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=66615
bylaska@archive.emsl.pnl.gov:chemdb2/12/86/tifany-134282.out00-964409-2021-11-20-16:22:47
argument 1 = /people/bylaska/Work/SNWC/tifany-134282-perm/tifany-134282.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-134282-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-134282-perm
######################### START NWCHEM INPUT DECK - NWJOB 678647 ########################
#
# queue_nwchem_JobId: 61994f6fdf2c3f343ef8f1ee
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-134282.nw
#nwchem_output tifany-134282.out00
#nwchem_done tifany-134282.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-134282-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 134282 ########################
#
# NWChemJobId: 61994bb04c84cc37a32a2177
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 20 11:25:30 2021
# - adding tag osmiles:[F]:osmiles to input deck.
#
# - pubchem_synonyms = ['HYDROFLUORIC ACID', 'Hydrogen fluoride', '7664-39-3', 'Fluorhydric acid', 'fluorane', 'Hydrofluoride', 'Fluorwasserstoff', 'Hydrogen-fluoride', 'UNII-RGL5YE86CZ', 'CHEBI:29228', 'RGL5YE86CZ', 'Hydrogen fluoride, anhydrous', 'Rubi
#
# - queue_number = 134282
# - mformula = F1
# - name = [F]
# - smiles = [F]
# - csmiles = [F]
# - InChI = InChI=1S/F
# - InChIKey = YCKRFDGAMUMZLT-UHFFFAOYSA-N
# - pubchem_cid = 14917
# - pubchem_smiles = F
# - pubchem_iupac = fluorane
# - pubchem_synonym0 = HYDROFLUORIC ACID
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = lda
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = lda
# - 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
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
# .
# F
#
#
#
#
#
title "swnc: ovcb theory=dft xc=lda formula=F1 charge=0 mult=2"
#
#vtag= osmiles:[F]:osmiles
echo
start dft-lda-134282
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
F 0.000000 0.000000 0.000000
end
basis "ao basis" cartesian print
F library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 2
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 1.280000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-lda-134282.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
5
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-lda-134282.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
6
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-lda-134282.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
4
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-lda-134282.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
5
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 134282 ########################
# queue_name: nwchem :queue_name
# label:tifany-134282.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-134282 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-134282:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 678647 ########################
================================================================================
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 = node423.local
program = /scratch/nwchem
date = Sat Nov 20 12:20:28 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-134282-perm/tifany-134282.nw
prefix = dft-lda-134282.
data base = /people/bylaska/Work/SNWC/tifany-134282-perm/dft-lda-134282.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-134282-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-134282-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=lda formula=F1 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 F 9.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
F 18.998400
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
F 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)
-----
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=lda formula=F1 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 F 9.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
F 18.998400
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=lda formula=F1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
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: 29
number of shells: 11
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 5.0 434
Grid pruning is: on
Number of quadrature shells: 49
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: -99.40787333
Non-variational initial energy
------------------------------
Total energy = -99.049721
1-e energy = -139.224119
2-e energy = 40.174398
HOMO = -0.593114
LUMO = 0.215005
Time after variat. SCF: 2.8
Time prior to 1st pass: 2.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257664
Stack Space remaining (MW): 62.26 62258844
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -99.0839190852 -9.91D+01 3.16D-03 2.23D-01 3.5
2.39D-02 1.57D-01
d= 0,ls=0.5,diis 2 -99.0904290201 -6.51D-03 1.85D-03 5.32D-02 3.9
1.41D-03 1.74D-02
d= 0,ls=0.5,diis 3 -99.0987303359 -8.30D-03 7.29D-04 5.47D-03 4.4
3.81D-04 1.80D-03
d= 0,ls=0.5,diis 4 -99.0997186961 -9.88D-04 2.42D-04 2.60D-04 4.9
7.60D-05 7.30D-05
d= 0,ls=0.5,diis 5 -99.0998065007 -8.78D-05 1.08D-04 2.69D-05 5.5
3.60D-05 7.48D-06
Resetting Diis
d= 0,ls=0.5,diis 6 -99.0998211456 -1.46D-05 5.17D-05 4.21D-06 6.1
1.45D-05 3.43D-07
d= 0,ls=0.5,diis 7 -99.0998237507 -2.61D-06 2.32D-05 7.25D-07 6.7
5.53D-06 3.47D-08
d= 0,ls=0.5,diis 8 -99.0998242320 -4.81D-07 1.09D-05 1.54D-07 7.2
3.16D-06 1.20D-08
d= 0,ls=0.5,diis 9 -99.0998243257 -9.37D-08 4.86D-06 5.27D-08 7.7
1.11D-06 1.95D-08
Total DFT energy = -99.099824349934
One electron energy = -138.977198046661
Coulomb energy = 49.541822369618
Exchange-Corr. energy = -9.664448672891
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999979658
Total iterative time = 5.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.420455D+01
MO Center= -8.0D-18, 9.0D-18, 8.1D-19, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.542817 1 F s 2 0.469552 1 F s
6 0.031261 1 F s
Vector 2 Occ=1.000000D+00 E=-1.117356D+00
MO Center= 4.0D-17, 2.0D-17, -6.8D-16, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.629645 1 F s 10 0.417247 1 F s
2 -0.205056 1 F s 1 -0.132718 1 F s
27 0.032877 1 F dyy
Vector 3 Occ=1.000000D+00 E=-4.970953D-01
MO Center= 4.4D-18, -1.3D-16, -2.0D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.445803 1 F py 12 0.348757 1 F py
4 0.314469 1 F py 9 -0.158645 1 F pz
13 -0.124110 1 F pz 5 -0.111908 1 F pz
7 0.099557 1 F px 11 0.077884 1 F px
3 0.070227 1 F px 16 0.035831 1 F py
