pz
25 -0.943228 1 Al pz 22 0.555990 1 Al pz
18 -0.300283 1 Al pz 29 0.118354 1 Al d 1
48 0.109505 2 F pz 44 0.056568 2 F pz
40 0.041515 2 F pz 61 -0.027185 2 F d 1
Vector 31 Occ=0.000000D+00 E= 6.531788D-01
MO Center= -4.6D-01, -2.0D-14, -3.4D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.416322 2 F s 6 -8.041487 1 Al s
16 -6.204738 1 Al px 50 -3.496218 2 F px
35 -2.280178 1 Al d 2 5 -2.143856 1 Al s
19 1.490572 1 Al s 33 1.316461 1 Al d 0
46 -0.929823 2 F px 45 0.659194 2 F s
Vector 32 Occ=0.000000D+00 E= 7.954384D-01
MO Center= -6.4D-01, 1.9D-14, -1.0D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.627129 1 Al py 21 -3.228579 1 Al py
17 -3.000061 1 Al py 14 1.968793 1 Al py
11 -0.309154 1 Al py 8 -0.166160 1 Al py
47 0.091746 2 F py 31 -0.077399 1 Al d -2
51 0.045418 2 F py 58 -0.032791 2 F d -2
Vector 33 Occ=0.000000D+00 E= 7.954384D-01
MO Center= -6.4D-01, 2.8D-16, 1.2D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.627129 1 Al pz 22 -3.228579 1 Al pz
18 -3.000061 1 Al pz 15 1.968793 1 Al pz
12 -0.309154 1 Al pz 9 -0.166160 1 Al pz
48 0.091746 2 F pz 34 0.077399 1 Al d 1
52 0.045418 2 F pz 61 0.032791 2 F d 1
Vector 34 Occ=0.000000D+00 E= 8.105653D-01
MO Center= -9.5D-01, -4.4D-16, -4.2D-14, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.154733 1 Al px 23 -4.042859 1 Al px
20 2.686842 1 Al px 6 2.223238 1 Al s
13 -2.080088 1 Al px 49 -2.005445 2 F s
50 1.226448 2 F px 19 -0.607495 1 Al s
10 0.322705 1 Al px 5 0.316643 1 Al s
Vector 35 Occ=0.000000D+00 E= 1.198918D+00
MO Center= 8.5D-02, 8.3D-16, -1.4D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.307824 2 F py 26 0.692678 1 Al d -2
31 -0.689622 1 Al d -2 43 -0.611560 2 F py
51 -0.360403 2 F py 39 -0.207433 2 F py
17 -0.195217 1 Al py 24 0.176790 1 Al py
58 -0.091932 2 F d -2 21 -0.069408 1 Al py
Vector 36 Occ=0.000000D+00 E= 1.198918D+00
MO Center= 8.5D-02, 4.5D-16, 3.8D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.307824 2 F pz 29 -0.692678 1 Al d 1
34 0.689622 1 Al d 1 44 -0.611560 2 F pz
52 -0.360403 2 F pz 40 -0.207433 2 F pz
18 -0.195217 1 Al pz 25 0.176790 1 Al pz
61 0.091932 2 F d 1 22 -0.069408 1 Al pz
Vector 37 Occ=0.000000D+00 E= 1.273694D+00
MO Center= -6.6D-01, -4.7D-17, 1.9D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.120166 1 Al d -1 32 -0.603258 1 Al d -1
Vector 38 Occ=0.000000D+00 E= 1.274527D+00
MO Center= -6.6D-01, 1.1D-15, 1.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.970069 1 Al d 0 30 0.560069 1 Al d 2
33 -0.522637 1 Al d 0 35 -0.301745 1 Al d 2
Vector 39 Occ=0.000000D+00 E= 1.319394D+00
MO Center= 1.1D+00, 1.0D-15, 2.2D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.848802 1 Al s 46 -1.684304 2 F px
50 1.354027 2 F px 20 -0.823465 1 Al px
23 0.826931 1 Al px 49 -0.774105 2 F s
19 -0.676740 1 Al s 16 0.615315 1 Al px
42 0.606365 2 F px 45 -0.576225 2 F s
Vector 40 Occ=0.000000D+00 E= 1.370467D+00
MO Center= 2.4D-01, 4.2D-16, -1.1D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.173589 2 F pz 52 -1.010647 2 F pz
29 0.861595 1 Al d 1 25 0.746969 1 Al pz
34 -0.583785 1 Al d 1 44 -0.547964 2 F pz
22 -0.402354 1 Al pz 61 -0.181284 2 F d 1
40 -0.168373 2 F pz
Vector 41 Occ=0.000000D+00 E= 1.370467D+00
MO Center= 2.4D-01, 7.2D-14, 2.3D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.173589 2 F py 51 -1.010647 2 F py
26 -0.861595 1 Al d -2 24 0.746969 1 Al py
31 0.583785 1 Al d -2 43 -0.547964 2 F py
21 -0.402354 1 Al py 58 0.181284 2 F d -2
39 -0.168373 2 F py
Vector 42 Occ=0.000000D+00 E= 1.372432D+00
MO Center= -1.5D-01, -6.9D-14, 1.2D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.990941 2 F s 6 -3.179532 1 Al s
16 -2.364213 1 Al px 46 -1.455713 2 F px
35 -1.334521 1 Al d 2 5 -0.995013 1 Al s
50 -0.882215 2 F px 33 0.770486 1 Al d 0
30 0.705606 1 Al d 2 23 -0.663010 1 Al px
Vector 43 Occ=0.000000D+00 E= 1.856282D+00
