Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=66741
bylaska@archive.emsl.pnl.gov:chemdb2/87/38/tifany-134405.out00-596978-2021-11-20-19:11:47
argument 1 = /people/bylaska/Work/SNWC/tifany-134405-perm/tifany-134405.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-134405-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-134405-perm
######################### START NWCHEM INPUT DECK - NWJOB 678779 ########################
#
# queue_nwchem_JobId: 61997913a7083ad58877fca9
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-134405.nw
#nwchem_output tifany-134405.out00
#nwchem_done tifany-134405.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-134405-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 134405 ########################
#
# NWChemJobId: 61995a6bfa1d4053df997c05
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 20 12:28:19 2021
# - adding tag osmiles:[Al]:osmiles to input deck.
#
# - pubchem_synonyms = ['7429-90-5', 'Al', 'Aluminum', 'Aluminium', 'Aluminum metal', 'Aluminum powder', 'aluminium atom', 'UNII-KZJ3T010RQ', 'BTS-CATALYST', 'Aluminum foil', 'Aluminum ingot', 'Aluminum shot', 'Aluminum rod', 'MFCD00134029', '12011-61-9'
#
# - queue_number = 134405
# - mformula = Al1
# - name = [Al]
# - smiles = [Al]
# - csmiles = [Al]
# - InChI = InChI=1S/Al
# - InChIKey = XAGFODPZIPBFFR-UHFFFAOYSA-N
# - pubchem_cid = 5359268
# - pubchem_smiles = [Al]
# - pubchem_iupac = aluminum
# - pubchem_synonym0 = 7429-90-5
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - 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
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2"
#
#vtag= osmiles:[Al]:osmiles
echo
start dft-pbe0-134405
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
Al 0.000000 0.000000 0.000000
end
basis "ao basis" cartesian print
Al library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 2
xc pbe0
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.404000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe0-134405.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
7
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe0-134405.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
8
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe0-134405.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
6
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe0-134405.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
7
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 134405 ########################
# queue_name: nwchem :queue_name
# label:tifany-134405.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-134405 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-134405:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 678779 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
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 = node419.local
program = /scratch/nwchem
date = Sat Nov 20 16:25:40 2021
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-134405-perm/tifany-134405.nw
prefix = dft-pbe0-134405.
data base = /people/bylaska/Work/SNWC/tifany-134405-perm/dft-pbe0-134405.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-134405-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-134405-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 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 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Al 26.981540
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
Al 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
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 S 3.18000000E-02 1.000000
10 P 3.18000000E-02 1.000000
11 P 3.16819000E-01 1.000000
12 P 1.14257000E-01 1.000000
13 P 4.13970000E-02 1.000000
14 D 6.50000000E-01 1.000000
15 D 1.62500000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "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 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Al 26.981540
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 13
Alpha electrons : 7
Beta electrons : 6
Charge : 0
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: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -241.87450059
Non-variational initial energy
------------------------------
Total energy = -241.763252
1-e energy = -336.635205
2-e energy = 94.871952
HOMO = -0.008954
LUMO = -0.008954
Time after variat. SCF: 3.5
Time prior to 1st pass: 3.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257106
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -242.2266198964 -2.42D+02 2.87D-02 5.73D-02 4.2
4.71D-03 5.08D-02
d= 0,ls=0.0,diis 2 -242.2479089740 -2.13D-02 2.63D-03 1.03D-03 4.7
1.98D-03 1.04D-03
d= 0,ls=0.0,diis 3 -242.2489163908 -1.01D-03 6.45D-04 2.98D-04 5.2
2.58D-04 2.70D-04
d= 0,ls=0.0,diis 4 -242.2490061093 -8.97D-05 3.20D-04 6.19D-06 5.8
1.60D-04 6.57D-06
d= 0,ls=0.0,diis 5 -242.2490196669 -1.36D-05 6.60D-05 4.31D-07 6.3
6.08D-05 6.39D-07
d= 0,ls=0.0,diis 6 -242.2490205415 -8.75D-07 8.69D-06 2.45D-09 6.8
1.80D-06 1.20D-09
Total DFT energy = -242.249020541496
One electron energy = -336.719164792044
Coulomb energy = 112.920602758527
Exchange-Corr. energy = -18.450458507979
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 12.999999997506
Total iterative time = 3.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-5.617651D+01
MO Center= -5.7D-18, -6.0D-18, 3.1D-19, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644519 1 Al s 1 0.419286 1 Al s
Vector 2 Occ=1.000000D+00 E=-4.201251D+00
MO Center= 5.7D-17, -4.4D-17, -4.6D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.559169 1 Al s 4 0.554435 1 Al s
2 -0.295772 1 Al s 1 -0.114717 1 Al s
Vector 3 Occ=1.000000D+00 E=-2.731344D+00
MO Center= -1.5D-17, -2.4D-16, 1.4D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.553183 1 Al py 12 -0.373175 1 Al pz
8 0.353626 1 Al py 9 -0.238555 1 Al pz
10 0.108126 1 Al px 7 0.069120 1 Al px
18 0.039491 1 Al py 19 -0.026641 1 Al pz
Vector 4 Occ=1.000000D+00 E=-2.731344D+00
MO Center= 1.2D-18, 2.7D-16, 4.8D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.556444 1 Al pz 11 0.382232 1 Al py
9 0.355711 1 Al pz 8 0.244344 1 Al py
19 0.039724 1 Al pz 10 -0.035080 1 Al px
18 0.027287 1 Al py
Vector 5 Occ=1.000000D+00 E=-2.729185D+00
MO Center= -6.7D-17, -7.0D-17, -3.5D-17, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.665876 1 Al px 7 0.427104 1 Al px
12 0.089781 1 Al pz 11 -0.069588 1 Al py
9 0.057587 1 Al pz 17 0.045973 1 Al px
8 -0.044635 1 Al py
Vector 6 Occ=1.000000D+00 E=-3.296884D-01
MO Center= 1.7D-15, -1.1D-16, -1.2D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.677566 1 Al s 6 0.418568 1 Al s
4 -0.302431 1 Al s 3 -0.184055 1 Al s
2 0.077071 1 Al s 32 0.044146 1 Al dxx
1 0.028459 1 Al s 13 0.027245 1 Al s
Vector 7 Occ=1.000000D+00 E=-1.433911D-01
MO Center= -1.9D-15, 1.8D-16, -1.3D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.570961 1 Al px 23 0.264974 1 Al px
17 0.228005 1 Al px 10 -0.135327 1 Al px
7 -0.086520 1 Al px 22 0.076983 1 Al pz
14 0.071124 1 Al px 21 -0.059669 1 Al py
25 0.035726 1 Al pz 19 0.030742 1 Al pz
Vector 8 Occ=0.000000D+00 E=-7.380111D-02
MO Center= 1.1D-15, 9.1D-16, -1.6D-15, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.446721 1 Al pz 21 -0.269292 1 Al py
16 0.199378 1 Al pz 19 0.177840 1 Al pz
25 0.163004 1 Al pz 15 -0.120188 1 Al py
12 -0.108232 1 Al pz 18 -0.107205 1 Al py
24 -0.098262 1 Al py 20 -0.088374 1 Al px
Vector 9 Occ=0.000000D+00 E=-7.380110D-02
MO Center= 4.7D-16, -6.7D-16, -3.7D-16, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.452106 1 Al py 22 0.274561 1 Al pz