Vector 4 Occ=1.000000D+00 E=-4.174242D-01
MO Center= -5.5D-16, 1.8D-16, -4.0D-16, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.419089 1 F px 11 0.349445 1 F px
3 0.299500 1 F px 9 0.206940 1 F pz
13 0.172550 1 F pz 5 0.147888 1 F pz
15 0.055254 1 F px 17 0.027283 1 F pz
Vector 5 Occ=1.000000D+00 E=-4.174231D-01
MO Center= 1.6D-16, 2.7D-16, 4.4D-17, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.390471 1 F pz 13 0.325567 1 F pz
5 0.279047 1 F pz 7 -0.184236 1 F px
8 0.180098 1 F py 11 -0.153612 1 F px
12 0.150162 1 F py 3 -0.131663 1 F px
4 0.128705 1 F py 17 0.051558 1 F pz
Vector 6 Occ=0.000000D+00 E= 9.148099D-02
MO Center= 3.9D-15, 7.8D-15, -7.5D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.685165 1 F s 10 -1.354650 1 F s
24 0.119935 1 F dxx 29 0.119855 1 F dzz
27 0.118944 1 F dyy 6 -0.087191 1 F s
2 0.080349 1 F s 1 0.040906 1 F s
Vector 7 Occ=0.000000D+00 E= 1.743917D-01
MO Center= -2.2D-15, -9.8D-15, 3.5D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.107301 1 F py 17 -0.394047 1 F pz
12 -0.349783 1 F py 15 0.247282 1 F px
8 -0.135331 1 F py 13 0.124475 1 F pz
4 -0.120623 1 F py 11 -0.078114 1 F px
9 0.048159 1 F pz 5 0.042925 1 F pz
Vector 8 Occ=0.000000D+00 E= 1.839494D-01
MO Center= -2.8D-15, 2.8D-15, 6.0D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.012469 1 F pz 15 -0.478573 1 F px
16 0.467175 1 F py 13 -0.348129 1 F pz
11 0.164553 1 F px 12 -0.160634 1 F py
9 -0.123649 1 F pz 5 -0.113573 1 F pz
7 0.058446 1 F px 8 -0.057054 1 F py
Vector 9 Occ=0.000000D+00 E= 1.839506D-01
MO Center= 2.1D-15, -1.0D-16, 1.1D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.086711 1 F px 17 0.537402 1 F pz
11 -0.373628 1 F px 13 -0.184767 1 F pz
7 -0.132684 1 F px 3 -0.121878 1 F px
9 -0.065615 1 F pz 5 -0.060271 1 F pz
16 -0.051443 1 F py
Vector 10 Occ=0.000000D+00 E= 9.921108D-01
MO Center= 1.5D-14, 1.2D-14, -4.0D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.828249 1 F s 6 -1.845063 1 F s
14 -1.646271 1 F s 24 -0.835097 1 F dxx
29 -0.834655 1 F dzz 27 -0.829618 1 F dyy
1 0.083028 1 F s 2 0.068925 1 F s
21 -0.066771 1 F dyy 23 -0.061609 1 F dzz
Vector 11 Occ=0.000000D+00 E= 1.114520D+00
MO Center= -3.6D-15, -1.5D-14, 5.1D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.529515 1 F py 16 -0.795682 1 F py
8 -0.700709 1 F py 13 -0.544297 1 F pz
11 0.341571 1 F px 17 0.283154 1 F pz
4 -0.248672 1 F py 9 0.249356 1 F pz
15 -0.177692 1 F px 7 -0.156482 1 F px
Vector 12 Occ=0.000000D+00 E= 1.155781D+00
MO Center= -1.1D-14, 4.0D-16, -5.8D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.478817 1 F px 15 -0.757521 1 F px
13 0.728442 1 F pz 7 -0.693473 1 F px
17 -0.373143 1 F pz 9 -0.341594 1 F pz
3 -0.244258 1 F px 5 -0.120318 1 F pz
12 -0.071024 1 F py 16 0.036382 1 F py
Vector 13 Occ=0.000000D+00 E= 1.155781D+00
MO Center= -2.0D-15, 1.7D-15, 3.7D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.378001 1 F pz 17 -0.705878 1 F pz
9 -0.646197 1 F pz 11 -0.648277 1 F px
12 0.635152 1 F py 15 0.332078 1 F px
16 -0.325355 1 F py 7 0.304002 1 F px
8 -0.297847 1 F py 5 -0.227607 1 F pz
Vector 14 Occ=0.000000D+00 E= 1.814464D+00
MO Center= -3.8D-17, -2.1D-16, 2.5D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.901957 1 F dyz 27 -0.789335 1 F dyy
25 -0.566019 1 F dxy 24 0.414752 1 F dxx
29 0.317463 1 F dzz 26 0.201430 1 F dxz
10 0.065058 1 F s
Vector 15 Occ=0.000000D+00 E= 1.828930D+00
MO Center= 2.4D-16, 1.5D-16, 4.3D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.406791 1 F dxy 28 0.727805 1 F dyz
26 -0.348739 1 F dxz 24 0.317505 1 F dxx
29 -0.250515 1 F dzz 27 -0.066990 1 F dyy
Vector 16 Occ=0.000000D+00 E= 1.828931D+00
MO Center= -7.1D-17, -8.3D-17, 1.4D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.106989 1 F dyz 27 0.611391 1 F dyy
26 0.518939 1 F dxz 25 -0.490499 1 F dxy
29 -0.471361 1 F dzz 24 -0.140029 1 F dxx
Vector 17 Occ=0.000000D+00 E= 1.875902D+00
MO Center= -4.4D-16, 2.0D-16, 2.8D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.470065 1 F dxz 28 -0.502217 1 F dyz
24 0.373507 1 F dxx 25 0.356320 1 F dxy
29 -0.244364 1 F dzz 27 -0.129143 1 F dyy
Vector 18 Occ=0.000000D+00 E= 1.875902D+00
MO Center= -2.6D-16, 2.5D-16, 5.3D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.736106 1 F dxx 29 -0.729356 1 F dzz
26 -0.615343 1 F dxz 25 -0.547751 1 F dxy
28 -0.381683 1 F dyz
Vector 19 Occ=0.000000D+00 E= 3.621299D+00
MO Center= -8.4D-16, 1.9D-16, -3.2D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.785635 1 F s 24 -1.874088 1 F dxx
27 -1.867855 1 F dyy 29 -1.873584 1 F dzz
14 -0.970479 1 F s 2 -0.421912 1 F s
6 0.134864 1 F s 1 -0.133724 1 F s
18 -0.129340 1 F dxx 23 -0.128459 1 F dzz
Vector 20 Occ=0.000000D+00 E= 5.924729D+00
MO Center= -1.7D-16, -1.0D-15, 1.3D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.391419 1 F py 4 -1.154702 1 F py
12 -0.791787 1 F py 9 -0.495154 1 F pz
5 0.410915 1 F pz 7 0.310732 1 F px
16 0.297565 1 F py 13 0.281767 1 F pz
3 -0.257868 1 F px 11 -0.176822 1 F px
Vector 21 Occ=0.000000D+00 E= 5.998248D+00
MO Center= 6.6D-16, -1.8D-16, 1.7D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.350016 1 F px 3 -1.122528 1 F px
11 -0.764408 1 F px 9 0.666809 1 F pz
5 -0.554446 1 F pz 13 -0.377561 1 F pz
15 0.286781 1 F px 17 0.141649 1 F pz
8 -0.064193 1 F py 4 0.053376 1 F py
Vector 22 Occ=0.000000D+00 E= 5.998249D+00
MO Center= -2.2D-16, 3.8D-17, 1.1D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.257849 1 F pz 5 -1.045892 1 F pz
13 -0.712221 1 F pz 7 -0.593696 1 F px
8 0.580206 1 F py 3 0.493654 1 F px
4 -0.482437 1 F py 11 0.336163 1 F px
12 -0.328525 1 F py 17 0.267202 1 F pz
Vector 23 Occ=0.000000D+00 E= 8.703572D+00
MO Center= 2.1D-18, 1.5D-17, 9.9D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.020615 1 F dyz 21 -0.877311 1 F dyy
19 -0.640485 1 F dxy 18 0.485192 1 F dxx
28 -0.477682 1 F dyz 27 0.392873 1 F dyy
23 0.375099 1 F dzz 25 0.299768 1 F dxy
24 -0.244824 1 F dxx 20 0.227937 1 F dxz
Vector 24 Occ=0.000000D+00 E= 8.725679D+00
MO Center= 2.5D-17, -1.9D-16, 1.0D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.585664 1 F dxy 22 0.835757 1 F dyz
25 -0.741318 1 F dxy 28 -0.390727 1 F dyz
20 -0.388581 1 F dxz 18 0.357544 1 F dxx
23 -0.288695 1 F dzz 26 0.181666 1 F dxz
24 -0.167157 1 F dxx 29 0.134969 1 F dzz
Vector 25 Occ=0.000000D+00 E= 8.725680D+00
MO Center= 6.2D-17, 3.4D-16, -9.3D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.243872 1 F dyz 21 0.692301 1 F dyy