MO Center= 7.3D-01, 2.7D-15, 5.3D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.405910 2 F s 45 3.258719 2 F s
6 1.849373 1 Al s 41 -1.735878 2 F s
23 1.693905 1 Al px 50 1.197959 2 F px
20 -1.087992 1 Al px 46 -0.718215 2 F px
62 -0.341045 2 F d 2 13 -0.275193 1 Al px
Vector 44 Occ=0.000000D+00 E= 1.974616D+00
MO Center= 9.4D-01, -1.1D-15, -6.0D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.001537 2 F d -1 32 -0.120040 1 Al d -1
Vector 45 Occ=0.000000D+00 E= 1.974695D+00
MO Center= 9.4D-01, 3.8D-16, -2.9D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.867353 2 F d 0 62 0.500766 2 F d 2
33 -0.104059 1 Al d 0 35 -0.060078 1 Al d 2
Vector 46 Occ=0.000000D+00 E= 2.122463D+00
MO Center= 8.1D-01, -1.3D-15, -8.4D-17, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.016106 2 F d -2 26 0.331867 1 Al d -2
14 0.183632 1 Al py 47 -0.172262 2 F py
31 0.126786 1 Al d -2 51 -0.117849 2 F py
17 0.095085 1 Al py 24 -0.060101 1 Al py
43 0.059563 2 F py 21 0.058123 1 Al py
Vector 47 Occ=0.000000D+00 E= 2.122463D+00
MO Center= 8.1D-01, -1.2D-16, -3.6D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.016106 2 F d 1 29 0.331867 1 Al d 1
15 -0.183632 1 Al pz 48 0.172262 2 F pz
34 0.126786 1 Al d 1 52 0.117849 2 F pz
18 -0.095085 1 Al pz 25 0.060101 1 Al pz
44 -0.059563 2 F pz 22 -0.058123 1 Al pz
Vector 48 Occ=0.000000D+00 E= 2.863929D+00
MO Center= 5.6D-01, -1.2D-17, 5.4D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.868255 2 F s 46 -1.691545 2 F px
5 -1.674800 1 Al s 13 -1.501893 1 Al px
62 0.990567 2 F d 2 41 -0.886353 2 F s
30 -0.750413 1 Al d 2 6 0.717643 1 Al s
60 -0.571904 2 F d 0 28 0.433251 1 Al d 0
Vector 49 Occ=0.000000D+00 E= 4.232894D+00
MO Center= -6.4D-01, -6.3D-16, -2.2D-15, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.631749 1 Al s 3 -2.265796 1 Al s
5 -2.131800 1 Al s 49 2.027141 2 F s
16 -1.478421 1 Al px 50 -0.831938 2 F px
6 -0.525129 1 Al s 35 -0.480348 1 Al d 2
46 -0.411864 2 F px 2 0.393477 1 Al s
Vector 50 Occ=0.000000D+00 E= 6.269670D+00
MO Center= 9.6D-01, 2.9D-16, -6.3D-17, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.517821 2 F py 39 -1.261303 2 F py
47 -0.908630 2 F py 51 0.377663 2 F py
24 -0.240206 1 Al py 21 0.123166 1 Al py
17 0.050028 1 Al py 26 0.036687 1 Al d -2
31 0.029844 1 Al d -2
Vector 51 Occ=0.000000D+00 E= 6.269670D+00
MO Center= 9.6D-01, 2.0D-17, -2.3D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.517821 2 F pz 40 -1.261303 2 F pz
48 -0.908630 2 F pz 52 0.377663 2 F pz
25 -0.240206 1 Al pz 22 0.123166 1 Al pz
18 0.050028 1 Al pz 29 -0.036687 1 Al d 1
34 -0.029844 1 Al d 1
Vector 52 Occ=0.000000D+00 E= 6.350110D+00
MO Center= 1.0D+00, -5.5D-16, -3.2D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.579533 2 F px 38 -1.262346 2 F px
46 -1.240876 2 F px 49 0.423037 2 F s
45 0.395669 2 F s 16 -0.376925 1 Al px
5 -0.353868 1 Al s 50 0.301398 2 F px
13 -0.287905 1 Al px 20 -0.253743 1 Al px
Vector 53 Occ=0.000000D+00 E= 7.938989D+00
MO Center= -6.5D-01, -5.9D-17, 2.2D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.280547 1 Al pz 9 -1.152339 1 Al pz
25 -1.142159 1 Al pz 15 -0.921825 1 Al pz
18 0.820648 1 Al pz 22 0.801351 1 Al pz
56 0.068132 2 F d 1
Vector 54 Occ=0.000000D+00 E= 7.938989D+00
MO Center= -6.5D-01, 1.4D-15, 3.8D-17, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.280547 1 Al py 8 -1.152339 1 Al py
24 -1.142159 1 Al py 14 -0.921825 1 Al py
17 0.820648 1 Al py 21 0.801351 1 Al py
53 -0.068132 2 F d -2
Vector 55 Occ=0.000000D+00 E= 8.133744D+00
MO Center= -6.6D-01, -5.5D-16, -5.2D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.322822 1 Al px 13 -1.167466 1 Al px
7 -1.151721 1 Al px 16 1.066371 1 Al px
23 -1.028816 1 Al px 20 0.693043 1 Al px
6 0.611248 1 Al s 49 -0.464754 2 F s
50 0.286035 2 F px 45 0.274388 2 F s
Vector 56 Occ=0.000000D+00 E= 9.027492D+00