15 0.201779 1 Al py 18 0.179983 1 Al py
24 0.164971 1 Al py 16 0.122540 1 Al pz
11 -0.109537 1 Al py 19 0.109303 1 Al pz
25 0.100185 1 Al pz 8 -0.070099 1 Al py
Vector 10 Occ=0.000000D+00 E= 1.644646D-02
MO Center= -2.4D-14, 2.4D-15, 1.6D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.430578 1 Al s 13 -2.850271 1 Al s
32 -0.391778 1 Al dxx 35 -0.382676 1 Al dyy
37 -0.382743 1 Al dzz 4 -0.237312 1 Al s
29 -0.086973 1 Al dyy 31 -0.086969 1 Al dzz
26 -0.086423 1 Al dxx 3 -0.069320 1 Al s
Vector 11 Occ=0.000000D+00 E= 4.114200D-02
MO Center= 1.7D-14, -1.9D-15, 2.4D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.048214 1 Al px 23 -3.498969 1 Al px
16 0.545857 1 Al pz 25 -0.471798 1 Al pz
15 -0.423061 1 Al py 24 0.365662 1 Al py
17 -0.177808 1 Al px 10 0.066558 1 Al px
7 0.039526 1 Al px
Vector 12 Occ=0.000000D+00 E= 4.795625D-02
MO Center= 2.4D-16, 2.5D-16, -2.0D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.084535 1 Al pz 25 -3.590795 1 Al pz
14 -0.614783 1 Al px 15 -0.612720 1 Al py
23 0.540467 1 Al px 24 0.538654 1 Al py
19 -0.188506 1 Al pz 12 0.074360 1 Al pz
9 0.044548 1 Al pz 17 0.028373 1 Al px
Vector 13 Occ=0.000000D+00 E= 4.795654D-02
MO Center= 6.0D-16, 1.9D-16, 9.5D-17, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.108071 1 Al py 24 -3.611481 1 Al py
16 0.667328 1 Al pz 25 -0.586661 1 Al pz
14 0.339335 1 Al px 23 -0.298316 1 Al px
18 -0.189593 1 Al py 11 0.074789 1 Al py
8 0.044805 1 Al py 19 -0.030798 1 Al pz
Vector 14 Occ=0.000000D+00 E= 2.129162D-01
MO Center= -3.3D-13, 4.9D-14, -4.3D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 7.074343 1 Al px 14 -5.541725 1 Al px
20 -1.753792 1 Al px 25 0.953881 1 Al pz
16 -0.747228 1 Al pz 24 -0.739310 1 Al py
15 0.579143 1 Al py 22 -0.236476 1 Al pz
21 0.183282 1 Al py 10 0.100327 1 Al px
Vector 15 Occ=0.000000D+00 E= 2.143336D-01
MO Center= 9.0D-16, -5.5D-15, 6.3D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.181713 1 Al dxz 33 -1.033214 1 Al dxy
32 -0.275320 1 Al dxx 36 -0.270563 1 Al dyz
37 0.164337 1 Al dzz 35 0.110983 1 Al dyy
28 0.099315 1 Al dxz 27 -0.086835 1 Al dxy
Vector 16 Occ=0.000000D+00 E= 2.143336D-01
MO Center= -1.9D-15, -9.4D-15, -8.6D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.239700 1 Al dxy 34 1.073124 1 Al dxz
37 0.144974 1 Al dzz 35 -0.129385 1 Al dyy
27 0.104188 1 Al dxy 28 0.090189 1 Al dxz
36 0.054563 1 Al dyz
Vector 17 Occ=0.000000D+00 E= 2.159220D-01
MO Center= 2.6D-13, 6.7D-14, 3.6D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.197099 1 Al s 13 -2.022077 1 Al s
5 -1.429652 1 Al s 35 -1.242944 1 Al dyy
37 -1.234520 1 Al dzz 34 0.312992 1 Al dxz
33 -0.242596 1 Al dxy 29 -0.200510 1 Al dyy
31 -0.199800 1 Al dzz 26 -0.103764 1 Al dxx
Vector 18 Occ=0.000000D+00 E= 2.194112D-01
MO Center= 2.7D-14, -2.6D-15, -2.0D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 7.077477 1 Al pz 16 -5.531603 1 Al pz
22 -1.797694 1 Al pz 23 -0.942861 1 Al px
14 0.736920 1 Al px 20 0.239488 1 Al px
24 0.109516 1 Al py 12 0.104355 1 Al pz
15 -0.085596 1 Al py 19 -0.080450 1 Al pz
Vector 19 Occ=0.000000D+00 E= 2.194115D-01
MO Center= 1.9D-14, 2.0D-13, -9.7D-17, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 7.102013 1 Al py 15 -5.550782 1 Al py
21 -1.803924 1 Al py 23 0.743662 1 Al px
14 -0.581230 1 Al px 20 -0.188891 1 Al px
11 0.104717 1 Al py 18 -0.080729 1 Al py
8 0.074867 1 Al py
Vector 20 Occ=0.000000D+00 E= 2.221114D-01
MO Center= 2.2D-14, -3.0D-13, 2.0D-13, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.857216 1 Al s 13 -3.010993 1 Al s
5 -2.066161 1 Al s 32 -1.833603 1 Al dxx
37 -1.067936 1 Al dzz 35 -1.062276 1 Al dyy
26 -0.304966 1 Al dxx 29 -0.237380 1 Al dyy
31 -0.237876 1 Al dzz 34 -0.210294 1 Al dxz
Vector 21 Occ=0.000000D+00 E= 2.295884D-01
MO Center= -1.3D-17, -7.7D-16, -5.0D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.821800 1 Al dyy 37 -0.815804 1 Al dzz
34 0.221031 1 Al dxz 33 0.170423 1 Al dxy
29 0.071318 1 Al dyy 31 -0.070798 1 Al dzz
Vector 22 Occ=0.000000D+00 E= 2.295884D-01
MO Center= -3.5D-17, -8.9D-16, -4.3D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.637751 1 Al dyz 33 -0.219477 1 Al dxy
34 0.166761 1 Al dxz 30 0.142129 1 Al dyz
Vector 23 Occ=0.000000D+00 E= 7.072344D-01
MO Center= 1.3D-15, 2.4D-14, -1.9D-14, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.154721 1 Al s 32 -3.616267 1 Al dxx
35 -3.627547 1 Al dyy 37 -3.627464 1 Al dzz
13 -2.633238 1 Al s 5 1.882311 1 Al s
4 -1.593196 1 Al s 26 -0.866688 1 Al dxx
29 -0.868996 1 Al dyy 31 -0.868979 1 Al dzz
Vector 24 Occ=0.000000D+00 E= 7.769815D-01
MO Center= 8.7D-15, -7.2D-16, 1.2D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.618007 1 Al px 14 -3.225652 1 Al px
20 -2.895430 1 Al px 17 1.954732 1 Al px
25 0.622657 1 Al pz 24 -0.482607 1 Al py
16 -0.434922 1 Al pz 22 -0.390398 1 Al pz
15 0.337099 1 Al py 10 -0.315143 1 Al px
Vector 25 Occ=0.000000D+00 E= 7.826062D-01
MO Center= -2.4D-15, 1.6D-15, 1.8D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.600433 1 Al pz 16 -3.212539 1 Al pz
22 -2.894774 1 Al pz 19 1.963209 1 Al pz
23 -0.586048 1 Al px 14 0.409245 1 Al px
20 0.368765 1 Al px 24 0.327638 1 Al py
12 -0.317832 1 Al pz 17 -0.250093 1 Al px
Vector 26 Occ=0.000000D+00 E= 7.826063D-01
MO Center= -3.6D-15, -3.0D-14, 1.3D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.612816 1 Al py 15 -3.221187 1 Al py
21 -2.902565 1 Al py 18 1.968492 1 Al py
23 0.517472 1 Al px 14 -0.361357 1 Al px
20 -0.325614 1 Al px 11 -0.318687 1 Al py
25 -0.262599 1 Al pz 17 0.220828 1 Al px
Vector 27 Occ=0.000000D+00 E= 1.276250D+00
MO Center= -5.8D-17, 9.4D-16, 1.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.961169 1 Al dyy 31 -0.954155 1 Al dzz
35 -0.503565 1 Al dyy 37 0.499890 1 Al dzz
28 0.258528 1 Al dxz 27 0.199309 1 Al dxy
34 -0.135445 1 Al dxz 33 -0.104419 1 Al dxy
Vector 28 Occ=0.000000D+00 E= 1.276250D+00
MO Center= -8.6D-17, -7.9D-17, 5.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.915496 1 Al dyz 36 -1.003545 1 Al dyz
27 -0.256711 1 Al dxy 28 0.195025 1 Al dxz
33 0.134493 1 Al dxy 34 -0.102175 1 Al dxz
26 -0.026562 1 Al dxx
Vector 29 Occ=0.000000D+00 E= 1.277323D+00
MO Center= 9.0D-16, 1.3D-16, -1.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.319253 1 Al dxz 27 1.274505 1 Al dxy
34 0.688523 1 Al dxz 33 -0.665169 1 Al dxy
26 0.320392 1 Al dxx 30 0.318741 1 Al dyz
31 -0.183700 1 Al dzz 32 -0.167214 1 Al dxx
36 -0.166352 1 Al dyz 29 -0.136692 1 Al dyy
Vector 30 Occ=0.000000D+00 E= 1.277323D+00
MO Center= 1.0D-16, 6.0D-17, 8.1D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.389134 1 Al dxy 28 1.317852 1 Al dxz
33 -0.724994 1 Al dxy 34 -0.687792 1 Al dxz
31 0.178296 1 Al dzz 29 -0.144806 1 Al dyy
37 -0.093053 1 Al dzz 35 0.075575 1 Al dyy
30 0.048632 1 Al dyz 26 -0.033490 1 Al dxx
Vector 31 Occ=0.000000D+00 E= 1.280106D+00
MO Center= -5.6D-16, 1.8D-16, -4.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.054700 1 Al dxx 32 -0.588407 1 Al dxx
29 -0.562650 1 Al dyy 31 -0.550782 1 Al dzz
28 0.440953 1 Al dxz 27 -0.341776 1 Al dxy
35 0.257197 1 Al dyy 37 0.250992 1 Al dzz
34 -0.230545 1 Al dxz 33 0.178692 1 Al dxy
Vector 32 Occ=0.000000D+00 E= 1.865149D+00
MO Center= 1.3D-15, 1.2D-16, 1.7D-15, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.164049 1 Al s 6 6.990440 1 Al s
32 -3.690848 1 Al dxx 35 -3.696555 1 Al dyy
37 -3.696514 1 Al dzz 4 -2.814598 1 Al s
26 -2.723719 1 Al dxx 29 -2.710844 1 Al dyy
31 -2.710938 1 Al dzz 13 -1.588301 1 Al s
Vector 33 Occ=0.000000D+00 E= 6.317306D+00
MO Center= 6.1D-16, 5.3D-16, -2.8D-16, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.706491 1 Al s 6 2.928087 1 Al s
3 -2.637602 1 Al s 26 -2.000883 1 Al dxx
29 -2.002148 1 Al dyy 31 -2.002139 1 Al dzz
32 -1.691941 1 Al dxx 35 -1.691700 1 Al dyy
37 -1.691701 1 Al dzz 4 1.554791 1 Al s
Vector 34 Occ=0.000000D+00 E= 8.010303D+00
MO Center= -8.6D-17, 3.4D-17, 5.1D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.265964 1 Al pz 9 -1.144746 1 Al pz
25 -1.146267 1 Al pz 19 -0.903063 1 Al pz
16 0.802861 1 Al pz 22 0.805893 1 Al pz
10 -0.161488 1 Al px 7 0.146025 1 Al px
23 0.146219 1 Al px 17 0.115196 1 Al px
Vector 35 Occ=0.000000D+00 E= 8.010303D+00
MO Center= 9.7D-17, 8.8D-16, -7.6D-17, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.269400 1 Al py 8 -1.147853 1 Al py
24 -1.149378 1 Al py 18 -0.905514 1 Al py
15 0.805040 1 Al py 21 0.808081 1 Al py
10 0.142120 1 Al px 7 -0.128512 1 Al px
23 -0.128682 1 Al px 17 -0.101380 1 Al px
Vector 36 Occ=0.000000D+00 E= 8.011289D+00
MO Center= -1.1D-16, 3.1D-17, -4.5D-17, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.261487 1 Al px 7 -1.140001 1 Al px
23 -1.141430 1 Al px 17 -0.899203 1 Al px
14 0.799470 1 Al px 20 0.802418 1 Al px
12 0.170086 1 Al pz 9 -0.153706 1 Al pz
25 -0.153899 1 Al pz 11 -0.131832 1 Al py
Vector 37 Occ=0.000000D+00 E= 1.228519D+02
MO Center= 4.1D-18, -6.0D-19, -1.1D-18, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.878015 1 Al s 1 -1.562586 1 Al s
3 -1.390796 1 Al s 5 0.947249 1 Al s
4 0.667085 1 Al s 6 0.582914 1 Al s
26 -0.425740 1 Al dxx 29 -0.425754 1 Al dyy
31 -0.425754 1 Al dzz 32 -0.336058 1 Al dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-5.617445D+01
MO Center= 5.0D-19, 3.4D-18, -5.6D-19, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644515 1 Al s 1 0.419306 1 Al s
Vector 2 Occ=1.000000D+00 E=-4.199058D+00
MO Center= 7.5D-16, -1.2D-16, 1.6D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.558763 1 Al s 4 0.555111 1 Al s
2 -0.295695 1 Al s 1 -0.114687 1 Al s
Vector 3 Occ=1.000000D+00 E=-2.730371D+00
MO Center= -8.2D-17, -6.6D-17, 1.7D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.578955 1 Al pz 9 0.369957 1 Al pz
11 -0.330344 1 Al py 8 -0.211092 1 Al py
10 -0.112584 1 Al px 7 -0.071942 1 Al px
19 0.041679 1 Al pz
Vector 4 Occ=1.000000D+00 E=-2.730371D+00
MO Center= 8.8D-18, 1.3D-16, 1.1D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.585674 1 Al py 8 0.374251 1 Al py
12 0.337238 1 Al pz 9 0.215498 1 Al pz
18 0.042163 1 Al py
Vector 5 Occ=1.000000D+00 E=-2.720545D+00
MO Center= -4.7D-16, 1.6D-17, 1.0D-17, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.666699 1 Al px 7 0.426331 1 Al px
12 0.089892 1 Al pz 11 -0.069674 1 Al py
9 0.057483 1 Al pz 17 0.045906 1 Al px
8 -0.044554 1 Al py
Vector 6 Occ=1.000000D+00 E=-2.998713D-01
MO Center= -6.9D-16, 2.8D-16, 1.4D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.673156 1 Al s 6 0.423353 1 Al s
4 -0.302324 1 Al s 3 -0.187739 1 Al s
2 0.078401 1 Al s 35 0.033473 1 Al dyy
37 0.032998 1 Al dzz 32 -0.031219 1 Al dxx
1 0.028932 1 Al s 13 0.025194 1 Al s
Vector 7 Occ=0.000000D+00 E=-6.420144D-02
MO Center= 2.5D-15, 2.9D-15, 9.5D-16, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.513291 1 Al py 18 0.215758 1 Al py
15 0.211810 1 Al py 24 0.207191 1 Al py
11 -0.127805 1 Al py 8 -0.081683 1 Al py
22 -0.077373 1 Al pz 20 0.064074 1 Al px
19 -0.032523 1 Al pz 16 -0.031928 1 Al pz
Vector 8 Occ=0.000000D+00 E=-6.420144D-02
MO Center= -8.4D-16, 2.7D-17, -2.9D-15, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.512583 1 Al pz 19 0.215460 1 Al pz
16 0.211518 1 Al pz 25 0.206905 1 Al pz
12 -0.127629 1 Al pz 21 0.084787 1 Al py
9 -0.081571 1 Al pz 20 -0.060251 1 Al px
18 0.035640 1 Al py 15 0.034988 1 Al py
Vector 9 Occ=0.000000D+00 E=-3.550921D-02
MO Center= -1.8D-16, 1.0D-15, -1.1D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.463554 1 Al px 14 0.389465 1 Al px
17 0.198881 1 Al px 10 -0.118020 1 Al px
23 0.112871 1 Al px 7 -0.076317 1 Al px
22 0.062501 1 Al pz 16 0.052512 1 Al pz
21 -0.048444 1 Al py 15 -0.040701 1 Al py
Vector 10 Occ=0.000000D+00 E= 3.161414D-02
MO Center= 3.0D-14, 1.2D-14, 8.8D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.445956 1 Al s 13 -2.858167 1 Al s
32 -0.391974 1 Al dxx 35 -0.382542 1 Al dyy
37 -0.382611 1 Al dzz 4 -0.233245 1 Al s
26 -0.089850 1 Al dxx 29 -0.081846 1 Al dyy
31 -0.081905 1 Al dzz 3 -0.068896 1 Al s
Vector 11 Occ=0.000000D+00 E= 5.757548D-02
MO Center= 1.5D-16, 7.2D-16, 2.2D-16, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.018517 1 Al py 24 -3.535992 1 Al py
16 -1.035681 1 Al pz 25 0.911321 1 Al pz
14 0.559598 1 Al px 23 -0.492404 1 Al px
18 -0.189852 1 Al py 11 0.073256 1 Al py
19 0.048930 1 Al pz 8 0.043763 1 Al py
Vector 12 Occ=0.000000D+00 E= 5.757548D-02
MO Center= 6.7D-15, -1.8D-14, -6.4D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.018941 1 Al pz 25 -3.536365 1 Al pz
15 1.095309 1 Al py 24 -0.963789 1 Al py
14 -0.427411 1 Al px 23 0.376089 1 Al px
19 -0.189872 1 Al pz 12 0.073264 1 Al pz
18 -0.051747 1 Al py 9 0.043768 1 Al pz
Vector 13 Occ=0.000000D+00 E= 6.748536D-02
MO Center= -3.8D-14, 4.0D-15, -5.2D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.337331 1 Al px 23 -3.944950 1 Al px
16 0.584805 1 Al pz 25 -0.531901 1 Al pz
15 -0.453274 1 Al py 24 0.412269 1 Al py
17 -0.207465 1 Al px 10 0.079811 1 Al px
7 0.048011 1 Al px 20 0.045252 1 Al px
Vector 14 Occ=0.000000D+00 E= 2.266027D-01
MO Center= -7.3D-14, -3.8D-13, 2.6D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.754224 1 Al py 15 -4.497725 1 Al py
25 -4.038225 1 Al pz 16 3.156433 1 Al pz
21 -1.454381 1 Al py 23 1.145824 1 Al px
22 1.020662 1 Al pz 14 -0.895621 1 Al px
20 -0.289607 1 Al px 11 0.085820 1 Al py
Vector 15 Occ=0.000000D+00 E= 2.266027D-01
MO Center= -2.7D-14, 3.4D-13, 4.6D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 5.790322 1 Al pz 16 -4.525940 1 Al pz
24 4.133012 1 Al py 15 -3.230522 1 Al py
22 -1.463504 1 Al pz 21 -1.044619 1 Al py
23 -0.348791 1 Al px 14 0.272629 1 Al px
20 0.088157 1 Al px 12 0.086358 1 Al pz
Vector 16 Occ=0.000000D+00 E= 2.320204D-01
MO Center= -1.3D-15, -8.7D-16, 9.1D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.820098 1 Al dyy 37 -0.814247 1 Al dzz
34 0.219605 1 Al dxz 33 0.171365 1 Al dxy
29 0.074455 1 Al dyy 31 -0.073923 1 Al dzz
Vector 17 Occ=0.000000D+00 E= 2.320204D-01
MO Center= -4.8D-16, -1.1D-14, -5.2D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.634492 1 Al dyz 33 -0.218033 1 Al dxy
34 0.167720 1 Al dxz 30 0.148391 1 Al dyz
Vector 18 Occ=0.000000D+00 E= 2.344055D-01
MO Center= 1.6D-13, 4.1D-14, -7.2D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.452637 1 Al s 13 -3.628736 1 Al s
5 -2.486162 1 Al s 32 -1.602452 1 Al dxx
35 -1.584719 1 Al dyy 37 -1.584849 1 Al dzz
29 -0.321898 1 Al dyy 31 -0.321799 1 Al dzz
26 -0.308353 1 Al dxx 4 -0.208486 1 Al s
Vector 19 Occ=0.000000D+00 E= 2.436855D-01
MO Center= -6.0D-14, 5.1D-15, -9.4D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.889641 1 Al px 14 -5.339697 1 Al px
20 -1.811280 1 Al px 25 0.928935 1 Al pz
16 -0.719955 1 Al pz 24 -0.720004 1 Al py
15 0.558027 1 Al py 22 -0.244216 1 Al pz
21 0.189289 1 Al py 10 0.108082 1 Al px
Vector 20 Occ=0.000000D+00 E= 2.560185D-01
MO Center= 3.6D-16, -1.0D-15, 1.6D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.327622 1 Al dxz 33 -0.830486 1 Al dxy
32 -0.273761 1 Al dxx 36 -0.258434 1 Al dyz
37 0.183981 1 Al dzz 28 0.118607 1 Al dxz
35 0.089780 1 Al dyy 27 -0.074194 1 Al dxy
Vector 21 Occ=0.000000D+00 E= 2.560185D-01
MO Center= -7.2D-16, 1.2D-15, 6.1D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.378731 1 Al dxy 34 0.878622 1 Al dxz
35 -0.144373 1 Al dyy 27 0.123173 1 Al dxy
37 0.117985 1 Al dzz 36 0.094818 1 Al dyz
28 0.078494 1 Al dxz 32 0.026387 1 Al dxx
Vector 22 Occ=0.000000D+00 E= 2.652902D-01
MO Center= -1.5D-15, -4.3D-16, -6.0D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.872166 1 Al dxx 35 -0.507424 1 Al dyy
37 -0.497300 1 Al dzz 34 0.376130 1 Al dxz
33 -0.291533 1 Al dxy 6 0.222417 1 Al s
26 0.080285 1 Al dxx 13 -0.079278 1 Al s
29 -0.041877 1 Al dyy 31 -0.040980 1 Al dzz
Vector 23 Occ=0.000000D+00 E= 7.229714D-01
MO Center= -2.0D-14, 3.9D-15, 1.5D-14, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.110779 1 Al s 32 -3.611048 1 Al dxx
35 -3.611397 1 Al dyy 37 -3.611395 1 Al dzz
13 -2.620099 1 Al s 5 1.865811 1 Al s
4 -1.583041 1 Al s 26 -0.886495 1 Al dxx
29 -0.849322 1 Al dyy 31 -0.849595 1 Al dzz
Vector 24 Occ=0.000000D+00 E= 7.873466D-01
MO Center= 1.3D-16, 1.6D-15, 5.7D-17, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.637022 1 Al py 15 -3.236787 1 Al py
21 -2.916883 1 Al py 18 1.969968 1 Al py
23 0.500607 1 Al px 14 -0.349440 1 Al px
11 -0.318060 1 Al py 20 -0.314903 1 Al px
17 0.212675 1 Al px 8 -0.165661 1 Al py
Vector 25 Occ=0.000000D+00 E= 7.873466D-01
MO Center= 3.5D-15, -8.0D-16, -2.5D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.622561 1 Al pz 16 -3.226692 1 Al pz
22 -2.907786 1 Al pz 19 1.963825 1 Al pz
23 -0.604075 1 Al px 14 0.421663 1 Al px
20 0.379988 1 Al px 12 -0.317068 1 Al pz
17 -0.256632 1 Al px 24 0.183614 1 Al py
Vector 26 Occ=0.000000D+00 E= 8.104057D-01
MO Center= 1.9D-14, -2.3D-15, 2.8D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.543365 1 Al px 14 -3.167346 1 Al px
20 -2.878649 1 Al px 17 1.954078 1 Al px
25 0.612585 1 Al pz 24 -0.474806 1 Al py
16 -0.427056 1 Al pz 22 -0.388130 1 Al pz
15 0.331005 1 Al py 10 -0.315060 1 Al px
Vector 27 Occ=0.000000D+00 E= 1.273116D+00
MO Center= -3.1D-16, -1.5D-15, 1.1D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.960870 1 Al dyy 31 -0.954015 1 Al dzz
35 -0.506216 1 Al dyy 37 0.502604 1 Al dzz
28 0.257304 1 Al dxz 27 0.200776 1 Al dxy
34 -0.135556 1 Al dxz 33 -0.105775 1 Al dxy
Vector 28 Occ=0.000000D+00 E= 1.273116D+00
MO Center= -5.7D-17, 3.3D-17, 4.5D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.915058 1 Al dyz 36 -1.008911 1 Al dyz
27 -0.255463 1 Al dxy 28 0.196505 1 Al dxz
33 0.134586 1 Al dxy 34 -0.103525 1 Al dxz
26 -0.026596 1 Al dxx
Vector 29 Occ=0.000000D+00 E= 1.291026D+00
MO Center= -5.1D-16, 1.9D-16, -2.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.501517 1 Al dxz 27 -1.051387 1 Al dxy
34 -0.789459 1 Al dxz 33 0.552792 1 Al dxy
26 -0.321688 1 Al dxx 30 -0.307741 1 Al dyz
31 0.208299 1 Al dzz 32 0.169135 1 Al dxx
36 0.161802 1 Al dyz 29 0.113389 1 Al dyy
Vector 30 Occ=0.000000D+00 E= 1.291026D+00
MO Center= -4.2D-16, 2.8D-17, -6.8D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.564085 1 Al dxy 28 1.104708 1 Al dxz
33 -0.822355 1 Al dxy 34 -0.580827 1 Al dxz
29 -0.163618 1 Al dyy 31 0.148677 1 Al dzz
30 0.095860 1 Al dyz 35 0.086026 1 Al dyy
37 -0.078170 1 Al dzz 36 -0.050401 1 Al dyz
Vector 31 Occ=0.000000D+00 E= 1.297499D+00
MO Center= -1.7D-17, -1.1D-16, -1.8D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.033428 1 Al dxx 32 -0.662740 1 Al dxx
29 -0.583059 1 Al dyy 31 -0.571197 1 Al dzz
28 0.440718 1 Al dxz 27 -0.341594 1 Al dxy
34 -0.231645 1 Al dxz 6 0.214045 1 Al s
35 0.186899 1 Al dyy 37 0.180664 1 Al dzz
Vector 32 Occ=0.000000D+00 E= 1.878302D+00
MO Center= 8.7D-16, 7.3D-16, -7.0D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.172811 1 Al s 6 6.995653 1 Al s
32 -3.689045 1 Al dxx 35 -3.702826 1 Al dyy
37 -3.702724 1 Al dzz 4 -2.819907 1 Al s
26 -2.723480 1 Al dxx 29 -2.710863 1 Al dyy
31 -2.710955 1 Al dzz 13 -1.588981 1 Al s
Vector 33 Occ=0.000000D+00 E= 6.323622D+00
MO Center= -2.7D-16, 6.0D-17, -5.5D-17, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.710753 1 Al s 6 2.929591 1 Al s
3 -2.637300 1 Al s 26 -2.004013 1 Al dxx
29 -2.002742 1 Al dyy 31 -2.002751 1 Al dzz
32 -1.692363 1 Al dxx 35 -1.693247 1 Al dyy
37 -1.693240 1 Al dzz 4 1.553493 1 Al s
Vector 34 Occ=0.000000D+00 E= 8.011945D+00
MO Center= 7.2D-17, 2.7D-16, -1.7D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.063696 1 Al py 8 -0.961872 1 Al py
24 -0.963499 1 Al py 18 -0.758998 1 Al py
12 -0.681028 1 Al pz 15 0.674821 1 Al py
21 0.677413 1 Al py 9 0.615835 1 Al pz
25 0.616877 1 Al pz 19 0.485946 1 Al pz
Vector 35 Occ=0.000000D+00 E= 8.011945D+00
MO Center= 1.7D-17, -2.0D-17, -3.4D-17, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.069460 1 Al pz 9 -0.967084 1 Al pz
25 -0.968720 1 Al pz 19 -0.763111 1 Al pz
11 0.698309 1 Al py 16 0.678478 1 Al pz
22 0.681084 1 Al pz 8 -0.631462 1 Al py
24 -0.632530 1 Al py 18 -0.498277 1 Al py
Vector 36 Occ=0.000000D+00 E= 8.023852D+00
MO Center= 5.1D-16, -6.1D-17, 6.4D-17, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.261402 1 Al px 7 -1.140078 1 Al px
23 -1.141735 1 Al px 17 -0.900822 1 Al px
14 0.799562 1 Al px 20 0.803211 1 Al px
12 0.170076 1 Al pz 9 -0.153718 1 Al pz
25 -0.153941 1 Al pz 11 -0.131823 1 Al py
Vector 37 Occ=0.000000D+00 E= 1.228538D+02
MO Center= -2.7D-18, -5.6D-20, 5.2D-18, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.878021 1 Al s 1 -1.562582 1 Al s
3 -1.390806 1 Al s 5 0.947305 1 Al s
4 0.667088 1 Al s 6 0.582937 1 Al s
26 -0.425775 1 Al dxx 29 -0.425771 1 Al dyy
31 -0.425771 1 Al dzz 32 -0.336069 1 Al dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 8 7 10
overlap 1.000 1.000 0.899 0.899 1.000 0.997 0.987 0.764 0.764 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 19 20 21 22 15 14 18
overlap 0.987 0.915 0.915 0.997 0.988 0.988 0.831 0.821 0.821 0.834
alpha 21 22 23 24 25 26 27 28 29 30
beta 16 17 23 26 25 24 27 28 29 30
overlap 1.000 1.000 0.999 1.000 0.999 0.999 1.000 1.000 0.989 0.989
alpha 31 32 33 34 35 36 37
beta 31 32 33 35 34 36 37
overlap 1.000 1.000 1.000 0.872 0.872 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 13
Alpha electrons : 7
Beta electrons : 6
Charge : 0
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: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.06 |
----------------------------------------
| WALL | 0.01 | 0.07 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -242.24902054 0.0D+00 0.00000 0.00000 0.00000 0.00000 8.5
ok ok ok ok
Warning ... line search gradient +ve 1.00000000000000
0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -242.249020541496
Line search:
step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -242.249021 mode=accept
new step=-1.00 predicted energy= -242.249021
--------
Step 1
--------
Geometry "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 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Al 26.981540
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -242.249020541496
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 13
Alpha electrons : 7
Beta electrons : 6
Charge : 0
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: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.06 |
----------------------------------------
| WALL | 0.01 | 0.07 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -242.24902054 0.0D+00 0.00000 0.00000 0.00000 0.00000 10.3
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -242.24902054 0.0D+00 0.00000 0.00000 0.00000 0.00000 10.3
ok ok ok ok
Geometry "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 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Al 26.981540
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Task times cpu: 6.5s wall: 8.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -242.249020541496
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-134405-perm/dft-pbe0-134405.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 11.1 date: Sat Nov 20 16:25:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 12.1
Time prior to 1st pass: 12.2
Total DFT energy = -242.249020544354
One electron energy = -336.719285009959
Coulomb energy = 112.920735965299
Exchange-Corr. energy = -18.450471499694
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 12.999999997520
Total iterative time = 1.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 0.010000 0.000000 0.000000 -0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 14.5 date: Sat Nov 20 16:25:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 15.4
Time prior to 1st pass: 15.4
Total DFT energy = -242.249020544354
One electron energy = -336.719285009959
Coulomb energy = 112.920735965299
Exchange-Corr. energy = -18.450471499694
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 12.999999997520
Total iterative time = 1.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al -0.010000 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 17.8 date: Sat Nov 20 16:25:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 18.7
Time prior to 1st pass: 18.7
Total DFT energy = -242.249020544353
One electron energy = -336.719285009958
Coulomb energy = 112.920735965299
Exchange-Corr. energy = -18.450471499694
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 12.999999997520
Total iterative time = 1.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 0.000000 0.010000 0.000000 0.000000 -0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 21.1 date: Sat Nov 20 16:26:00 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 21.9
Time prior to 1st pass: 22.0
Total DFT energy = -242.249020544354
One electron energy = -336.719285009959
Coulomb energy = 112.920735965299
Exchange-Corr. energy = -18.450471499694
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 12.999999997520
Total iterative time = 1.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 0.000000 -0.010000 0.000000 0.000000 0.000000 -0.000000
atom: 1 xyz: 3(+) wall time: 24.3 date: Sat Nov 20 16:26:03 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 25.2
Time prior to 1st pass: 25.2
Total DFT energy = -242.249020544353
One electron energy = -336.719285009958
Coulomb energy = 112.920735965299
Exchange-Corr. energy = -18.450471499694
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 12.999999997520
Total iterative time = 1.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 0.000000 0.000000 0.010000 -0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 27.7 date: Sat Nov 20 16:26:07 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 28.6
Time prior to 1st pass: 28.6
Total DFT energy = -242.249020544354
One electron energy = -336.719285009959
Coulomb energy = 112.920735965299
Exchange-Corr. energy = -18.450471499694
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 12.999999997520
Total iterative time = 1.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7565 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 0.000000 0.000000 -0.010000 0.000000 -0.000000 0.000000
finite difference hessian delta = 1.000000000000000E-002
1 2 3
1 -0.0000 0.0000 0.0000
2 0.0000 -0.0000 0.0000
3 0.0000 0.0000 -0.0000
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-134405-perm/dft-pbe0-134405.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-134405-perm/dft-pbe0-134405.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
Al 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 2.6981540D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 -5.83637D-27
2 2.49451D-27 -5.56868D-27
3 1.04761D-27 1.50481D-26 -4.14197D-27
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3
Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Dependent rotation vector no. 2
found in ECKART; assuming linear geometry
Dependent rotation vector no. 3
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 0.00000D+00
2 0.00000D+00 0.00000D+00
3 0.00000D+00 0.00000D+00 0.00000D+00
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 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.000000 cm-1 ( 0.000000 K)
C= 0.000000 cm-1 ( 0.000000 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Atom
Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au)
Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au)
Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au)
Total Entropy = 35.797 cal/mol-K
- Translational = 35.797 cal/mol-K (mol. weight = 26.9815)
- Rotational = 0.000 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 2.979 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 0.000 cal/mol-K
- Vibrational = 0.000 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3
P.Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
vib:animation F
Task times cpu: 17.4s wall: 20.8s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 13.000 1.404
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 1.404
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 24.771 angstrom**2
molecular volume = 11.593 angstrom**3
G(cav/disp) = 0.984 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 13
Alpha electrons : 7
Beta electrons : 6
Charge : 0
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: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Al1 charge=0 mult=2
Time after variat. SCF: 32.2
Time prior to 1st pass: 32.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256562
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -242.2490205442 -2.42D+02 1.31D-06 3.43D-11 32.8
1.45D-07 5.67D-12
d= 0,ls=0.0,diis 2 -242.2490205442 -4.25D-11 3.05D-07 1.45D-12 33.4
3.79D-08 3.65D-13
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256018
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -242.2552051845 -6.18D-03 1.58D-03 6.59D-04 34.3
1.13D-03 5.28D-04
d= 0,ls=0.0,diis 2 -242.2565571879 -1.35D-03 5.31D-04 4.15D-05 35.0
3.85D-04 3.25D-05
d= 0,ls=0.0,diis 3 -242.2566510015 -9.38D-05 6.50D-05 1.37D-06 35.7
1.92D-05 9.19D-07
d= 0,ls=0.0,diis 4 -242.2566531379 -2.14D-06 5.60D-05 3.78D-07 36.3
6.35D-06 1.18D-07
d= 0,ls=0.0,diis 5 -242.2566548754 -1.74D-06 7.94D-05 2.67D-07 37.0
5.29D-06 6.98D-09
d= 0,ls=0.0,diis 6 -242.2566572896 -2.41D-06 8.93D-04 2.54D-07 37.7
5.81D-05 6.51D-09
d= 0,ls=0.0,diis 7 -242.2566806350 -2.33D-05 6.71D-04 1.61D-07 38.4
4.58D-05 7.97D-09
d= 0,ls=0.0,diis 8 -242.2566933740 -1.27D-05 5.18D-04 1.24D-07 39.2
4.06D-05 9.52D-09
d= 0,ls=0.0,diis 9 -242.2566997526 -6.38D-06 1.20D-03 4.47D-07 39.9
8.16D-05 1.58D-08
d= 0,ls=0.0,diis 10 -242.2567056334 -5.88D-06 9.50D-05 5.61D-07 40.6
7.16D-06 2.85D-08
d= 0,ls=0.0,diis 11 -242.2567060881 -4.55D-07 3.96D-05 2.54D-07 41.4
5.12D-06 1.26D-08
d= 0,ls=0.0,diis 12 -242.2567064143 -3.26D-07 1.85D-05 1.83D-08 42.1
2.10D-06 8.84D-10
d= 0,ls=0.0,diis 13 -242.2567064401 -2.58D-08 2.29D-06 1.02D-10 42.8
1.84D-07 5.17D-12
Total DFT energy = -242.256706440089
One electron energy = -336.791802816748
Coulomb energy = 112.984598982182
Exchange-Corr. energy = -18.459029131019
Nuclear repulsion energy = 0.000000000000
COSMO energy = 0.009526525495
Numeric. integr. density = 12.999999998157
Total iterative time = 10.6s
COSMO solvation results
-----------------------
gas phase energy = -242.249020544229
sol phase energy = -242.256706440089
(electrostatic) solvation energy = 0.007685895860 ( 4.82 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-5.617138D+01
MO Center= 7.9D-20, -3.8D-20, 8.6D-20, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644519 1 Al s 1 0.419285 1 Al s
Vector 2 Occ=1.000000D+00 E=-4.196368D+00
MO Center= 3.8D-16, 4.4D-16, 4.3D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.559152 1 Al s 4 0.554440 1 Al s
2 -0.295767 1 Al s 1 -0.114714 1 Al s
Vector 3 Occ=1.000000D+00 E=-2.725909D+00
MO Center= 1.4D-17, -1.7D-16, -3.3D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.511368 1 Al py 12 0.442264 1 Al pz
8 0.326893 1 Al py 9 0.282718 1 Al pz
18 0.036211 1 Al py 19 0.031318 1 Al pz
Vector 4 Occ=1.000000D+00 E=-2.725909D+00
MO Center= -1.7D-16, 7.7D-17, -4.3D-18, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.511368 1 Al pz 11 -0.442264 1 Al py
9 0.326893 1 Al pz 8 -0.282719 1 Al py
19 0.036211 1 Al pz 18 -0.031318 1 Al py
Vector 5 Occ=1.000000D+00 E=-2.725556D+00
MO Center= -9.6D-17, -4.4D-17, 2.3D-17, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.675272 1 Al px 7 0.433129 1 Al px
17 0.047535 1 Al px
Vector 6 Occ=1.000000D+00 E=-3.280814D-01
MO Center= 2.9D-15, 1.5D-15, 1.2D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.673151 1 Al s 6 0.418458 1 Al s
4 -0.301077 1 Al s 3 -0.183121 1 Al s
32 0.084857 1 Al dxx 2 0.076710 1 Al s
1 0.028328 1 Al s 13 0.027373 1 Al s
Vector 7 Occ=1.000000D+00 E=-1.565419D-01
MO Center= 3.8D-16, 9.5D-17, 1.4D-15, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.611811 1 Al px 23 0.238738 1 Al px
17 0.232710 1 Al px 10 -0.140444 1 Al px
7 -0.089347 1 Al px 14 0.061593 1 Al px
Vector 8 Occ=0.000000D+00 E=-6.373311D-02
MO Center= -3.1D-16, 1.2D-15, 4.5D-17, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.398870 1 Al pz 21 -0.309504 1 Al py
16 0.227600 1 Al pz 15 -0.176607 1 Al py
19 0.162474 1 Al pz 25 0.138199 1 Al pz
18 -0.126072 1 Al py 24 -0.107236 1 Al py
12 -0.098491 1 Al pz 11 0.076425 1 Al py
Vector 9 Occ=0.000000D+00 E=-6.373181D-02
MO Center= 4.2D-16, -1.1D-15, -2.9D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.398868 1 Al py 22 0.309503 1 Al pz
15 0.227606 1 Al py 16 0.176612 1 Al pz
18 0.162473 1 Al py 24 0.138195 1 Al py
19 0.126072 1 Al pz 25 0.107233 1 Al pz
11 -0.098491 1 Al py 12 -0.076424 1 Al pz
Vector 10 Occ=0.000000D+00 E= 1.801210D-02
MO Center= -6.4D-14, -1.3D-14, 4.6D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.448418 1 Al s 13 -2.857890 1 Al s
35 -0.389182 1 Al dyy 37 -0.389182 1 Al dzz
32 -0.383968 1 Al dxx 4 -0.236951 1 Al s
29 -0.089007 1 Al dyy 31 -0.089007 1 Al dzz
26 -0.083051 1 Al dxx 3 -0.068894 1 Al s
Vector 11 Occ=0.000000D+00 E= 4.014225D-02
MO Center= 6.1D-14, 1.0D-16, -6.7D-18, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.024973 1 Al px 23 -3.436704 1 Al px
17 -0.175292 1 Al px 10 0.065707 1 Al px
7 0.038820 1 Al px
Vector 12 Occ=0.000000D+00 E= 5.101987D-02
MO Center= -1.6D-16, 2.0D-15, -2.2D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.350972 1 Al pz 25 -2.977886 1 Al pz
15 -2.596998 1 Al py 24 2.307857 1 Al py
19 -0.155868 1 Al pz 18 0.120797 1 Al py
12 0.061697 1 Al pz 11 -0.047815 1 Al py
9 0.037067 1 Al pz 8 -0.028727 1 Al py
Vector 13 Occ=0.000000D+00 E= 5.102007D-02
MO Center= -1.3D-16, 9.6D-15, 8.1D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.350974 1 Al py 24 -2.977891 1 Al py
16 2.596999 1 Al pz 25 -2.307861 1 Al pz
18 -0.155868 1 Al py 19 -0.120798 1 Al pz
11 0.061697 1 Al py 12 0.047815 1 Al pz
8 0.037067 1 Al py 9 0.028727 1 Al pz
Vector 14 Occ=0.000000D+00 E= 2.091346D-01
MO Center= -8.1D-13, 1.7D-14, -1.1D-14, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 7.219567 1 Al px 14 -5.671961 1 Al px
20 -1.762991 1 Al px 10 0.100060 1 Al px
17 -0.082462 1 Al px 7 0.071065 1 Al px
Vector 15 Occ=0.000000D+00 E= 2.100866D-01
MO Center= 4.8D-13, 1.9D-15, 8.1D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.837182 1 Al s 35 -0.755631 1 Al dyy
37 -0.755636 1 Al dzz 13 -0.732024 1 Al s
32 0.647604 1 Al dxx 5 -0.592829 1 Al s
29 -0.101417 1 Al dyy 31 -0.101417 1 Al dzz
3 0.047862 1 Al s
Vector 16 Occ=0.000000D+00 E= 2.110339D-01
MO Center= 1.9D-15, -1.1D-14, 1.5D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.340262 1 Al dxz 33 -0.986554 1 Al dxy
28 0.111594 1 Al dxz 27 -0.082143 1 Al dxy
Vector 17 Occ=0.000000D+00 E= 2.110340D-01
MO Center= 1.8D-15, -6.3D-15, -4.6D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.340262 1 Al dxy 34 0.986554 1 Al dxz
27 0.111594 1 Al dxy 28 0.082143 1 Al dxz
Vector 18 Occ=0.000000D+00 E= 2.227991D-01
MO Center= 3.3D-13, 6.7D-13, 3.3D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.247062 1 Al s 13 -3.549181 1 Al s
5 -2.440293 1 Al s 32 -1.759255 1 Al dxx
35 -1.450759 1 Al dyy 37 -1.450756 1 Al dzz
26 -0.328832 1 Al dxx 29 -0.291610 1 Al dyy
31 -0.291610 1 Al dzz 4 -0.202639 1 Al s
Vector 19 Occ=0.000000D+00 E= 2.244579D-01
MO Center= -1.5D-15, -2.3D-13, 3.0D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 5.625457 1 Al pz 16 -4.386264 1 Al pz
24 -4.340187 1 Al py 15 3.384117 1 Al py
22 -1.448272 1 Al pz 21 1.117379 1 Al py
12 0.084318 1 Al pz 11 -0.065053 1 Al py
19 -0.063222 1 Al pz 9 0.060517 1 Al pz
Vector 20 Occ=0.000000D+00 E= 2.244582D-01
MO Center= -8.9D-16, -4.4D-13, -3.4D-13, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.625455 1 Al py 15 -4.386262 1 Al py
25 4.340185 1 Al pz 16 -3.384116 1 Al pz
21 -1.448272 1 Al py 22 -1.117380 1 Al pz
11 0.084318 1 Al py 12 0.065054 1 Al pz
18 -0.063222 1 Al py 8 0.060517 1 Al py
Vector 21 Occ=0.000000D+00 E= 2.452373D-01
MO Center= -3.4D-20, 4.9D-16, -4.4D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.661300 1 Al dyz 30 0.144132 1 Al dyz
Vector 22 Occ=0.000000D+00 E= 2.459697D-01
MO Center= 7.6D-19, -1.9D-15, -1.1D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.830619 1 Al dyy 37 -0.830619 1 Al dzz
29 0.072125 1 Al dyy 31 -0.072125 1 Al dzz
Vector 23 Occ=0.000000D+00 E= 7.099472D-01
MO Center= -3.9D-14, 2.3D-14, -2.9D-14, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.146074 1 Al s 32 -3.612425 1 Al dxx
35 -3.629512 1 Al dyy 37 -3.629512 1 Al dzz
13 -2.630092 1 Al s 5 1.891870 1 Al s
4 -1.594881 1 Al s 29 -0.879528 1 Al dyy
31 -0.879527 1 Al dzz 26 -0.850581 1 Al dxx
Vector 24 Occ=0.000000D+00 E= 7.703021D-01
MO Center= 4.3D-14, 6.4D-16, 6.9D-16, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.704390 1 Al px 14 -3.287430 1 Al px
20 -2.940533 1 Al px 17 1.983653 1 Al px
10 -0.320484 1 Al px 7 -0.165695 1 Al px
Vector 25 Occ=0.000000D+00 E= 7.907053D-01
MO Center= 3.8D-17, -2.2D-14, 2.8D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.670317 1 Al pz 24 -2.818111 1 Al py
16 -2.562100 1 Al pz 22 -2.316149 1 Al pz
15 1.967210 1 Al py 21 1.778365 1 Al py
19 1.573672 1 Al pz 18 -1.208283 1 Al py
12 -0.254768 1 Al pz 11 0.195614 1 Al py
Vector 26 Occ=0.000000D+00 E= 7.907056D-01
MO Center= -7.7D-16, -1.9D-16, 6.8D-16, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.670316 1 Al py 25 2.818110 1 Al pz
15 -2.562100 1 Al py 21 -2.316148 1 Al py
16 -1.967209 1 Al pz 22 -1.778365 1 Al pz
18 1.573672 1 Al py 19 1.208283 1 Al pz
11 -0.254768 1 Al py 12 -0.195614 1 Al pz
Vector 27 Occ=0.000000D+00 E= 1.277761D+00
MO Center= -8.1D-17, -2.4D-16, -1.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.125330 1 Al dxx 29 -0.557326 1 Al dyy
31 -0.557332 1 Al dzz 32 -0.551357 1 Al dxx
35 0.327355 1 Al dyy 37 0.327357 1 Al dzz
6 -0.082929 1 Al s
Vector 28 Occ=0.000000D+00 E= 1.277846D+00
MO Center= -1.2D-16, -6.9D-16, -1.4D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.741775 1 Al dxz 34 -0.908041 1 Al dxz
27 0.862035 1 Al dxy 33 -0.449406 1 Al dxy
Vector 29 Occ=0.000000D+00 E= 1.277846D+00
MO Center= 6.5D-16, -3.6D-16, 1.8D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.741774 1 Al dxy 33 -0.908041 1 Al dxy
28 -0.862041 1 Al dxz 34 0.449409 1 Al dxz
Vector 30 Occ=0.000000D+00 E= 1.286892D+00
MO Center= 1.7D-19, -3.7D-16, -3.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.943020 1 Al dyz 36 -1.017930 1 Al dyz
Vector 31 Occ=0.000000D+00 E= 1.287166D+00
MO Center= -2.1D-19, 4.5D-16, 4.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.971507 1 Al dyy 31 -0.971504 1 Al dzz
35 -0.509016 1 Al dyy 37 0.509014 1 Al dzz
Vector 32 Occ=0.000000D+00 E= 1.868780D+00
MO Center= 1.1D-15, -6.1D-16, 8.6D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.163355 1 Al s 6 6.984547 1 Al s
32 -3.695143 1 Al dxx 35 -3.691151 1 Al dyy
37 -3.691151 1 Al dzz 4 -2.813357 1 Al s
26 -2.720142 1 Al dxx 29 -2.712234 1 Al dyy
31 -2.712234 1 Al dzz 13 -1.586871 1 Al s
Vector 33 Occ=0.000000D+00 E= 6.321907D+00
MO Center= 1.7D-16, 1.1D-16, 7.9D-17, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.705453 1 Al s 6 2.927001 1 Al s
3 -2.637664 1 Al s 26 -1.999448 1 Al dxx
29 -2.002312 1 Al dyy 31 -2.002312 1 Al dzz
32 -1.692206 1 Al dxx 35 -1.690765 1 Al dyy
37 -1.690765 1 Al dzz 4 1.555164 1 Al s
Vector 34 Occ=0.000000D+00 E= 8.013649D+00
MO Center= -1.6D-15, 1.1D-17, 2.3D-18, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.279518 1 Al px 7 -1.156581 1 Al px
23 -1.157637 1 Al px 17 -0.911382 1 Al px
14 0.810854 1 Al px 20 0.813602 1 Al px
Vector 35 Occ=0.000000D+00 E= 8.016301D+00
MO Center= 2.4D-17, 3.0D-16, -4.0D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.021200 1 Al pz 9 -0.923333 1 Al pz
25 -0.924319 1 Al pz 11 -0.770604 1 Al py
19 -0.728623 1 Al pz 8 0.696753 1 Al py
24 0.697497 1 Al py 16 0.647386 1 Al pz
22 0.649996 1 Al pz 18 0.549824 1 Al py
Vector 36 Occ=0.000000D+00 E= 8.016301D+00
MO Center= 1.5D-17, -4.0D-16, -3.0D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.021200 1 Al py 8 -0.923333 1 Al py
24 -0.924319 1 Al py 12 0.770604 1 Al pz
18 -0.728623 1 Al py 9 -0.696753 1 Al pz
25 -0.697497 1 Al pz 15 0.647386 1 Al py
21 0.649996 1 Al py 19 -0.549824 1 Al pz
Vector 37 Occ=0.000000D+00 E= 1.228570D+02
MO Center= 7.1D-19, -2.9D-18, 2.9D-18, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.878014 1 Al s 1 -1.562587 1 Al s
3 -1.390794 1 Al s 5 0.947240 1 Al s
4 0.667086 1 Al s 6 0.582905 1 Al s
26 -0.425729 1 Al dxx 29 -0.425755 1 Al dyy
31 -0.425755 1 Al dzz 32 -0.336059 1 Al dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-5.616926D+01
MO Center= 5.4D-20, 2.7D-19, -1.7D-20, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644514 1 Al s 1 0.419306 1 Al s
Vector 2 Occ=1.000000D+00 E=-4.194172D+00
MO Center= -1.9D-16, -4.9D-16, -5.9D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.558722 1 Al s 4 0.555144 1 Al s
2 -0.295684 1 Al s 1 -0.114683 1 Al s
Vector 3 Occ=1.000000D+00 E=-2.724954D+00
MO Center= -1.5D-16, 2.2D-16, 1.5D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.532241 1 Al py 12 0.416930 1 Al pz
8 0.340100 1 Al py 9 0.266417 1 Al pz
18 0.038055 1 Al py 19 0.029810 1 Al pz
Vector 4 Occ=1.000000D+00 E=-2.724954D+00
MO Center= 8.4D-17, -1.7D-17, 1.9D-16, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.532241 1 Al pz 11 -0.416930 1 Al py
9 0.340100 1 Al pz 8 -0.266417 1 Al py
19 0.038055 1 Al pz 18 -0.029810 1 Al py
Vector 5 Occ=1.000000D+00 E=-2.716644D+00
MO Center= 2.1D-16, 2.7D-17, 1.4D-17, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.676128 1 Al px 7 0.432299 1 Al px
17 0.047530 1 Al px
Vector 6 Occ=1.000000D+00 E=-2.951638D-01
MO Center= -6.0D-16, -6.8D-15, -3.3D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.671537 1 Al s 6 0.426115 1 Al s
4 -0.302501 1 Al s 3 -0.187750 1 Al s
2 0.078418 1 Al s 1 0.028939 1 Al s
13 0.027754 1 Al s
Vector 7 Occ=0.000000D+00 E=-5.423639D-02
MO Center= -2.0D-16, 4.0D-15, 3.2D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.385288 1 Al py 22 0.317038 1 Al pz
15 0.214328 1 Al py 16 0.176361 1 Al pz
18 0.166243 1 Al py 24 0.141949 1 Al py
19 0.136794 1 Al pz 25 0.116804 1 Al pz
11 -0.097909 1 Al py 12 -0.080566 1 Al pz
Vector 8 Occ=0.000000D+00 E=-5.423623D-02
MO Center= 7.1D-16, 1.2D-15, -3.3D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.385288 1 Al pz 21 -0.317038 1 Al py
16 0.214328 1 Al pz 15 -0.176362 1 Al py
19 0.166242 1 Al pz 25 0.141949 1 Al pz
18 -0.136794 1 Al py 24 -0.116804 1 Al py
12 -0.097909 1 Al pz 11 0.080566 1 Al py
Vector 9 Occ=0.000000D+00 E=-4.670991D-02
MO Center= -7.2D-16, -3.9D-16, -1.4D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.505403 1 Al px 14 0.312693 1 Al px
17 0.206818 1 Al px 23 0.150791 1 Al px
10 -0.124600 1 Al px 7 -0.080111 1 Al px
Vector 10 Occ=0.000000D+00 E= 3.215470D-02
MO Center= -5.0D-14, -4.1D-14, -4.6D-14, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.487067 1 Al s 13 -2.874149 1 Al s
32 -0.391618 1 Al dxx 35 -0.391310 1 Al dyy
37 -0.391310 1 Al dzz 4 -0.234168 1 Al s
26 -0.087760 1 Al dxx 29 -0.084361 1 Al dyy
31 -0.084361 1 Al dzz 3 -0.068689 1 Al s
Vector 11 Occ=0.000000D+00 E= 5.960504D-02
MO Center= 4.6D-18, 3.7D-14, 3.0D-14, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.327484 1 Al py 24 -2.961995 1 Al py
16 2.655107 1 Al pz 25 -2.363471 1 Al pz
18 -0.158727 1 Al py 19 -0.126654 1 Al pz
11 0.061441 1 Al py 12 0.049026 1 Al pz
8 0.036800 1 Al py 9 0.029364 1 Al pz
Vector 12 Occ=0.000000D+00 E= 5.960512D-02
MO Center= -1.8D-16, -2.4D-15, 3.2D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.327486 1 Al pz 25 -2.961997 1 Al pz
15 -2.655108 1 Al py 24 2.363473 1 Al py
19 -0.158727 1 Al pz 18 0.126654 1 Al py
12 0.061441 1 Al pz 11 -0.049026 1 Al py
9 0.036800 1 Al pz 8 -0.029364 1 Al py
Vector 13 Occ=0.000000D+00 E= 6.435682D-02
MO Center= 4.3D-14, -2.3D-17, -2.1D-17, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.323114 1 Al px 23 -3.878373 1 Al px
17 -0.201762 1 Al px 10 0.077802 1 Al px
7 0.046525 1 Al px 20 0.033502 1 Al px
Vector 14 Occ=0.000000D+00 E= 2.312640D-01
MO Center= 5.1D-16, -9.0D-13, -7.2D-13, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.520428 1 Al py 25 4.438371 1 Al pz
15 -4.303393 1 Al py 16 -3.459886 1 Al pz
21 -1.414890 1 Al py 22 -1.137558 1 Al pz
11 0.083744 1 Al py 18 -0.068046 1 Al py
12 0.067330 1 Al pz 8 0.059947 1 Al py
Vector 15 Occ=0.000000D+00 E= 2.312641D-01
MO Center= 2.0D-16, 3.4D-13, -4.3D-13, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 5.520428 1 Al pz 24 -4.438371 1 Al py
16 -4.303392 1 Al pz 15 3.459886 1 Al py
22 -1.414890 1 Al pz 21 1.137558 1 Al py
12 0.083744 1 Al pz 19 -0.068046 1 Al pz
11 -0.067330 1 Al py 9 0.059947 1 Al pz
Vector 16 Occ=0.000000D+00 E= 2.359653D-01
MO Center= -1.9D-12, 5.5D-13, 1.2D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.461578 1 Al s 13 -3.621943 1 Al s
5 -2.481788 1 Al s 32 -1.597394 1 Al dxx
35 -1.598063 1 Al dyy 37 -1.598063 1 Al dzz
29 -0.321318 1 Al dyy 31 -0.321318 1 Al dzz
26 -0.314697 1 Al dxx 4 -0.211118 1 Al s
Vector 17 Occ=0.000000D+00 E= 2.383237D-01
MO Center= 1.9D-12, 6.3D-16, 2.0D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 7.049374 1 Al px 14 -5.477799 1 Al px
20 -1.826419 1 Al px 10 0.107376 1 Al px
17 -0.083374 1 Al px 7 0.077069 1 Al px
Vector 18 Occ=0.000000D+00 E= 2.476419D-01
MO Center= -9.8D-19, 3.1D-15, -4.9D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.657592 1 Al dyz 30 0.151188 1 Al dyz
Vector 19 Occ=0.000000D+00 E= 2.483739D-01
MO Center= 2.8D-19, 9.1D-16, -2.1D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.828764 1 Al dyy 37 -0.828763 1 Al dzz
29 0.075655 1 Al dyy 31 -0.075655 1 Al dzz
Vector 20 Occ=0.000000D+00 E= 2.530003D-01
MO Center= 8.6D-16, -1.0D-15, -8.6D-16, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.283198 1 Al dxy 34 1.052801 1 Al dxz
27 0.113616 1 Al dxy 28 0.093216 1 Al dxz
Vector 21 Occ=0.000000D+00 E= 2.530004D-01
MO Center= -3.1D-17, 9.8D-16, -1.2D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.283198 1 Al dxz 33 -1.052801 1 Al dxy
28 0.113616 1 Al dxz 27 -0.093216 1 Al dxy
Vector 22 Occ=0.000000D+00 E= 2.546387D-01
MO Center= -1.2D-15, -1.1D-15, 1.2D-15, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.966682 1 Al dxx 35 -0.471131 1 Al dyy
37 -0.471133 1 Al dzz 26 0.085553 1 Al dxx
29 -0.040799 1 Al dyy 31 -0.040800 1 Al dzz
6 -0.028509 1 Al s
Vector 23 Occ=0.000000D+00 E= 7.256360D-01
MO Center= -6.3D-14, -4.0D-14, -5.9D-14, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.096789 1 Al s 32 -3.605097 1 Al dxx
35 -3.613851 1 Al dyy 37 -3.613851 1 Al dzz
13 -2.614572 1 Al s 5 1.878235 1 Al s
4 -1.585017 1 Al s 26 -0.871644 1 Al dxx
29 -0.858778 1 Al dyy 31 -0.858778 1 Al dzz
Vector 24 Occ=0.000000D+00 E= 7.952485D-01
MO Center= 3.0D-16, 5.8D-14, 4.5D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.610203 1 Al py 25 2.918665 1 Al pz
15 -2.519050 1 Al py 21 -2.278184 1 Al py
16 -2.036524 1 Al pz 22 -1.841795 1 Al pz
18 1.541297 1 Al py 19 1.246060 1 Al pz
11 -0.248838 1 Al py 12 -0.201172 1 Al pz
Vector 25 Occ=0.000000D+00 E= 7.952487D-01
MO Center= 3.0D-17, -1.2D-14, 1.4D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.610203 1 Al pz 24 -2.918665 1 Al py
16 -2.519050 1 Al pz 22 -2.278184 1 Al pz
15 2.036524 1 Al py 21 1.841795 1 Al py
19 1.541297 1 Al pz 18 -1.246060 1 Al py
12 -0.248838 1 Al pz 11 0.201173 1 Al py
Vector 26 Occ=0.000000D+00 E= 8.038566D-01
MO Center= 7.1D-14, -6.5D-17, 7.0D-16, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.621957 1 Al px 14 -3.223202 1 Al px
20 -2.921561 1 Al px 17 1.983222 1 Al px
10 -0.320603 1 Al px 7 -0.167242 1 Al px
Vector 27 Occ=0.000000D+00 E= 1.283385D+00
MO Center= -2.5D-20, -3.5D-16, 5.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.942483 1 Al dyz 36 -1.023957 1 Al dyz
Vector 28 Occ=0.000000D+00 E= 1.283660D+00
MO Center= 1.7D-19, -6.4D-16, 9.5D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.971238 1 Al dyy 31 -0.971236 1 Al dzz
35 -0.512031 1 Al dyy 37 0.512030 1 Al dzz
Vector 29 Occ=0.000000D+00 E= 1.291565D+00
MO Center= -1.3D-15, -3.8D-16, -3.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.519280 1 Al dxy 28 1.210903 1 Al dxz
33 -0.797915 1 Al dxy 34 -0.635958 1 Al dxz
Vector 30 Occ=0.000000D+00 E= 1.291565D+00
MO Center= 7.7D-17, 5.7D-17, -7.1D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.519281 1 Al dxz 27 -1.210904 1 Al dxy
34 -0.797915 1 Al dxz 33 0.635958 1 Al dxy
Vector 31 Occ=0.000000D+00 E= 1.294639D+00
MO Center= -3.8D-16, 1.3D-16, 2.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.102821 1 Al dxx 32 -0.629353 1 Al dxx
29 -0.579669 1 Al dyy 31 -0.579672 1 Al dzz
35 0.253520 1 Al dyy 37 0.253522 1 Al dzz
6 0.084999 1 Al s 5 0.065494 1 Al s
4 -0.026417 1 Al s
Vector 32 Occ=0.000000D+00 E= 1.881487D+00
MO Center= 2.6D-15, 2.4D-15, 7.6D-16, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.172820 1 Al s 6 6.989959 1 Al s
32 -3.693648 1 Al dxx 35 -3.697832 1 Al dyy
37 -3.697832 1 Al dzz 4 -2.818858 1 Al s
26 -2.720481 1 Al dxx 29 -2.712200 1 Al dyy
31 -2.712200 1 Al dzz 13 -1.587466 1 Al s
Vector 33 Occ=0.000000D+00 E= 6.328123D+00
MO Center= 5.2D-16, 1.9D-16, -3.6D-16, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.709765 1 Al s 6 2.928418 1 Al s
3 -2.637368 1 Al s 26 -2.002735 1 Al dxx
29 -2.002847 1 Al dyy 31 -2.002847 1 Al dzz
32 -1.692598 1 Al dxx 35 -1.692317 1 Al dyy
37 -1.692317 1 Al dzz 4 1.553863 1 Al s
Vector 34 Occ=0.000000D+00 E= 8.017914D+00
MO Center= -1.6D-17, 4.2D-16, 2.8D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.005024 1 Al py 8 -0.908739 1 Al py
24 -0.910001 1 Al py 12 0.791546 1 Al pz
9 -0.715714 1 Al pz 18 -0.717281 1 Al py
25 -0.716707 1 Al pz 15 0.637331 1 Al py
21 0.639961 1 Al py 19 -0.564923 1 Al pz
Vector 35 Occ=0.000000D+00 E= 8.017914D+00
MO Center= 1.4D-17, -4.9D-16, 5.8D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.005024 1 Al pz 9 -0.908739 1 Al pz
25 -0.910001 1 Al pz 11 -0.791546 1 Al py
8 0.715714 1 Al py 19 -0.717281 1 Al pz
24 0.716707 1 Al py 16 0.637331 1 Al pz
22 0.639961 1 Al pz 18 0.564923 1 Al py
Vector 36 Occ=0.000000D+00 E= 8.026382D+00
MO Center= -1.0D-16, -2.7D-17, 3.7D-17, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.279405 1 Al px 7 -1.156676 1 Al px
23 -1.157911 1 Al px 17 -0.913003 1 Al px
14 0.810918 1 Al px 20 0.814401 1 Al px
Vector 37 Occ=0.000000D+00 E= 1.228589D+02
MO Center= 6.7D-19, 1.1D-18, -5.8D-18, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.878021 1 Al s 1 -1.562582 1 Al s
3 -1.390803 1 Al s 5 0.947296 1 Al s
4 0.667088 1 Al s 6 0.582926 1 Al s
26 -0.425765 1 Al dxx 29 -0.425770 1 Al dyy
31 -0.425770 1 Al dzz 32 -0.336070 1 Al dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 8 7 10
overlap 1.000 1.000 0.999 0.999 1.000 0.996 0.989 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 17 22 21 20 16 15 14
overlap 0.989 1.000 1.000 0.997 0.972 0.999 0.999 0.975 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 18 19 23 26 25 24 31 29 30 27
overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 0.905 0.905 1.000
alpha 31 32 33 34 35 36 37
beta 28 32 33 36 35 34 37
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7571 (Exact = 0.7500)
Task times cpu: 10.4s wall: 12.2s
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-pbe0-134405.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 7 is plotted
max element 0.128994873710526
Task times cpu: 0.5s wall: 0.7s
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-pbe0-134405.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 8 is plotted
max element 0.113034871226865
Task times cpu: 0.5s wall: 0.7s
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-pbe0-134405.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 6 is plotted
max element 1.65964105955383
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-pbe0-134405.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 7 is plotted
max element 0.114879707577956
Task times cpu: 0.5s wall: 0.8s
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: 1743 1743 3503 3802 819 0 0 347
number of processes/call 4.00e+13 2.11e+13 1.29e+14 0.00e+00 0.00e+00
bytes total: 2.70e+07 1.24e+07 8.83e+06 0.00e+00 0.00e+00 2.78e+03
bytes remote: 2.93e+06 1.56e+06 2.19e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 689976 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 57
current total bytes 0 0
maximum total bytes 80152 29268504
maximum total K-bytes 81 29269
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, 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. Cauët, 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. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, 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,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
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: 36.3s wall: 49.7s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (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, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.