20 0.590921 1 F dxz 28 -0.581526 1 F dyz
19 -0.570736 1 F dxy 23 -0.530319 1 F dzz
27 -0.323660 1 F dyy 26 -0.276263 1 F dxz
25 0.266827 1 F dxy 29 0.247931 1 F dzz
Vector 26 Occ=0.000000D+00 E= 8.795784D+00
MO Center= -7.0D-17, -6.6D-18, -6.3D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.648341 1 F dxz 26 -0.768008 1 F dxz
19 0.726151 1 F dxy 23 0.407456 1 F dzz
25 -0.338334 1 F dxy 18 -0.312480 1 F dxx
29 -0.189845 1 F dzz 24 0.145593 1 F dxx
21 -0.094976 1 F dyy 22 -0.078113 1 F dyz
Vector 27 Occ=0.000000D+00 E= 8.795784D+00
MO Center= -1.2D-16, 6.0D-18, -5.9D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.878950 1 F dxx 23 -0.767879 1 F dzz
20 0.725674 1 F dxz 22 -0.708583 1 F dyz
24 -0.409527 1 F dxx 29 0.357777 1 F dzz
26 -0.338112 1 F dxz 28 0.330148 1 F dyz
19 -0.134330 1 F dxy 21 -0.111071 1 F dyy
Vector 28 Occ=0.000000D+00 E= 2.187012D+01
MO Center= -6.8D-17, -1.9D-17, -4.7D-17, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.682691 1 F s 10 3.776277 1 F s
18 -3.302614 1 F dxx 21 -3.300545 1 F dyy
23 -3.302447 1 F dzz 24 -2.396696 1 F dxx
27 -2.397778 1 F dyy 29 -2.396783 1 F dzz
2 -2.082191 1 F s 14 -0.644098 1 F s
Vector 29 Occ=0.000000D+00 E= 8.198336D+01
MO Center= -5.3D-17, -5.2D-18, -3.1D-18, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.988344 1 F s 2 -3.991564 1 F s
10 2.919489 1 F s 1 2.713841 1 F s
18 -1.870891 1 F dxx 21 -1.870924 1 F dyy
23 -1.870894 1 F dzz 24 -1.674273 1 F dxx
27 -1.674317 1 F dyy 29 -1.674277 1 F dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.417290D+01
MO Center= 3.7D-18, 4.7D-18, 4.4D-19, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.543423 1 F s 2 0.469884 1 F s
6 0.028508 1 F s
Vector 2 Occ=1.000000D+00 E=-1.050968D+00
MO Center= 1.0D-15, 3.7D-16, 2.1D-15, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.614452 1 F s 10 0.431118 1 F s
2 -0.202400 1 F s 1 -0.131074 1 F s
Vector 3 Occ=1.000000D+00 E=-3.810601D-01
MO Center= 1.0D-15, -8.1D-16, -2.0D-15, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.385981 1 F pz 13 0.334673 1 F pz
5 0.275922 1 F pz 8 0.176343 1 F py
7 -0.174581 1 F px 12 0.152902 1 F py
11 -0.151374 1 F px 4 0.126061 1 F py
3 -0.124801 1 F px 17 0.063475 1 F pz
Vector 4 Occ=1.000000D+00 E=-3.810593D-01
MO Center= -2.8D-15, 3.4D-16, -1.5D-15, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.413703 1 F px 11 0.358709 1 F px
3 0.295739 1 F px 9 0.197258 1 F pz
13 0.171037 1 F pz 5 0.141012 1 F pz
15 0.068049 1 F px 17 0.032447 1 F pz
Vector 5 Occ=0.000000D+00 E=-3.790725D-01
MO Center= 1.3D-16, -3.4D-17, -2.2D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.423254 1 F py 12 0.369689 1 F py
4 0.299205 1 F py 9 -0.150620 1 F pz
13 -0.131558 1 F pz 5 -0.106476 1 F pz
7 0.094521 1 F px 11 0.082559 1 F px
16 0.068975 1 F py 3 0.066818 1 F px
Vector 6 Occ=0.000000D+00 E= 9.968585D-02
MO Center= 1.7D-15, 1.0D-14, 1.5D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.703410 1 F s 10 -1.409901 1 F s
24 0.126332 1 F dxx 27 0.126084 1 F dyy
29 0.126312 1 F dzz 2 0.080919 1 F s
6 -0.071541 1 F s 1 0.040984 1 F s
Vector 7 Occ=0.000000D+00 E= 1.882234D-01
MO Center= -7.0D-15, 3.2D-16, -3.5D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.089116 1 F px 17 0.544790 1 F pz
11 -0.390530 1 F px 13 -0.195349 1 F pz
7 -0.134930 1 F px 3 -0.124373 1 F px
9 -0.067494 1 F pz 5 -0.062213 1 F pz
16 -0.049347 1 F py
Vector 8 Occ=0.000000D+00 E= 1.882236D-01
MO Center= 5.9D-15, -5.8D-15, -1.2D-14, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.014258 1 F pz 15 -0.486073 1 F px
16 0.469490 1 F py 13 -0.363683 1 F pz
11 0.174292 1 F px 12 -0.168345 1 F py
9 -0.125650 1 F pz 5 -0.115820 1 F pz
7 0.060217 1 F px 8 -0.058162 1 F py
Vector 9 Occ=0.000000D+00 E= 1.914334D-01
MO Center= -1.1D-15, -5.1D-15, 1.8D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.124614 1 F py 12 -0.405281 1 F py
17 -0.400213 1 F pz 15 0.251147 1 F px
13 0.144226 1 F pz 8 -0.139447 1 F py
4 -0.127469 1 F py 11 -0.090507 1 F px
9 0.049624 1 F pz 5 0.045362 1 F pz
Vector 10 Occ=0.000000D+00 E= 1.014796D+00
MO Center= 7.2D-16, 5.2D-15, 9.6D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.840030 1 F s 6 -1.851819 1 F s
14 -1.632083 1 F s 24 -0.844649 1 F dxx
27 -0.843910 1 F dyy 29 -0.844589 1 F dzz
1 0.083736 1 F s 2 0.068816 1 F s
18 -0.063664 1 F dxx 23 -0.063630 1 F dzz
Vector 11 Occ=0.000000D+00 E= 1.174659D+00
MO Center= -3.3D-16, -3.3D-16, -1.2D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.414620 1 F pz 17 -0.719798 1 F pz
9 -0.673605 1 F pz 12 0.627786 1 F py
11 -0.556892 1 F px 16 -0.319435 1 F py
8 -0.298935 1 F py 15 0.283362 1 F px
7 0.265177 1 F px 5 -0.235502 1 F pz
Vector 12 Occ=0.000000D+00 E= 1.174659D+00
MO Center= -5.8D-16, 2.2D-16, -5.3D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.510160 1 F px 15 -0.768412 1 F px
7 -0.719100 1 F px 13 0.642672 1 F pz
17 -0.327010 1 F pz 9 -0.306024 1 F pz
3 -0.251407 1 F px 12 -0.108541 1 F py
5 -0.106990 1 F pz 16 0.055229 1 F py
Vector 13 Occ=0.000000D+00 E= 1.178591D+00
MO Center= -1.2D-15, -4.1D-15, 1.7D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.515590 1 F py 16 -0.770362 1 F py
8 -0.725477 1 F py 13 -0.539353 1 F pz
11 0.338461 1 F px 17 0.274148 1 F pz
9 0.258175 1 F pz 4 -0.252110 1 F py
15 -0.172037 1 F px 7 -0.162013 1 F px
Vector 14 Occ=0.000000D+00 E= 1.883990D+00
MO Center= 1.4D-16, -1.7D-16, -3.2D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.123273 1 F dyz 27 0.610920 1 F dyy
26 0.512646 1 F dxz 29 -0.477098 1 F dzz
25 -0.462808 1 F dxy 24 -0.133823 1 F dxx
Vector 15 Occ=0.000000D+00 E= 1.883991D+00
MO Center= -8.8D-17, -2.6D-16, 7.9D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.418718 1 F dxy 28 0.706507 1 F dyz
26 -0.359716 1 F dxz 24 0.320789 1 F dxx
29 -0.241362 1 F dzz 27 -0.079427 1 F dyy
Vector 16 Occ=0.000000D+00 E= 1.888271D+00
MO Center= 2.9D-17, -1.1D-16, -2.9D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.903978 1 F dyz 27 -0.777317 1 F dyy
25 -0.567282 1 F dxy 24 0.429423 1 F dxx
29 0.331945 1 F dzz 26 0.201841 1 F dxz
Vector 17 Occ=0.000000D+00 E= 1.891665D+00
MO Center= 6.8D-16, -1.6D-17, 3.8D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.452038 1 F dxz 25 0.644262 1 F dxy
29 0.368534 1 F dzz 24 -0.285558 1 F dxx
27 -0.082976 1 F dyy 28 -0.061965 1 F dyz
Vector 18 Occ=0.000000D+00 E= 1.891665D+00
MO Center= -4.4D-16, 1.5D-16, 1.5D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.775041 1 F dxx 29 -0.675717 1 F dzz