MO Center= 9.5D-01, -5.8D-16, 6.9D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.125582 2 F d -1 59 -0.523725 2 F d -1
32 0.036192 1 Al d -1
Vector 57 Occ=0.000000D+00 E= 9.027510D+00
MO Center= 9.5D-01, 3.9D-17, -2.4D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.974782 2 F d 0 57 0.562791 2 F d 2
60 -0.453563 2 F d 0 62 -0.261865 2 F d 2
33 0.031346 1 Al d 0
Vector 58 Occ=0.000000D+00 E= 9.106122D+00
MO Center= 9.4D-01, 2.5D-16, -7.4D-16, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.129932 2 F d -2 58 -0.564301 2 F d -2
14 -0.119598 1 Al py 11 0.103500 1 Al py
31 -0.082830 1 Al d -2 8 -0.078732 1 Al py
51 0.069969 2 F py 24 -0.060049 1 Al py
26 -0.058880 1 Al d -2 47 0.049936 2 F py
Vector 59 Occ=0.000000D+00 E= 9.106122D+00
MO Center= 9.4D-01, 8.6D-16, 4.6D-16, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.129932 2 F d 1 61 -0.564301 2 F d 1
15 0.119598 1 Al pz 12 -0.103500 1 Al pz
34 -0.082830 1 Al d 1 9 0.078732 1 Al pz
52 -0.069969 2 F pz 25 0.060049 1 Al pz
29 -0.058880 1 Al d 1 48 -0.049936 2 F pz
Vector 60 Occ=0.000000D+00 E= 9.453100D+00
MO Center= 9.3D-01, -1.1D-16, -1.3D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.002040 2 F d 2 5 0.698523 1 Al s
62 -0.661163 2 F d 2 13 0.626403 1 Al px
46 0.614637 2 F px 49 -0.602518 2 F s
55 -0.578528 2 F d 0 45 -0.409882 2 F s
60 0.381723 2 F d 0 23 0.336527 1 Al px
Vector 61 Occ=0.000000D+00 E= 6.678488D+01
MO Center= 9.5D-01, -4.8D-17, -7.0D-17, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.398771 2 F s 36 2.326089 2 F s
45 -0.330922 2 F s 41 0.241389 2 F s
49 0.195399 2 F s 23 -0.103891 1 Al px
6 -0.098829 1 Al s 46 0.089135 2 F px
20 0.064246 1 Al px 13 0.060629 1 Al px
Vector 62 Occ=0.000000D+00 E= 1.201718D+02
MO Center= -6.6D-01, -1.4D-17, -7.3D-17, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.833483 1 Al s 1 -1.552136 1 Al s
3 -1.165632 1 Al s 4 0.730664 1 Al s
5 -0.419450 1 Al s 49 0.394792 2 F s
16 -0.281314 1 Al px 50 -0.164432 2 F px
6 -0.100459 1 Al s 35 -0.091422 1 Al d 2
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-5.606912D+01
MO Center= -6.6D-01, -3.6D-18, 3.1D-18, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644834 1 Al s 1 0.419045 1 Al s
Vector 2 Occ=1.000000D+00 E=-2.466473D+01
MO Center= 9.5D-01, 5.6D-17, 1.1D-17, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.547683 2 F s 37 0.471902 2 F s
Vector 3 Occ=1.000000D+00 E=-4.158757D+00
MO Center= -6.6D-01, -3.5D-16, 1.2D-15, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.558488 1 Al s 3 0.552398 1 Al s
2 -0.294660 1 Al s 1 -0.114851 1 Al s
5 0.057751 1 Al s 49 -0.035521 2 F s
16 0.025230 1 Al px
Vector 4 Occ=1.000000D+00 E=-2.713736D+00
MO Center= -6.6D-01, 3.6D-17, 2.6D-15, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.674653 1 Al pz 9 0.434712 1 Al pz
15 0.046663 1 Al pz
Vector 5 Occ=1.000000D+00 E=-2.713736D+00
MO Center= -6.6D-01, 1.9D-15, -3.0D-17, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.674653 1 Al py 8 0.434712 1 Al py
14 0.046663 1 Al py
Vector 6 Occ=1.000000D+00 E=-2.712410D+00
MO Center= -6.6D-01, -1.5D-15, -3.5D-15, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.673357 1 Al px 7 0.434337 1 Al px
13 0.049017 1 Al px
Vector 7 Occ=1.000000D+00 E=-1.177441D+00
MO Center= 8.9D-01, 9.7D-18, -2.3D-16, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.600177 2 F s 45 0.513741 2 F s
37 -0.204328 2 F s 36 -0.126434 2 F s
23 0.055238 1 Al px 5 0.049099 1 Al s
10 -0.045851 1 Al px 46 -0.040943 2 F px
20 -0.037931 1 Al px 42 -0.034946 2 F px
Vector 8 Occ=1.000000D+00 E=-4.901183D-01
MO Center= 9.3D-01, 2.5D-16, -3.1D-16, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.422769 2 F px 46 0.383590 2 F px
38 0.294492 2 F px 5 -0.190964 1 Al s
4 0.098367 1 Al s 41 0.090194 2 F s
13 -0.086494 1 Al px 3 0.081155 1 Al s
49 0.068409 2 F s 10 0.067743 1 Al px
Vector 9 Occ=1.000000D+00 E=-4.428905D-01
MO Center= 9.2D-01, -9.5D-17, -3.8D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.435827 2 F py 47 0.412656 2 F py
39 0.306739 2 F py 51 0.075948 2 F py
14 0.050057 1 Al py 24 0.036138 1 Al py
11 -0.030396 1 Al py 26 0.027631 1 Al d -2
Vector 10 Occ=1.000000D+00 E=-4.428905D-01
MO Center= 9.2D-01, -2.3D-16, 3.9D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.435827 2 F pz 48 0.412656 2 F pz
40 0.306739 2 F pz 52 0.075948 2 F pz
15 0.050057 1 Al pz 25 0.036138 1 Al pz
12 -0.030396 1 Al pz 29 -0.027631 1 Al d 1
Vector 11 Occ=0.000000D+00 E=-1.076918D-01
MO Center= -9.2D-01, 3.2D-15, -4.7D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.574892 1 Al s 6 0.440217 1 Al s
19 0.334454 1 Al s 4 -0.243317 1 Al s
45 -0.165873 2 F s 3 -0.164945 1 Al s
49 -0.156853 2 F s 46 0.112694 2 F px
13 -0.110956 1 Al px 23 -0.097193 1 Al px
Vector 12 Occ=0.000000D+00 E= 7.340317D-03
MO Center= -6.7D-01, 3.3D-14, -5.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.713248 1 Al py 24 -0.955861 1 Al py
17 0.285600 1 Al py 14 0.116859 1 Al py
47 -0.102016 2 F py 43 -0.085927 2 F py
11 -0.068493 1 Al py 39 -0.060413 2 F py
8 -0.046893 1 Al py
Vector 13 Occ=0.000000D+00 E= 7.340317D-03
MO Center= -6.7D-01, -4.8D-16, 3.4D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.713248 1 Al pz 25 -0.955861 1 Al pz
18 0.285600 1 Al pz 15 0.116859 1 Al pz
48 -0.102016 2 F pz 44 -0.085927 2 F pz
12 -0.068493 1 Al pz 40 -0.060413 2 F pz
9 -0.046893 1 Al pz
Vector 14 Occ=0.000000D+00 E= 9.657251D-03
MO Center= 6.7D-01, -1.8D-14, -4.3D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.256565 1 Al px 23 -1.538428 1 Al px
6 -1.195287 1 Al s 19 1.032150 1 Al s
49 0.495663 2 F s 45 -0.213874 2 F s
50 -0.200383 2 F px 41 -0.094987 2 F s
35 -0.072132 1 Al d 2 13 0.063802 1 Al px
Vector 15 Occ=0.000000D+00 E= 4.875294D-02
MO Center= -2.2D+00, 9.4D-15, -1.3D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.978454 1 Al s 19 -2.497915 1 Al s
20 1.985866 1 Al px 23 -1.850334 1 Al px
49 -0.785289 2 F s 16 0.729240 1 Al px
50 0.517306 2 F px 5 0.168450 1 Al s
4 -0.123453 1 Al s 35 0.117036 1 Al d 2
Vector 16 Occ=0.000000D+00 E= 7.991900D-02
MO Center= -6.5D-01, -1.3D-14, -8.6D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.692074 1 Al py 21 4.583054 1 Al py
14 -0.284128 1 Al py 51 0.192298 2 F py
11 0.108625 1 Al py 8 0.068975 1 Al py
43 0.066415 2 F py 17 0.054843 1 Al py
39 0.042399 2 F py 47 0.041901 2 F py
Vector 17 Occ=0.000000D+00 E= 7.991900D-02
MO Center= -6.5D-01, -2.6D-16, 1.1D-14, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -4.692074 1 Al pz 22 4.583054 1 Al pz
15 -0.284128 1 Al pz 52 0.192298 2 F pz
12 0.108625 1 Al pz 9 0.068975 1 Al pz
44 0.066415 2 F pz 18 0.054843 1 Al pz
40 0.042399 2 F pz 48 0.041901 2 F pz
Vector 18 Occ=0.000000D+00 E= 1.104691D-01
MO Center= -4.0D-01, -4.2D-15, 2.9D-15, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.690852 1 Al px 20 -4.898352 1 Al px
6 2.125960 1 Al s 49 -1.314346 2 F s
19 -0.897911 1 Al s 50 0.298515 2 F px
16 0.238660 1 Al px 13 0.166507 1 Al px
45 -0.137478 2 F s 5 -0.131066 1 Al s
Vector 19 Occ=0.000000D+00 E= 2.011816D-01
MO Center= 1.6D+00, 3.9D-16, 1.2D-14, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.019473 1 Al s 50 1.916585 2 F px
19 -1.280097 1 Al s 20 -1.197064 1 Al px
16 0.719634 1 Al px 23 0.555066 1 Al px
45 -0.511430 2 F s 5 0.389167 1 Al s
46 -0.383771 2 F px 35 0.133456 1 Al d 2
Vector 20 Occ=0.000000D+00 E= 2.151925D-01
MO Center= 9.7D-01, -5.4D-17, -1.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -1.535055 2 F pz 22 1.448541 1 Al pz
25 -1.421869 1 Al pz 18 0.931666 1 Al pz
48 0.443552 2 F pz 44 0.119879 2 F pz
40 0.115891 2 F pz 34 -0.088316 1 Al d 1
12 -0.034736 1 Al pz 9 -0.028033 1 Al pz