26 0.659195 1 F dxz 28 -0.628121 1 F dyz
25 -0.111591 1 F dxy 27 -0.099324 1 F dyy
Vector 19 Occ=0.000000D+00 E= 3.668578D+00
MO Center= -3.8D-18, 2.7D-16, -1.1D-16, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.758425 1 F s 24 -1.868924 1 F dxx
27 -1.865051 1 F dyy 29 -1.868611 1 F dzz
14 -0.962840 1 F s 2 -0.424065 1 F s
6 0.154107 1 F s 1 -0.134433 1 F s
21 -0.127564 1 F dyy 18 -0.126044 1 F dxx
Vector 20 Occ=0.000000D+00 E= 6.036764D+00
MO Center= -9.3D-18, 4.8D-17, 3.4D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.271938 1 F pz 5 -1.060188 1 F pz
13 -0.718428 1 F pz 8 0.577522 1 F py
7 -0.559169 1 F px 4 -0.481377 1 F py
3 0.466079 1 F px 12 -0.326201 1 F py
11 0.315835 1 F px 17 0.269364 1 F pz
Vector 21 Occ=0.000000D+00 E= 6.036765D+00
MO Center= -3.2D-16, 1.1D-17, -9.8D-17, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.362126 1 F px 3 -1.135362 1 F px
11 -0.769369 1 F px 9 0.634422 1 F pz
5 -0.528805 1 F pz 13 -0.358340 1 F pz
15 0.288464 1 F px 17 0.134355 1 F pz
8 -0.078417 1 F py 4 0.065362 1 F py
Vector 22 Occ=0.000000D+00 E= 6.044005D+00
MO Center= -4.2D-17, -5.3D-16, 2.2D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.385343 1 F py 4 -1.157270 1 F py
12 -0.782542 1 F py 9 -0.493006 1 F pz
5 0.411841 1 F pz 7 0.309375 1 F px
16 0.293390 1 F py 13 0.278485 1 F pz
3 -0.258442 1 F px 11 -0.174758 1 F px
Vector 23 Occ=0.000000D+00 E= 8.832754D+00
MO Center= 4.5D-17, -7.8D-17, -1.9D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.626747 1 F dxz 26 -0.756215 1 F dxz
19 0.729699 1 F dxy 23 0.429443 1 F dzz
18 -0.337714 1 F dxx 25 -0.339211 1 F dxy
29 -0.199633 1 F dzz 24 0.156991 1 F dxx
21 -0.091729 1 F dyy 22 -0.057707 1 F dyz
Vector 24 Occ=0.000000D+00 E= 8.832754D+00
MO Center= 8.4D-17, 1.1D-19, 5.3D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.869581 1 F dxx 20 0.772909 1 F dxz
23 -0.755832 1 F dzz 22 -0.710533 1 F dyz
24 -0.404237 1 F dxx 26 -0.359297 1 F dxz
29 0.351359 1 F dzz 28 0.330301 1 F dyz
19 -0.113313 1 F dxy 21 -0.113749 1 F dyy
Vector 25 Occ=0.000000D+00 E= 8.835233D+00
MO Center= -4.1D-17, -2.4D-16, 5.1D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.344095 1 F dyz 21 0.677013 1 F dyy
28 -0.624657 1 F dyz 23 -0.564046 1 F dzz
20 0.533948 1 F dxz 19 -0.354504 1 F dxy
27 -0.314636 1 F dyy 29 0.262136 1 F dzz
26 -0.248148 1 F dxz 25 0.164753 1 F dxy
Vector 26 Occ=0.000000D+00 E= 8.835234D+00
MO Center= 1.2D-16, -3.8D-16, 2.0D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.647613 1 F dxy 25 -0.765714 1 F dxy
22 0.662712 1 F dyz 20 -0.463781 1 F dxz
18 0.375914 1 F dxx 28 -0.307990 1 F dyz
23 -0.215502 1 F dzz 26 0.215538 1 F dxz
24 -0.174703 1 F dxx 21 -0.160413 1 F dyy
Vector 27 Occ=0.000000D+00 E= 8.847959D+00
MO Center= -4.5D-17, -3.0D-17, 3.0D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.020741 1 F dyz 21 -0.872440 1 F dyy
19 -0.640528 1 F dxy 18 0.490175 1 F dxx
28 -0.474099 1 F dyz 27 0.406130 1 F dyy
23 0.380048 1 F dzz 25 0.297503 1 F dxy
20 0.228000 1 F dxz 24 -0.226757 1 F dxx
Vector 28 Occ=0.000000D+00 E= 2.193184D+01
MO Center= -2.6D-18, 1.2D-17, -5.6D-18, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.682485 1 F s 10 3.774885 1 F s
18 -3.302087 1 F dxx 21 -3.301735 1 F dyy
23 -3.302059 1 F dzz 24 -2.396386 1 F dxx
27 -2.396646 1 F dyy 29 -2.396407 1 F dzz
2 -2.082054 1 F s 14 -0.643821 1 F s
Vector 29 Occ=0.000000D+00 E= 8.201257D+01
MO Center= -1.1D-18, 8.7D-18, 4.1D-18, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.987869 1 F s 2 -3.991507 1 F s
10 2.918913 1 F s 1 2.713734 1 F s
18 -1.870664 1 F dxx 21 -1.870661 1 F dyy
23 -1.870664 1 F dzz 24 -1.674028 1 F dxx
27 -1.674039 1 F dyy 29 -1.674029 1 F dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 5 4 3 6 9 8 7 10
overlap 1.000 1.000 0.998 1.000 1.000 1.000 0.999 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 12 11 16 15 14 18 17 19 22
overlap 0.999 0.998 0.998 1.000 1.000 1.000 0.733 0.733 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29
beta 21 20 27 26 25 23 24 28 29
overlap 1.000 1.000 1.000 0.991 0.991 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7513 (Exact = 0.7500)
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
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: 29
number of shells: 11
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 5.0 434
Grid pruning is: on
Number of quadrature shells: 49
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=lda formula=F1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.03 |
----------------------------------------
| WALL | 0.01 | 0.03 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -99.09982435 0.0D+00 0.00000 0.00000 0.00000 0.00000 9.3
ok ok ok ok
Warning ... line search gradient +ve 1.00000000000000
0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=F1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
The DFT is already converged
Total DFT energy = -99.099824349934
Line search:
step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -99.099824 mode=accept
new step=-1.00 predicted energy= -99.099824
--------
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 F 9.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
F 18.998400
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=lda formula=F1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
The DFT is already converged
Total DFT energy = -99.099824349934
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 9
Alpha electrons : 5
Beta electrons : 4
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: 29
number of shells: 11
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 5.0 434
Grid pruning is: on
Number of quadrature shells: 49
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=lda formula=F1 charge=0 mult=2
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.03 |
----------------------------------------
| WALL | 0.01 | 0.03 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -99.09982435 0.0D+00 0.00000 0.00000 0.00000 0.00000 11.1
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -99.09982435 0.0D+00 0.00000 0.00000 0.00000 0.00000 11.1
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 F 9.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
F 18.998400
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: 7.6s wall: 9.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=F1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
The DFT is already converged
Total DFT energy = -99.099824349934
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-134282-perm/dft-lda-134282.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 11.8 date: Sat Nov 20 12:20:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=F1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 12.8
Time prior to 1st pass: 12.8
Total DFT energy = -99.099824355522
One electron energy = -138.976955930529
Coulomb energy = 49.541544073377
Exchange-Corr. energy = -9.664412498370
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999979648
Total iterative time = 1.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7513 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.010000 0.000000 0.000000 -0.000000 -0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 15.3 date: Sat Nov 20 12:20:43 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=F1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 16.1
Time prior to 1st pass: 16.1
Total DFT energy = -99.099824355521
One electron energy = -138.976955930529
Coulomb energy = 49.541544073377
Exchange-Corr. energy = -9.664412498370
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999979648
Total iterative time = 1.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7513 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F -0.010000 0.000000 0.000000 0.000000 -0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 18.6 date: Sat Nov 20 12:20:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=F1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 19.4
Time prior to 1st pass: 19.4
Total DFT energy = -99.099824355521
One electron energy = -138.976955930529
Coulomb energy = 49.541544073377
Exchange-Corr. energy = -9.664412498370
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999979648
Total iterative time = 1.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7513 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 0.010000 0.000000 0.000000 -0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 21.8 date: Sat Nov 20 12:20:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=F1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 22.7
Time prior to 1st pass: 22.7
Total DFT energy = -99.099824355522
One electron energy = -138.976955930529
Coulomb energy = 49.541544073377
Exchange-Corr. energy = -9.664412498370
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999979648
Total iterative time = 1.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7513 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 -0.010000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 25.2 date: Sat Nov 20 12:20:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=F1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 26.0
Time prior to 1st pass: 26.0
Total DFT energy = -99.099824355521
One electron energy = -138.976955930529
Coulomb energy = 49.541544073377
Exchange-Corr. energy = -9.664412498370
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999979648
Total iterative time = 1.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7513 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 0.000000 0.000000 0.010000 -0.000000 -0.000000 -0.000000
atom: 1 xyz: 3(-) wall time: 28.5 date: Sat Nov 20 12:20:56 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=F1 charge=0 mult=2
Caching 1-el integrals
Time after variat. SCF: 29.4
Time prior to 1st pass: 29.4
Total DFT energy = -99.099824355522
One electron energy = -138.976955930529
Coulomb energy = 49.541544073377
Exchange-Corr. energy = -9.664412498370
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 8.999999979648
Total iterative time = 1.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7513 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 F 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-134282-perm/dft-lda-134282.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-134282-perm/dft-lda-134282.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
--------------------------------------------------------------------------
F 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 1.8998400D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 -9.29650D-27
2 -1.96619D-27 -1.65625D-26
3 -2.69046D-27 -5.30544D-27 -1.95889D-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 = 34.752 cal/mol-K
- Translational = 34.752 cal/mol-K (mol. weight = 18.9984)
- 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: 17.7s wall: 20.8s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=lda formula=F1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 9.000 1.280
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 1.280
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 = 20.589 angstrom**2
molecular volume = 8.785 angstrom**3
G(cav/disp) = 0.963 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 : 9
Alpha electrons : 5
Beta electrons : 4
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: 29
number of shells: 11
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
F 0.50 49 5.0 434
Grid pruning is: on
Number of quadrature shells: 49
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=lda formula=F1 charge=0 mult=2
Time after variat. SCF: 32.9
Time prior to 1st pass: 33.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257120
Stack Space remaining (MW): 62.26 62258844
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.5,diis 1 -99.0998243499 -9.91D+01 2.27D-06 8.09D-09 33.6
7.96D-07 2.01D-09
d= 0,ls=0.5,diis 2 -99.0998243543 -4.41D-09 1.03D-06 2.86D-09 34.0
3.92D-07 1.36D-09
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256576
Stack Space remaining (MW): 62.26 62258844
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -99.1018906562 -2.07D-03 1.30D-04 8.40D-05 35.1
9.96D-05 5.88D-05
d= 0,ls=0.5,diis 2 -99.1019245128 -3.39D-05 4.65D-05 8.83D-06 35.9
2.04D-05 2.15D-06
d= 0,ls=0.5,diis 3 -99.1019273244 -2.81D-06 1.52D-05 1.83D-06 36.5
1.34D-05 2.00D-06
d= 0,ls=0.5,diis 4 -99.1019281162 -7.92D-07 6.79D-06 9.92D-08 37.2
8.34D-06 1.46D-07
Total DFT energy = -99.101928282490
One electron energy = -138.973061305004
Coulomb energy = 49.532489409307
Exchange-Corr. energy = -9.663497272083
Nuclear repulsion energy = 0.000000000000
COSMO energy = 0.002140885290
Numeric. integr. density = 8.999999979418
Total iterative time = 4.6s
COSMO solvation results
-----------------------
gas phase energy = -99.099824355437
sol phase energy = -99.101928282490
(electrostatic) solvation energy = 0.002103927053 ( 1.32 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.420617D+01
MO Center= 1.4D-18, -1.1D-18, 7.5D-19, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.542816 1 F s 2 0.469553 1 F s
6 0.031263 1 F s
Vector 2 Occ=1.000000D+00 E=-1.118086D+00
MO Center= 9.2D-16, -9.0D-16, 2.1D-16, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.629997 1 F s 10 0.416999 1 F s
2 -0.205114 1 F s 1 -0.132753 1 F s
27 0.031603 1 F dyy
Vector 3 Occ=1.000000D+00 E=-4.942306D-01
MO Center= 9.3D-17, 7.4D-16, -1.7D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.447611 1 F py 12 0.346198 1 F py
4 0.315349 1 F py 9 -0.159552 1 F pz
13 -0.123552 1 F pz 5 -0.112427 1 F pz
7 0.100140 1 F px 11 0.077554 1 F px
3 0.070564 1 F px 16 0.034325 1 F py
Vector 4 Occ=1.000000D+00 E=-4.202700D-01
MO Center= -4.7D-16, -2.0D-16, -2.1D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.430248 1 F px 11 0.360277 1 F px
3 0.307744 1 F px 9 0.178496 1 F pz
13 0.149450 1 F pz 5 0.127671 1 F pz
15 0.057464 1 F px 8 -0.032675 1 F py
12 -0.027322 1 F py
Vector 5 Occ=1.000000D+00 E=-4.201945D-01
MO Center= -6.3D-17, -1.8D-16, 2.7D-16, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.403273 1 F pz 13 0.337677 1 F pz
5 0.288449 1 F pz 8 0.178341 1 F py
7 -0.153761 1 F px 12 0.149137 1 F py
11 -0.128765 1 F px 4 0.127534 1 F py
3 -0.109983 1 F px 17 0.053862 1 F pz
Vector 6 Occ=0.000000D+00 E= 9.138977D-02
MO Center= -1.1D-15, 3.4D-15, 1.4D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.685006 1 F s 10 -1.354167 1 F s
24 0.120473 1 F dxx 29 0.120266 1 F dzz
27 0.117902 1 F dyy 6 -0.087285 1 F s
2 0.080330 1 F s 1 0.040894 1 F s
Vector 7 Occ=0.000000D+00 E= 1.802937D-01
MO Center= 2.1D-15, 4.4D-15, -3.0D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.924616 1 F py 17 -0.636319 1 F pz
15 0.434748 1 F px 12 -0.289885 1 F py
13 0.208512 1 F pz 11 -0.142997 1 F px
8 -0.109704 1 F py 4 -0.099029 1 F py
9 0.077072 1 F pz 5 0.069905 1 F pz
Vector 8 Occ=0.000000D+00 E= 1.808321D-01
MO Center= -5.4D-15, 5.1D-16, -2.9D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.060714 1 F px 17 0.578665 1 F pz
11 -0.364060 1 F px 13 -0.197903 1 F pz
7 -0.131040 1 F px 3 -0.119596 1 F px
16 -0.099278 1 F py 9 -0.071366 1 F pz
5 -0.065108 1 F pz 12 0.032560 1 F py
Vector 9 Occ=0.000000D+00 E= 1.809960D-01
MO Center= 3.8D-15, -7.4D-15, -8.2D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.853028 1 F pz 16 0.765318 1 F py
15 -0.393412 1 F px 13 -0.295428 1 F pz
12 -0.254339 1 F py 11 0.136729 1 F px
9 -0.105768 1 F pz 5 -0.096660 1 F pz
8 -0.093045 1 F py 4 -0.084650 1 F py
Vector 10 Occ=0.000000D+00 E= 9.918985D-01
MO Center= -4.4D-15, -2.2D-15, 5.5D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.828249 1 F s 6 -1.844884 1 F s
14 -1.646426 1 F s 24 -0.832429 1 F dxx
27 -0.834088 1 F dyy 29 -0.832559 1 F dzz
1 0.082997 1 F s 2 0.068884 1 F s
21 -0.066483 1 F dyy 23 -0.061726 1 F dzz
Vector 11 Occ=0.000000D+00 E= 1.121383D+00
MO Center= 1.0D-15, 4.6D-15, -1.9D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.524800 1 F py 16 -0.791067 1 F py
8 -0.697084 1 F py 13 -0.552724 1 F pz
11 0.347426 1 F px 17 0.286755 1 F pz
9 0.252860 1 F pz 4 -0.248099 1 F py
15 -0.180246 1 F px 7 -0.158950 1 F px
Vector 12 Occ=0.000000D+00 E= 1.151701D+00
MO Center= 2.3D-15, -1.9D-16, 1.0D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.518859 1 F px 15 -0.779218 1 F px
7 -0.712583 1 F px 13 0.634912 1 F pz
17 -0.325728 1 F pz 9 -0.297856 1 F pz
3 -0.250750 1 F px 12 -0.115948 1 F py
5 -0.104817 1 F pz 16 0.059484 1 F py
Vector 13 Occ=0.000000D+00 E= 1.151836D+00
MO Center= 6.7D-16, -1.8D-15, -4.7D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.420510 1 F pz 17 -0.728727 1 F pz
9 -0.666475 1 F pz 12 0.639209 1 F py
11 -0.545005 1 F px 16 -0.327912 1 F py
8 -0.299706 1 F py 15 0.279590 1 F px
7 0.255720 1 F px 5 -0.234523 1 F pz
Vector 14 Occ=0.000000D+00 E= 1.817959D+00
MO Center= 3.0D-17, -3.3D-16, 6.6D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.908788 1 F dyz 27 -0.777952 1 F dyy
25 -0.571744 1 F dxy 24 0.420128 1 F dxx
29 0.320411 1 F dzz 26 0.207026 1 F dxz
10 0.033864 1 F s
Vector 15 Occ=0.000000D+00 E= 1.830420D+00
MO Center= -3.1D-16, -2.8D-17, -6.2D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.471182 1 F dxy 28 0.506911 1 F dyz
26 -0.442307 1 F dxz 24 0.340803 1 F dxx
27 -0.183899 1 F dyy 29 -0.156791 1 F dzz
Vector 16 Occ=0.000000D+00 E= 1.830497D+00
MO Center= 2.7D-17, 2.9D-16, 2.8D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.217099 1 F dyz 27 0.592784 1 F dyy
29 -0.513734 1 F dzz 26 0.444109 1 F dxz
25 -0.210359 1 F dxy 24 -0.079409 1 F dxx
Vector 17 Occ=0.000000D+00 E= 1.871361D+00
MO Center= 6.4D-16, 2.4D-16, 1.1D-15, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.823475 1 F dxx 29 -0.765584 1 F dzz
28 -0.553061 1 F dyz 25 -0.362057 1 F dxy
27 -0.057725 1 F dyy
Vector 18 Occ=0.000000D+00 E= 1.871495D+00
MO Center= 5.6D-16, -3.9D-16, -7.5D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.592285 1 F dxz 25 0.547817 1 F dxy
28 -0.310087 1 F dyz 27 -0.116265 1 F dyy
29 0.066939 1 F dzz 24 0.049489 1 F dxx
Vector 19 Occ=0.000000D+00 E= 3.620665D+00
MO Center= -1.8D-16, -1.1D-16, 6.4D-17, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.786110 1 F s 24 -1.873746 1 F dxx
27 -1.868731 1 F dyy 29 -1.873343 1 F dzz
14 -0.970594 1 F s 2 -0.421887 1 F s
6 0.134628 1 F s 1 -0.133717 1 F s
18 -0.129233 1 F dxx 23 -0.128380 1 F dzz
Vector 20 Occ=0.000000D+00 E= 5.926558D+00
MO Center= 2.8D-18, 2.5D-16, -1.9D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.391603 1 F py 4 -1.154284 1 F py
12 -0.792374 1 F py 9 -0.495835 1 F pz
5 0.411296 1 F pz 7 0.311192 1 F px
16 0.297618 1 F py 13 0.282307 1 F pz
3 -0.258135 1 F px 11 -0.177178 1 F px
Vector 21 Occ=0.000000D+00 E= 5.995718D+00
MO Center= 2.4D-16, -1.8D-16, 1.8D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.388571 1 F px 3 -1.154733 1 F px
11 -0.786075 1 F px 9 0.575917 1 F pz
5 -0.478930 1 F pz 13 -0.326031 1 F pz
15 0.294996 1 F px 17 0.122351 1 F pz
8 -0.105320 1 F py 4 0.087580 1 F py
Vector 22 Occ=0.000000D+00 E= 5.995774D+00
MO Center= -7.1D-17, -1.6D-17, -1.6D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.301638 1 F pz 5 -1.082438 1 F pz
13 -0.736863 1 F pz 8 0.574791 1 F py
7 -0.496265 1 F px 4 -0.477973 1 F py
3 0.412694 1 F px 12 -0.325414 1 F py
11 0.280936 1 F px 17 0.276527 1 F pz
Vector 23 Occ=0.000000D+00 E= 8.703832D+00
MO Center= 2.4D-17, 6.0D-17, 1.7D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.020737 1 F dyz 21 -0.877192 1 F dyy
19 -0.640750 1 F dxy 18 0.485195 1 F dxx
28 -0.477944 1 F dyz 27 0.393035 1 F dyy
23 0.374845 1 F dzz 25 0.300019 1 F dxy
24 -0.244893 1 F dxx 20 0.228399 1 F dxz
Vector 24 Occ=0.000000D+00 E= 8.725213D+00
MO Center= -1.9D-17, 2.5D-17, -1.6D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.657607 1 F dxy 25 -0.775153 1 F dxy
22 0.621791 1 F dyz 20 -0.479516 1 F dxz
18 0.379090 1 F dxx 28 -0.290774 1 F dyz
26 0.224230 1 F dxz 23 -0.198081 1 F dzz
21 -0.181021 1 F dyy 24 -0.177282 1 F dxx
Vector 25 Occ=0.000000D+00 E= 8.725244D+00
MO Center= -1.6D-17, 1.1D-17, 5.1D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.363483 1 F dyz 21 0.672049 1 F dyy
28 -0.637611 1 F dyz 23 -0.570284 1 F dzz
20 0.519179 1 F dxz 27 -0.314251 1 F dyy
19 -0.304252 1 F dxy 29 0.266714 1 F dzz
26 -0.242777 1 F dxz 25 0.142276 1 F dxy
Vector 26 Occ=0.000000D+00 E= 8.793126D+00
MO Center= -2.7D-17, 2.9D-17, 6.4D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.931178 1 F dxx 23 -0.866194 1 F dzz
22 -0.621625 1 F dyz 24 -0.433731 1 F dxx
19 -0.406915 1 F dxy 29 0.403467 1 F dzz
28 0.289557 1 F dyz 25 0.189544 1 F dxy
21 -0.064983 1 F dyy 27 0.030272 1 F dyy
Vector 27 Occ=0.000000D+00 E= 8.793162D+00
MO Center= 3.0D-17, -6.1D-19, 1.7D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.800982 1 F dxz 26 -0.838893 1 F dxz
19 0.615836 1 F dxy 22 -0.348594 1 F dyz
25 -0.286865 1 F dxy 28 0.162381 1 F dyz
21 -0.130524 1 F dyy 23 0.075089 1 F dzz
27 0.060804 1 F dyy 18 0.055437 1 F dxx
Vector 28 Occ=0.000000D+00 E= 2.186919D+01
MO Center= -1.3D-18, -1.3D-17, -1.4D-18, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.682666 1 F s 10 3.776252 1 F s
18 -3.302608 1 F dxx 21 -3.300522 1 F dyy
23 -3.302440 1 F dzz 24 -2.396670 1 F dxx
27 -2.397795 1 F dyy 29 -2.396760 1 F dzz
2 -2.082167 1 F s 14 -0.644092 1 F s
Vector 29 Occ=0.000000D+00 E= 8.198200D+01
MO Center= 1.3D-18, -1.1D-18, -9.8D-20, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.988399 1 F s 2 -3.991578 1 F s
10 2.919523 1 F s 1 2.713842 1 F s
18 -1.870916 1 F dxx 21 -1.870938 1 F dyy
23 -1.870917 1 F dzz 24 -1.674287 1 F dxx
27 -1.674345 1 F dyy 29 -1.674292 1 F dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.417433D+01
MO Center= 4.1D-19, -9.3D-19, 7.9D-19, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.543425 1 F s 2 0.469886 1 F s
6 0.028495 1 F s
Vector 2 Occ=1.000000D+00 E=-1.051592D+00
MO Center= 3.1D-15, 2.0D-16, 1.0D-15, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.614588 1 F s 10 0.431067 1 F s
2 -0.202421 1 F s 1 -0.131088 1 F s
Vector 3 Occ=1.000000D+00 E=-3.838273D-01
MO Center= -3.6D-15, 1.8D-16, -1.6D-15, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.421996 1 F px 11 0.367669 1 F px
3 0.301954 1 F px 9 0.174768 1 F pz
13 0.152257 1 F pz 5 0.125052 1 F pz
15 0.070233 1 F px 8 -0.031948 1 F py
17 0.029081 1 F pz 12 -0.027807 1 F py
Vector 4 Occ=1.000000D+00 E=-3.837500D-01
MO Center= 6.7D-17, 7.9D-17, 3.5D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.395798 1 F pz 13 0.344815 1 F pz
5 0.283205 1 F pz 8 0.174078 1 F py
12 0.151515 1 F py 7 -0.150740 1 F px
11 -0.131334 1 F px 4 0.124539 1 F py
3 -0.107860 1 F px 17 0.065857 1 F pz
Vector 5 Occ=0.000000D+00 E=-3.754458D-01
MO Center= -1.5D-16, -6.7D-16, 2.8D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.425548 1 F py 12 0.367756 1 F py
4 0.300341 1 F py 9 -0.150938 1 F pz
13 -0.130560 1 F pz 5 -0.106543 1 F pz
7 0.094693 1 F px 11 0.081915 1 F px
3 0.066842 1 F px 16 0.066997 1 F py
Vector 6 Occ=0.000000D+00 E= 9.949531D-02
MO Center= 4.4D-15, -7.1D-15, 1.4D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.703210 1 F s 10 -1.409292 1 F s
24 0.126762 1 F dxx 29 0.126627 1 F dzz
27 0.125086 1 F dyy 2 0.080914 1 F s
6 -0.071732 1 F s 1 0.040985 1 F s
Vector 7 Occ=0.000000D+00 E= 1.851020D-01
MO Center= -7.7D-15, 5.8D-16, -3.1D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.125763 1 F px 17 0.456761 1 F pz
11 -0.402820 1 F px 13 -0.163436 1 F pz
7 -0.141027 1 F px 3 -0.129160 1 F px
16 -0.083814 1 F py 9 -0.057216 1 F pz
5 -0.052405 1 F pz 12 0.029985 1 F py
Vector 8 Occ=0.000000D+00 E= 1.852068D-01
MO Center= 2.9D-15, -3.2D-15, -7.7D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.061649 1 F pz 16 0.444821 1 F py
15 -0.397631 1 F px 13 -0.379905 1 F pz
12 -0.159148 1 F py 11 0.142292 1 F px
9 -0.132952 1 F pz 5 -0.121782 1 F pz
8 -0.055671 1 F py 4 -0.051029 1 F py
Vector 9 Occ=0.000000D+00 E= 1.970248D-01
MO Center= 1.9D-15, 9.0D-15, -3.0D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.133985 1 F py 12 -0.409516 1 F py
17 -0.385005 1 F pz 15 0.240638 1 F px
13 0.139058 1 F pz 8 -0.137459 1 F py
4 -0.127267 1 F py 11 -0.086916 1 F px
9 0.046696 1 F pz 5 0.043204 1 F pz
Vector 10 Occ=0.000000D+00 E= 1.014460D+00
MO Center= 4.3D-16, -4.4D-15, -4.5D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.839954 1 F s 6 -1.851771 1 F s
14 -1.632247 1 F s 27 -0.848041 1 F dyy
24 -0.842179 1 F dxx 29 -0.842651 1 F dzz
1 0.083727 1 F s 2 0.068814 1 F s
18 -0.063829 1 F dxx 23 -0.063756 1 F dzz
Vector 11 Occ=0.000000D+00 E= 1.170575D+00
MO Center= -3.3D-16, -3.0D-16, -2.4D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.520695 1 F px 15 -0.774937 1 F px
7 -0.724552 1 F px 13 0.617098 1 F pz
17 -0.314469 1 F pz 9 -0.294016 1 F pz
3 -0.253061 1 F px 12 -0.113201 1 F py
5 -0.102693 1 F pz 16 0.057685 1 F py
Vector 12 Occ=0.000000D+00 E= 1.170705D+00
MO Center= -2.7D-16, 7.2D-16, 1.9D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.434023 1 F pz 17 -0.730736 1 F pz
9 -0.683258 1 F pz 12 0.600936 1 F py
11 -0.537192 1 F px 16 -0.306213 1 F py
8 -0.286242 1 F py 15 0.273738 1 F px
7 0.255958 1 F px 5 -0.238639 1 F pz
Vector 13 Occ=0.000000D+00 E= 1.185386D+00
MO Center= 1.5D-15, 4.0D-15, -1.1D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.525915 1 F py 16 -0.773603 1 F py
8 -0.729053 1 F py 13 -0.518108 1 F pz
11 0.323831 1 F px 17 0.262673 1 F pz
4 -0.253973 1 F py 9 0.247611 1 F pz
15 -0.164178 1 F px 7 -0.154768 1 F px
Vector 14 Occ=0.000000D+00 E= 1.885474D+00
MO Center= -8.1D-16, -1.9D-17, -1.9D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.434969 1 F dxy 26 -0.517405 1 F dxz
28 0.469673 1 F dyz 24 0.377840 1 F dxx
29 -0.198549 1 F dzz 27 -0.179065 1 F dyy
Vector 15 Occ=0.000000D+00 E= 1.885550D+00
MO Center= 3.2D-17, -2.6D-16, 5.8D-17, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.203075 1 F dyz 27 0.561381 1 F dyy
29 -0.539810 1 F dzz 26 0.522787 1 F dxz
25 -0.202871 1 F dxy
Vector 16 Occ=0.000000D+00 E= 1.887115D+00
MO Center= -2.1D-16, -3.0D-17, -1.9D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.809885 1 F dxx 29 -0.729106 1 F dzz
28 -0.634152 1 F dyz 25 -0.430537 1 F dxy
27 -0.080596 1 F dyy 26 0.028449 1 F dxz
Vector 17 Occ=0.000000D+00 E= 1.887248D+00
MO Center= -2.2D-16, 2.3D-16, 4.0D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.549972 1 F dxz 25 0.619353 1 F dxy
28 -0.340037 1 F dyz 27 -0.157263 1 F dyy
29 0.088850 1 F dzz 24 0.068613 1 F dxx
Vector 18 Occ=0.000000D+00 E= 1.891972D+00
MO Center= 9.7D-17, 2.4D-16, 1.0D-16, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.889035 1 F dyz 27 -0.782172 1 F dyy
25 -0.553887 1 F dxy 24 0.435059 1 F dxx
29 0.350121 1 F dzz 26 0.178990 1 F dxz
Vector 19 Occ=0.000000D+00 E= 3.668039D+00
MO Center= 6.3D-18, 1.2D-16, 7.5D-17, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.758697 1 F s 24 -1.868530 1 F dxx
27 -1.865900 1 F dyy 29 -1.868318 1 F dzz
14 -0.962917 1 F s 2 -0.424049 1 F s
6 0.153978 1 F s 1 -0.134428 1 F s
21 -0.127793 1 F dyy 18 -0.125924 1 F dxx
Vector 20 Occ=0.000000D+00 E= 6.034418D+00
MO Center= -4.2D-17, -1.5D-16, -1.1D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.388593 1 F px 3 -1.157598 1 F px
11 -0.784143 1 F px 9 0.569683 1 F pz
5 -0.474913 1 F pz 13 -0.321703 1 F pz
15 0.294090 1 F px 17 0.120653 1 F pz
8 -0.104069 1 F py 4 0.086750 1 F py
Vector 21 Occ=0.000000D+00 E= 6.034472D+00
MO Center= -9.4D-17, 1.4D-16, 1.9D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.305948 1 F pz 5 -1.088703 1 F pz
13 -0.737477 1 F pz 8 0.560607 1 F py
7 -0.493762 1 F px 4 -0.467316 1 F py
3 0.411627 1 F px 12 -0.316587 1 F py
11 0.278830 1 F px 17 0.276586 1 F pz
Vector 22 Occ=0.000000D+00 E= 6.046264D+00
MO Center= -1.3D-16, -3.7D-16, 1.5D-16, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.390977 1 F py 4 -1.161465 1 F py
12 -0.786151 1 F py 9 -0.482759 1 F pz
5 0.403133 1 F pz 7 0.302292 1 F px
16 0.294584 1 F py 13 0.272838 1 F pz
3 -0.252434 1 F px 11 -0.170844 1 F px
Vector 23 Occ=0.000000D+00 E= 8.830315D+00
MO Center= 1.5D-16, 3.4D-17, 1.9D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.933879 1 F dxx 23 -0.871124 1 F dzz
22 -0.607015 1 F dyz 24 -0.433987 1 F dxx
29 0.404826 1 F dzz 19 -0.396255 1 F dxy
28 0.282096 1 F dyz 25 0.184150 1 F dxy
21 -0.062757 1 F dyy 27 0.029166 1 F dyy
Vector 24 Occ=0.000000D+00 E= 8.830351D+00
MO Center= -8.7D-17, 4.2D-17, 6.8D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.808307 1 F dxz 26 -0.840362 1 F dxz
19 0.601734 1 F dxy 22 -0.341488 1 F dyz
25 -0.279646 1 F dxy 28 0.158702 1 F dyz
21 -0.124954 1 F dyy 23 0.072039 1 F dzz
27 0.058072 1 F dyy 18 0.052913 1 F dxx
Vector 25 Occ=0.000000D+00 E= 8.835279D+00
MO Center= 6.5D-17, 7.1D-17, -9.9D-18, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.666255 1 F dxy 25 -0.774529 1 F dxy
22 0.621391 1 F dyz 20 -0.468626 1 F dxz
18 0.371319 1 F dxx 28 -0.288846 1 F dyz
26 0.217827 1 F dxz 23 -0.190655 1 F dzz
21 -0.180662 1 F dyy 24 -0.172600 1 F dxx
Vector 26 Occ=0.000000D+00 E= 8.835309D+00
MO Center= -3.9D-17, -1.7D-16, 6.3D-17, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.375357 1 F dyz 21 0.669315 1 F dyy
28 -0.639311 1 F dyz 23 -0.563805 1 F dzz
20 0.505664 1 F dxz 27 -0.311126 1 F dyy
19 -0.307548 1 F dxy 29 0.262077 1 F dzz
26 -0.235044 1 F dxz 25 0.142956 1 F dxy
Vector 27 Occ=0.000000D+00 E= 8.848877D+00
MO Center= 1.9D-17, 8.0D-18, 5.8D-18, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.016395 1 F dyz 21 -0.875468 1 F dyy
19 -0.637010 1 F dxy 18 0.490517 1 F dxx
28 -0.472254 1 F dyz 27 0.407805 1 F dyy
23 0.382675 1 F dzz 25 0.295976 1 F dxy
24 -0.226892 1 F dxx 20 0.223726 1 F dxz
Vector 28 Occ=0.000000D+00 E= 2.193114D+01
MO Center= -1.2D-17, 1.1D-17, 1.2D-17, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.682460 1 F s 10 3.774868 1 F s
18 -3.302080 1 F dxx 21 -3.301722 1 F dyy
23 -3.302052 1 F dzz 24 -2.396363 1 F dxx
27 -2.396661 1 F dyy 29 -2.396387 1 F dzz
2 -2.082034 1 F s 14 -0.643819 1 F s
Vector 29 Occ=0.000000D+00 E= 8.201135D+01
MO Center= 9.9D-18, -2.3D-18, 7.0D-20, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.987910 1 F s 2 -3.991518 1 F s
10 2.918939 1 F s 1 2.713734 1 F s
18 -1.870684 1 F dxx 21 -1.870670 1 F dyy
23 -1.870682 1 F dzz 24 -1.674038 1 F dxx
27 -1.674062 1 F dyy 29 -1.674040 1 F dzz
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 5 3 4 6 9 7 8 10
overlap 1.000 1.000 0.999 1.000 1.000 1.000 0.950 0.993 0.950 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 13 11 12 18 14 15 16 17 19 22
overlap 0.999 1.000 1.000 0.999 0.998 0.997 0.997 0.998 1.000 1.000
alpha 21 22 23 24 25 26 27 28 29
beta 20 21 27 25 26 23 24 28 29
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7513 (Exact = 0.7500)
Task times cpu: 5.0s wall: 6.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-lda-134282.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 5 is plotted
max element 0.636083856096031
Task times cpu: 0.4s 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-lda-134282.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 6 is plotted
max element 1.07801497196753
Task times cpu: 0.4s 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-lda-134282.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 4 is plotted
max element 0.627492862640327
Task times cpu: 0.4s 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-lda-134282.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 5 is plotted
max element 0.669636272140782
Task times cpu: 0.4s wall: 0.7s
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: 1681 1681 3049 3095 717 0 0 275
number of processes/call 4.05e+13 1.63e+13 1.27e+14 0.00e+00 0.00e+00
bytes total: 1.52e+07 6.97e+06 4.73e+06 0.00e+00 0.00e+00 2.20e+03
bytes remote: 1.63e+06 9.12e+05 1.14e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 423864 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 55
current total bytes 0 0
maximum total bytes 80104 29255560
maximum total K-bytes 81 29256
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: 32.2s wall: 43.3s
# 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.