Vector 21 Occ=0.000000D+00 E= 2.151925D-01
MO Center= 9.7D-01, -2.7D-15, 3.0D-17, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.535055 2 F py 21 1.448541 1 Al py
24 -1.421869 1 Al py 17 0.931666 1 Al py
47 0.443552 2 F py 43 0.119879 2 F py
39 0.115891 2 F py 31 0.088316 1 Al d -2
11 -0.034736 1 Al py 8 -0.028033 1 Al py
Vector 22 Occ=0.000000D+00 E= 2.603363D-01
MO Center= -7.7D-01, 9.3D-14, 4.9D-16, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.469412 1 Al py 21 -4.845128 1 Al py
17 -1.648857 1 Al py 51 -0.557806 2 F py
47 0.251793 2 F py 14 -0.141238 1 Al py
11 0.121320 1 Al py 8 0.089390 1 Al py
43 0.079052 2 F py 39 0.071088 2 F py
Vector 23 Occ=0.000000D+00 E= 2.603363D-01
MO Center= -7.7D-01, 1.0D-16, -4.5D-14, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 6.469412 1 Al pz 22 -4.845128 1 Al pz
18 -1.648857 1 Al pz 52 -0.557806 2 F pz
48 0.251793 2 F pz 15 -0.141238 1 Al pz
12 0.121320 1 Al pz 9 0.089390 1 Al pz
44 0.079052 2 F pz 40 0.071088 2 F pz
Vector 24 Occ=0.000000D+00 E= 2.844732D-01
MO Center= -1.3D+00, -7.5D-14, 3.8D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.899065 1 Al s 23 -4.463008 1 Al px
16 3.564675 1 Al px 49 -3.268758 2 F s
20 3.235857 1 Al px 19 -2.166664 1 Al s
50 1.810344 2 F px 5 -0.889490 1 Al s
35 0.259923 1 Al d 2 4 0.153350 1 Al s
Vector 25 Occ=0.000000D+00 E= 3.214509D-01
MO Center= -6.5D-01, 9.4D-16, 2.5D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.948528 1 Al d -1 27 0.099262 1 Al d -1
Vector 26 Occ=0.000000D+00 E= 3.236829D-01
MO Center= -6.5D-01, 4.6D-15, -1.8D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.821309 1 Al d 0 35 0.474183 1 Al d 2
28 0.086209 1 Al d 0 30 0.049773 1 Al d 2
Vector 27 Occ=0.000000D+00 E= 3.394182D-01
MO Center= -5.5D-01, -3.1D-14, 2.1D-15, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.159839 1 Al s 49 -5.153844 2 F s
23 4.678026 1 Al px 20 -3.265096 1 Al px
19 -2.134029 1 Al s 50 1.833552 2 F px
5 -1.467274 1 Al s 16 1.155018 1 Al px
35 0.697462 1 Al d 2 45 0.563782 2 F s
Vector 28 Occ=0.000000D+00 E= 3.881792D-01
MO Center= 2.4D-01, -1.4D-15, 5.2D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 5.960645 2 F s 6 -3.254394 1 Al s
50 -2.912405 2 F px 16 -2.161207 1 Al px
23 -2.125563 1 Al px 5 -2.060503 1 Al s
20 1.593122 1 Al px 45 -1.254917 2 F s
4 0.233765 1 Al s 19 0.217064 1 Al s
Vector 29 Occ=0.000000D+00 E= 4.098558D-01
MO Center= -5.6D-01, 2.3D-16, -2.8D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.240824 1 Al d 1 25 1.160213 1 Al pz
52 -0.919974 2 F pz 22 -0.723277 1 Al pz
18 0.168721 1 Al pz 29 -0.121930 1 Al d 1
48 -0.111731 2 F pz 44 -0.057274 2 F pz
40 -0.041877 2 F pz 15 -0.030751 1 Al pz
Vector 30 Occ=0.000000D+00 E= 4.098558D-01
MO Center= -5.6D-01, 1.9D-15, -5.1D-16, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.240824 1 Al d -2 24 1.160213 1 Al py
51 -0.919974 2 F py 21 -0.723277 1 Al py
17 0.168721 1 Al py 26 0.121930 1 Al d -2
47 -0.111731 2 F py 43 -0.057274 2 F py
39 -0.041877 2 F py 14 -0.030751 1 Al py
Vector 31 Occ=0.000000D+00 E= 6.809260D-01
MO Center= -5.0D-01, 8.9D-18, 3.9D-15, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.082292 2 F s 6 -7.770839 1 Al s
16 -5.895286 1 Al px 50 -3.330803 2 F px
35 -2.267949 1 Al d 2 5 -2.050084 1 Al s
19 1.438803 1 Al s 33 1.309401 1 Al d 0
46 -0.922011 2 F px 23 -0.755417 1 Al px
Vector 32 Occ=0.000000D+00 E= 8.094760D-01
MO Center= -6.2D-01, 1.0D-15, -2.7D-16, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.564347 1 Al py 21 -3.184302 1 Al py
17 -2.984596 1 Al py 14 1.969156 1 Al py
11 -0.309595 1 Al py 8 -0.167367 1 Al py
47 0.098385 2 F py 31 -0.089522 1 Al d -2
51 0.053473 2 F py 58 -0.036817 2 F d -2
Vector 33 Occ=0.000000D+00 E= 8.094760D-01
MO Center= -6.2D-01, -6.3D-16, -4.9D-16, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.564347 1 Al pz 22 -3.184302 1 Al pz
18 -2.984596 1 Al pz 15 1.969156 1 Al pz
12 -0.309595 1 Al pz 9 -0.167367 1 Al pz
48 0.098385 2 F pz 34 0.089522 1 Al d 1
52 0.053473 2 F pz 61 0.036817 2 F d 1
Vector 34 Occ=0.000000D+00 E= 8.327570D-01
MO Center= -9.8D-01, -2.3D-15, -5.8D-16, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.357120 1 Al px 23 -3.911655 1 Al px
20 2.590136 1 Al px 6 2.439708 1 Al s
49 -2.382604 2 F s 13 -2.077542 1 Al px
50 1.369811 2 F px 19 -0.619993 1 Al s
5 0.469464 1 Al s 10 0.320858 1 Al px
Vector 35 Occ=0.000000D+00 E= 1.206526D+00
MO Center= 1.4D-01, -5.2D-16, 1.6D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.352290 2 F py 31 -0.670304 1 Al d -2
26 0.656995 1 Al d -2 43 -0.632406 2 F py
51 -0.398172 2 F py 39 -0.213709 2 F py
17 -0.150337 1 Al py 24 0.149097 1 Al py
14 -0.090485 1 Al py 58 -0.085309 2 F d -2
Vector 36 Occ=0.000000D+00 E= 1.206526D+00
MO Center= 1.4D-01, 3.0D-16, -9.1D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.352290 2 F pz 34 0.670304 1 Al d 1
29 -0.656995 1 Al d 1 44 -0.632406 2 F pz
52 -0.398172 2 F pz 40 -0.213709 2 F pz
18 -0.150337 1 Al pz 25 0.149097 1 Al pz
15 -0.090485 1 Al pz 61 0.085309 2 F d 1
Vector 37 Occ=0.000000D+00 E= 1.287448D+00
MO Center= -6.6D-01, -7.1D-16, -2.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.120449 1 Al d -1 32 -0.600562 1 Al d -1
Vector 38 Occ=0.000000D+00 E= 1.288277D+00
MO Center= -6.6D-01, 1.2D-15, 1.5D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.970314 1 Al d 0 30 0.560211 1 Al d 2
33 -0.520302 1 Al d 0 35 -0.300396 1 Al d 2
Vector 39 Occ=0.000000D+00 E= 1.323264D+00
MO Center= 1.2D+00, -3.2D-16, -1.8D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.768790 2 F px 6 1.625917 1 Al s
50 1.284131 2 F px 20 -0.806166 1 Al px
23 0.792711 1 Al px 19 -0.640123 1 Al s
42 0.642879 2 F px 41 0.559355 2 F s
45 -0.550523 2 F s 30 -0.519807 1 Al d 2
Vector 40 Occ=0.000000D+00 E= 1.378463D+00
MO Center= 1.7D-01, -2.0D-16, 1.4D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.121274 2 F pz 52 -0.992582 2 F pz
29 0.887082 1 Al d 1 25 0.784455 1 Al pz
34 -0.609427 1 Al d 1 44 -0.524038 2 F pz
22 -0.430260 1 Al pz 61 -0.186535 2 F d 1
40 -0.160337 2 F pz 18 -0.029778 1 Al pz
Vector 41 Occ=0.000000D+00 E= 1.378463D+00
MO Center= 1.7D-01, 1.6D-15, -8.6D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.121274 2 F py 51 -0.992582 2 F py
26 -0.887082 1 Al d -2 24 0.784455 1 Al py
31 0.609427 1 Al d -2 43 -0.524038 2 F py
21 -0.430260 1 Al py 58 0.186535 2 F d -2
39 -0.160337 2 F py 17 -0.029778 1 Al py
Vector 42 Occ=0.000000D+00 E= 1.385548D+00
MO Center= -2.6D-01, -2.4D-15, 9.4D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.060514 2 F s 6 -3.310106 1 Al s
16 -2.388142 1 Al px 35 -1.364678 1 Al d 2
46 -1.348516 2 F px 5 -0.977889 1 Al s
50 -0.973111 2 F px 33 0.787897 1 Al d 0
23 -0.751118 1 Al px 30 0.740925 1 Al d 2
Vector 43 Occ=0.000000D+00 E= 1.858881D+00
MO Center= 7.2D-01, 1.5D-16, 9.7D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -3.379581 2 F s 45 3.258749 2 F s
6 1.831720 1 Al s 41 -1.735457 2 F s
23 1.700667 1 Al px 50 1.190893 2 F px
20 -1.093044 1 Al px 46 -0.726149 2 F px
62 -0.342136 2 F d 2 13 -0.274102 1 Al px
Vector 44 Occ=0.000000D+00 E= 1.975129D+00
MO Center= 9.4D-01, -5.1D-16, -1.4D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.001535 2 F d -1 32 -0.121787 1 Al d -1
Vector 45 Occ=0.000000D+00 E= 1.975208D+00
MO Center= 9.4D-01, -2.4D-16, -8.0D-17, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.867351 2 F d 0 62 0.500765 2 F d 2
33 -0.105576 1 Al d 0 35 -0.060954 1 Al d 2
Vector 46 Occ=0.000000D+00 E= 2.125804D+00
MO Center= 8.1D-01, 1.5D-16, 3.6D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.015623 2 F d -2 26 0.335006 1 Al d -2
14 0.183379 1 Al py 47 -0.173467 2 F py
31 0.128137 1 Al d -2 51 -0.117788 2 F py
17 0.095830 1 Al py 24 -0.060619 1 Al py
43 0.059395 2 F py 21 0.058510 1 Al py
Vector 47 Occ=0.000000D+00 E= 2.125804D+00
MO Center= 8.1D-01, -4.8D-16, 1.1D-15, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.015623 2 F d 1 29 0.335006 1 Al d 1
15 -0.183379 1 Al pz 48 0.173467 2 F pz
34 0.128137 1 Al d 1 52 0.117788 2 F pz
18 -0.095830 1 Al pz 25 0.060619 1 Al pz
44 -0.059395 2 F pz 22 -0.058510 1 Al pz
Vector 48 Occ=0.000000D+00 E= 2.868748D+00
MO Center= 5.6D-01, -3.3D-16, 7.0D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.871565 2 F s 46 -1.693327 2 F px
5 -1.673533 1 Al s 13 -1.502347 1 Al px
62 0.990135 2 F d 2 41 -0.886875 2 F s
30 -0.751609 1 Al d 2 6 0.711929 1 Al s
60 -0.571655 2 F d 0 28 0.433942 1 Al d 0
Vector 49 Occ=0.000000D+00 E= 4.247730D+00
MO Center= -6.4D-01, 2.6D-16, 7.2D-16, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 2.632372 1 Al s 3 -2.265837 1 Al s
5 -2.134528 1 Al s 49 2.023754 2 F s
16 -1.472380 1 Al px 50 -0.829075 2 F px
6 -0.520785 1 Al s 35 -0.480925 1 Al d 2
46 -0.414044 2 F px 2 0.393491 1 Al s
Vector 50 Occ=0.000000D+00 E= 6.270858D+00
MO Center= 9.6D-01, 3.6D-16, 1.7D-17, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.517754 2 F py 39 -1.261350 2 F py
47 -0.908586 2 F py 51 0.377437 2 F py
24 -0.240897 1 Al py 21 0.123648 1 Al py
17 0.050415 1 Al py 26 0.036677 1 Al d -2
31 0.030067 1 Al d -2
Vector 51 Occ=0.000000D+00 E= 6.270858D+00
MO Center= 9.6D-01, 6.6D-17, 2.0D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.517754 2 F pz 40 -1.261350 2 F pz
48 -0.908586 2 F pz 52 0.377437 2 F pz
25 -0.240897 1 Al pz 22 0.123648 1 Al pz
18 0.050415 1 Al pz 29 -0.036677 1 Al d 1
34 -0.030067 1 Al d 1
Vector 52 Occ=0.000000D+00 E= 6.355574D+00
MO Center= 1.0D+00, -2.2D-16, -2.3D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.579083 2 F px 38 -1.262640 2 F px
46 -1.240231 2 F px 49 0.424265 2 F s
45 0.394934 2 F s 16 -0.377588 1 Al px
5 -0.353522 1 Al s 50 0.300702 2 F px
13 -0.287660 1 Al px 20 -0.253704 1 Al px
Vector 53 Occ=0.000000D+00 E= 7.944742D+00
MO Center= -6.5D-01, 1.4D-17, -1.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.280709 1 Al pz 9 -1.152228 1 Al pz
25 -1.141222 1 Al pz 15 -0.922916 1 Al pz
18 0.820571 1 Al pz 22 0.800700 1 Al pz
56 0.068259 2 F d 1
Vector 54 Occ=0.000000D+00 E= 7.944742D+00
MO Center= -6.5D-01, -6.6D-16, -5.2D-17, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.280709 1 Al py 8 -1.152228 1 Al py
24 -1.141222 1 Al py 14 -0.922916 1 Al py
17 0.820571 1 Al py 21 0.800700 1 Al py
53 -0.068259 2 F d -2
Vector 55 Occ=0.000000D+00 E= 8.141044D+00
MO Center= -6.6D-01, 1.7D-17, 1.6D-17, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.322895 1 Al px 13 -1.168777 1 Al px
7 -1.151690 1 Al px 16 1.069179 1 Al px
23 -1.027483 1 Al px 20 0.691910 1 Al px
6 0.612016 1 Al s 49 -0.469282 2 F s
50 0.288094 2 F px 45 0.274525 2 F s
Vector 56 Occ=0.000000D+00 E= 9.028953D+00
MO Center= 9.5D-01, -6.8D-17, -3.5D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.125582 2 F d -1 59 -0.523658 2 F d -1
32 0.036287 1 Al d -1
Vector 57 Occ=0.000000D+00 E= 9.028971D+00
MO Center= 9.5D-01, -3.9D-17, -7.8D-18, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.974783 2 F d 0 57 0.562791 2 F d 2
60 -0.453505 2 F d 0 62 -0.261831 2 F d 2
33 0.031429 1 Al d 0
Vector 58 Occ=0.000000D+00 E= 9.111532D+00
MO Center= 9.4D-01, 3.1D-18, 2.2D-16, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.129932 2 F d -2 58 -0.564101 2 F d -2
14 -0.119828 1 Al py 11 0.103661 1 Al py
31 -0.082986 1 Al d -2 8 -0.078846 1 Al py
51 0.069984 2 F py 24 -0.060256 1 Al py
26 -0.058894 1 Al d -2 47 0.049993 2 F py
Vector 59 Occ=0.000000D+00 E= 9.111532D+00
MO Center= 9.4D-01, -8.2D-17, 2.1D-16, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.129932 2 F d 1 61 -0.564101 2 F d 1
15 0.119828 1 Al pz 12 -0.103661 1 Al pz
34 -0.082986 1 Al d 1 9 0.078846 1 Al pz
52 -0.069984 2 F pz 25 0.060256 1 Al pz
29 -0.058894 1 Al d 1 48 -0.049993 2 F pz
Vector 60 Occ=0.000000D+00 E= 9.459981D+00
MO Center= 9.3D-01, -2.8D-17, -8.4D-18, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.002034 2 F d 2 5 0.698253 1 Al s
62 -0.660984 2 F d 2 13 0.627063 1 Al px
46 0.614917 2 F px 49 -0.601812 2 F s
55 -0.578525 2 F d 0 45 -0.411127 2 F s
60 0.381619 2 F d 0 23 0.336520 1 Al px
Vector 61 Occ=0.000000D+00 E= 6.678677D+01
MO Center= 9.5D-01, 4.5D-18, 8.1D-19, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.398774 2 F s 36 2.326086 2 F s
45 -0.330936 2 F s 41 0.241396 2 F s
49 0.195365 2 F s 23 -0.103903 1 Al px
6 -0.098806 1 Al s 46 0.089155 2 F px
20 0.064255 1 Al px 13 0.060637 1 Al px
Vector 62 Occ=0.000000D+00 E= 1.201776D+02
MO Center= -6.6D-01, 8.4D-19, -4.0D-18, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.833469 1 Al s 1 -1.552145 1 Al s
3 -1.165638 1 Al s 4 0.730694 1 Al s
5 -0.419486 1 Al s 49 0.394801 2 F s
16 -0.281305 1 Al px 50 -0.164429 2 F px
6 -0.100447 1 Al s 35 -0.091431 1 Al d 2
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 6 4 5 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 19 20
overlap 0.984 0.979 0.979 0.986 0.993 0.977 0.977 0.989 0.998 0.989
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 26 27 28 30 29
overlap 0.989 0.991 0.991 0.989 1.000 1.000 0.983 0.988 0.995 0.995
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 0.998 1.000 1.000 0.999 0.999 0.999 1.000 1.000 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.999 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 61 62
beta 61 62
overlap 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7502 (Exact = 0.7500)
center of mass
--------------
x = 0.01249972 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 103.723622127490 0.000000000000
0.000000000000 0.000000000000 103.723622127490
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -11.000000 -10.000000 22.000000
1 1 0 0 -2.846148 -0.376460 -2.469688 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 -10.052665 -33.272630 -26.259558 49.479522
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 -8.809636 -5.783243 -3.026393 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -8.809636 -5.783243 -3.026393 0.000000
Task times cpu: 10.3s wall: 12.0s
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-168575.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 11 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.712448917578576
Task times cpu: 0.5s wall: 0.9s
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-168575.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 12 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.135215085892858
Task times cpu: 0.5s wall: 0.8s
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-168575.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 10 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.692566889208123
Task times cpu: 0.5s wall: 0.8s
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-168575.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 11 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.648324024768899
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
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 53
current total bytes 0 0
maximum total bytes 80152 29288408
maximum total K-bytes 81 29289
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, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
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, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
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. 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: 12.3s wall: 17.8s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME