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=72285
bylaska@archive.emsl.pnl.gov:chemdb2/63/48/tifany-151862.out00-583878-2022-3-17-9:9:49
argument 1 = /people/bylaska/Work/SNWC/tifany-151862-perm/tifany-151862.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-151862-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-151862-perm
######################### START NWCHEM INPUT DECK - NWJOB 718226 ########################
#
# queue_nwchem_JobId: 6230f2ed8af844c62dbe57a4
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-151862.nw
#nwchem_output tifany-151862.out00
#nwchem_done tifany-151862.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-151862-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 151862 ########################
#
# NWChemJobId: 6230d90d1f54463a93edc0df
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Mar 15 11:20:56 2022
# - adding tag osmiles:[ArH+]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 151862
# - mformula = Ar1H1
# - name = [ArH+]
# - smiles = [ArH+]
# - csmiles = [ArH+]
# - InChI = InChI=1S/ArH/h1H/q+1
# - InChIKey = TVQSUVFYDVJWLI-UHFFFAOYSA-N
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 1
# - 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
#
#
#
#
#
#
#
# H ________________________ Ar
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1"
#
#vtag= osmiles:[ArH+]:osmiles
echo
start dft-b3lyp-151862
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Ar 1.03131 0.05242 -0.08145
H 2.38840 0.05242 -0.08145
end
basis "ao basis" cartesian print
Ar library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
cgmin
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 2.223000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-151862.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
9
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-151862.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
10
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 151862 ########################
# queue_name: nwchem :queue_name
# label:tifany-151862.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-151862 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-151862:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 718226 ########################
================================================================================
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 = node337.local
program = /scratch/nwchem
date = Wed Mar 16 00:27:17 2022
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-151862-perm/tifany-151862.nw
prefix = dft-b3lyp-151862.
data base = /people/bylaska/Work/SNWC/tifany-151862-perm/dft-b3lyp-151862.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 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-151862-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-151862-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ar 18.0000 -0.07142579 0.00000000 0.00000000
2 H 1.0000 1.28566421 0.00000000 0.00000000
Atomic Mass
-----------
Ar 39.962400
H 1.007825
Effective nuclear repulsion energy (a.u.) 7.0188347729
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.35709
XYZ format geometry
-------------------
2
geometry
Ar -0.07142579 0.00000000 0.00000000
H 1.28566421 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 Ar | 2.56453 | 1.35709
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
Ar (Argon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.18022380E+05 0.000747
1 S 1.76835410E+04 0.005790
1 S 4.02776570E+03 0.029919
1 S 1.14539770E+03 0.119206
1 S 3.77163750E+02 0.369028
1 S 1.38159690E+02 0.576459
2 S 1.38159690E+02 0.143927
2 S 5.49891170E+01 0.622938
2 S 2.31706670E+01 0.283964
3 S 7.37786000E+00 1.000000
4 S 2.92368800E+00 1.000000
5 S 6.50405000E-01 1.000000
6 S 2.32825000E-01 1.000000
7 P 6.63062010E+02 0.003082
7 P 1.57092810E+02 0.024165
7 P 5.02311000E+01 0.108223
7 P 1.86353450E+01 0.294192
7 P 7.44653700E+00 0.687862
8 P 7.44653700E+00 -0.121448
8 P 3.09569800E+00 0.163237
9 S 6.00000000E-02 1.000000
10 P 6.00000000E-02 1.000000
11 P 1.10646300E+00 1.000000
12 P 4.15601000E-01 1.000000
13 P 1.45449000E-01 1.000000
14 D 1.70000000E+00 1.000000
15 D 4.25000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ar 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
no constraints, skipping 0.000000000000000E+000
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 = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
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 Ar 18.0000 -0.07142579 0.00000000 0.00000000
2 H 1.0000 1.28566421 0.00000000 0.00000000
Atomic Mass
-----------
Ar 39.962400
H 1.007825
Effective nuclear repulsion energy (a.u.) 7.0188347729
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ar 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 10.0 434
Grid pruning is: on
Number of quadrature shells: 133
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: -527.30674290
Renormalizing density from 19.00 to 18
Non-variational initial energy
------------------------------
Total energy = -509.754098
1-e energy = -703.470403
2-e energy = 186.697471
HOMO = -1.241077
LUMO = -0.381091
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.4579186066 3.80D+00 1.21D+00 1.2
2 -527.6866986501 7.32D-01 2.39D-01 1.7
3 -527.6967347888 4.86D-01 1.57D-01 2.6
4 -527.6996624591 2.74D-02 1.29D-02 3.4
5 -527.6996949798 5.89D-04 2.81D-04 5.2
6 -527.6996950062 8.75D-05 4.73D-05 6.7
Total DFT energy = -527.699695006179
One electron energy = -735.088620843450
Coulomb energy = 225.251815585150
Exchange-Corr. energy = -24.881724520808
Nuclear repulsion energy = 7.018834772929
Numeric. integr. density = 18.000004825763
Total iterative time = 5.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.155448D+02
MO Center= -7.1D-02, -9.4D-19, -2.4D-19, r^2= 2.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654553 1 Ar s 1 0.410410 1 Ar s
Vector 2 Occ=2.000000D+00 E=-1.156106D+01
MO Center= -7.0D-02, 4.5D-17, -8.1D-17, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598301 1 Ar s 3 0.519865 1 Ar s
2 -0.331570 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.120527D+00
MO Center= -7.2D-02, 1.7D-16, -1.0D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970357 1 Ar px 10 0.189303 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.110254D+00
MO Center= -7.1D-02, -2.2D-16, -1.9D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.961437 1 Ar py 11 0.187273 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.110254D+00
MO Center= -7.1D-02, -2.5D-17, 2.1D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.961437 1 Ar pz 12 0.187273 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.382878D+00
MO Center= 6.0D-02, -8.0D-15, 5.6D-16, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.755539 1 Ar s 4 -0.402737 1 Ar s
6 0.265850 1 Ar s 3 -0.246564 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.144399D-01
MO Center= 1.5D-01, 2.1D-15, 1.5D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.462325 1 Ar px 17 0.296541 1 Ar px
7 -0.259184 1 Ar px 39 0.226769 2 H s
Vector 8 Occ=2.000000D+00 E=-7.983555D-01
MO Center= -4.2D-02, 5.4D-14, 3.9D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.564655 1 Ar py 18 0.350978 1 Ar py
8 -0.301772 1 Ar py 24 0.234482 1 Ar py
Vector 9 Occ=2.000000D+00 E=-7.983555D-01
MO Center= -4.2D-02, 1.1D-15, -1.4D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.564655 1 Ar pz 19 0.350978 1 Ar pz
9 -0.301772 1 Ar pz 25 0.234482 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.832091D-01
MO Center= 9.3D-01, -3.6D-15, 8.0D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.717425 2 H s 39 0.529174 2 H s
6 -0.489420 1 Ar s 20 -0.361107 1 Ar px
23 -0.334343 1 Ar px 13 -0.210508 1 Ar s
38 0.211180 2 H s 17 -0.207177 1 Ar px
7 0.167373 1 Ar px 32 0.153509 1 Ar dxx
Vector 11 Occ=0.000000D+00 E=-1.813827D-01
MO Center= 3.7D-01, -1.3D-13, -9.3D-15, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.181820 1 Ar s 40 -0.722766 2 H s
41 0.539323 2 H s 23 0.323282 1 Ar px
39 -0.286408 2 H s 6 -0.262911 1 Ar s
5 -0.233716 1 Ar s 14 0.176226 1 Ar px
Vector 12 Occ=0.000000D+00 E=-1.238856D-01
MO Center= -3.6D-01, -1.6D-13, 8.1D-15, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.951793 1 Ar s 14 0.912898 1 Ar px
13 -0.883965 1 Ar s 41 0.591116 2 H s
32 -0.256552 1 Ar dxx 40 -0.165904 2 H s
39 -0.156969 2 H s
Vector 13 Occ=0.000000D+00 E=-1.140002D-01
MO Center= -2.0D-02, 2.6D-13, -2.2D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.224455 1 Ar py 24 -0.338420 1 Ar py
21 -0.191610 1 Ar py 18 -0.152695 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.140002D-01
MO Center= -2.0D-02, 1.6D-17, -5.8D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.224455 1 Ar pz 25 -0.338420 1 Ar pz
22 -0.191610 1 Ar pz 19 -0.152695 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-5.193829D-02
MO Center= 1.5D+00, -2.5D-14, 1.1D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.478448 1 Ar s 41 -2.628440 2 H s
14 1.796224 1 Ar px 6 -1.785326 1 Ar s
40 -0.917848 2 H s 5 0.380135 1 Ar s
35 0.344860 1 Ar dyy 37 0.344860 1 Ar dzz
32 0.191359 1 Ar dxx 39 0.175731 2 H s
Vector 16 Occ=0.000000D+00 E= 2.731484D-02
MO Center= 2.3D-01, -3.8D-16, -2.1D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.974513 1 Ar dxy 34 0.495631 1 Ar dxz
46 0.400569 2 H py 27 0.332951 1 Ar dxy
47 0.203727 2 H pz 28 0.169337 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.731484D-02
MO Center= 2.3D-01, -3.4D-16, 8.0D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.974513 1 Ar dxz 33 -0.495631 1 Ar dxy
47 0.400569 2 H pz 28 0.332951 1 Ar dxz
46 -0.203727 2 H py 27 -0.169337 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 9.666507D-02
MO Center= 9.0D-01, 2.1D-15, 1.4D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.782941 2 H s 13 -1.592348 1 Ar s
14 -1.430532 1 Ar px 39 -0.993171 2 H s
41 -0.674439 2 H s 6 -0.428369 1 Ar s
32 -0.244216 1 Ar dxx 35 0.232148 1 Ar dyy
37 0.232148 1 Ar dzz
Vector 19 Occ=0.000000D+00 E= 1.270507D-01
MO Center= -7.1D-02, -1.4D-15, 5.4D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739605 1 Ar dyy 37 -0.739605 1 Ar dzz
29 0.224951 1 Ar dyy 31 -0.224951 1 Ar dzz
Vector 20 Occ=0.000000D+00 E= 1.270532D-01
MO Center= -7.1D-02, -1.7D-15, 8.8D-17, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.479208 1 Ar dyz 30 0.449905 1 Ar dyz
Vector 21 Occ=0.000000D+00 E= 2.421319D-01
MO Center= -2.2D-01, -1.2D-13, -2.2D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.343032 1 Ar px 14 -1.456436 1 Ar px
40 -1.280454 2 H s 41 1.206677 2 H s
6 1.177850 1 Ar s 20 -0.761185 1 Ar px
13 -0.743037 1 Ar s 45 0.407214 2 H px
5 -0.334011 1 Ar s 32 -0.315632 1 Ar dxx
Vector 22 Occ=0.000000D+00 E= 2.868411D-01
MO Center= -6.7D-02, 3.8D-15, 3.4D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.341806 1 Ar pz 16 -1.379247 1 Ar pz
22 -1.126359 1 Ar pz 34 -0.192454 1 Ar dxz
9 0.162948 1 Ar pz 24 0.157751 1 Ar py
Vector 23 Occ=0.000000D+00 E= 2.868411D-01
MO Center= -6.7D-02, -2.6D-14, 1.9D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.341806 1 Ar py 15 -1.379247 1 Ar py
21 -1.126359 1 Ar py 33 -0.192454 1 Ar dxy
8 0.162948 1 Ar py 25 -0.157751 1 Ar pz
Vector 24 Occ=0.000000D+00 E= 3.225508D-01
MO Center= 1.9D-01, 1.8D-13, -2.1D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.507535 1 Ar s 5 -5.770326 1 Ar s
32 -3.158168 1 Ar dxx 13 -2.872612 1 Ar s
35 -2.628527 1 Ar dyy 37 -2.628527 1 Ar dzz
41 1.397470 2 H s 40 -0.759965 2 H s
39 0.459825 2 H s 23 -0.403931 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.413620D-01
MO Center= 5.4D-01, -3.3D-14, -7.1D-15, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.532101 1 Ar s 5 -4.097417 1 Ar s
13 -2.557089 1 Ar s 35 -2.200787 1 Ar dyy
37 -2.200787 1 Ar dzz 23 1.880713 1 Ar px
14 -1.628219 1 Ar px 40 1.468018 2 H s
32 -1.419845 1 Ar dxx 39 -1.398635 2 H s
Vector 26 Occ=0.000000D+00 E= 4.983150D-01
MO Center= 8.6D-01, 2.7D-15, -7.8D-17, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.176763 1 Ar dxy 46 -1.135250 2 H py
24 0.764428 1 Ar py 27 0.333145 1 Ar dxy
15 -0.179625 1 Ar py 21 -0.165162 1 Ar py
Vector 27 Occ=0.000000D+00 E= 4.983150D-01
MO Center= 8.6D-01, -3.1D-17, -5.8D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.176763 1 Ar dxz 47 -1.135250 2 H pz
25 0.764428 1 Ar pz 28 0.333145 1 Ar dxz
16 -0.179625 1 Ar pz 22 -0.165162 1 Ar pz
Vector 28 Occ=0.000000D+00 E= 9.611705D-01
MO Center= 1.1D+00, -1.9D-16, -2.4D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.379934 1 Ar s 5 -2.924643 1 Ar s
45 2.441584 2 H px 23 1.839485 1 Ar px
39 -1.776010 2 H s 40 -1.736756 2 H s
35 -1.687639 1 Ar dyy 37 -1.687639 1 Ar dzz
20 0.995482 1 Ar px 41 0.685809 2 H s
Vector 29 Occ=0.000000D+00 E= 1.592743D+00
MO Center= -3.1D-02, -5.2D-15, -2.8D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.831909 1 Ar s 32 -5.881337 1 Ar dxx
35 -5.609168 1 Ar dyy 37 -5.609168 1 Ar dzz
5 -4.470525 1 Ar s 13 -1.904487 1 Ar s
4 -1.237096 1 Ar s 41 0.748773 2 H s
29 -0.617481 1 Ar dyy 31 -0.617481 1 Ar dzz
Vector 30 Occ=0.000000D+00 E= 2.029373D+00
MO Center= -3.9D-02, 3.3D-16, 1.4D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.519230 1 Ar pz 19 -2.057339 1 Ar pz
25 -1.564977 1 Ar pz 16 0.599861 1 Ar pz
9 0.528124 1 Ar pz 21 0.520540 1 Ar py
18 -0.425101 1 Ar py 24 -0.323366 1 Ar py
12 0.196741 1 Ar pz
Vector 31 Occ=0.000000D+00 E= 2.029373D+00
MO Center= -3.9D-02, 9.0D-15, -1.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.519230 1 Ar py 18 -2.057339 1 Ar py
24 -1.564977 1 Ar py 15 0.599861 1 Ar py
8 0.528124 1 Ar py 22 -0.520540 1 Ar pz
19 0.425101 1 Ar pz 25 0.323366 1 Ar pz
11 0.196741 1 Ar py
Vector 32 Occ=0.000000D+00 E= 2.074413D+00
MO Center= 4.6D-01, 2.0D-16, 3.9D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.608355 2 H s 20 2.580622 1 Ar px
6 2.435693 1 Ar s 17 -1.575667 1 Ar px
45 1.148275 2 H px 38 1.057771 2 H s
40 1.048938 2 H s 5 -0.635559 1 Ar s
35 -0.495171 1 Ar dyy 37 -0.495171 1 Ar dzz
Vector 33 Occ=0.000000D+00 E= 2.149039D+00
MO Center= -7.1D-02, 1.2D-15, -8.6D-15, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.947851 1 Ar dyy 31 -0.947851 1 Ar dzz
35 -0.634042 1 Ar dyy 37 0.634042 1 Ar dzz
Vector 34 Occ=0.000000D+00 E= 2.149044D+00
MO Center= -7.1D-02, -7.6D-16, -3.0D-16, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.895702 1 Ar dyz 36 -1.268087 1 Ar dyz
Vector 35 Occ=0.000000D+00 E= 2.203415D+00
MO Center= 5.5D-01, -3.0D-15, 4.5D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.822937 1 Ar s 39 -2.556975 2 H s
23 1.668701 1 Ar px 5 -1.619727 1 Ar s
35 -1.453383 1 Ar dyy 37 -1.453383 1 Ar dzz
38 1.298199 2 H s 40 1.266786 2 H s
20 -1.219736 1 Ar px 17 1.203084 1 Ar px
Vector 36 Occ=0.000000D+00 E= 2.228280D+00
MO Center= -9.9D-02, 2.8D-16, 6.1D-18, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.902300 1 Ar dxy 33 -1.498837 1 Ar dxy
46 0.298832 2 H py 24 -0.201326 1 Ar py
Vector 37 Occ=0.000000D+00 E= 2.228280D+00
MO Center= -9.9D-02, 1.8D-17, -1.1D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.902300 1 Ar dxz 34 -1.498837 1 Ar dxz
47 0.298832 2 H pz 25 -0.201326 1 Ar pz
Vector 38 Occ=0.000000D+00 E= 2.510923D+00
MO Center= 7.0D-02, 4.8D-16, -7.3D-17, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.962792 1 Ar s 20 1.844709 1 Ar px
39 -1.689137 2 H s 5 -1.266080 1 Ar s
32 1.248437 1 Ar dxx 45 1.204032 2 H px
35 -1.065466 1 Ar dyy 37 -1.065466 1 Ar dzz
17 -1.050403 1 Ar px 26 -0.994165 1 Ar dxx
Vector 39 Occ=0.000000D+00 E= 3.312931D+00
MO Center= 1.3D+00, 2.2D-18, -5.2D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.236991 2 H pz 47 -0.783921 2 H pz
25 0.257852 1 Ar pz 34 0.182764 1 Ar dxz
22 -0.163987 1 Ar pz
Vector 40 Occ=0.000000D+00 E= 3.312931D+00
MO Center= 1.3D+00, 3.1D-16, -2.8D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.236991 2 H py 46 -0.783921 2 H py
24 0.257852 1 Ar py 33 0.182764 1 Ar dxy
21 -0.163987 1 Ar py
Vector 41 Occ=0.000000D+00 E= 3.510869D+00
MO Center= 1.2D+00, -2.1D-17, 4.1D-17, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.609392 1 Ar s 32 -1.728010 1 Ar dxx
35 -1.560136 1 Ar dyy 37 -1.560136 1 Ar dzz
42 -1.317526 2 H px 45 0.950932 2 H px
23 0.801861 1 Ar px 40 -0.751658 2 H s
5 -0.603022 1 Ar s 4 -0.572357 1 Ar s
Vector 42 Occ=0.000000D+00 E= 4.663079D+00
MO Center= -5.0D-02, 1.4D-16, 1.3D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.820597 1 Ar s 5 5.239127 1 Ar s
32 -4.844830 1 Ar dxx 35 -4.830608 1 Ar dyy
37 -4.830608 1 Ar dzz 4 -3.785326 1 Ar s
26 -3.196232 1 Ar dxx 29 -3.203138 1 Ar dyy
31 -3.203138 1 Ar dzz 13 -1.128739 1 Ar s
Vector 43 Occ=0.000000D+00 E= 1.302604D+01
MO Center= -7.2D-02, 1.9D-16, -8.7D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.236376 1 Ar py 11 -1.700895 1 Ar py
19 -1.463913 1 Ar pz 21 -1.332839 1 Ar py
12 1.113392 1 Ar pz 22 0.872465 1 Ar pz
24 0.657599 1 Ar py 8 -0.546554 1 Ar py
25 -0.430459 1 Ar pz 9 0.357770 1 Ar pz
Vector 44 Occ=0.000000D+00 E= 1.302604D+01
MO Center= -7.2D-02, -1.7D-17, 2.9D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.236376 1 Ar pz 12 -1.700895 1 Ar pz
18 1.463913 1 Ar py 22 -1.332839 1 Ar pz
11 -1.113392 1 Ar py 21 -0.872465 1 Ar py
25 0.657599 1 Ar pz 9 -0.546554 1 Ar pz
24 0.430459 1 Ar py 8 -0.357770 1 Ar py
Vector 45 Occ=0.000000D+00 E= 1.329856D+01
MO Center= -5.9D-02, 2.2D-17, -7.3D-18, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.868148 1 Ar px 10 -2.075382 1 Ar px
20 -2.005593 1 Ar px 23 0.702229 1 Ar px
7 -0.687146 1 Ar px 32 -0.455005 1 Ar dxx
39 0.373366 2 H s 45 -0.356764 2 H px
14 -0.324030 1 Ar px 6 0.285369 1 Ar s
Vector 46 Occ=0.000000D+00 E= 1.547926D+01
MO Center= -7.7D-02, -1.5D-16, -7.4D-18, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.668577 1 Ar s 5 4.336142 1 Ar s
3 -3.178266 1 Ar s 26 -2.651873 1 Ar dxx
29 -2.654039 1 Ar dyy 31 -2.654039 1 Ar dzz
32 -2.229952 1 Ar dxx 35 -2.214678 1 Ar dyy
37 -2.214678 1 Ar dzz 4 1.354416 1 Ar s
Vector 47 Occ=0.000000D+00 E= 2.490755D+02
MO Center= -7.1D-02, -2.9D-18, -8.4D-19, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.988923 1 Ar s 3 -1.794408 1 Ar s
1 -1.563902 1 Ar s 6 1.252030 1 Ar s
5 0.957168 1 Ar s 4 0.809108 1 Ar s
26 -0.621062 1 Ar dxx 29 -0.620824 1 Ar dyy
31 -0.620824 1 Ar dzz 32 -0.484837 1 Ar dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 10.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.134975 0.000000 0.000000 -0.024379 0.000000 -0.000000
2 H 2.429553 0.000000 0.000000 0.024379 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.10 |
----------------------------------------
| WALL | 0.01 | 0.12 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -527.69969501 0.0D+00 0.02438 0.02438 0.00000 0.00000 11.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.35709 0.02438
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ar 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 10.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.7007580051 7.96D-02 3.45D-02 9.0
2 -527.7010725177 3.11D-03 9.63D-04 10.1
3 -527.7010729789 3.99D-05 1.30D-05 11.7
Total DFT energy = -527.701072978887
One electron energy = -735.454373032121
Coulomb energy = 225.393731939540
Exchange-Corr. energy = -24.890420149233
Nuclear repulsion energy = 7.249988262927
Numeric. integr. density = 18.000003749781
Total iterative time = 3.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.155482D+02
MO Center= -5.0D-02, -9.7D-19, -2.7D-19, r^2= 2.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654553 1 Ar s 1 0.410410 1 Ar s
Vector 2 Occ=2.000000D+00 E=-1.156499D+01
MO Center= -4.9D-02, -1.8D-16, 2.5D-16, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598308 1 Ar s 3 0.519837 1 Ar s
2 -0.331563 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.124439D+00
MO Center= -5.1D-02, 1.0D-17, -1.5D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970332 1 Ar px 10 0.189298 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.114115D+00
MO Center= -5.0D-02, 5.0D-17, 1.9D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.961084 1 Ar py 11 0.187211 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.114115D+00
MO Center= -5.0D-02, 1.2D-17, -6.2D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.961084 1 Ar pz 12 0.187211 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.391240D+00
MO Center= 9.4D-02, -7.7D-15, 5.6D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.753280 1 Ar s 4 -0.401790 1 Ar s
6 0.264360 1 Ar s 3 -0.245551 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.252274D-01
MO Center= 1.5D-01, 2.1D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.457529 1 Ar px 17 0.298665 1 Ar px
7 -0.259811 1 Ar px 39 0.225195 2 H s
5 -0.155267 1 Ar s 6 -0.151406 1 Ar s
Vector 8 Occ=2.000000D+00 E=-8.026701D-01
MO Center= -1.9D-02, 4.2D-14, 1.7D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.523384 1 Ar py 18 0.325402 1 Ar py
8 -0.279715 1 Ar py 22 0.217318 1 Ar pz
24 0.215500 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.026701D-01
MO Center= -1.9D-02, 1.1D-14, -2.7D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.523384 1 Ar pz 19 0.325402 1 Ar pz
9 -0.279715 1 Ar pz 21 -0.217318 1 Ar py
25 0.215500 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.685971D-01
MO Center= 9.1D-01, -4.0D-15, 8.0D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.777669 2 H s 6 -0.551397 1 Ar s
39 0.530215 2 H s 20 -0.362642 1 Ar px
23 -0.356431 1 Ar px 13 -0.252356 1 Ar s
38 0.205510 2 H s 17 -0.204309 1 Ar px
32 0.169910 1 Ar dxx 7 0.165093 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.833012D-01
MO Center= 3.9D-01, -1.5D-13, 3.7D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.207977 1 Ar s 40 -0.755826 2 H s
41 0.514972 2 H s 23 0.344494 1 Ar px
39 -0.297881 2 H s 5 -0.260045 1 Ar s
14 0.199242 1 Ar px 6 -0.177682 1 Ar s
32 -0.165787 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.249835D-01
MO Center= -4.2D-01, -1.9D-13, 7.8D-14, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.941093 1 Ar px 6 0.922868 1 Ar s
13 -0.837115 1 Ar s 41 0.527950 2 H s
32 -0.250350 1 Ar dxx 40 -0.156674 2 H s
Vector 13 Occ=0.000000D+00 E=-1.144083D-01
MO Center= -2.7D-03, -1.1D-14, -8.4D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.213007 1 Ar pz 25 -0.331635 1 Ar pz
22 -0.192374 1 Ar pz 15 0.161608 1 Ar py
19 -0.151136 1 Ar pz
Vector 14 Occ=0.000000D+00 E=-1.144083D-01
MO Center= -2.7D-03, 3.1D-13, -4.1D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.213007 1 Ar py 24 -0.331635 1 Ar py
21 -0.192374 1 Ar py 16 -0.161608 1 Ar pz
18 -0.151136 1 Ar py
Vector 15 Occ=0.000000D+00 E=-5.057692D-02
MO Center= 1.5D+00, -2.3D-14, 2.0D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.601722 1 Ar s 41 -2.734714 2 H s
6 -1.807985 1 Ar s 14 1.773311 1 Ar px
40 -0.910124 2 H s 5 0.375269 1 Ar s
35 0.344976 1 Ar dyy 37 0.344976 1 Ar dzz
32 0.199982 1 Ar dxx 39 0.182577 2 H s
Vector 16 Occ=0.000000D+00 E= 2.328726D-02
MO Center= 2.4D-01, -2.7D-18, -3.9D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.085016 1 Ar dxz 47 0.446651 2 H pz
28 0.377543 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.328726D-02
MO Center= 2.4D-01, -1.7D-15, -4.8D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.085016 1 Ar dxy 46 0.446651 2 H py
27 0.377543 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 9.575114D-02
MO Center= 8.4D-01, 5.9D-15, 2.4D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.920934 2 H s 13 -1.828556 1 Ar s
14 -1.538370 1 Ar px 39 -0.982121 2 H s
41 -0.551364 2 H s 6 -0.473030 1 Ar s
35 0.241432 1 Ar dyy 37 0.241432 1 Ar dzz
32 -0.233786 1 Ar dxx 5 0.152730 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.232350D-01
MO Center= -5.0D-02, -2.1D-15, 6.0D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739461 1 Ar dyy 37 -0.739461 1 Ar dzz
29 0.225166 1 Ar dyy 31 -0.225166 1 Ar dzz
Vector 20 Occ=0.000000D+00 E= 1.232366D-01
MO Center= -5.0D-02, -9.8D-16, 7.1D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478921 1 Ar dyz 30 0.450334 1 Ar dyz
Vector 21 Occ=0.000000D+00 E= 2.456302D-01
MO Center= -3.1D-01, -1.7D-13, -3.2D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.441685 1 Ar px 14 -1.456745 1 Ar px
40 -1.276469 2 H s 41 1.146736 2 H s
6 0.791087 1 Ar s 20 -0.780733 1 Ar px
13 -0.608162 1 Ar s 45 0.415427 2 H px
32 -0.153177 1 Ar dxx 5 -0.151208 1 Ar s
Vector 22 Occ=0.000000D+00 E= 2.854724D-01
MO Center= -4.8D-02, 2.1D-15, 1.4D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.343682 1 Ar pz 16 -1.379091 1 Ar pz
22 -1.124912 1 Ar pz 24 0.239904 1 Ar py
34 -0.170907 1 Ar dxz 9 0.162796 1 Ar pz
Vector 23 Occ=0.000000D+00 E= 2.854724D-01
MO Center= -4.8D-02, 4.3D-14, -4.6D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.343682 1 Ar py 15 -1.379091 1 Ar py
21 -1.124912 1 Ar py 25 -0.239904 1 Ar pz
33 -0.170907 1 Ar dxy 8 0.162796 1 Ar py
Vector 24 Occ=0.000000D+00 E= 3.259399D-01
MO Center= 3.5D-01, 1.6D-13, 2.5D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.837345 1 Ar s 5 -5.920279 1 Ar s
32 -3.219212 1 Ar dxx 13 -3.019630 1 Ar s
35 -2.688696 1 Ar dyy 37 -2.688696 1 Ar dzz
41 1.532526 2 H s 40 -0.831369 2 H s
39 0.451629 2 H s 14 -0.300905 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.531479D-01
MO Center= 5.4D-01, -2.7D-14, -4.5D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.327319 1 Ar s 5 -4.010406 1 Ar s
13 -2.554105 1 Ar s 35 -2.176386 1 Ar dyy
37 -2.176386 1 Ar dzz 23 1.832819 1 Ar px
14 -1.594430 1 Ar px 40 1.543325 2 H s
39 -1.463738 2 H s 32 -1.327859 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.120023D-01
MO Center= 8.6D-01, 3.7D-15, -1.1D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.222733 1 Ar dxy 46 -1.169058 2 H py
24 0.757505 1 Ar py 27 0.335355 1 Ar dxy
15 -0.174451 1 Ar py
Vector 27 Occ=0.000000D+00 E= 5.120023D-01
MO Center= 8.6D-01, -2.1D-17, -1.2D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.222733 1 Ar dxz 47 -1.169058 2 H pz
25 0.757505 1 Ar pz 28 0.335355 1 Ar dxz
16 -0.174451 1 Ar pz
Vector 28 Occ=0.000000D+00 E= 9.843567D-01
MO Center= 1.1D+00, -2.9D-16, -2.4D-17, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.371909 1 Ar s 5 -2.768432 1 Ar s
45 2.599173 2 H px 39 -2.141696 2 H s
23 1.869850 1 Ar px 40 -1.751955 2 H s
35 -1.629965 1 Ar dyy 37 -1.629965 1 Ar dzz
20 1.214780 1 Ar px 41 0.673542 2 H s
Vector 29 Occ=0.000000D+00 E= 1.591407D+00
MO Center= -8.2D-03, 2.7D-15, -1.9D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.827991 1 Ar s 32 -5.929528 1 Ar dxx
35 -5.610301 1 Ar dyy 37 -5.610301 1 Ar dzz
5 -4.514764 1 Ar s 13 -1.915373 1 Ar s
4 -1.231094 1 Ar s 41 0.773849 2 H s
39 0.737167 2 H s 29 -0.614829 1 Ar dyy
Vector 30 Occ=0.000000D+00 E= 2.025910D+00
MO Center= -2.0D-02, 1.0D-14, 2.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.550701 1 Ar py 18 -2.082184 1 Ar py
24 -1.581646 1 Ar py 15 0.606857 1 Ar py
8 0.534481 1 Ar py 22 0.342824 1 Ar pz
19 -0.279853 1 Ar pz 25 -0.212579 1 Ar pz
11 0.199019 1 Ar py
Vector 31 Occ=0.000000D+00 E= 2.025910D+00
MO Center= -2.0D-02, -8.2D-16, -1.0D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.550701 1 Ar pz 19 -2.082184 1 Ar pz
25 -1.581646 1 Ar pz 16 0.606857 1 Ar pz
9 0.534481 1 Ar pz 21 -0.342824 1 Ar py
18 0.279853 1 Ar py 24 0.212579 1 Ar py
12 0.199019 1 Ar pz
Vector 32 Occ=0.000000D+00 E= 2.066574D+00
MO Center= 5.2D-01, 6.6D-16, 1.1D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.071654 1 Ar s 39 -2.949516 2 H s
20 2.577708 1 Ar px 17 -1.475619 1 Ar px
45 1.254559 2 H px 40 1.158286 2 H s
38 1.131245 2 H s 5 -0.721830 1 Ar s
35 -0.641074 1 Ar dyy 37 -0.641074 1 Ar dzz
Vector 33 Occ=0.000000D+00 E= 2.145064D+00
MO Center= -5.0D-02, -3.5D-15, 3.9D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.947800 1 Ar dyy 31 -0.947800 1 Ar dzz
35 -0.634210 1 Ar dyy 37 0.634210 1 Ar dzz
Vector 34 Occ=0.000000D+00 E= 2.145066D+00
MO Center= -5.0D-02, 5.1D-17, -2.6D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.895600 1 Ar dyz 36 -1.268422 1 Ar dyz
Vector 35 Occ=0.000000D+00 E= 2.217893D+00
MO Center= 4.5D-01, -7.8D-15, -9.9D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.324729 1 Ar s 39 -2.508527 2 H s
23 1.739711 1 Ar px 5 -1.706551 1 Ar s
35 -1.612380 1 Ar dyy 37 -1.612380 1 Ar dzz
20 -1.281663 1 Ar px 17 1.255464 1 Ar px
38 1.233905 2 H s 40 1.174850 2 H s
Vector 36 Occ=0.000000D+00 E= 2.229665D+00
MO Center= -7.6D-02, 2.0D-15, -1.1D-17, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.904208 1 Ar dxy 33 -1.524782 1 Ar dxy
46 0.312019 2 H py 24 -0.191075 1 Ar py
Vector 37 Occ=0.000000D+00 E= 2.229665D+00
MO Center= -7.6D-02, -1.6D-17, -1.3D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.904208 1 Ar dxz 34 -1.524782 1 Ar dxz
47 0.312019 2 H pz 25 -0.191075 1 Ar pz
Vector 38 Occ=0.000000D+00 E= 2.506213D+00
MO Center= 9.6D-02, 7.6D-16, -1.9D-16, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.468173 1 Ar s 20 2.210809 1 Ar px
39 -1.901191 2 H s 32 1.531679 1 Ar dxx
45 1.247197 2 H px 17 -1.224934 1 Ar px
5 -1.078444 1 Ar s 26 -0.939145 1 Ar dxx
35 -0.890557 1 Ar dyy 37 -0.890557 1 Ar dzz
Vector 39 Occ=0.000000D+00 E= 3.305828D+00
MO Center= 1.3D+00, 3.8D-16, 1.7D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.167799 2 H py 46 -0.747726 2 H py
44 0.418496 2 H pz 24 0.268814 1 Ar py
47 -0.267957 2 H pz 21 -0.173797 1 Ar py
33 0.171029 1 Ar dxy
Vector 40 Occ=0.000000D+00 E= 3.305828D+00
MO Center= 1.3D+00, 4.2D-17, -1.5D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.167799 2 H pz 47 -0.747726 2 H pz
43 -0.418496 2 H py 25 0.268814 1 Ar pz
46 0.267957 2 H py 22 -0.173797 1 Ar pz
34 0.171029 1 Ar dxz
Vector 41 Occ=0.000000D+00 E= 3.492023D+00
MO Center= 1.2D+00, 3.2D-17, 7.4D-17, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.626442 1 Ar s 32 -1.669764 1 Ar dxx
35 -1.572241 1 Ar dyy 37 -1.572241 1 Ar dzz
42 -1.307260 2 H px 45 0.962671 2 H px
40 -0.822701 2 H s 23 0.772402 1 Ar px
5 -0.580965 1 Ar s 4 -0.577187 1 Ar s
Vector 42 Occ=0.000000D+00 E= 4.670157D+00
MO Center= -2.7D-02, 3.1D-16, 4.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.775798 1 Ar s 5 5.243044 1 Ar s
32 -4.839744 1 Ar dxx 35 -4.823397 1 Ar dyy
37 -4.823397 1 Ar dzz 4 -3.784341 1 Ar s
29 -3.205038 1 Ar dyy 31 -3.205038 1 Ar dzz
26 -3.188264 1 Ar dxx 13 -1.143943 1 Ar s
Vector 43 Occ=0.000000D+00 E= 1.302269D+01
MO Center= -5.0D-02, -2.9D-16, -3.9D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.658298 1 Ar py 11 -2.021435 1 Ar py
21 -1.584722 1 Ar py 24 0.780853 1 Ar py
8 -0.649619 1 Ar py 15 -0.287419 1 Ar py
19 0.285315 1 Ar pz 12 -0.216961 1 Ar pz
22 -0.170088 1 Ar pz
Vector 44 Occ=0.000000D+00 E= 1.302269D+01
MO Center= -5.0D-02, 7.4D-17, -5.1D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.658298 1 Ar pz 12 -2.021435 1 Ar pz
22 -1.584722 1 Ar pz 25 0.780853 1 Ar pz
9 -0.649619 1 Ar pz 16 -0.287419 1 Ar pz
18 -0.285315 1 Ar py 11 0.216961 1 Ar py
21 0.170088 1 Ar py
Vector 45 Occ=0.000000D+00 E= 1.331668D+01
MO Center= -3.5D-02, -2.7D-18, 1.2D-17, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.883827 1 Ar px 10 -2.078075 1 Ar px
20 -2.079022 1 Ar px 7 -0.689401 1 Ar px
23 0.668371 1 Ar px 32 -0.488206 1 Ar dxx
39 0.482088 2 H s 45 -0.434349 2 H px
14 -0.310824 1 Ar px 13 -0.183112 1 Ar s
Vector 46 Occ=0.000000D+00 E= 1.548004D+01
MO Center= -5.7D-02, -3.2D-17, 8.0D-17, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.685792 1 Ar s 5 4.338601 1 Ar s
3 -3.178294 1 Ar s 26 -2.655638 1 Ar dxx
29 -2.658379 1 Ar dyy 31 -2.658379 1 Ar dzz
32 -2.240086 1 Ar dxx 35 -2.222440 1 Ar dyy
37 -2.222440 1 Ar dzz 4 1.350110 1 Ar s
Vector 47 Occ=0.000000D+00 E= 2.490767D+02
MO Center= -5.0D-02, -1.8D-18, -1.8D-18, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.988969 1 Ar s 3 -1.794661 1 Ar s
1 -1.563912 1 Ar s 6 1.255346 1 Ar s
5 0.957736 1 Ar s 4 0.808596 1 Ar s
26 -0.621916 1 Ar dxx 29 -0.621639 1 Ar dyy
31 -0.621639 1 Ar dzz 32 -0.486056 1 Ar dxx
Line search:
step= 1.00 grad=-2.0D-03 hess= 6.2D-04 energy= -527.701073 mode=downhill
new step= 1.62 predicted energy= -527.701309
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
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 Ar 18.0000 -0.03638856 0.00000000 0.00000000
2 H 1.0000 1.25062699 0.00000000 0.00000000
Atomic Mass
-----------
Ar 39.962400
H 1.007825
Effective nuclear repulsion energy (a.u.) 7.4009909807
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.1255828194 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ar 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.7010831545 5.28D-02 2.18D-02 13.1
2 -527.7012179297 2.00D-03 6.02D-04 14.2
3 -527.7012181210 2.50D-05 8.07D-06 15.7
Total DFT energy = -527.701218121028
One electron energy = -735.695422837808
Coulomb energy = 225.489491651238
Exchange-Corr. energy = -24.896277915150
Nuclear repulsion energy = 7.400990980691
Numeric. integr. density = 18.000004437938
Total iterative time = 2.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.155500D+02
MO Center= -3.6D-02, -9.9D-19, -2.4D-19, r^2= 2.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654552 1 Ar s 1 0.410410 1 Ar s
Vector 2 Occ=2.000000D+00 E=-1.156732D+01
MO Center= -3.5D-02, -4.0D-17, -6.9D-17, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598312 1 Ar s 3 0.519817 1 Ar s
2 -0.331558 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126748D+00
MO Center= -3.7D-02, 5.1D-17, 4.3D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970313 1 Ar px 10 0.189294 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.116397D+00
MO Center= -3.6D-02, -4.4D-17, 9.4D-18, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.966839 1 Ar py 11 0.188338 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.116397D+00
MO Center= -3.6D-02, 1.2D-18, 2.5D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.966839 1 Ar pz 12 0.188338 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.396687D+00
MO Center= 1.2D-01, -7.7D-15, 5.0D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751429 1 Ar s 4 -0.401026 1 Ar s
6 0.263232 1 Ar s 3 -0.244863 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.319799D-01
MO Center= 1.5D-01, 2.0D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.454246 1 Ar px 17 0.300131 1 Ar px
7 -0.260254 1 Ar px 39 0.223982 2 H s
5 -0.163539 1 Ar s 6 -0.153356 1 Ar s
38 0.151987 2 H s
Vector 8 Occ=2.000000D+00 E=-8.053267D-01
MO Center= -4.8D-03, 5.2D-14, -1.9D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.566577 1 Ar py 18 0.352361 1 Ar py
8 -0.302833 1 Ar py 24 0.232077 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.053267D-01
MO Center= -4.8D-03, -2.8D-16, -7.5D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.566577 1 Ar pz 19 0.352361 1 Ar pz
9 -0.302833 1 Ar pz 25 0.232077 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.593097D-01
MO Center= 9.0D-01, -4.2D-15, 7.4D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.819344 2 H s 6 -0.594264 1 Ar s
39 0.530591 2 H s 23 -0.371087 1 Ar px
20 -0.363067 1 Ar px 13 -0.282401 1 Ar s
17 -0.201960 1 Ar px 38 0.201700 2 H s
32 0.180899 1 Ar dxx 7 0.163273 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.845265D-01
MO Center= 4.1D-01, -1.6D-13, -1.9D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.225658 1 Ar s 40 -0.778678 2 H s
41 0.498914 2 H s 23 0.358434 1 Ar px
39 -0.305756 2 H s 5 -0.277019 1 Ar s
14 0.214495 1 Ar px 32 -0.178089 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.256699D-01
MO Center= -4.5D-01, 5.0D-14, -8.7D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.955573 1 Ar px 6 0.905676 1 Ar s
13 -0.812366 1 Ar s 41 0.490577 2 H s
32 -0.246193 1 Ar dxx
Vector 13 Occ=0.000000D+00 E=-1.146400D-01
MO Center= 8.2D-03, 8.4D-14, -8.3D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.217399 1 Ar py 24 -0.330509 1 Ar py
21 -0.194627 1 Ar py 18 -0.151586 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.146400D-01
MO Center= 8.2D-03, 2.0D-15, 2.0D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.217399 1 Ar pz 25 -0.330509 1 Ar pz
22 -0.194627 1 Ar pz 19 -0.151586 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-4.978519D-02
MO Center= 1.6D+00, -4.9D-14, 1.2D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.677118 1 Ar s 41 -2.800709 2 H s
6 -1.825638 1 Ar s 14 1.758136 1 Ar px
40 -0.902120 2 H s 5 0.373887 1 Ar s
35 0.345655 1 Ar dyy 37 0.345655 1 Ar dzz
32 0.206270 1 Ar dxx 39 0.186598 2 H s
Vector 16 Occ=0.000000D+00 E= 2.095167D-02
MO Center= 2.5D-01, -9.9D-17, -1.9D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.079819 1 Ar dxz 47 0.445022 2 H pz
28 0.380073 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.095167D-02
MO Center= 2.5D-01, -2.5D-15, 9.7D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.079819 1 Ar dxy 46 0.445022 2 H py
27 0.380073 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 9.522507D-02
MO Center= 8.0D-01, 1.2D-14, 2.3D-17, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.012032 2 H s 13 -1.985950 1 Ar s
14 -1.607197 1 Ar px 39 -0.974539 2 H s
6 -0.506806 1 Ar s 41 -0.468507 2 H s
35 0.248293 1 Ar dyy 37 0.248293 1 Ar dzz
32 -0.226054 1 Ar dxx 5 0.167803 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.208957D-01
MO Center= -3.6D-02, -1.8D-15, 1.4D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478743 1 Ar dyz 30 0.450599 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.208963D-01
MO Center= -3.6D-02, -1.5D-15, -2.1D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739372 1 Ar dyy 37 -0.739372 1 Ar dzz
29 0.225300 1 Ar dyy 31 -0.225300 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.475357D-01
MO Center= -3.7D-01, -2.3D-13, -4.3D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.495859 1 Ar px 14 -1.448310 1 Ar px
40 -1.277166 2 H s 41 1.100193 2 H s
20 -0.786405 1 Ar px 6 0.531687 1 Ar s
13 -0.509186 1 Ar s 45 0.421725 2 H px
7 0.150152 1 Ar px
Vector 22 Occ=0.000000D+00 E= 2.846427D-01
MO Center= -3.5D-02, 1.6D-13, -1.3D-16, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.361112 1 Ar py 15 -1.388647 1 Ar py
21 -1.131621 1 Ar py 8 0.163816 1 Ar py
33 -0.158608 1 Ar dxy
Vector 23 Occ=0.000000D+00 E= 2.846427D-01
MO Center= -3.5D-02, 1.6D-15, 7.3D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.361112 1 Ar pz 16 -1.388647 1 Ar pz
22 -1.131621 1 Ar pz 9 0.163816 1 Ar pz
34 -0.158608 1 Ar dxz
Vector 24 Occ=0.000000D+00 E= 3.284697D-01
MO Center= 4.5D-01, 1.1D-13, -1.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 13.048440 1 Ar s 5 -6.017116 1 Ar s
32 -3.253027 1 Ar dxx 13 -3.108232 1 Ar s
35 -2.728971 1 Ar dyy 37 -2.728971 1 Ar dzz
41 1.615786 2 H s 40 -0.878208 2 H s
39 0.441119 2 H s 14 -0.375021 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.608927D-01
MO Center= 5.5D-01, -3.0D-14, -5.7D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.173257 1 Ar s 5 -3.943543 1 Ar s
13 -2.549636 1 Ar s 35 -2.155201 1 Ar dyy
37 -2.155201 1 Ar dzz 23 1.799809 1 Ar px
40 1.595955 2 H s 14 -1.572757 1 Ar px
39 -1.503723 2 H s 32 -1.266193 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.207326D-01
MO Center= 8.6D-01, -6.0D-17, 4.4D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.250877 1 Ar dxz 47 -1.190019 2 H pz
25 0.753024 1 Ar pz 28 0.336024 1 Ar dxz
16 -0.171527 1 Ar pz
Vector 27 Occ=0.000000D+00 E= 5.207326D-01
MO Center= 8.6D-01, -2.8D-16, -1.6D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.250877 1 Ar dxy 46 -1.190019 2 H py
24 0.753024 1 Ar py 27 0.336024 1 Ar dxy
15 -0.171527 1 Ar py
Vector 28 Occ=0.000000D+00 E= 9.992575D-01
MO Center= 1.1D+00, 2.4D-16, -1.0D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.358609 1 Ar s 45 2.708601 2 H px
5 -2.650611 1 Ar s 39 -2.406591 2 H s
23 1.893186 1 Ar px 40 -1.755336 2 H s
35 -1.586692 1 Ar dyy 37 -1.586692 1 Ar dzz
20 1.367426 1 Ar px 41 0.663967 2 H s
Vector 29 Occ=0.000000D+00 E= 1.590498D+00
MO Center= 6.9D-03, -4.1D-15, 6.0D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.827954 1 Ar s 32 -5.961121 1 Ar dxx
35 -5.612536 1 Ar dyy 37 -5.612536 1 Ar dzz
5 -4.550350 1 Ar s 13 -1.920349 1 Ar s
4 -1.226280 1 Ar s 39 0.832167 2 H s
41 0.789273 2 H s 29 -0.612589 1 Ar dyy
Vector 30 Occ=0.000000D+00 E= 2.023929D+00
MO Center= -9.3D-03, 1.6D-14, 2.3D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.571981 1 Ar py 18 -2.098950 1 Ar py
24 -1.593036 1 Ar py 15 0.611521 1 Ar py
8 0.538774 1 Ar py 11 0.200556 1 Ar py
Vector 31 Occ=0.000000D+00 E= 2.023929D+00
MO Center= -9.3D-03, 1.4D-15, -4.6D-18, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.571981 1 Ar pz 19 -2.098950 1 Ar pz
25 -1.593036 1 Ar pz 16 0.611521 1 Ar pz
9 0.538774 1 Ar pz 12 0.200556 1 Ar pz
Vector 32 Occ=0.000000D+00 E= 2.060624D+00
MO Center= 5.6D-01, 7.3D-16, -3.3D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.458212 1 Ar s 39 -3.152159 2 H s
20 2.567643 1 Ar px 17 -1.408306 1 Ar px
45 1.312335 2 H px 40 1.226799 2 H s
38 1.172165 2 H s 5 -0.759474 1 Ar s
35 -0.726302 1 Ar dyy 37 -0.726302 1 Ar dzz
Vector 33 Occ=0.000000D+00 E= 2.142639D+00
MO Center= -3.6D-02, -8.4D-16, -2.2D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.895537 1 Ar dyz 36 -1.268628 1 Ar dyz
Vector 34 Occ=0.000000D+00 E= 2.142640D+00
MO Center= -3.6D-02, -5.9D-15, -3.2D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.947768 1 Ar dyy 31 -0.947768 1 Ar dzz
35 -0.634314 1 Ar dyy 37 0.634314 1 Ar dzz
Vector 35 Occ=0.000000D+00 E= 2.225589D+00
MO Center= 4.0D-01, -1.4D-14, -9.7D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.563493 1 Ar s 39 -2.457253 2 H s
23 1.768085 1 Ar px 5 -1.740289 1 Ar s
35 -1.688873 1 Ar dyy 37 -1.688873 1 Ar dzz
20 -1.325884 1 Ar px 17 1.284401 1 Ar px
38 1.193795 2 H s 13 -1.153247 1 Ar s
Vector 36 Occ=0.000000D+00 E= 2.230352D+00
MO Center= -6.2D-02, 1.1D-14, 1.9D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.879751 1 Ar dxy 33 -1.520956 1 Ar dxy
46 0.314814 2 H py 28 0.309339 1 Ar dxz
34 -0.250294 1 Ar dxz 24 -0.180293 1 Ar py
Vector 37 Occ=0.000000D+00 E= 2.230352D+00
MO Center= -6.2D-02, -9.1D-16, 5.7D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.879751 1 Ar dxz 34 -1.520956 1 Ar dxz
47 0.314814 2 H pz 27 -0.309339 1 Ar dxy
33 0.250294 1 Ar dxy 25 -0.180293 1 Ar pz
Vector 38 Occ=0.000000D+00 E= 2.494965D+00
MO Center= 1.1D-01, 7.3D-16, -3.8D-16, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.459897 1 Ar px 6 2.224230 1 Ar s
39 -2.101056 2 H s 32 1.708970 1 Ar dxx
17 -1.329197 1 Ar px 45 1.291924 2 H px
5 -0.954677 1 Ar s 26 -0.902581 1 Ar dxx
35 -0.797597 1 Ar dyy 37 -0.797597 1 Ar dzz
Vector 39 Occ=0.000000D+00 E= 3.300389D+00
MO Center= 1.2D+00, 4.1D-16, -7.0D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.220525 2 H py 46 -0.787109 2 H py
24 0.297351 1 Ar py 44 -0.223971 2 H pz
21 -0.192666 1 Ar py 33 0.180486 1 Ar dxy
18 0.161871 1 Ar py
Vector 40 Occ=0.000000D+00 E= 3.300389D+00
MO Center= 1.2D+00, 5.4D-17, 1.0D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.220525 2 H pz 47 -0.787109 2 H pz
25 0.297351 1 Ar pz 43 0.223971 2 H py
22 -0.192666 1 Ar pz 34 0.180486 1 Ar dxz
19 0.161871 1 Ar pz
Vector 41 Occ=0.000000D+00 E= 3.491383D+00
MO Center= 1.2D+00, -1.1D-17, -6.3D-17, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.534273 1 Ar s 32 -1.577883 1 Ar dxx
35 -1.545256 1 Ar dyy 37 -1.545256 1 Ar dzz
42 -1.295548 2 H px 45 0.978622 2 H px
40 -0.869702 2 H s 23 0.744862 1 Ar px
26 -0.618915 1 Ar dxx 5 -0.582970 1 Ar s
Vector 42 Occ=0.000000D+00 E= 4.674372D+00
MO Center= -1.5D-02, -9.4D-17, 9.3D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.780743 1 Ar s 5 5.244384 1 Ar s
32 -4.848112 1 Ar dxx 35 -4.828960 1 Ar dyy
37 -4.828960 1 Ar dzz 4 -3.788319 1 Ar s
29 -3.210792 1 Ar dyy 31 -3.210792 1 Ar dzz
26 -3.184749 1 Ar dxx 13 -1.155807 1 Ar s
Vector 43 Occ=0.000000D+00 E= 1.302058D+01
MO Center= -3.7D-02, 9.2D-16, -1.5D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.673860 1 Ar py 11 -2.033038 1 Ar py
21 -1.594358 1 Ar py 24 0.784774 1 Ar py
8 -0.653384 1 Ar py 15 -0.289036 1 Ar py
Vector 44 Occ=0.000000D+00 E= 1.302058D+01
MO Center= -3.7D-02, 1.7D-17, -2.5D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.673860 1 Ar pz 12 -2.033038 1 Ar pz
22 -1.594358 1 Ar pz 25 0.784774 1 Ar pz
9 -0.653384 1 Ar pz 16 -0.289036 1 Ar pz
Vector 45 Occ=0.000000D+00 E= 1.333305D+01
MO Center= -1.8D-02, 4.0D-17, 3.1D-17, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.893980 1 Ar px 20 -2.130136 1 Ar px
10 -2.079926 1 Ar px 7 -0.691033 1 Ar px
23 0.644907 1 Ar px 39 0.562420 2 H s
32 -0.511455 1 Ar dxx 45 -0.488022 2 H px
14 -0.301346 1 Ar px 13 -0.176156 1 Ar s
Vector 46 Occ=0.000000D+00 E= 1.548071D+01
MO Center= -4.4D-02, -5.0D-16, 1.3D-16, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.703127 1 Ar s 5 4.339408 1 Ar s
3 -3.178205 1 Ar s 26 -2.658354 1 Ar dxx
29 -2.661886 1 Ar dyy 31 -2.661886 1 Ar dzz
32 -2.248842 1 Ar dxx 35 -2.229455 1 Ar dyy
37 -2.229455 1 Ar dzz 4 1.346426 1 Ar s
Vector 47 Occ=0.000000D+00 E= 2.490778D+02
MO Center= -3.6D-02, -4.0D-18, -1.0D-23, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.988999 1 Ar s 3 -1.794824 1 Ar s
1 -1.563918 1 Ar s 6 1.258942 1 Ar s
5 0.957980 1 Ar s 4 0.808093 1 Ar s
26 -0.622557 1 Ar dxx 29 -0.622319 1 Ar dyy
31 -0.622319 1 Ar dzz 32 -0.487182 1 Ar dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.068764 0.000000 0.000000 0.003376 -0.000000 -0.000000
2 H 2.363342 0.000000 0.000000 -0.003376 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.11 |
----------------------------------------
| WALL | 0.01 | 0.12 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -527.70121812 -1.5D-03 0.00338 0.00338 0.03823 0.06621 22.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.28702 -0.00338
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ar 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.7012253436 1.71D-02 6.81D-03 18.0
2 -527.7012394393 1.42D-04 4.82D-05 19.5
Total DFT energy = -527.701239439271
One electron energy = -735.617642648874
Coulomb energy = 225.458488888777
Exchange-Corr. energy = -24.894381287022
Nuclear repulsion energy = 7.352295607848
Numeric. integr. density = 18.000004839303
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.155494D+02
MO Center= -4.1D-02, -1.1D-18, -2.2D-19, r^2= 2.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654553 1 Ar s 1 0.410410 1 Ar s
Vector 2 Occ=2.000000D+00 E=-1.156658D+01
MO Center= -3.9D-02, 5.1D-16, -1.4D-16, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598310 1 Ar s 3 0.519824 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126015D+00
MO Center= -4.2D-02, 1.0D-16, 1.0D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970320 1 Ar px 10 0.189296 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115671D+00
MO Center= -4.1D-02, -5.6D-16, 1.7D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.936138 1 Ar py 9 -0.256738 1 Ar pz
11 0.182355 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.115671D+00
MO Center= -4.1D-02, -1.8D-17, -8.2D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.936138 1 Ar pz 8 0.256738 1 Ar py
12 0.182355 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.394929D+00
MO Center= 1.1D-01, -7.8D-15, 5.4D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.752050 1 Ar s 4 -0.401284 1 Ar s
6 0.263630 1 Ar s 3 -0.245087 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.298279D-01
MO Center= 1.5D-01, 2.0D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455325 1 Ar px 17 0.299663 1 Ar px
7 -0.260114 1 Ar px 39 0.224363 2 H s
5 -0.160830 1 Ar s 6 -0.152686 1 Ar s
38 0.151072 2 H s
Vector 8 Occ=2.000000D+00 E=-8.044794D-01
MO Center= -9.3D-03, 5.2D-14, -1.0D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.556233 1 Ar py 18 0.345889 1 Ar py
8 -0.297290 1 Ar py 24 0.228220 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.044794D-01
MO Center= -9.3D-03, 9.3D-17, 8.9D-16, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.556233 1 Ar pz 19 0.345889 1 Ar pz
9 -0.297290 1 Ar pz 25 0.228220 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.622834D-01
MO Center= 9.1D-01, -4.1D-15, 8.1D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.805704 2 H s 6 -0.580187 1 Ar s
39 0.530500 2 H s 23 -0.366336 1 Ar px
20 -0.362972 1 Ar px 13 -0.272507 1 Ar s
17 -0.202752 1 Ar px 38 0.202940 2 H s
32 0.177323 1 Ar dxx 7 0.163884 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.841354D-01
MO Center= 4.0D-01, -1.4D-13, -1.1D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.219596 1 Ar s 40 -0.771176 2 H s
41 0.504341 2 H s 23 0.353957 1 Ar px
39 -0.303198 2 H s 5 -0.271669 1 Ar s
14 0.209476 1 Ar px 32 -0.174183 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254528D-01
MO Center= -4.4D-01, -1.6D-13, -1.2D-14, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.950994 1 Ar px 6 0.911535 1 Ar s
13 -0.820372 1 Ar s 41 0.502632 2 H s
32 -0.247607 1 Ar dxx 40 -0.150900 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145676D-01
MO Center= 4.7D-03, 2.7D-13, -5.3D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.199687 1 Ar py 24 -0.326440 1 Ar py
16 -0.239714 1 Ar pz 21 -0.191310 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.145676D-01
MO Center= 4.7D-03, 1.1D-14, 5.6D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.199687 1 Ar pz 25 -0.326440 1 Ar pz
15 0.239714 1 Ar py 22 -0.191310 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-5.007381D-02
MO Center= 1.6D+00, -4.2D-14, 1.7D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.653417 1 Ar s 41 -2.779856 2 H s
6 -1.820935 1 Ar s 14 1.763227 1 Ar px
40 -0.904661 2 H s 5 0.374697 1 Ar s
35 0.345679 1 Ar dyy 37 0.345679 1 Ar dzz
32 0.204428 1 Ar dxx 39 0.185264 2 H s
Vector 16 Occ=0.000000D+00 E= 2.168118D-02
MO Center= 2.5D-01, -2.0D-18, -1.7D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.033148 1 Ar dxz 47 0.425634 2 H pz
28 0.362316 1 Ar dxz 33 -0.319950 1 Ar dxy
Vector 17 Occ=0.000000D+00 E= 2.168118D-02
MO Center= 2.5D-01, -1.5D-15, -3.9D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.033148 1 Ar dxy 46 0.425634 2 H py
27 0.362316 1 Ar dxy 34 0.319950 1 Ar dxz
Vector 18 Occ=0.000000D+00 E= 9.538562D-02
MO Center= 8.1D-01, 6.5D-15, 2.6D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.982683 2 H s 13 -1.935058 1 Ar s
14 -1.585190 1 Ar px 39 -0.977021 2 H s
6 -0.495903 1 Ar s 41 -0.495322 2 H s
35 0.246097 1 Ar dyy 37 0.246097 1 Ar dzz
32 -0.228529 1 Ar dxx 5 0.162936 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.216418D-01
MO Center= -4.1D-02, -9.3D-16, 3.5D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478801 1 Ar dyz 30 0.450513 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.216420D-01
MO Center= -4.1D-02, -1.3D-15, 2.2D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739400 1 Ar dyy 37 -0.739400 1 Ar dzz
29 0.225257 1 Ar dyy 31 -0.225257 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.469459D-01
MO Center= -3.5D-01, -2.0D-13, -4.8D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.479266 1 Ar px 14 -1.451734 1 Ar px
40 -1.276664 2 H s 41 1.115788 2 H s
20 -0.785178 1 Ar px 6 0.617128 1 Ar s
13 -0.542158 1 Ar s 45 0.419617 2 H px
Vector 22 Occ=0.000000D+00 E= 2.849065D-01
MO Center= -3.9D-02, -1.0D-14, 1.3D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.351869 1 Ar pz 16 -1.383425 1 Ar pz
22 -1.127735 1 Ar pz 24 -0.189422 1 Ar py
9 0.163236 1 Ar pz 34 -0.162297 1 Ar dxz
Vector 23 Occ=0.000000D+00 E= 2.849065D-01
MO Center= -3.9D-02, 8.8D-14, 6.7D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.351869 1 Ar py 15 -1.383425 1 Ar py
21 -1.127735 1 Ar py 25 0.189422 1 Ar pz
8 0.163236 1 Ar py 33 -0.162297 1 Ar dxy
Vector 24 Occ=0.000000D+00 E= 3.276171D-01
MO Center= 4.2D-01, 1.6D-13, -6.7D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.981286 1 Ar s 5 -5.986293 1 Ar s
32 -3.242749 1 Ar dxx 13 -3.080297 1 Ar s
35 -2.716080 1 Ar dyy 37 -2.716080 1 Ar dzz
41 1.589166 2 H s 40 -0.862826 2 H s
39 0.444833 2 H s 14 -0.351462 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.583861D-01
MO Center= 5.5D-01, -2.8D-14, -1.2D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.223867 1 Ar s 5 -3.965571 1 Ar s
13 -2.551003 1 Ar s 35 -2.162318 1 Ar dyy
37 -2.162318 1 Ar dzz 23 1.810552 1 Ar px
14 -1.579623 1 Ar px 40 1.578759 2 H s
39 -1.491087 2 H s 32 -1.286019 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.179334D-01
MO Center= 8.6D-01, 1.1D-15, 9.1D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.953931 1 Ar dxy 46 -0.908907 2 H py
34 0.798228 1 Ar dxz 47 -0.760553 2 H pz
24 0.579497 1 Ar py 25 0.484910 1 Ar pz
27 0.257976 1 Ar dxy 28 0.215869 1 Ar dxz
Vector 27 Occ=0.000000D+00 E= 5.179334D-01
MO Center= 8.6D-01, 1.2D-15, -1.4D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.953931 1 Ar dxz 47 -0.908907 2 H pz
33 -0.798228 1 Ar dxy 46 0.760553 2 H py
25 0.579497 1 Ar pz 24 -0.484910 1 Ar py
28 0.257976 1 Ar dxz 27 -0.215869 1 Ar dxy
Vector 28 Occ=0.000000D+00 E= 9.944694D-01
MO Center= 1.1D+00, 3.8D-16, -7.5D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.363482 1 Ar s 5 -2.689987 1 Ar s
45 2.672708 2 H px 39 -2.318783 2 H s
23 1.885319 1 Ar px 40 -1.754837 2 H s
35 -1.601131 1 Ar dyy 37 -1.601131 1 Ar dzz
20 1.317330 1 Ar px 41 0.667126 2 H s
Vector 29 Occ=0.000000D+00 E= 1.590792D+00
MO Center= 2.0D-03, -1.2D-15, 1.4D-14, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.827480 1 Ar s 32 -5.950944 1 Ar dxx
35 -5.611626 1 Ar dyy 37 -5.611626 1 Ar dzz
5 -4.538198 1 Ar s 13 -1.918883 1 Ar s
4 -1.227914 1 Ar s 39 0.801340 2 H s
41 0.784336 2 H s 29 -0.613361 1 Ar dyy
Vector 30 Occ=0.000000D+00 E= 2.024549D+00
MO Center= -1.3D-02, 4.0D-16, -9.2D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.551930 1 Ar pz 19 -2.082784 1 Ar pz
25 -1.581184 1 Ar pz 16 0.606886 1 Ar pz
9 0.534628 1 Ar pz 21 0.337900 1 Ar py
18 -0.275780 1 Ar py 24 -0.209364 1 Ar py
12 0.199033 1 Ar pz
Vector 31 Occ=0.000000D+00 E= 2.024549D+00
MO Center= -1.3D-02, 1.3D-14, 9.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.551930 1 Ar py 18 -2.082784 1 Ar py
24 -1.581184 1 Ar py 15 0.606886 1 Ar py
8 0.534628 1 Ar py 22 -0.337900 1 Ar pz
19 0.275780 1 Ar pz 25 0.209364 1 Ar pz
11 0.199033 1 Ar py
Vector 32 Occ=0.000000D+00 E= 2.062624D+00
MO Center= 5.5D-01, -8.2D-16, -7.4D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.336716 1 Ar s 39 -3.088924 2 H s
20 2.571971 1 Ar px 17 -1.430281 1 Ar px
45 1.294917 2 H px 40 1.204874 2 H s
38 1.159500 2 H s 5 -0.748959 1 Ar s
35 -0.699853 1 Ar dyy 37 -0.699853 1 Ar dzz
Vector 33 Occ=0.000000D+00 E= 2.143413D+00
MO Center= -4.1D-02, -3.2D-16, -2.6D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.895557 1 Ar dyz 36 -1.268561 1 Ar dyz
Vector 34 Occ=0.000000D+00 E= 2.143414D+00
MO Center= -4.1D-02, -2.5D-15, 2.6D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.947779 1 Ar dyy 31 -0.947779 1 Ar dzz
35 -0.634281 1 Ar dyy 37 0.634281 1 Ar dzz
Vector 35 Occ=0.000000D+00 E= 2.223223D+00
MO Center= 4.1D-01, -1.8D-14, 1.3D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.493504 1 Ar s 39 -2.475572 2 H s
23 1.760316 1 Ar px 5 -1.731014 1 Ar s
35 -1.666318 1 Ar dyy 37 -1.666318 1 Ar dzz
20 -1.311025 1 Ar px 17 1.275378 1 Ar px
38 1.206508 2 H s 13 -1.141473 1 Ar s
Vector 36 Occ=0.000000D+00 E= 2.230158D+00
MO Center= -6.6D-02, 1.1D-14, 3.1D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.837461 1 Ar dxy 33 -1.481766 1 Ar dxy
28 0.501987 1 Ar dxz 34 -0.404813 1 Ar dxz
46 0.305711 2 H py 24 -0.178990 1 Ar py
Vector 37 Occ=0.000000D+00 E= 2.230158D+00
MO Center= -6.6D-02, 2.6D-15, -9.2D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.837461 1 Ar dxz 34 -1.481766 1 Ar dxz
27 -0.501987 1 Ar dxy 33 0.404813 1 Ar dxy
47 0.305711 2 H pz 25 -0.178990 1 Ar pz
Vector 38 Occ=0.000000D+00 E= 2.499316D+00
MO Center= 1.1D-01, 7.5D-16, -6.0D-16, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.378880 1 Ar px 6 2.293324 1 Ar s
39 -2.031103 2 H s 32 1.653299 1 Ar dxx
17 -1.296668 1 Ar px 45 1.275728 2 H px
5 -0.994624 1 Ar s 26 -0.914160 1 Ar dxx
35 -0.825000 1 Ar dyy 37 -0.825000 1 Ar dzz
Vector 39 Occ=0.000000D+00 E= 3.302197D+00
MO Center= 1.3D+00, -1.0D-17, -3.8D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.210006 2 H pz 47 -0.778490 2 H pz
25 0.289634 1 Ar pz 43 0.274657 2 H py
22 -0.187665 1 Ar pz 34 0.178126 1 Ar dxz
46 -0.176708 2 H py 19 0.157795 1 Ar pz
Vector 40 Occ=0.000000D+00 E= 3.302197D+00
MO Center= 1.3D+00, 3.3D-16, -8.8D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.210006 2 H py 46 -0.778490 2 H py
24 0.289634 1 Ar py 44 -0.274657 2 H pz
21 -0.187665 1 Ar py 33 0.178126 1 Ar dxy
47 0.176708 2 H pz 18 0.157795 1 Ar py
Vector 41 Occ=0.000000D+00 E= 3.490440D+00
MO Center= 1.2D+00, 6.5D-17, -2.3D-16, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.571463 1 Ar s 32 -1.611261 1 Ar dxx
35 -1.556539 1 Ar dyy 37 -1.556539 1 Ar dzz
42 -1.299693 2 H px 45 0.972873 2 H px
40 -0.854737 2 H s 23 0.754318 1 Ar px
26 -0.602965 1 Ar dxx 5 -0.581543 1 Ar s
Vector 42 Occ=0.000000D+00 E= 4.673082D+00
MO Center= -1.8D-02, 1.5D-16, 5.1D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.776417 1 Ar s 5 5.244073 1 Ar s
32 -4.844454 1 Ar dxx 35 -4.826351 1 Ar dyy
37 -4.826351 1 Ar dzz 4 -3.786672 1 Ar s
29 -3.208588 1 Ar dyy 31 -3.208588 1 Ar dzz
26 -3.185747 1 Ar dxx 13 -1.151822 1 Ar s
Vector 43 Occ=0.000000D+00 E= 1.302126D+01
MO Center= -4.1D-02, -1.3D-16, -1.8D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.669541 1 Ar py 11 -2.029827 1 Ar py
21 -1.591660 1 Ar py 24 0.783727 1 Ar py
8 -0.652341 1 Ar py 15 -0.288592 1 Ar py
19 0.151759 1 Ar pz
Vector 44 Occ=0.000000D+00 E= 1.302126D+01
MO Center= -4.1D-02, 5.2D-17, -5.3D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.669541 1 Ar pz 12 -2.029827 1 Ar pz
22 -1.591660 1 Ar pz 25 0.783727 1 Ar pz
9 -0.652341 1 Ar pz 16 -0.288592 1 Ar pz
18 -0.151759 1 Ar py
Vector 45 Occ=0.000000D+00 E= 1.332730D+01
MO Center= -2.3D-02, 4.3D-17, 1.7D-17, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.890668 1 Ar px 20 -2.113351 1 Ar px
10 -2.079307 1 Ar px 7 -0.690482 1 Ar px
23 0.652551 1 Ar px 39 0.535708 2 H s
32 -0.503723 1 Ar dxx 45 -0.470487 2 H px
14 -0.304458 1 Ar px 13 -0.178470 1 Ar s
Vector 46 Occ=0.000000D+00 E= 1.548050D+01
MO Center= -4.8D-02, 6.6D-17, 7.4D-17, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.697049 1 Ar s 5 4.339247 1 Ar s
3 -3.178245 1 Ar s 26 -2.657471 1 Ar dxx
29 -2.660711 1 Ar dyy 31 -2.660711 1 Ar dzz
32 -2.245840 1 Ar dxx 35 -2.227043 1 Ar dyy
37 -2.227043 1 Ar dzz 4 1.347677 1 Ar s
Vector 47 Occ=0.000000D+00 E= 2.490774D+02
MO Center= -4.1D-02, -6.3D-18, 1.3D-18, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.988990 1 Ar s 3 -1.794773 1 Ar s
1 -1.563916 1 Ar s 6 1.257663 1 Ar s
5 0.957920 1 Ar s 4 0.808268 1 Ar s
26 -0.622347 1 Ar dxx 29 -0.622090 1 Ar dyy
31 -0.622090 1 Ar dzz 32 -0.486791 1 Ar dxx
Line search:
step= 1.00 grad=-5.4D-05 hess= 3.3D-05 energy= -527.701239 mode=downhill
new step= 0.82 predicted energy= -527.701240
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ar 18.0000 -0.03989342 0.00000000 0.00000000
2 H 1.0000 1.25413184 0.00000000 0.00000000
Atomic Mass
-----------
Ar 39.962400
H 1.007825
Effective nuclear repulsion energy (a.u.) 7.3608999882
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.0129882494 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ar 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.7012399708 3.02D-03 1.20D-03 20.9
2 -527.7012404133 2.60D-05 8.97D-06 22.4
Total DFT energy = -527.701240413307
One electron energy = -735.631222963916
Coulomb energy = 225.463790528341
Exchange-Corr. energy = -24.894707965897
Nuclear repulsion energy = 7.360899988165
Numeric. integr. density = 18.000004793314
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.155496D+02
MO Center= -4.0D-02, -1.0D-18, -2.3D-19, r^2= 2.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654553 1 Ar s 1 0.410410 1 Ar s
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, 5.5D-17, -1.6D-16, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126158D+00
MO Center= -4.1D-02, 2.0D-16, 4.5D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970318 1 Ar px 10 0.189296 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115812D+00
MO Center= -4.0D-02, -9.0D-17, -8.6D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.710901 1 Ar py 9 0.660974 1 Ar pz
Vector 5 Occ=2.000000D+00 E=-9.115812D+00
MO Center= -4.0D-02, -1.4D-16, 1.6D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.710901 1 Ar pz 8 0.660974 1 Ar py
Vector 6 Occ=2.000000D+00 E=-1.395244D+00
MO Center= 1.1D-01, -7.8D-15, 5.1D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751948 1 Ar s 4 -0.401240 1 Ar s
6 0.263551 1 Ar s 3 -0.245047 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.302100D-01
MO Center= 1.5D-01, 2.0D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455127 1 Ar px 17 0.299738 1 Ar px
7 -0.260134 1 Ar px 39 0.224320 2 H s
5 -0.161318 1 Ar s 6 -0.152801 1 Ar s
38 0.151237 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046351D-01
MO Center= -8.5D-03, 4.1D-14, 1.7D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.522315 1 Ar py 18 0.324806 1 Ar py
8 -0.279165 1 Ar py 22 0.220202 1 Ar pz
24 0.214236 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.046351D-01
MO Center= -8.5D-03, 1.1D-14, -2.6D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.522315 1 Ar pz 19 0.324806 1 Ar pz
9 -0.279165 1 Ar pz 21 -0.220202 1 Ar py
25 0.214236 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.617532D-01
MO Center= 9.1D-01, -4.1D-15, 7.8D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808103 2 H s 6 -0.582654 1 Ar s
39 0.530511 2 H s 23 -0.367176 1 Ar px
20 -0.362999 1 Ar px 13 -0.274237 1 Ar s
17 -0.202619 1 Ar px 38 0.202717 2 H s
32 0.177953 1 Ar dxx 7 0.163782 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842050D-01
MO Center= 4.0D-01, -1.7D-13, -2.8D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220684 1 Ar s 40 -0.772509 2 H s
41 0.503372 2 H s 23 0.354751 1 Ar px
39 -0.303644 2 H s 5 -0.272618 1 Ar s
14 0.210356 1 Ar px 32 -0.174874 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254919D-01
MO Center= -4.4D-01, 2.5D-15, -9.0D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951842 1 Ar px 6 0.910479 1 Ar s
13 -0.818878 1 Ar s 41 0.500472 2 H s
32 -0.247358 1 Ar dxx 40 -0.150428 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145813D-01
MO Center= 5.3D-03, 1.4D-13, 4.8D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.222733 1 Ar py 24 -0.332573 1 Ar py
21 -0.195074 1 Ar py 18 -0.152277 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.145813D-01
MO Center= 5.3D-03, -2.8D-16, 1.3D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.222733 1 Ar pz 25 -0.332573 1 Ar pz
22 -0.195074 1 Ar pz 19 -0.152277 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-5.002259D-02
MO Center= 1.6D+00, -2.5D-14, 1.5D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657632 1 Ar s 41 -2.783568 2 H s
6 -1.821753 1 Ar s 14 1.762322 1 Ar px
40 -0.904215 2 H s 5 0.374544 1 Ar s
35 0.345672 1 Ar dyy 37 0.345672 1 Ar dzz
32 0.204751 1 Ar dxx 39 0.185502 2 H s
Vector 16 Occ=0.000000D+00 E= 2.154977D-02
MO Center= 2.5D-01, 1.5D-17, 7.9D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.078445 1 Ar dxz 47 0.444313 2 H pz
28 0.378448 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.154977D-02
MO Center= 2.5D-01, -2.0D-15, 4.5D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.078445 1 Ar dxy 46 0.444313 2 H py
27 0.378448 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 9.535776D-02
MO Center= 8.1D-01, 7.7D-15, 1.3D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987856 2 H s 13 -1.944054 1 Ar s
14 -1.589096 1 Ar px 39 -0.976578 2 H s
6 -0.497768 1 Ar s 41 -0.490578 2 H s
35 0.246477 1 Ar dyy 37 0.246477 1 Ar dzz
32 -0.228110 1 Ar dxx 5 0.163772 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215043D-01
MO Center= -4.0D-02, -1.6D-15, 7.9D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478789 1 Ar dyz 30 0.450531 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215046D-01
MO Center= -4.0D-02, -7.3D-16, 5.0D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739395 1 Ar dyy 37 -0.739395 1 Ar dzz
29 0.225265 1 Ar dyy 31 -0.225265 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470516D-01
MO Center= -3.5D-01, -2.1D-13, -3.5D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482262 1 Ar px 14 -1.451164 1 Ar px
40 -1.276739 2 H s 41 1.113048 2 H s
20 -0.785444 1 Ar px 6 0.601890 1 Ar s
13 -0.536335 1 Ar s 45 0.419977 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848575D-01
MO Center= -3.9D-02, 1.7D-15, 4.1D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.359487 1 Ar pz 16 -1.387869 1 Ar pz
22 -1.131289 1 Ar pz 9 0.163754 1 Ar pz
34 -0.162046 1 Ar dxz
Vector 23 Occ=0.000000D+00 E= 2.848575D-01
MO Center= -3.9D-02, 8.6D-14, -1.9D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359487 1 Ar py 15 -1.387869 1 Ar py
21 -1.131289 1 Ar py 8 0.163754 1 Ar py
33 -0.162046 1 Ar dxy
Vector 24 Occ=0.000000D+00 E= 3.277650D-01
MO Center= 4.2D-01, 1.5D-13, 5.4D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.993213 1 Ar s 5 -5.991759 1 Ar s
32 -3.244602 1 Ar dxx 13 -3.085296 1 Ar s
35 -2.718357 1 Ar dyy 37 -2.718357 1 Ar dzz
41 1.593924 2 H s 40 -0.865568 2 H s
39 0.444207 2 H s 14 -0.355677 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588296D-01
MO Center= 5.5D-01, -2.7D-14, -2.2D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215011 1 Ar s 5 -3.961723 1 Ar s
13 -2.550764 1 Ar s 35 -2.161084 1 Ar dyy
37 -2.161084 1 Ar dzz 23 1.808662 1 Ar px
14 -1.578402 1 Ar px 40 1.581782 2 H s
39 -1.493356 2 H s 32 -1.282507 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184314D-01
MO Center= 8.6D-01, 8.4D-17, -8.5D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.242760 1 Ar dxz 47 -1.183789 2 H pz
25 0.753737 1 Ar pz 28 0.335690 1 Ar dxz
16 -0.172163 1 Ar pz
Vector 27 Occ=0.000000D+00 E= 5.184314D-01
MO Center= 8.6D-01, 2.2D-15, 1.8D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.242760 1 Ar dxy 46 -1.183789 2 H py
24 0.753737 1 Ar py 27 0.335690 1 Ar dxy
15 -0.172163 1 Ar py
Vector 28 Occ=0.000000D+00 E= 9.953199D-01
MO Center= 1.1D+00, 1.5D-17, -6.8D-17, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.362624 1 Ar s 5 -2.683114 1 Ar s
45 2.679010 2 H px 39 -2.334129 2 H s
23 1.886685 1 Ar px 40 -1.754963 2 H s
35 -1.598601 1 Ar dyy 37 -1.598601 1 Ar dzz
20 1.326122 1 Ar px 41 0.666572 2 H s
Vector 29 Occ=0.000000D+00 E= 1.590738D+00
MO Center= 2.8D-03, -1.9D-15, 6.8D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.827575 1 Ar s 32 -5.952746 1 Ar dxx
35 -5.611783 1 Ar dyy 37 -5.611783 1 Ar dzz
5 -4.540323 1 Ar s 13 -1.919163 1 Ar s
4 -1.227628 1 Ar s 39 0.806756 2 H s
41 0.785215 2 H s 29 -0.613226 1 Ar dyy
Vector 30 Occ=0.000000D+00 E= 2.024433D+00
MO Center= -1.2D-02, 1.1D-14, 2.8D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.561348 1 Ar py 18 -2.090434 1 Ar py
24 -1.586919 1 Ar py 15 0.609103 1 Ar py
8 0.536591 1 Ar py 22 0.257439 1 Ar pz
19 -0.210108 1 Ar pz 11 0.199760 1 Ar py
25 -0.159500 1 Ar pz
Vector 31 Occ=0.000000D+00 E= 2.024433D+00
MO Center= -1.2D-02, 3.1D-15, -3.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.561348 1 Ar pz 19 -2.090434 1 Ar pz
25 -1.586919 1 Ar pz 16 0.609103 1 Ar pz
9 0.536591 1 Ar pz 21 -0.257439 1 Ar py
18 0.210108 1 Ar py 12 0.199760 1 Ar pz
24 0.159500 1 Ar py
Vector 32 Occ=0.000000D+00 E= 2.062280D+00
MO Center= 5.5D-01, -1.6D-16, -4.4D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.358148 1 Ar s 39 -3.100162 2 H s
20 2.571339 1 Ar px 17 -1.426465 1 Ar px
45 1.298071 2 H px 40 1.208717 2 H s
38 1.161730 2 H s 5 -0.750843 1 Ar s
35 -0.704520 1 Ar dyy 37 -0.704520 1 Ar dzz
Vector 33 Occ=0.000000D+00 E= 2.143268D+00
MO Center= -4.0D-02, -2.5D-15, -2.2D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.895553 1 Ar dyz 36 -1.268575 1 Ar dyz
Vector 34 Occ=0.000000D+00 E= 2.143269D+00
MO Center= -4.0D-02, -1.3D-15, -1.1D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.947777 1 Ar dyy 31 -0.947777 1 Ar dzz
35 -0.634288 1 Ar dyy 37 0.634288 1 Ar dzz
Vector 35 Occ=0.000000D+00 E= 2.223651D+00
MO Center= 4.1D-01, -1.6D-14, -1.2D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.506428 1 Ar s 39 -2.472576 2 H s
23 1.761774 1 Ar px 5 -1.732779 1 Ar s
35 -1.670458 1 Ar dyy 37 -1.670458 1 Ar dzz
20 -1.313504 1 Ar px 17 1.276935 1 Ar px
38 1.204289 2 H s 13 -1.143625 1 Ar s
Vector 36 Occ=0.000000D+00 E= 2.230189D+00
MO Center= -6.6D-02, 1.3D-14, -2.8D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.904390 1 Ar dxy 33 -1.536651 1 Ar dxy
46 0.317226 2 H py 24 -0.185022 1 Ar py
Vector 37 Occ=0.000000D+00 E= 2.230189D+00
MO Center= -6.6D-02, -6.0D-17, -1.1D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.904390 1 Ar dxz 34 -1.536651 1 Ar dxz
47 0.317226 2 H pz 25 -0.185022 1 Ar pz
Vector 38 Occ=0.000000D+00 E= 2.498592D+00
MO Center= 1.1D-01, 7.5D-16, -3.5D-16, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.393156 1 Ar px 6 2.280375 1 Ar s
39 -2.043077 2 H s 32 1.663266 1 Ar dxx
17 -1.302500 1 Ar px 45 1.278463 2 H px
5 -0.987560 1 Ar s 26 -0.912091 1 Ar dxx
35 -0.819957 1 Ar dyy 37 -0.819957 1 Ar dzz
Vector 39 Occ=0.000000D+00 E= 3.301891D+00
MO Center= 1.3D+00, 6.8D-18, -7.9D-18, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.178475 2 H pz 47 -0.758516 2 H pz
43 0.388330 2 H py 25 0.282978 1 Ar pz
46 -0.249946 2 H py 22 -0.183360 1 Ar pz
34 0.173605 1 Ar dxz 19 0.154154 1 Ar pz
Vector 40 Occ=0.000000D+00 E= 3.301891D+00
MO Center= 1.3D+00, 4.0D-16, -9.5D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.178475 2 H py 46 -0.758516 2 H py
44 -0.388330 2 H pz 24 0.282978 1 Ar py
47 0.249946 2 H pz 21 -0.183360 1 Ar py
33 0.173605 1 Ar dxy 18 0.154154 1 Ar py
Vector 41 Occ=0.000000D+00 E= 3.490535D+00
MO Center= 1.2D+00, -7.4D-18, -7.1D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.565381 1 Ar s 32 -1.605605 1 Ar dxx
35 -1.554717 1 Ar dyy 37 -1.554717 1 Ar dzz
42 -1.298983 2 H px 45 0.973849 2 H px
40 -0.857399 2 H s 23 0.752680 1 Ar px
26 -0.605871 1 Ar dxx 5 -0.581744 1 Ar s
Vector 42 Occ=0.000000D+00 E= 4.673311D+00
MO Center= -1.8D-02, 2.6D-16, 1.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.777005 1 Ar s 5 5.244133 1 Ar s
32 -4.845037 1 Ar dxx 35 -4.826760 1 Ar dyy
37 -4.826760 1 Ar dzz 4 -3.786939 1 Ar s
29 -3.208954 1 Ar dyy 31 -3.208954 1 Ar dzz
26 -3.185561 1 Ar dxx 13 -1.152517 1 Ar s
Vector 43 Occ=0.000000D+00 E= 1.302113D+01
MO Center= -4.0D-02, -1.0D-16, -6.7D-18, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.673290 1 Ar py 11 -2.032665 1 Ar py
21 -1.593917 1 Ar py 24 0.784789 1 Ar py
8 -0.653255 1 Ar py 15 -0.288993 1 Ar py
Vector 44 Occ=0.000000D+00 E= 1.302113D+01
MO Center= -4.0D-02, 3.0D-17, -8.3D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.673290 1 Ar pz 12 -2.032665 1 Ar pz
22 -1.593917 1 Ar pz 25 0.784789 1 Ar pz
9 -0.653255 1 Ar pz 16 -0.288993 1 Ar pz
Vector 45 Occ=0.000000D+00 E= 1.332828D+01
MO Center= -2.2D-02, 2.3D-17, 4.7D-17, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.891250 1 Ar px 20 -2.116296 1 Ar px
10 -2.079415 1 Ar px 7 -0.690577 1 Ar px
23 0.651205 1 Ar px 39 0.540373 2 H s
32 -0.505069 1 Ar dxx 45 -0.473571 2 H px
14 -0.303911 1 Ar px 13 -0.178065 1 Ar s
Vector 46 Occ=0.000000D+00 E= 1.548053D+01
MO Center= -4.8D-02, -1.4D-16, 1.8D-16, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.698094 1 Ar s 5 4.339284 1 Ar s
3 -3.178238 1 Ar s 26 -2.657628 1 Ar dxx
29 -2.660917 1 Ar dyy 31 -2.660917 1 Ar dzz
32 -2.246360 1 Ar dxx 35 -2.227460 1 Ar dyy
37 -2.227460 1 Ar dzz 4 1.347459 1 Ar s
Vector 47 Occ=0.000000D+00 E= 2.490775D+02
MO Center= -4.0D-02, -1.2D-18, 1.3D-18, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.988991 1 Ar s 3 -1.794782 1 Ar s
1 -1.563917 1 Ar s 6 1.257881 1 Ar s
5 0.957932 1 Ar s 4 0.808238 1 Ar s
26 -0.622384 1 Ar dxx 29 -0.622130 1 Ar dyy
31 -0.622130 1 Ar dzz 32 -0.486858 1 Ar dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075388 0.000000 0.000000 0.000014 -0.000000 -0.000000
2 H 2.369966 0.000000 0.000000 -0.000014 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.10 |
----------------------------------------
| WALL | 0.01 | 0.12 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -527.70124041 -2.2D-05 0.00001 0.00001 0.00382 0.00662 30.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.29403 -0.00001
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ar 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.7012404136 6.21D-05 2.00D-05 24.8
Total DFT energy = -527.701240413595
One electron energy = -735.630991965384
Coulomb energy = 225.463720637365
Exchange-Corr. energy = -24.894704706854
Nuclear repulsion energy = 7.360735621278
Numeric. integr. density = 18.000004794293
Total iterative time = 0.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.155496D+02
MO Center= -4.0D-02, -1.1D-18, -2.4D-19, r^2= 2.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654553 1 Ar s 1 0.410410 1 Ar s
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, -8.0D-17, -2.2D-16, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126153D+00
MO Center= -4.1D-02, -1.5D-17, 2.8D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970318 1 Ar px 10 0.189296 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115808D+00
MO Center= -4.0D-02, 2.7D-17, 1.7D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.946356 1 Ar py 9 0.216052 1 Ar pz
11 0.184346 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.115808D+00
MO Center= -4.0D-02, -2.8D-17, 1.4D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.946356 1 Ar pz 8 -0.216052 1 Ar py
12 0.184346 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.395236D+00
MO Center= 1.1D-01, -7.6D-15, 5.3D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751951 1 Ar s 4 -0.401242 1 Ar s
6 0.263553 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.302011D-01
MO Center= 1.5D-01, 2.0D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455129 1 Ar px 17 0.299739 1 Ar px
7 -0.260134 1 Ar px 39 0.224321 2 H s
5 -0.161305 1 Ar s 6 -0.152797 1 Ar s
38 0.151239 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046314D-01
MO Center= -8.5D-03, 5.0D-14, 5.7D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.562811 1 Ar py 18 0.349988 1 Ar py
8 -0.300809 1 Ar py 24 0.230846 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.046314D-01
MO Center= -8.5D-03, 1.8D-15, -1.5D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.562811 1 Ar pz 19 0.349988 1 Ar pz
9 -0.300809 1 Ar pz 25 0.230846 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.617614D-01
MO Center= 9.1D-01, -4.0D-15, 7.9D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808061 2 H s 6 -0.582608 1 Ar s
39 0.530508 2 H s 23 -0.367161 1 Ar px
20 -0.362998 1 Ar px 13 -0.274206 1 Ar s
17 -0.202622 1 Ar px 38 0.202720 2 H s
32 0.177942 1 Ar dxx 7 0.163784 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842033D-01
MO Center= 4.0D-01, -1.4D-13, -1.7D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220671 1 Ar s 40 -0.772489 2 H s
41 0.503388 2 H s 23 0.354737 1 Ar px
39 -0.303633 2 H s 5 -0.272599 1 Ar s
14 0.210336 1 Ar px 32 -0.174860 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254910D-01
MO Center= -4.4D-01, -2.2D-13, -3.8D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951833 1 Ar px 6 0.910497 1 Ar s
13 -0.818890 1 Ar s 41 0.500514 2 H s
32 -0.247364 1 Ar dxx 40 -0.150451 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 3.3D-13, -7.1D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.223082 1 Ar py 24 -0.332670 1 Ar py
21 -0.195128 1 Ar py 18 -0.152320 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 3.3D-16, 1.2D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.223082 1 Ar pz 25 -0.332670 1 Ar pz
22 -0.195128 1 Ar pz 19 -0.152320 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-5.002318D-02
MO Center= 1.6D+00, -1.6D-14, 1.5D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657556 1 Ar s 41 -2.783500 2 H s
6 -1.821746 1 Ar s 14 1.762340 1 Ar px
40 -0.904221 2 H s 5 0.374550 1 Ar s
35 0.345673 1 Ar dyy 37 0.345673 1 Ar dzz
32 0.204748 1 Ar dxx 39 0.185498 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155363D-02
MO Center= 2.5D-01, -6.1D-17, -1.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.081091 1 Ar dxz 47 0.445400 2 H pz
28 0.379371 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.155363D-02
MO Center= 2.5D-01, -8.2D-16, 2.2D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.081091 1 Ar dxy 46 0.445400 2 H py
27 0.379371 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 9.535914D-02
MO Center= 8.1D-01, 2.4D-15, 2.3D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987756 2 H s 13 -1.943884 1 Ar s
14 -1.589019 1 Ar px 39 -0.976586 2 H s
6 -0.497724 1 Ar s 41 -0.490666 2 H s
35 0.246468 1 Ar dyy 37 0.246468 1 Ar dzz
32 -0.228121 1 Ar dxx 5 0.163753 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215073D-01
MO Center= -4.0D-02, -7.3D-16, 4.9D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478790 1 Ar dyz 30 0.450530 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215076D-01
MO Center= -4.0D-02, -1.1D-15, 6.1D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739395 1 Ar dyy 37 -0.739395 1 Ar dzz
29 0.225265 1 Ar dyy 31 -0.225265 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470501D-01
MO Center= -3.5D-01, -2.1D-13, -3.8D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482210 1 Ar px 14 -1.451173 1 Ar px
40 -1.276728 2 H s 41 1.113084 2 H s
20 -0.785442 1 Ar px 6 0.602077 1 Ar s
13 -0.536418 1 Ar s 45 0.419969 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848587D-01
MO Center= -3.9D-02, 1.4D-14, 8.2D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.331197 1 Ar pz 16 -1.371229 1 Ar pz
22 -1.117727 1 Ar pz 24 0.366123 1 Ar py
15 -0.215357 1 Ar py 21 -0.175543 1 Ar py
9 0.161791 1 Ar pz 34 -0.160115 1 Ar dxz
Vector 23 Occ=0.000000D+00 E= 2.848587D-01
MO Center= -3.9D-02, 4.3D-14, -6.8D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.331197 1 Ar py 15 -1.371229 1 Ar py
21 -1.117727 1 Ar py 25 -0.366123 1 Ar pz
16 0.215357 1 Ar pz 22 0.175543 1 Ar pz
8 0.161791 1 Ar py 33 -0.160115 1 Ar dxy
Vector 24 Occ=0.000000D+00 E= 3.277626D-01
MO Center= 4.2D-01, 1.8D-13, -2.4D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.993002 1 Ar s 5 -5.991661 1 Ar s
32 -3.244568 1 Ar dxx 13 -3.085205 1 Ar s
35 -2.718315 1 Ar dyy 37 -2.718315 1 Ar dzz
41 1.593844 2 H s 40 -0.865530 2 H s
39 0.444219 2 H s 14 -0.355610 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588223D-01
MO Center= 5.5D-01, -2.4D-14, -6.8D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215178 1 Ar s 5 -3.961794 1 Ar s
13 -2.550764 1 Ar s 35 -2.161108 1 Ar dyy
37 -2.161108 1 Ar dzz 23 1.808696 1 Ar px
14 -1.578423 1 Ar px 40 1.581726 2 H s
39 -1.493317 2 H s 32 -1.282571 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184234D-01
MO Center= 8.6D-01, 2.7D-15, 2.0D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.239285 1 Ar dxy 46 -1.180487 2 H py
24 0.751649 1 Ar py 27 0.334759 1 Ar dxy
15 -0.171687 1 Ar py
Vector 27 Occ=0.000000D+00 E= 5.184234D-01
MO Center= 8.6D-01, 4.1D-17, -5.0D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.239285 1 Ar dxz 47 -1.180487 2 H pz
25 0.751649 1 Ar pz 28 0.334759 1 Ar dxz
16 -0.171687 1 Ar pz
Vector 28 Occ=0.000000D+00 E= 9.953055D-01
MO Center= 1.1D+00, -2.4D-17, -2.3D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.362618 1 Ar s 5 -2.683237 1 Ar s
45 2.678891 2 H px 39 -2.333837 2 H s
23 1.886657 1 Ar px 40 -1.754959 2 H s
35 -1.598644 1 Ar dyy 37 -1.598644 1 Ar dzz
20 1.325956 1 Ar px 41 0.666581 2 H s
Vector 29 Occ=0.000000D+00 E= 1.590739D+00
MO Center= 2.8D-03, -2.1D-14, -2.6D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.827583 1 Ar s 32 -5.952711 1 Ar dxx
35 -5.611783 1 Ar dyy 37 -5.611783 1 Ar dzz
5 -4.540284 1 Ar s 13 -1.919158 1 Ar s
4 -1.227634 1 Ar s 39 0.806645 2 H s
41 0.785198 2 H s 29 -0.613229 1 Ar dyy
Vector 30 Occ=0.000000D+00 E= 2.024436D+00
MO Center= -1.2D-02, -4.6D-16, 3.3D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.574239 1 Ar pz 19 -2.100956 1 Ar pz
25 -1.594908 1 Ar pz 16 0.612169 1 Ar pz
9 0.539292 1 Ar pz 12 0.200765 1 Ar pz
Vector 31 Occ=0.000000D+00 E= 2.024436D+00
MO Center= -1.2D-02, 2.0D-14, 1.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.574239 1 Ar py 18 -2.100956 1 Ar py
24 -1.594908 1 Ar py 15 0.612169 1 Ar py
8 0.539292 1 Ar py 11 0.200765 1 Ar py
Vector 32 Occ=0.000000D+00 E= 2.062288D+00
MO Center= 5.5D-01, 5.0D-15, 3.1D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.357655 1 Ar s 39 -3.099926 2 H s
20 2.571361 1 Ar px 17 -1.426549 1 Ar px
45 1.298008 2 H px 40 1.208635 2 H s
38 1.161677 2 H s 5 -0.750784 1 Ar s
35 -0.704405 1 Ar dyy 37 -0.704405 1 Ar dzz
Vector 33 Occ=0.000000D+00 E= 2.143272D+00
MO Center= -4.0D-02, 6.8D-16, -1.8D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.895553 1 Ar dyz 36 -1.268574 1 Ar dyz
Vector 34 Occ=0.000000D+00 E= 2.143273D+00
MO Center= -4.0D-02, -2.4D-15, -9.9D-16, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.947777 1 Ar dyy 31 -0.947777 1 Ar dzz
35 -0.634287 1 Ar dyy 37 0.634287 1 Ar dzz
Vector 35 Occ=0.000000D+00 E= 2.223645D+00
MO Center= 4.1D-01, -1.3D-15, 1.7D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.506222 1 Ar s 39 -2.472664 2 H s
23 1.761744 1 Ar px 5 -1.732755 1 Ar s
35 -1.670389 1 Ar dyy 37 -1.670389 1 Ar dzz
20 -1.313430 1 Ar px 17 1.276889 1 Ar px
38 1.204340 2 H s 13 -1.143589 1 Ar s
Vector 36 Occ=0.000000D+00 E= 2.230189D+00
MO Center= -6.6D-02, 1.7D-15, 3.4D-17, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.904779 1 Ar dxy 33 -1.536948 1 Ar dxy
46 0.317284 2 H py 24 -0.185063 1 Ar py
Vector 37 Occ=0.000000D+00 E= 2.230189D+00
MO Center= -6.6D-02, -1.4D-16, -1.7D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.904779 1 Ar dxz 34 -1.536948 1 Ar dxz
47 0.317284 2 H pz 25 -0.185063 1 Ar pz
Vector 38 Occ=0.000000D+00 E= 2.498607D+00
MO Center= 1.1D-01, 1.5D-15, 2.9D-16, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.392888 1 Ar px 6 2.280594 1 Ar s
39 -2.042841 2 H s 32 1.663082 1 Ar dxx
17 -1.302392 1 Ar px 45 1.278410 2 H px
5 -0.987690 1 Ar s 26 -0.912129 1 Ar dxx
35 -0.820044 1 Ar dyy 37 -0.820044 1 Ar dzz
Vector 39 Occ=0.000000D+00 E= 3.301901D+00
MO Center= 1.3D+00, 2.4D-16, -2.4D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -0.891709 2 H pz 43 0.862820 2 H py
47 0.573936 2 H pz 46 -0.555342 2 H py
25 -0.214106 1 Ar pz 24 0.207169 1 Ar py
Vector 40 Occ=0.000000D+00 E= 3.301901D+00
MO Center= 1.3D+00, 1.6D-16, 1.5D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.891709 2 H py 44 0.862820 2 H pz
46 -0.573936 2 H py 47 -0.555342 2 H pz
24 0.214106 1 Ar py 25 0.207169 1 Ar pz
Vector 41 Occ=0.000000D+00 E= 3.490537D+00
MO Center= 1.2D+00, 2.0D-16, -3.6D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.565499 1 Ar s 32 -1.605715 1 Ar dxx
35 -1.554753 1 Ar dyy 37 -1.554753 1 Ar dzz
42 -1.298997 2 H px 45 0.973830 2 H px
40 -0.857348 2 H s 23 0.752711 1 Ar px
26 -0.605817 1 Ar dxx 5 -0.581737 1 Ar s
Vector 42 Occ=0.000000D+00 E= 4.673308D+00
MO Center= -1.8D-02, 1.9D-16, 1.5D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.776991 1 Ar s 5 5.244132 1 Ar s
32 -4.845025 1 Ar dxx 35 -4.826751 1 Ar dyy
37 -4.826751 1 Ar dzz 4 -3.786934 1 Ar s
29 -3.208947 1 Ar dyy 31 -3.208947 1 Ar dzz
26 -3.185565 1 Ar dxx 13 -1.152503 1 Ar s
Vector 43 Occ=0.000000D+00 E= 1.302114D+01
MO Center= -4.0D-02, 9.6D-17, -1.4D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.399624 1 Ar pz 12 -1.824580 1 Ar pz
22 -1.430746 1 Ar pz 18 -1.179581 1 Ar py
11 0.896907 1 Ar py 21 0.703311 1 Ar py
25 0.704451 1 Ar pz 9 -0.586381 1 Ar pz
24 -0.346286 1 Ar py 8 0.288247 1 Ar py
Vector 44 Occ=0.000000D+00 E= 1.302114D+01
MO Center= -4.0D-02, 8.8D-16, 4.2D-16, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.399624 1 Ar py 11 -1.824580 1 Ar py
21 -1.430746 1 Ar py 19 1.179581 1 Ar pz
12 -0.896907 1 Ar pz 22 -0.703311 1 Ar pz
24 0.704451 1 Ar py 8 -0.586381 1 Ar py
25 0.346286 1 Ar pz 9 -0.288247 1 Ar pz
Vector 45 Occ=0.000000D+00 E= 1.332826D+01
MO Center= -2.2D-02, 3.0D-17, -3.0D-17, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.891239 1 Ar px 20 -2.116239 1 Ar px
10 -2.079413 1 Ar px 7 -0.690576 1 Ar px
23 0.651231 1 Ar px 39 0.540283 2 H s
32 -0.505045 1 Ar dxx 45 -0.473512 2 H px
14 -0.303922 1 Ar px 13 -0.178073 1 Ar s
Vector 46 Occ=0.000000D+00 E= 1.548053D+01
MO Center= -4.8D-02, -3.6D-16, -2.8D-17, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.698073 1 Ar s 5 4.339283 1 Ar s
3 -3.178238 1 Ar s 26 -2.657625 1 Ar dxx
29 -2.660913 1 Ar dyy 31 -2.660913 1 Ar dzz
32 -2.246350 1 Ar dxx 35 -2.227452 1 Ar dyy
37 -2.227452 1 Ar dzz 4 1.347463 1 Ar s
Vector 47 Occ=0.000000D+00 E= 2.490775D+02
MO Center= -4.0D-02, -4.7D-19, 7.3D-20, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.988991 1 Ar s 3 -1.794782 1 Ar s
1 -1.563917 1 Ar s 6 1.257876 1 Ar s
5 0.957932 1 Ar s 4 0.808238 1 Ar s
26 -0.622384 1 Ar dxx 29 -0.622130 1 Ar dyy
31 -0.622130 1 Ar dzz 32 -0.486857 1 Ar dxx
Line search:
step= 1.00 grad=-7.6D-10 hess= 4.7D-10 energy= -527.701240 mode=accept
new step= 1.00 predicted energy= -527.701240
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ar 18.0000 -0.03990786 0.00000000 0.00000000
2 H 1.0000 1.25414629 0.00000000 0.00000000
Atomic Mass
-----------
Ar 39.962400
H 1.007825
Effective nuclear repulsion energy (a.u.) 7.3607356213
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.0125241044 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ar 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.7012404136 6.21D-05 2.00D-05 26.2
Total DFT energy = -527.701240413594
One electron energy = -735.630991965383
Coulomb energy = 225.463720637365
Exchange-Corr. energy = -24.894704706854
Nuclear repulsion energy = 7.360735621278
Numeric. integr. density = 18.000004794293
Total iterative time = 0.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.155496D+02
MO Center= -4.0D-02, -1.0D-18, -2.6D-19, r^2= 2.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654553 1 Ar s 1 0.410410 1 Ar s
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, 7.0D-17, -6.1D-17, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126153D+00
MO Center= -4.1D-02, -3.7D-16, -1.4D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970318 1 Ar px 10 0.189296 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115808D+00
MO Center= -4.0D-02, 2.6D-16, 1.8D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970602 1 Ar py 11 0.189069 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.115808D+00
MO Center= -4.0D-02, 7.9D-19, 1.9D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.970602 1 Ar pz 12 0.189069 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.395236D+00
MO Center= 1.1D-01, -7.6D-15, 5.5D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751951 1 Ar s 4 -0.401242 1 Ar s
6 0.263553 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.302011D-01
MO Center= 1.5D-01, 2.0D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455129 1 Ar px 17 0.299739 1 Ar px
7 -0.260134 1 Ar px 39 0.224321 2 H s
5 -0.161305 1 Ar s 6 -0.152797 1 Ar s
38 0.151239 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046314D-01
MO Center= -8.5D-03, 4.5D-14, -2.3D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.505468 1 Ar py 18 0.314329 1 Ar py
8 -0.270160 1 Ar py 22 -0.256525 1 Ar pz
24 0.207326 1 Ar py 19 -0.159522 1 Ar pz
Vector 9 Occ=2.000000D+00 E=-8.046314D-01
MO Center= -8.5D-03, 6.7D-15, 1.3D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.505468 1 Ar pz 19 0.314329 1 Ar pz
9 -0.270160 1 Ar pz 21 0.256525 1 Ar py
25 0.207326 1 Ar pz 18 0.159522 1 Ar py
Vector 10 Occ=0.000000D+00 E=-3.617614D-01
MO Center= 9.1D-01, -4.0D-15, 8.0D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808061 2 H s 6 -0.582608 1 Ar s
39 0.530508 2 H s 23 -0.367161 1 Ar px
20 -0.362998 1 Ar px 13 -0.274206 1 Ar s
17 -0.202622 1 Ar px 38 0.202720 2 H s
32 0.177942 1 Ar dxx 7 0.163784 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842033D-01
MO Center= 4.0D-01, -2.4D-13, -3.5D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220671 1 Ar s 40 -0.772489 2 H s
41 0.503388 2 H s 23 0.354737 1 Ar px
39 -0.303633 2 H s 5 -0.272599 1 Ar s
14 0.210336 1 Ar px 32 -0.174860 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254910D-01
MO Center= -4.4D-01, -9.4D-14, 1.6D-14, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951833 1 Ar px 6 0.910497 1 Ar s
13 -0.818890 1 Ar s 41 0.500514 2 H s
32 -0.247364 1 Ar dxx 40 -0.150451 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 5.5D-16, 1.4D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.222718 1 Ar pz 25 -0.332571 1 Ar pz
22 -0.195070 1 Ar pz 19 -0.152275 1 Ar pz
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 2.8D-13, -9.1D-15, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.222718 1 Ar py 24 -0.332571 1 Ar py
21 -0.195070 1 Ar py 18 -0.152275 1 Ar py
Vector 15 Occ=0.000000D+00 E=-5.002318D-02
MO Center= 1.6D+00, -1.8D-14, 1.3D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657556 1 Ar s 41 -2.783500 2 H s
6 -1.821746 1 Ar s 14 1.762340 1 Ar px
40 -0.904221 2 H s 5 0.374550 1 Ar s
35 0.345673 1 Ar dyy 37 0.345673 1 Ar dzz
32 0.204748 1 Ar dxx 39 0.185498 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155363D-02
MO Center= 2.5D-01, 9.0D-17, -5.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.043209 1 Ar dxz 47 0.429793 2 H pz
28 0.366078 1 Ar dxz 33 -0.284426 1 Ar dxy
Vector 17 Occ=0.000000D+00 E= 2.155363D-02
MO Center= 2.5D-01, -4.4D-16, -5.9D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.043209 1 Ar dxy 46 0.429793 2 H py
27 0.366078 1 Ar dxy 34 0.284426 1 Ar dxz
Vector 18 Occ=0.000000D+00 E= 9.535914D-02
MO Center= 8.1D-01, 2.2D-14, 3.0D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987756 2 H s 13 -1.943884 1 Ar s
14 -1.589019 1 Ar px 39 -0.976586 2 H s
6 -0.497724 1 Ar s 41 -0.490666 2 H s
35 0.246468 1 Ar dyy 37 0.246468 1 Ar dzz
32 -0.228121 1 Ar dxx 5 0.163753 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215073D-01
MO Center= -4.0D-02, -8.3D-16, 1.8D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478790 1 Ar dyz 30 0.450530 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215076D-01
MO Center= -4.0D-02, -1.4D-15, 1.9D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739395 1 Ar dyy 37 -0.739395 1 Ar dzz
29 0.225265 1 Ar dyy 31 -0.225265 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470501D-01
MO Center= -3.5D-01, -2.1D-13, -4.3D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482210 1 Ar px 14 -1.451173 1 Ar px
40 -1.276728 2 H s 41 1.113084 2 H s
20 -0.785442 1 Ar px 6 0.602077 1 Ar s
13 -0.536418 1 Ar s 45 0.419969 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848587D-01
MO Center= -3.9D-02, 6.3D-14, 1.9D-16, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359770 1 Ar py 15 -1.388035 1 Ar py
21 -1.131426 1 Ar py 8 0.163774 1 Ar py
33 -0.162077 1 Ar dxy
Vector 23 Occ=0.000000D+00 E= 2.848587D-01
MO Center= -3.9D-02, 6.8D-16, 7.0D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.359770 1 Ar pz 16 -1.388035 1 Ar pz
22 -1.131426 1 Ar pz 9 0.163774 1 Ar pz
34 -0.162077 1 Ar dxz
Vector 24 Occ=0.000000D+00 E= 3.277626D-01
MO Center= 4.2D-01, 1.8D-13, -1.3D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.993002 1 Ar s 5 -5.991661 1 Ar s
32 -3.244568 1 Ar dxx 13 -3.085205 1 Ar s
35 -2.718315 1 Ar dyy 37 -2.718315 1 Ar dzz
41 1.593844 2 H s 40 -0.865530 2 H s
39 0.444219 2 H s 14 -0.355610 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588223D-01
MO Center= 5.5D-01, -2.6D-14, -6.0D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215178 1 Ar s 5 -3.961794 1 Ar s
13 -2.550764 1 Ar s 35 -2.161108 1 Ar dyy
37 -2.161108 1 Ar dzz 23 1.808696 1 Ar px
14 -1.578423 1 Ar px 40 1.581726 2 H s
39 -1.493317 2 H s 32 -1.282571 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184234D-01
MO Center= 8.6D-01, 3.0D-15, 6.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.216318 1 Ar dxy 46 -1.158610 2 H py
24 0.737719 1 Ar py 27 0.328555 1 Ar dxy
34 0.267991 1 Ar dxz 47 -0.255277 2 H pz
15 -0.168505 1 Ar py 25 0.162542 1 Ar pz
Vector 27 Occ=0.000000D+00 E= 5.184234D-01
MO Center= 8.6D-01, 1.4D-16, -7.7D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.216318 1 Ar dxz 47 -1.158610 2 H pz
25 0.737719 1 Ar pz 28 0.328555 1 Ar dxz
33 -0.267991 1 Ar dxy 46 0.255277 2 H py
16 -0.168505 1 Ar pz 24 -0.162542 1 Ar py
Vector 28 Occ=0.000000D+00 E= 9.953055D-01
MO Center= 1.1D+00, -6.8D-17, -1.9D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.362618 1 Ar s 5 -2.683237 1 Ar s
45 2.678891 2 H px 39 -2.333837 2 H s
23 1.886657 1 Ar px 40 -1.754959 2 H s
35 -1.598644 1 Ar dyy 37 -1.598644 1 Ar dzz
20 1.325956 1 Ar px 41 0.666581 2 H s
Vector 29 Occ=0.000000D+00 E= 1.590739D+00
MO Center= 2.8D-03, -1.9D-14, -1.2D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.827583 1 Ar s 32 -5.952711 1 Ar dxx
35 -5.611783 1 Ar dyy 37 -5.611783 1 Ar dzz
5 -4.540284 1 Ar s 13 -1.919158 1 Ar s
4 -1.227634 1 Ar s 39 0.806645 2 H s
41 0.785198 2 H s 29 -0.613229 1 Ar dyy
Vector 30 Occ=0.000000D+00 E= 2.024436D+00
MO Center= -1.2D-02, 1.8D-14, 1.2D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.573590 1 Ar py 18 -2.100427 1 Ar py
24 -1.594506 1 Ar py 15 0.612015 1 Ar py
8 0.539156 1 Ar py 11 0.200715 1 Ar py
Vector 31 Occ=0.000000D+00 E= 2.024436D+00
MO Center= -1.2D-02, -2.1D-16, 3.2D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.573590 1 Ar pz 19 -2.100427 1 Ar pz
25 -1.594506 1 Ar pz 16 0.612015 1 Ar pz
9 0.539156 1 Ar pz 12 0.200715 1 Ar pz
Vector 32 Occ=0.000000D+00 E= 2.062288D+00
MO Center= 5.5D-01, 5.2D-15, 2.9D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.357655 1 Ar s 39 -3.099926 2 H s
20 2.571361 1 Ar px 17 -1.426549 1 Ar px
45 1.298008 2 H px 40 1.208635 2 H s
38 1.161677 2 H s 5 -0.750784 1 Ar s
35 -0.704405 1 Ar dyy 37 -0.704405 1 Ar dzz
Vector 33 Occ=0.000000D+00 E= 2.143272D+00
MO Center= -4.0D-02, 5.0D-16, -8.6D-16, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.895553 1 Ar dyz 36 -1.268574 1 Ar dyz
Vector 34 Occ=0.000000D+00 E= 2.143273D+00
MO Center= -4.0D-02, -1.6D-15, -2.0D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.947777 1 Ar dyy 31 -0.947777 1 Ar dzz
35 -0.634287 1 Ar dyy 37 0.634287 1 Ar dzz
Vector 35 Occ=0.000000D+00 E= 2.223645D+00
MO Center= 4.1D-01, -7.2D-15, 2.3D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.506222 1 Ar s 39 -2.472664 2 H s
23 1.761744 1 Ar px 5 -1.732755 1 Ar s
35 -1.670389 1 Ar dyy 37 -1.670389 1 Ar dzz
20 -1.313430 1 Ar px 17 1.276889 1 Ar px
38 1.204340 2 H s 13 -1.143589 1 Ar s
Vector 36 Occ=0.000000D+00 E= 2.230189D+00
MO Center= -6.6D-02, 4.9D-15, 3.7D-16, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.900288 1 Ar dxy 33 -1.533324 1 Ar dxy
46 0.316536 2 H py 24 -0.184627 1 Ar py
Vector 37 Occ=0.000000D+00 E= 2.230189D+00
MO Center= -6.6D-02, 1.7D-15, -2.4D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.900288 1 Ar dxz 34 -1.533324 1 Ar dxz
47 0.316536 2 H pz 25 -0.184627 1 Ar pz
Vector 38 Occ=0.000000D+00 E= 2.498607D+00
MO Center= 1.1D-01, 1.4D-15, 5.7D-16, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.392888 1 Ar px 6 2.280594 1 Ar s
39 -2.042841 2 H s 32 1.663082 1 Ar dxx
17 -1.302392 1 Ar px 45 1.278410 2 H px
5 -0.987690 1 Ar s 26 -0.912129 1 Ar dxx
35 -0.820044 1 Ar dyy 37 -0.820044 1 Ar dzz
Vector 39 Occ=0.000000D+00 E= 3.301901D+00
MO Center= 1.3D+00, 6.6D-18, -4.0D-20, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.194496 2 H pz 47 -0.768821 2 H pz
43 0.335831 2 H py 25 0.286807 1 Ar pz
46 -0.216153 2 H py 22 -0.185842 1 Ar pz
34 0.175963 1 Ar dxz 19 0.156240 1 Ar pz
Vector 40 Occ=0.000000D+00 E= 3.301901D+00
MO Center= 1.3D+00, 3.6D-16, -8.1D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.194496 2 H py 46 -0.768821 2 H py
44 -0.335831 2 H pz 24 0.286807 1 Ar py
47 0.216153 2 H pz 21 -0.185842 1 Ar py
33 0.175963 1 Ar dxy 18 0.156240 1 Ar py
Vector 41 Occ=0.000000D+00 E= 3.490537D+00
MO Center= 1.2D+00, 1.7D-16, -3.2D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.565499 1 Ar s 32 -1.605715 1 Ar dxx
35 -1.554753 1 Ar dyy 37 -1.554753 1 Ar dzz
42 -1.298997 2 H px 45 0.973830 2 H px
40 -0.857348 2 H s 23 0.752711 1 Ar px
26 -0.605817 1 Ar dxx 5 -0.581737 1 Ar s
Vector 42 Occ=0.000000D+00 E= 4.673308D+00
MO Center= -1.8D-02, 3.9D-17, 1.2D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.776991 1 Ar s 5 5.244132 1 Ar s
32 -4.845025 1 Ar dxx 35 -4.826751 1 Ar dyy
37 -4.826751 1 Ar dzz 4 -3.786934 1 Ar s
29 -3.208947 1 Ar dyy 31 -3.208947 1 Ar dzz
26 -3.185565 1 Ar dxx 13 -1.152503 1 Ar s
Vector 43 Occ=0.000000D+00 E= 1.302114D+01
MO Center= -4.0D-02, 1.3D-15, 3.2D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.673035 1 Ar py 11 -2.032471 1 Ar py
21 -1.593764 1 Ar py 24 0.784715 1 Ar py
8 -0.653193 1 Ar py 15 -0.288966 1 Ar py
Vector 44 Occ=0.000000D+00 E= 1.302114D+01
MO Center= -4.0D-02, 6.2D-18, 8.5D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.673035 1 Ar pz 12 -2.032471 1 Ar pz
22 -1.593764 1 Ar pz 25 0.784715 1 Ar pz
9 -0.653193 1 Ar pz 16 -0.288966 1 Ar pz
Vector 45 Occ=0.000000D+00 E= 1.332826D+01
MO Center= -2.2D-02, -1.5D-16, -4.1D-17, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.891239 1 Ar px 20 -2.116239 1 Ar px
10 -2.079413 1 Ar px 7 -0.690576 1 Ar px
23 0.651231 1 Ar px 39 0.540283 2 H s
32 -0.505045 1 Ar dxx 45 -0.473512 2 H px
14 -0.303922 1 Ar px 13 -0.178073 1 Ar s
Vector 46 Occ=0.000000D+00 E= 1.548053D+01
MO Center= -4.8D-02, -3.8D-16, -6.6D-17, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.698073 1 Ar s 5 4.339283 1 Ar s
3 -3.178238 1 Ar s 26 -2.657625 1 Ar dxx
29 -2.660913 1 Ar dyy 31 -2.660913 1 Ar dzz
32 -2.246350 1 Ar dxx 35 -2.227452 1 Ar dyy
37 -2.227452 1 Ar dzz 4 1.347463 1 Ar s
Vector 47 Occ=0.000000D+00 E= 2.490775D+02
MO Center= -4.0D-02, 1.1D-18, 3.3D-19, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.988991 1 Ar s 3 -1.794782 1 Ar s
1 -1.563917 1 Ar s 6 1.257876 1 Ar s
5 0.957932 1 Ar s 4 0.808238 1 Ar s
26 -0.622384 1 Ar dxx 29 -0.622130 1 Ar dyy
31 -0.622130 1 Ar dzz 32 -0.486857 1 Ar dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
charge = 1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 0.000000 0.000000 -0.000006 -0.000000 -0.000000
2 H 2.369993 0.000000 0.000000 0.000006 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 0.10 |
----------------------------------------
| WALL | 0.01 | 0.12 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -527.70124041 -2.9D-10 0.00001 0.00001 0.00002 0.00003 35.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.29405 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -527.70124041 -2.9D-10 0.00001 0.00001 0.00002 0.00003 35.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.29405 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Ar 18.0000 -0.03990786 0.00000000 0.00000000
2 H 1.0000 1.25414629 0.00000000 0.00000000
Atomic Mass
-----------
Ar 39.962400
H 1.007825
Effective nuclear repulsion energy (a.u.) 7.3607356213
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.0125241044 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.29405 -0.06304
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 Ar | 2.44541 | 1.29405
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 27.4s wall: 33.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ar 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 133
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=b3lyp formula=Ar1H1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.7012404136 6.21D-05 2.00D-05 28.5
Total DFT energy = -527.701240413595
One electron energy = -735.630991965384
Coulomb energy = 225.463720637365
Exchange-Corr. energy = -24.894704706854
Nuclear repulsion energy = 7.360735621278
Numeric. integr. density = 18.000004794293
Total iterative time = 0.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.155496D+02
MO Center= -4.0D-02, -1.0D-18, -2.5D-19, r^2= 2.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654553 1 Ar s 1 0.410410 1 Ar s
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, 7.0D-17, -7.0D-17, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126153D+00
MO Center= -4.1D-02, -3.1D-17, 2.4D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970318 1 Ar px 10 0.189296 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115808D+00
MO Center= -4.0D-02, -4.7D-17, 2.8D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.946938 1 Ar py 9 -0.213486 1 Ar pz
11 0.184460 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.115808D+00
MO Center= -4.0D-02, -4.5D-17, -2.2D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.946938 1 Ar pz 8 0.213486 1 Ar py
12 0.184460 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.395236D+00
MO Center= 1.1D-01, -7.6D-15, 5.0D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751951 1 Ar s 4 -0.401242 1 Ar s
6 0.263553 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.302011D-01
MO Center= 1.5D-01, 2.0D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455129 1 Ar px 17 0.299739 1 Ar px
7 -0.260134 1 Ar px 39 0.224321 2 H s
5 -0.161305 1 Ar s 6 -0.152797 1 Ar s
38 0.151239 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046314D-01
MO Center= -8.5D-03, 4.0D-14, 1.7D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.520277 1 Ar py 18 0.323538 1 Ar py
8 -0.278075 1 Ar py 22 0.224977 1 Ar pz
24 0.213400 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.046314D-01
MO Center= -8.5D-03, 1.2D-14, -2.7D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.520277 1 Ar pz 19 0.323538 1 Ar pz
9 -0.278075 1 Ar pz 21 -0.224977 1 Ar py
25 0.213400 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.617614D-01
MO Center= 9.1D-01, -4.0D-15, 7.8D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808061 2 H s 6 -0.582608 1 Ar s
39 0.530508 2 H s 23 -0.367161 1 Ar px
20 -0.362998 1 Ar px 13 -0.274206 1 Ar s
17 -0.202622 1 Ar px 38 0.202720 2 H s
32 0.177942 1 Ar dxx 7 0.163784 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842033D-01
MO Center= 4.0D-01, -1.5D-13, -1.5D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220671 1 Ar s 40 -0.772489 2 H s
41 0.503388 2 H s 23 0.354737 1 Ar px
39 -0.303633 2 H s 5 -0.272599 1 Ar s
14 0.210336 1 Ar px 32 -0.174860 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254910D-01
MO Center= -4.4D-01, -2.2D-13, 2.0D-14, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951833 1 Ar px 6 0.910497 1 Ar s
13 -0.818890 1 Ar s 41 0.500514 2 H s
32 -0.247364 1 Ar dxx 40 -0.150451 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 3.1D-13, -9.4D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.171361 1 Ar py 16 -0.352925 1 Ar pz
24 -0.318602 1 Ar py 21 -0.186876 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 2.3D-14, 7.7D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.171361 1 Ar pz 15 0.352925 1 Ar py
25 -0.318602 1 Ar pz 22 -0.186876 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-5.002318D-02
MO Center= 1.6D+00, -2.2D-14, 1.4D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657556 1 Ar s 41 -2.783500 2 H s
6 -1.821746 1 Ar s 14 1.762340 1 Ar px
40 -0.904221 2 H s 5 0.374550 1 Ar s
35 0.345673 1 Ar dyy 37 0.345673 1 Ar dzz
32 0.204748 1 Ar dxx 39 0.185498 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155363D-02
MO Center= 2.5D-01, -5.1D-16, 1.1D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.015936 1 Ar dxz 47 0.418557 2 H pz
33 -0.370213 1 Ar dxy 28 0.356507 1 Ar dxz
46 -0.152525 2 H py
Vector 17 Occ=0.000000D+00 E= 2.155363D-02
MO Center= 2.5D-01, -1.6D-15, -4.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.015936 1 Ar dxy 46 0.418557 2 H py
34 0.370213 1 Ar dxz 27 0.356507 1 Ar dxy
47 0.152525 2 H pz
Vector 18 Occ=0.000000D+00 E= 9.535914D-02
MO Center= 8.1D-01, 5.8D-15, -2.0D-16, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987756 2 H s 13 -1.943884 1 Ar s
14 -1.589019 1 Ar px 39 -0.976586 2 H s
6 -0.497724 1 Ar s 41 -0.490666 2 H s
35 0.246468 1 Ar dyy 37 0.246468 1 Ar dzz
32 -0.228121 1 Ar dxx 5 0.163753 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215073D-01
MO Center= -4.0D-02, -7.9D-16, 7.1D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478790 1 Ar dyz 30 0.450530 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215076D-01
MO Center= -4.0D-02, -1.3D-15, 8.2D-17, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739395 1 Ar dyy 37 -0.739395 1 Ar dzz
29 0.225265 1 Ar dyy 31 -0.225265 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470501D-01
MO Center= -3.5D-01, -2.1D-13, -3.8D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482210 1 Ar px 14 -1.451173 1 Ar px
40 -1.276728 2 H s 41 1.113084 2 H s
20 -0.785442 1 Ar px 6 0.602077 1 Ar s
13 -0.536418 1 Ar s 45 0.419969 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848587D-01
MO Center= -3.9D-02, 7.7D-15, 6.9D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.347897 1 Ar pz 16 -1.381052 1 Ar pz
22 -1.125734 1 Ar pz 24 0.236446 1 Ar py
9 0.162950 1 Ar pz 34 -0.161262 1 Ar dxz
Vector 23 Occ=0.000000D+00 E= 2.848587D-01
MO Center= -3.9D-02, 6.4D-14, -6.7D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.347897 1 Ar py 15 -1.381052 1 Ar py
21 -1.125734 1 Ar py 25 -0.236446 1 Ar pz
8 0.162950 1 Ar py 33 -0.161262 1 Ar dxy
Vector 24 Occ=0.000000D+00 E= 3.277626D-01
MO Center= 4.2D-01, 1.7D-13, -1.2D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.993002 1 Ar s 5 -5.991661 1 Ar s
32 -3.244568 1 Ar dxx 13 -3.085205 1 Ar s
35 -2.718315 1 Ar dyy 37 -2.718315 1 Ar dzz
41 1.593844 2 H s 40 -0.865530 2 H s
39 0.444219 2 H s 14 -0.355610 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588223D-01
MO Center= 5.5D-01, -2.4D-14, -7.9D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215178 1 Ar s 5 -3.961794 1 Ar s
13 -2.550764 1 Ar s 35 -2.161108 1 Ar dyy
37 -2.161108 1 Ar dzz 23 1.808696 1 Ar px
14 -1.578423 1 Ar px 40 1.581726 2 H s
39 -1.493317 2 H s 32 -1.282571 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184234D-01
MO Center= 8.6D-01, 2.7D-15, -5.4D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.224933 1 Ar dxy 46 -1.166816 2 H py
24 0.742945 1 Ar py 27 0.330882 1 Ar dxy
34 -0.225358 1 Ar dxz 47 0.214666 2 H pz
15 -0.169699 1 Ar py
Vector 27 Occ=0.000000D+00 E= 5.184234D-01
MO Center= 8.6D-01, 3.9D-17, 2.8D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.224933 1 Ar dxz 47 -1.166816 2 H pz
25 0.742945 1 Ar pz 28 0.330882 1 Ar dxz
33 0.225358 1 Ar dxy 46 -0.214666 2 H py
16 -0.169699 1 Ar pz
Vector 28 Occ=0.000000D+00 E= 9.953055D-01
MO Center= 1.1D+00, -5.1D-17, -3.2D-17, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.362618 1 Ar s 5 -2.683237 1 Ar s
45 2.678891 2 H px 39 -2.333837 2 H s
23 1.886657 1 Ar px 40 -1.754959 2 H s
35 -1.598644 1 Ar dyy 37 -1.598644 1 Ar dzz
20 1.325956 1 Ar px 41 0.666581 2 H s
Vector 29 Occ=0.000000D+00 E= 1.590739D+00
MO Center= 2.8D-03, -1.9D-14, -1.9D-15, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.827583 1 Ar s 32 -5.952711 1 Ar dxx
35 -5.611783 1 Ar dyy 37 -5.611783 1 Ar dzz
5 -4.540284 1 Ar s 13 -1.919158 1 Ar s
4 -1.227634 1 Ar s 39 0.806645 2 H s
41 0.785198 2 H s 29 -0.613229 1 Ar dyy
Vector 30 Occ=0.000000D+00 E= 2.024436D+00
MO Center= -1.2D-02, -6.0D-16, 1.6D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.574235 1 Ar pz 19 -2.100953 1 Ar pz
25 -1.594906 1 Ar pz 16 0.612168 1 Ar pz
9 0.539291 1 Ar pz 12 0.200765 1 Ar pz
Vector 31 Occ=0.000000D+00 E= 2.024436D+00
MO Center= -1.2D-02, 1.8D-14, -1.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.574235 1 Ar py 18 -2.100953 1 Ar py
24 -1.594906 1 Ar py 15 0.612168 1 Ar py
8 0.539291 1 Ar py 11 0.200765 1 Ar py
Vector 32 Occ=0.000000D+00 E= 2.062288D+00
MO Center= 5.5D-01, 4.9D-15, 2.5D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.357655 1 Ar s 39 -3.099926 2 H s
20 2.571361 1 Ar px 17 -1.426549 1 Ar px
45 1.298008 2 H px 40 1.208635 2 H s
38 1.161677 2 H s 5 -0.750784 1 Ar s
35 -0.704405 1 Ar dyy 37 -0.704405 1 Ar dzz
Vector 33 Occ=0.000000D+00 E= 2.143272D+00
MO Center= -4.0D-02, 8.8D-16, -3.2D-17, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.895553 1 Ar dyz 36 -1.268574 1 Ar dyz
Vector 34 Occ=0.000000D+00 E= 2.143273D+00
MO Center= -4.0D-02, -9.7D-16, -1.6D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.947777 1 Ar dyy 31 -0.947777 1 Ar dzz
35 -0.634287 1 Ar dyy 37 0.634287 1 Ar dzz
Vector 35 Occ=0.000000D+00 E= 2.223645D+00
MO Center= 4.1D-01, -6.9D-15, 2.1D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.506222 1 Ar s 39 -2.472664 2 H s
23 1.761744 1 Ar px 5 -1.732755 1 Ar s
35 -1.670389 1 Ar dyy 37 -1.670389 1 Ar dzz
20 -1.313430 1 Ar px 17 1.276889 1 Ar px
38 1.204340 2 H s 13 -1.143589 1 Ar s
Vector 36 Occ=0.000000D+00 E= 2.230189D+00
MO Center= -6.6D-02, 6.0D-15, 3.5D-17, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.904840 1 Ar dxy 33 -1.536997 1 Ar dxy
46 0.317294 2 H py 24 -0.185069 1 Ar py
Vector 37 Occ=0.000000D+00 E= 2.230189D+00
MO Center= -6.6D-02, 7.3D-18, -2.2D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.904840 1 Ar dxz 34 -1.536997 1 Ar dxz
47 0.317294 2 H pz 25 -0.185069 1 Ar pz
Vector 38 Occ=0.000000D+00 E= 2.498607D+00
MO Center= 1.1D-01, 1.4D-15, 3.2D-16, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.392888 1 Ar px 6 2.280594 1 Ar s
39 -2.042841 2 H s 32 1.663082 1 Ar dxx
17 -1.302392 1 Ar px 45 1.278410 2 H px
5 -0.987690 1 Ar s 26 -0.912129 1 Ar dxx
35 -0.820044 1 Ar dyy 37 -0.820044 1 Ar dzz
Vector 39 Occ=0.000000D+00 E= 3.301901D+00
MO Center= 1.3D+00, 1.8D-18, 1.2D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.240721 2 H pz 47 -0.798573 2 H pz
25 0.297906 1 Ar pz 22 -0.193033 1 Ar pz
34 0.182772 1 Ar dxz 19 0.162286 1 Ar pz
Vector 40 Occ=0.000000D+00 E= 3.301901D+00
MO Center= 1.3D+00, 6.0D-16, 2.7D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.240721 2 H py 46 -0.798573 2 H py
24 0.297906 1 Ar py 21 -0.193033 1 Ar py
33 0.182772 1 Ar dxy 18 0.162286 1 Ar py
Vector 41 Occ=0.000000D+00 E= 3.490537D+00
MO Center= 1.2D+00, 2.3D-16, -3.1D-18, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.565499 1 Ar s 32 -1.605715 1 Ar dxx
35 -1.554753 1 Ar dyy 37 -1.554753 1 Ar dzz
42 -1.298997 2 H px 45 0.973830 2 H px
40 -0.857348 2 H s 23 0.752711 1 Ar px
26 -0.605817 1 Ar dxx 5 -0.581737 1 Ar s
Vector 42 Occ=0.000000D+00 E= 4.673308D+00
MO Center= -1.8D-02, 5.7D-17, 3.7D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.776991 1 Ar s 5 5.244132 1 Ar s
32 -4.845025 1 Ar dxx 35 -4.826751 1 Ar dyy
37 -4.826751 1 Ar dzz 4 -3.786934 1 Ar s
29 -3.208947 1 Ar dyy 31 -3.208947 1 Ar dzz
26 -3.185565 1 Ar dxx 13 -1.152503 1 Ar s
Vector 43 Occ=0.000000D+00 E= 1.302114D+01
MO Center= -4.0D-02, 1.1D-17, 9.0D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.673136 1 Ar pz 12 -2.032548 1 Ar pz
22 -1.593825 1 Ar pz 25 0.784745 1 Ar pz
9 -0.653218 1 Ar pz 16 -0.288977 1 Ar pz
Vector 44 Occ=0.000000D+00 E= 1.302114D+01
MO Center= -4.0D-02, 1.2D-15, 2.2D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.673136 1 Ar py 11 -2.032548 1 Ar py
21 -1.593825 1 Ar py 24 0.784745 1 Ar py
8 -0.653218 1 Ar py 15 -0.288977 1 Ar py
Vector 45 Occ=0.000000D+00 E= 1.332826D+01
MO Center= -2.2D-02, -7.1D-17, -4.2D-17, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.891239 1 Ar px 20 -2.116239 1 Ar px
10 -2.079413 1 Ar px 7 -0.690576 1 Ar px
23 0.651231 1 Ar px 39 0.540283 2 H s
32 -0.505045 1 Ar dxx 45 -0.473512 2 H px
14 -0.303922 1 Ar px 13 -0.178073 1 Ar s
Vector 46 Occ=0.000000D+00 E= 1.548053D+01
MO Center= -4.8D-02, -5.0D-16, -1.1D-17, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.698073 1 Ar s 5 4.339283 1 Ar s
3 -3.178238 1 Ar s 26 -2.657625 1 Ar dxx
29 -2.660913 1 Ar dyy 31 -2.660913 1 Ar dzz
32 -2.246350 1 Ar dxx 35 -2.227452 1 Ar dyy
37 -2.227452 1 Ar dzz 4 1.347463 1 Ar s
Vector 47 Occ=0.000000D+00 E= 2.490775D+02
MO Center= -4.0D-02, -4.3D-19, 5.6D-19, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.988991 1 Ar s 3 -1.794782 1 Ar s
1 -1.563917 1 Ar s 6 1.257876 1 Ar s
5 0.957932 1 Ar s 4 0.808238 1 Ar s
26 -0.622384 1 Ar dxx 29 -0.622130 1 Ar dyy
31 -0.622130 1 Ar dzz 32 -0.486857 1 Ar dxx
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-151862-perm/dft-b3lyp-151862.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 37.3 date: Wed Mar 16 00:27:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701227856564
One electron energy = -735.679238149032
Coulomb energy = 225.482929678873
Exchange-Corr. energy = -24.895878840197
Nuclear repulsion energy = 7.390959453793
Numeric. integr. density = 18.000004549298
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156718D+01
MO Center= -3.3D-02, -7.7D-18, 4.2D-17, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598312 1 Ar s 3 0.519818 1 Ar s
2 -0.331559 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126610D+00
MO Center= -3.6D-02, 3.7D-17, 5.0D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970314 1 Ar px 10 0.189295 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.116260D+00
MO Center= -3.5D-02, -3.1D-17, 3.2D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.886200 1 Ar py 9 -0.396124 1 Ar pz
11 0.172629 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.116260D+00
MO Center= -3.5D-02, -3.1D-17, -8.1D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.886200 1 Ar pz 8 0.396124 1 Ar py
12 0.172629 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.396329D+00
MO Center= 1.2D-01, -7.8D-15, 6.1D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751563 1 Ar s 4 -0.401080 1 Ar s
6 0.263308 1 Ar s 3 -0.244909 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.315390D-01
MO Center= 1.5D-01, 1.9D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.454462 1 Ar px 17 0.300029 1 Ar px
7 -0.260221 1 Ar px 39 0.224081 2 H s
5 -0.162988 1 Ar s 6 -0.153215 1 Ar s
38 0.151802 2 H s
Vector 8 Occ=2.000000D+00 E=-8.051582D-01
MO Center= -3.1D-03, 3.3D-14, 2.0D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.482857 1 Ar py 18 0.300289 1 Ar py
22 0.296962 1 Ar pz 8 -0.258083 1 Ar py
24 0.197849 1 Ar py 19 0.184680 1 Ar pz
9 -0.158723 1 Ar pz
Vector 9 Occ=2.000000D+00 E=-8.051582D-01
MO Center= -3.1D-03, 1.9D-14, -3.0D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.482857 1 Ar pz 19 0.300289 1 Ar pz
21 -0.296962 1 Ar py 9 -0.258083 1 Ar pz
25 0.197849 1 Ar pz 18 -0.184680 1 Ar py
8 0.158723 1 Ar py
Vector 10 Occ=0.000000D+00 E=-3.599180D-01
MO Center= 9.1D-01, -4.2D-15, 7.8D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.816520 2 H s 6 -0.591342 1 Ar s
39 0.530569 2 H s 23 -0.370108 1 Ar px
20 -0.363057 1 Ar px 13 -0.280343 1 Ar s
17 -0.202130 1 Ar px 38 0.201952 2 H s
32 0.180160 1 Ar dxx 7 0.163405 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.844465D-01
MO Center= 4.1D-01, -3.8D-13, -1.6D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.224423 1 Ar s 40 -0.777137 2 H s
41 0.500024 2 H s 23 0.357515 1 Ar px
39 -0.305224 2 H s 5 -0.275921 1 Ar s
14 0.213456 1 Ar px 32 -0.177286 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.256259D-01
MO Center= -4.4D-01, -2.8D-13, -3.2D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.954668 1 Ar px 6 0.906864 1 Ar s
13 -0.813940 1 Ar s 41 0.493029 2 H s
32 -0.246486 1 Ar dxx
Vector 13 Occ=0.000000D+00 E=-1.146260D-01
MO Center= 1.0D-02, 5.5D-13, -1.9D-13, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.156646 1 Ar py 16 -0.398220 1 Ar pz
24 -0.314158 1 Ar py 21 -0.184820 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.146260D-01
MO Center= 1.0D-02, 6.6D-14, 1.9D-13, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.156646 1 Ar pz 15 0.398220 1 Ar py
25 -0.314158 1 Ar pz 22 -0.184820 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-4.984452D-02
MO Center= 1.6D+00, -5.5D-15, 1.4D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.672266 1 Ar s 41 -2.796443 2 H s
6 -1.824655 1 Ar s 14 1.759180 1 Ar px
40 -0.902649 2 H s 5 0.374043 1 Ar s
35 0.345657 1 Ar dyy 37 0.345657 1 Ar dzz
32 0.205888 1 Ar dxx 39 0.186325 2 H s
Vector 16 Occ=0.000000D+00 E= 2.109904D-02
MO Center= 2.5D-01, -2.5D-15, 1.5D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.080201 1 Ar dxy 46 0.445136 2 H py
27 0.379922 1 Ar dxy
Vector 17 Occ=0.000000D+00 E= 2.109904D-02
MO Center= 2.5D-01, 7.6D-18, -1.0D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.080201 1 Ar dxz 47 0.445136 2 H pz
28 0.379922 1 Ar dxz
Vector 18 Occ=0.000000D+00 E= 9.525834D-02
MO Center= 8.1D-01, -6.2D-16, 2.0D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.005973 2 H s 13 -1.975467 1 Ar s
14 -1.602683 1 Ar px 39 -0.975046 2 H s
6 -0.504499 1 Ar s 41 -0.474028 2 H s
35 0.247832 1 Ar dyy 37 0.247832 1 Ar dzz
32 -0.226581 1 Ar dxx 5 0.166776 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.210438D-01
MO Center= -3.5D-02, 1.4D-16, 1.4D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478754 1 Ar dyz 30 0.450583 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.210443D-01
MO Center= -3.5D-02, -9.0D-16, 7.2D-17, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739377 1 Ar dyy 37 -0.739377 1 Ar dzz
29 0.225292 1 Ar dyy 31 -0.225292 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.474158D-01
MO Center= -3.6D-01, -2.3D-13, -4.4D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.492510 1 Ar px 14 -1.449057 1 Ar px
40 -1.277048 2 H s 41 1.103430 2 H s
20 -0.786205 1 Ar px 6 0.549181 1 Ar s
13 -0.515997 1 Ar s 45 0.421277 2 H px
Vector 22 Occ=0.000000D+00 E= 2.846947D-01
MO Center= -3.3D-02, -6.9D-15, 6.9D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.350726 1 Ar pz 16 -1.382584 1 Ar pz
22 -1.126754 1 Ar pz 24 -0.217662 1 Ar py
9 0.163108 1 Ar pz 34 -0.158786 1 Ar dxz
Vector 23 Occ=0.000000D+00 E= 2.846947D-01
MO Center= -3.3D-02, 1.3D-13, 1.1D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.350726 1 Ar py 15 -1.382584 1 Ar py
21 -1.126754 1 Ar py 25 0.217662 1 Ar pz
8 0.163108 1 Ar py 33 -0.158786 1 Ar dxy
Vector 24 Occ=0.000000D+00 E= 3.282911D-01
MO Center= 4.4D-01, 1.5D-13, -1.9D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 13.034669 1 Ar s 5 -6.010788 1 Ar s
32 -3.250951 1 Ar dxx 13 -3.102545 1 Ar s
35 -2.726314 1 Ar dyy 37 -2.726314 1 Ar dzz
41 1.610357 2 H s 40 -0.875058 2 H s
39 0.441917 2 H s 14 -0.370221 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.603766D-01
MO Center= 5.5D-01, -2.8D-14, -7.3D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.183779 1 Ar s 5 -3.948129 1 Ar s
13 -2.549921 1 Ar s 35 -2.156693 1 Ar dyy
37 -2.156693 1 Ar dzz 23 1.802032 1 Ar px
40 1.592394 2 H s 14 -1.574164 1 Ar px
39 -1.501157 2 H s 32 -1.270270 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.201590D-01
MO Center= 8.6D-01, 2.7D-16, 8.0D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.181241 1 Ar dxz 47 -1.124128 2 H pz
25 0.712425 1 Ar pz 33 0.413174 1 Ar dxy
46 -0.393197 2 H py 28 0.317758 1 Ar dxz
24 0.249192 1 Ar py 16 -0.162388 1 Ar pz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.065415 0.000000 0.000000 0.002523 -0.000000 -0.000000
2 H 2.369993 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 42.1 date: Wed Mar 16 00:27:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701228142617
One electron energy = -735.583184433921
Coulomb energy = 225.444739641211
Exchange-Corr. energy = -24.893541320449
Nuclear repulsion energy = 7.330757970542
Numeric. integr. density = 18.000004910088
Total iterative time = 1.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156625D+01
MO Center= -4.4D-02, -2.6D-16, -3.6D-17, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598310 1 Ar s 3 0.519826 1 Ar s
2 -0.331561 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.125693D+00
MO Center= -4.6D-02, 3.1D-16, 5.4D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970322 1 Ar px 10 0.189296 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115352D+00
MO Center= -4.5D-02, -1.2D-16, -3.8D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.904639 1 Ar py 9 0.351992 1 Ar pz
11 0.176219 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.115352D+00
MO Center= -4.5D-02, -7.2D-18, 3.1D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.904639 1 Ar pz 8 -0.351992 1 Ar py
12 0.176219 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.394153D+00
MO Center= 1.0D-01, -7.8D-15, 3.8D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.752321 1 Ar s 4 -0.401395 1 Ar s
6 0.263789 1 Ar s 3 -0.245185 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.288682D-01
MO Center= 1.5D-01, 2.0D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455792 1 Ar px 17 0.299451 1 Ar px
7 -0.260049 1 Ar px 39 0.224547 2 H s
5 -0.159650 1 Ar s 6 -0.152403 1 Ar s
38 0.150669 2 H s
Vector 8 Occ=2.000000D+00 E=-8.041041D-01
MO Center= -1.4D-02, 2.8D-14, -3.1D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.419829 1 Ar pz 21 -0.380802 1 Ar py
19 0.261056 1 Ar pz 18 -0.236789 1 Ar py
9 -0.224382 1 Ar pz 8 0.203524 1 Ar py
25 0.172379 1 Ar pz 24 -0.156355 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.041041D-01
MO Center= -1.4D-02, 2.4D-14, 2.2D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.419829 1 Ar py 22 0.380802 1 Ar pz
18 0.261056 1 Ar py 19 0.236789 1 Ar pz
8 -0.224382 1 Ar py 9 -0.203524 1 Ar pz
24 0.172379 1 Ar py 25 0.156355 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.636037D-01
MO Center= 9.0D-01, -4.0D-15, 6.7D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.799733 2 H s 6 -0.574026 1 Ar s
39 0.530447 2 H s 20 -0.362920 1 Ar px
23 -0.364242 1 Ar px 13 -0.268198 1 Ar s
17 -0.203094 1 Ar px 38 0.203483 2 H s
32 0.175749 1 Ar dxx 7 0.164149 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.839617D-01
MO Center= 4.0D-01, -1.5D-14, 2.1D-13, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.216966 1 Ar s 40 -0.767904 2 H s
41 0.506713 2 H s 23 0.351981 1 Ar px
39 -0.302074 2 H s 5 -0.269292 1 Ar s
14 0.207261 1 Ar px 32 -0.172453 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.253562D-01
MO Center= -4.4D-01, -3.5D-14, 4.4D-13, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.948900 1 Ar px 6 0.914127 1 Ar s
13 -0.823996 1 Ar s 41 0.508038 2 H s
32 -0.248226 1 Ar dxx 40 -0.152161 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145351D-01
MO Center= 5.3D-04, -2.9D-13, -4.0D-13, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.992448 1 Ar pz 15 0.715487 1 Ar py
25 -0.270318 1 Ar pz 24 -0.194880 1 Ar py
22 -0.158083 1 Ar pz
Vector 14 Occ=0.000000D+00 E=-1.145351D-01
MO Center= 5.3D-04, 3.3D-13, -2.4D-13, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.992448 1 Ar py 16 -0.715487 1 Ar pz
24 -0.270318 1 Ar py 25 0.194880 1 Ar pz
21 -0.158083 1 Ar py
Vector 15 Occ=0.000000D+00 E=-5.020142D-02
MO Center= 1.6D+00, -4.9D-14, -4.3D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.642789 1 Ar s 41 -2.770541 2 H s
6 -1.818852 1 Ar s 14 1.765457 1 Ar px
40 -0.905720 2 H s 5 0.375068 1 Ar s
35 0.345687 1 Ar dyy 37 0.345687 1 Ar dzz
32 0.203615 1 Ar dxx 39 0.184669 2 H s
Vector 16 Occ=0.000000D+00 E= 2.201062D-02
MO Center= 2.4D-01, 3.8D-16, -6.9D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.934730 1 Ar dxz 33 -0.545526 1 Ar dxy
47 0.385021 2 H pz 28 0.327267 1 Ar dxz
46 -0.224705 2 H py 27 -0.190999 1 Ar dxy
Vector 17 Occ=0.000000D+00 E= 2.201062D-02
MO Center= 2.4D-01, -7.3D-16, -1.6D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.934730 1 Ar dxy 34 0.545526 1 Ar dxz
46 0.385021 2 H py 27 0.327267 1 Ar dxy
47 0.224705 2 H pz 28 0.190999 1 Ar dxz
Vector 18 Occ=0.000000D+00 E= 9.545943D-02
MO Center= 8.2D-01, 1.2D-14, 1.8D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.969712 2 H s 13 -1.912626 1 Ar s
14 -1.575412 1 Ar px 39 -0.978108 2 H s
41 -0.507120 2 H s 6 -0.491141 1 Ar s
35 0.245135 1 Ar dyy 37 0.245135 1 Ar dzz
32 -0.229615 1 Ar dxx 5 0.160817 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.219722D-01
MO Center= -4.5D-02, -7.7D-16, -2.3D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478825 1 Ar dyz 30 0.450476 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.219723D-01
MO Center= -4.5D-02, -1.2D-15, 3.7D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739413 1 Ar dyy 37 -0.739413 1 Ar dzz
29 0.225238 1 Ar dyy 31 -0.225238 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.466756D-01
MO Center= -3.4D-01, -2.0D-13, -2.1D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.471674 1 Ar px 14 -1.453042 1 Ar px
40 -1.276535 2 H s 41 1.122513 2 H s
20 -0.784458 1 Ar px 6 0.654781 1 Ar s
13 -0.556479 1 Ar s 45 0.418710 2 H px
Vector 22 Occ=0.000000D+00 E= 2.850234D-01
MO Center= -4.4D-02, 9.4D-14, 1.5D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.330769 1 Ar py 15 -1.371111 1 Ar py
21 -1.117851 1 Ar py 25 0.362253 1 Ar pz
16 -0.213101 1 Ar pz 22 -0.173739 1 Ar pz
33 -0.162740 1 Ar dxy 8 0.161799 1 Ar py
Vector 23 Occ=0.000000D+00 E= 2.850234D-01
MO Center= -4.4D-02, -2.7D-15, 1.9D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.330769 1 Ar pz 16 -1.371111 1 Ar pz
22 -1.117851 1 Ar pz 24 -0.362253 1 Ar py
15 0.213101 1 Ar py 21 0.173739 1 Ar py
34 -0.162740 1 Ar dxz 9 0.161799 1 Ar pz
Vector 24 Occ=0.000000D+00 E= 3.272474D-01
MO Center= 4.0D-01, 1.4D-13, -2.8D-16, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.951416 1 Ar s 5 -5.972591 1 Ar s
32 -3.238032 1 Ar dxx 13 -3.067726 1 Ar s
35 -2.710388 1 Ar dyy 37 -2.710388 1 Ar dzz
41 1.577262 2 H s 40 -0.856053 2 H s
39 0.446349 2 H s 14 -0.340907 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.572798D-01
MO Center= 5.4D-01, -3.3D-14, -2.0D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.245800 1 Ar s 5 -3.975095 1 Ar s
13 -2.551567 1 Ar s 35 -2.165348 1 Ar dyy
37 -2.165348 1 Ar dzz 23 1.815263 1 Ar px
14 -1.582676 1 Ar px 40 1.571244 2 H s
39 -1.485438 2 H s 32 -1.294759 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.166915D-01
MO Center= 8.5D-01, 1.1D-15, -1.1D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.950554 1 Ar dxz 47 -0.906327 2 H pz
33 -0.795676 1 Ar dxy 46 0.758656 2 H py
25 0.579798 1 Ar pz 24 -0.485329 1 Ar py
28 0.257826 1 Ar dxz 27 -0.215817 1 Ar dxy
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.085415 0.000000 0.000000 -0.002442 -0.000000 -0.000000
2 H 2.369993 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 46.4 date: Wed Mar 16 00:28:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701240414011
One electron energy = -735.630895334834
Coulomb energy = 225.463681814749
Exchange-Corr. energy = -24.894700971560
Nuclear repulsion energy = 7.360674077634
Numeric. integr. density = 18.000004794973
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, 5.3D-03, 2.9D-14, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126152D+00
MO Center= -4.1D-02, 5.3D-03, -2.2D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970310 1 Ar px 10 0.189294 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, 5.3D-03, -2.4D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970697 1 Ar py 11 0.189088 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, 5.3D-03, -6.6D-15, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.970705 1 Ar pz 12 0.189089 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.395235D+00
MO Center= 1.1D-01, 4.7D-03, 8.4D-14, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751950 1 Ar s 4 -0.401241 1 Ar s
6 0.263554 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.301998D-01
MO Center= 1.5D-01, 4.5D-03, 2.0D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455130 1 Ar px 17 0.299735 1 Ar px
7 -0.260132 1 Ar px 39 0.224318 2 H s
5 -0.161304 1 Ar s 6 -0.152798 1 Ar s
38 0.151232 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, 5.2D-03, -1.6D-13, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.566831 1 Ar py 18 0.352487 1 Ar py
8 -0.302957 1 Ar py 24 0.232497 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, 5.2D-03, -9.7D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.566835 1 Ar pz 19 0.352490 1 Ar pz
9 -0.302960 1 Ar pz 25 0.232499 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.617675D-01
MO Center= 9.1D-01, 1.4D-03, -1.2D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808040 2 H s 6 -0.582590 1 Ar s
39 0.530512 2 H s 23 -0.367151 1 Ar px
20 -0.362994 1 Ar px 13 -0.274192 1 Ar s
17 -0.202620 1 Ar px 38 0.202724 2 H s
32 0.177933 1 Ar dxx 7 0.163782 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842031D-01
MO Center= 4.0D-01, 3.5D-03, 6.7D-13, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220652 1 Ar s 40 -0.772472 2 H s
41 0.503400 2 H s 23 0.354727 1 Ar px
39 -0.303633 2 H s 5 -0.272593 1 Ar s
14 0.210332 1 Ar px 32 -0.174852 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254907D-01
MO Center= -4.4D-01, 6.9D-03, 9.4D-14, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951809 1 Ar px 6 0.910509 1 Ar s
13 -0.818925 1 Ar s 41 0.500530 2 H s
32 -0.247362 1 Ar dxx 40 -0.150436 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 5.1D-03, 2.0D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.223363 1 Ar py 24 -0.332749 1 Ar py
21 -0.195172 1 Ar py 18 -0.152356 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 5.1D-03, -2.8D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.223373 1 Ar pz 25 -0.332751 1 Ar pz
22 -0.195174 1 Ar pz 19 -0.152357 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-5.002392D-02
MO Center= 1.6D+00, -1.3D-03, 6.0D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657522 1 Ar s 41 -2.783470 2 H s
6 -1.821733 1 Ar s 14 1.762332 1 Ar px
40 -0.904229 2 H s 5 0.374549 1 Ar s
35 0.345670 1 Ar dyy 37 0.345673 1 Ar dzz
32 0.204745 1 Ar dxx 39 0.185495 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, 4.1D-03, -4.7D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.081251 1 Ar dxy 46 0.445481 2 H py
27 0.379426 1 Ar dxy
Vector 17 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, 4.1D-03, 1.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.081278 1 Ar dxz 47 0.445485 2 H pz
28 0.379435 1 Ar dxz
Vector 18 Occ=0.000000D+00 E= 9.535840D-02
MO Center= 8.1D-01, 1.8D-03, -9.9D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987722 2 H s 13 -1.943815 1 Ar s
14 -1.588979 1 Ar px 39 -0.976591 2 H s
6 -0.497725 1 Ar s 41 -0.490705 2 H s
35 0.246460 1 Ar dyy 37 0.246468 1 Ar dzz
32 -0.228111 1 Ar dxx 5 0.163752 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215087D-01
MO Center= -4.0D-02, 5.3D-03, 9.8D-14, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478777 1 Ar dyz 30 0.450526 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215090D-01
MO Center= -4.0D-02, 5.3D-03, 9.8D-14, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739382 1 Ar dyy 37 -0.739395 1 Ar dzz
29 0.225261 1 Ar dyy 31 -0.225265 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470490D-01
MO Center= -3.5D-01, 6.6D-03, 7.4D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482162 1 Ar px 14 -1.451169 1 Ar px
40 -1.276736 2 H s 41 1.113123 2 H s
20 -0.785430 1 Ar px 6 0.602313 1 Ar s
13 -0.536495 1 Ar s 45 0.419965 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, 5.3D-03, -4.6D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359749 1 Ar py 15 -1.388024 1 Ar py
21 -1.131418 1 Ar py 8 0.163773 1 Ar py
33 -0.162082 1 Ar dxy
Vector 23 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, 5.3D-03, 6.5D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.359769 1 Ar pz 16 -1.388036 1 Ar pz
22 -1.131427 1 Ar pz 9 0.163774 1 Ar pz
34 -0.162086 1 Ar dxz
Vector 24 Occ=0.000000D+00 E= 3.277613D-01
MO Center= 4.2D-01, 3.4D-03, -2.1D-13, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.992900 1 Ar s 5 -5.991616 1 Ar s
32 -3.244545 1 Ar dxx 13 -3.085164 1 Ar s
35 -2.718306 1 Ar dyy 37 -2.718297 1 Ar dzz
41 1.593797 2 H s 40 -0.865492 2 H s
39 0.444223 2 H s 14 -0.355562 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588179D-01
MO Center= 5.5D-01, 2.9D-03, -9.9D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215243 1 Ar s 5 -3.961823 1 Ar s
13 -2.550770 1 Ar s 35 -2.161102 1 Ar dyy
37 -2.161116 1 Ar dzz 23 1.808697 1 Ar px
14 -1.578421 1 Ar px 40 1.581702 2 H s
39 -1.493294 2 H s 32 -1.282616 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184181D-01
MO Center= 8.6D-01, 1.6D-03, 1.3D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.245440 1 Ar dxy 46 -1.186378 2 H py
24 0.755414 1 Ar py 27 0.336424 1 Ar dxy
15 -0.172549 1 Ar py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 0.010000 0.000000 -0.000005 0.000000 -0.000000
2 H 2.369993 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 50.8 date: Wed Mar 16 00:28:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701240414011
One electron energy = -735.630895334833
Coulomb energy = 225.463681814749
Exchange-Corr. energy = -24.894700971560
Nuclear repulsion energy = 7.360674077634
Numeric. integr. density = 18.000004794973
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, -5.3D-03, -1.6D-14, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126152D+00
MO Center= -4.1D-02, -5.3D-03, 1.9D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970310 1 Ar px 10 0.189294 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, -5.3D-03, 1.3D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970697 1 Ar py 11 0.189088 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, -5.3D-03, 1.1D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.970705 1 Ar pz 12 0.189089 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.395235D+00
MO Center= 1.1D-01, -4.7D-03, -2.0D-13, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751950 1 Ar s 4 -0.401241 1 Ar s
6 0.263554 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.301998D-01
MO Center= 1.5D-01, -4.5D-03, -5.6D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455130 1 Ar px 17 0.299735 1 Ar px
7 -0.260132 1 Ar px 39 0.224318 2 H s
5 -0.161304 1 Ar s 6 -0.152798 1 Ar s
38 0.151232 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, -5.2D-03, 1.7D-13, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.566831 1 Ar py 18 0.352487 1 Ar py
8 -0.302957 1 Ar py 24 0.232497 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, -5.2D-03, 5.0D-13, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.566835 1 Ar pz 19 0.352490 1 Ar pz
9 -0.302960 1 Ar pz 25 0.232499 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.617675D-01
MO Center= 9.1D-01, -1.4D-03, -9.3D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808040 2 H s 6 -0.582590 1 Ar s
39 0.530512 2 H s 23 -0.367151 1 Ar px
20 -0.362994 1 Ar px 13 -0.274192 1 Ar s
17 -0.202620 1 Ar px 38 0.202724 2 H s
32 0.177933 1 Ar dxx 7 0.163782 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842031D-01
MO Center= 4.0D-01, -3.5D-03, -1.6D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220652 1 Ar s 40 -0.772472 2 H s
41 0.503400 2 H s 23 0.354727 1 Ar px
39 -0.303633 2 H s 5 -0.272593 1 Ar s
14 0.210332 1 Ar px 32 -0.174852 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254907D-01
MO Center= -4.4D-01, -6.9D-03, 3.3D-13, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951809 1 Ar px 6 0.910509 1 Ar s
13 -0.818925 1 Ar s 41 0.500530 2 H s
32 -0.247362 1 Ar dxx 40 -0.150436 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, -5.1D-03, 2.2D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.223363 1 Ar py 24 -0.332749 1 Ar py
21 -0.195172 1 Ar py 18 -0.152356 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, -5.1D-03, -9.8D-13, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.223373 1 Ar pz 25 -0.332751 1 Ar pz
22 -0.195174 1 Ar pz 19 -0.152357 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-5.002392D-02
MO Center= 1.6D+00, 1.3D-03, -1.5D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657522 1 Ar s 41 -2.783470 2 H s
6 -1.821733 1 Ar s 14 1.762332 1 Ar px
40 -0.904229 2 H s 5 0.374549 1 Ar s
35 0.345670 1 Ar dyy 37 0.345673 1 Ar dzz
32 0.204745 1 Ar dxx 39 0.185495 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, -4.1D-03, 9.4D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.081251 1 Ar dxy 46 0.445481 2 H py
27 0.379426 1 Ar dxy
Vector 17 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, -4.1D-03, -7.5D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.081278 1 Ar dxz 47 0.445485 2 H pz
28 0.379435 1 Ar dxz
Vector 18 Occ=0.000000D+00 E= 9.535840D-02
MO Center= 8.1D-01, -1.8D-03, 1.0D-13, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987722 2 H s 13 -1.943815 1 Ar s
14 -1.588979 1 Ar px 39 -0.976591 2 H s
6 -0.497725 1 Ar s 41 -0.490705 2 H s
35 0.246460 1 Ar dyy 37 0.246468 1 Ar dzz
32 -0.228111 1 Ar dxx 5 0.163752 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215087D-01
MO Center= -4.0D-02, -5.3D-03, -1.8D-13, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478777 1 Ar dyz 30 0.450526 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215090D-01
MO Center= -4.0D-02, -5.3D-03, -1.8D-13, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739382 1 Ar dyy 37 -0.739395 1 Ar dzz
29 0.225261 1 Ar dyy 31 -0.225265 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470490D-01
MO Center= -3.5D-01, -6.6D-03, 8.0D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482162 1 Ar px 14 -1.451169 1 Ar px
40 -1.276736 2 H s 41 1.113123 2 H s
20 -0.785430 1 Ar px 6 0.602313 1 Ar s
13 -0.536495 1 Ar s 45 0.419965 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, -5.3D-03, 4.5D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359749 1 Ar py 15 -1.388024 1 Ar py
21 -1.131418 1 Ar py 8 0.163773 1 Ar py
33 -0.162082 1 Ar dxy
Vector 23 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, -5.3D-03, -1.6D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.359769 1 Ar pz 16 -1.388036 1 Ar pz
22 -1.131427 1 Ar pz 9 0.163774 1 Ar pz
34 -0.162086 1 Ar dxz
Vector 24 Occ=0.000000D+00 E= 3.277613D-01
MO Center= 4.2D-01, -3.4D-03, 8.7D-13, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.992900 1 Ar s 5 -5.991616 1 Ar s
32 -3.244545 1 Ar dxx 13 -3.085164 1 Ar s
35 -2.718306 1 Ar dyy 37 -2.718297 1 Ar dzz
41 1.593797 2 H s 40 -0.865492 2 H s
39 0.444223 2 H s 14 -0.355562 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588179D-01
MO Center= 5.5D-01, -2.9D-03, 2.7D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215243 1 Ar s 5 -3.961823 1 Ar s
13 -2.550770 1 Ar s 35 -2.161102 1 Ar dyy
37 -2.161116 1 Ar dzz 23 1.808697 1 Ar px
14 -1.578421 1 Ar px 40 1.581702 2 H s
39 -1.493294 2 H s 32 -1.282616 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184181D-01
MO Center= 8.6D-01, -1.6D-03, -4.9D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.245440 1 Ar dxy 46 -1.186378 2 H py
24 0.755414 1 Ar py 27 0.336424 1 Ar dxy
15 -0.172549 1 Ar py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 -0.010000 0.000000 -0.000005 -0.000000 -0.000000
2 H 2.369993 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 55.2 date: Wed Mar 16 00:28:11 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701240414011
One electron energy = -735.630895334834
Coulomb energy = 225.463681814749
Exchange-Corr. energy = -24.894700971560
Nuclear repulsion energy = 7.360674077634
Numeric. integr. density = 18.000004794973
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, 1.6D-14, 5.3D-03, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126152D+00
MO Center= -4.1D-02, 2.8D-15, 5.3D-03, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970310 1 Ar px 10 0.189294 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, -1.1D-14, 5.3D-03, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.970697 1 Ar pz 12 0.189088 1 Ar pz
Vector 5 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, 1.7D-14, 5.3D-03, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970705 1 Ar py 11 0.189089 1 Ar py
Vector 6 Occ=2.000000D+00 E=-1.395235D+00
MO Center= 1.1D-01, -2.6D-14, 4.7D-03, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751950 1 Ar s 4 -0.401241 1 Ar s
6 0.263554 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.301998D-01
MO Center= 1.5D-01, -4.7D-14, 4.5D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455130 1 Ar px 17 0.299735 1 Ar px
7 -0.260132 1 Ar px 39 0.224318 2 H s
5 -0.161304 1 Ar s 6 -0.152798 1 Ar s
38 0.151232 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, 8.8D-15, 5.2D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.566831 1 Ar pz 19 0.352487 1 Ar pz
9 -0.302957 1 Ar pz 25 0.232497 1 Ar pz
Vector 9 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, 1.2D-13, 5.2D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.566835 1 Ar py 18 0.352490 1 Ar py
8 -0.302960 1 Ar py 24 0.232499 1 Ar py
Vector 10 Occ=0.000000D+00 E=-3.617675D-01
MO Center= 9.1D-01, -1.8D-14, 1.4D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808040 2 H s 6 -0.582590 1 Ar s
39 0.530512 2 H s 23 -0.367151 1 Ar px
20 -0.362994 1 Ar px 13 -0.274192 1 Ar s
17 -0.202620 1 Ar px 38 0.202724 2 H s
32 0.177933 1 Ar dxx 7 0.163782 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842031D-01
MO Center= 4.0D-01, 1.1D-13, 3.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220652 1 Ar s 40 -0.772472 2 H s
41 0.503400 2 H s 23 0.354727 1 Ar px
39 -0.303633 2 H s 5 -0.272593 1 Ar s
14 0.210332 1 Ar px 32 -0.174852 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254907D-01
MO Center= -4.4D-01, -9.5D-13, 6.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951809 1 Ar px 6 0.910509 1 Ar s
13 -0.818925 1 Ar s 41 0.500530 2 H s
32 -0.247362 1 Ar dxx 40 -0.150436 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 5.5D-12, 5.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.223363 1 Ar pz 25 -0.332749 1 Ar pz
22 -0.195172 1 Ar pz 19 -0.152356 1 Ar pz
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, -4.5D-12, 5.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.223373 1 Ar py 24 -0.332751 1 Ar py
21 -0.195174 1 Ar py 18 -0.152357 1 Ar py
Vector 15 Occ=0.000000D+00 E=-5.002392D-02
MO Center= 1.6D+00, -7.0D-14, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657522 1 Ar s 41 -2.783470 2 H s
6 -1.821733 1 Ar s 14 1.762332 1 Ar px
40 -0.904229 2 H s 5 0.374549 1 Ar s
35 0.345673 1 Ar dyy 37 0.345670 1 Ar dzz
32 0.204745 1 Ar dxx 39 0.185495 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, -5.0D-14, 4.1D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.081251 1 Ar dxz 47 0.445481 2 H pz
28 0.379426 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, -7.9D-15, 4.1D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.081278 1 Ar dxy 46 0.445485 2 H py
27 0.379435 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 9.535840D-02
MO Center= 8.1D-01, 7.7D-14, 1.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987722 2 H s 13 -1.943815 1 Ar s
14 -1.588979 1 Ar px 39 -0.976591 2 H s
6 -0.497725 1 Ar s 41 -0.490705 2 H s
35 0.246468 1 Ar dyy 37 0.246460 1 Ar dzz
32 -0.228111 1 Ar dxx 5 0.163752 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215087D-01
MO Center= -4.0D-02, -4.8D-14, 5.3D-03, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478777 1 Ar dyz 30 0.450526 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215090D-01
MO Center= -4.0D-02, -4.8D-14, 5.3D-03, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739395 1 Ar dyy 37 -0.739382 1 Ar dzz
29 0.225265 1 Ar dyy 31 -0.225261 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470490D-01
MO Center= -3.5D-01, -3.8D-13, 6.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482162 1 Ar px 14 -1.451169 1 Ar px
40 -1.276736 2 H s 41 1.113123 2 H s
20 -0.785430 1 Ar px 6 0.602313 1 Ar s
13 -0.536495 1 Ar s 45 0.419965 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, -5.4D-13, 5.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.359749 1 Ar pz 16 -1.388024 1 Ar pz
22 -1.131418 1 Ar pz 9 0.163773 1 Ar pz
34 -0.162082 1 Ar dxz
Vector 23 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, 2.6D-13, 5.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359769 1 Ar py 15 -1.388036 1 Ar py
21 -1.131427 1 Ar py 8 0.163774 1 Ar py
33 -0.162086 1 Ar dxy
Vector 24 Occ=0.000000D+00 E= 3.277613D-01
MO Center= 4.2D-01, 5.5D-13, 3.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.992900 1 Ar s 5 -5.991616 1 Ar s
32 -3.244545 1 Ar dxx 13 -3.085164 1 Ar s
35 -2.718297 1 Ar dyy 37 -2.718306 1 Ar dzz
41 1.593797 2 H s 40 -0.865492 2 H s
39 0.444223 2 H s 14 -0.355562 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588179D-01
MO Center= 5.5D-01, -5.1D-14, 2.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215243 1 Ar s 5 -3.961823 1 Ar s
13 -2.550770 1 Ar s 35 -2.161116 1 Ar dyy
37 -2.161102 1 Ar dzz 23 1.808697 1 Ar px
14 -1.578421 1 Ar px 40 1.581702 2 H s
39 -1.493294 2 H s 32 -1.282616 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184181D-01
MO Center= 8.6D-01, 9.4D-15, 1.6D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.245440 1 Ar dxz 47 -1.186378 2 H pz
25 0.755414 1 Ar pz 28 0.336424 1 Ar dxz
16 -0.172549 1 Ar pz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 0.000000 0.010000 -0.000005 -0.000000 0.000000
2 H 2.369993 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 59.6 date: Wed Mar 16 00:28:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701240414012
One electron energy = -735.630895334834
Coulomb energy = 225.463681814749
Exchange-Corr. energy = -24.894700971560
Nuclear repulsion energy = 7.360674077634
Numeric. integr. density = 18.000004794973
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, 3.0D-14, -5.3D-03, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126152D+00
MO Center= -4.1D-02, -5.4D-14, -5.3D-03, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970310 1 Ar px 10 0.189294 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, -1.5D-14, -5.3D-03, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.970697 1 Ar pz 12 0.189088 1 Ar pz
Vector 5 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, 6.8D-15, -5.3D-03, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970705 1 Ar py 11 0.189089 1 Ar py
Vector 6 Occ=2.000000D+00 E=-1.395235D+00
MO Center= 1.1D-01, -1.7D-14, -4.7D-03, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751950 1 Ar s 4 -0.401241 1 Ar s
6 0.263554 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.301998D-01
MO Center= 1.5D-01, 7.6D-15, -4.5D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455130 1 Ar px 17 0.299735 1 Ar px
7 -0.260132 1 Ar px 39 0.224318 2 H s
5 -0.161304 1 Ar s 6 -0.152798 1 Ar s
38 0.151232 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, -7.3D-14, -5.2D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.566831 1 Ar pz 19 0.352487 1 Ar pz
9 -0.302957 1 Ar pz 25 0.232497 1 Ar pz
Vector 9 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, 1.7D-13, -5.2D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.566835 1 Ar py 18 0.352490 1 Ar py
8 -0.302960 1 Ar py 24 0.232499 1 Ar py
Vector 10 Occ=0.000000D+00 E=-3.617675D-01
MO Center= 9.1D-01, -7.1D-14, -1.4D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808040 2 H s 6 -0.582590 1 Ar s
39 0.530512 2 H s 23 -0.367151 1 Ar px
20 -0.362994 1 Ar px 13 -0.274192 1 Ar s
17 -0.202620 1 Ar px 38 0.202724 2 H s
32 0.177933 1 Ar dxx 7 0.163782 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842031D-01
MO Center= 4.0D-01, -1.2D-13, -3.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220652 1 Ar s 40 -0.772472 2 H s
41 0.503400 2 H s 23 0.354727 1 Ar px
39 -0.303633 2 H s 5 -0.272593 1 Ar s
14 0.210332 1 Ar px 32 -0.174852 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254907D-01
MO Center= -4.4D-01, -6.0D-13, -6.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951809 1 Ar px 6 0.910509 1 Ar s
13 -0.818925 1 Ar s 41 0.500530 2 H s
32 -0.247362 1 Ar dxx 40 -0.150436 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 1.9D-13, -5.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.223363 1 Ar pz 25 -0.332749 1 Ar pz
22 -0.195172 1 Ar pz 19 -0.152356 1 Ar pz
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 5.2D-13, -5.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.223373 1 Ar py 24 -0.332751 1 Ar py
21 -0.195174 1 Ar py 18 -0.152357 1 Ar py
Vector 15 Occ=0.000000D+00 E=-5.002392D-02
MO Center= 1.6D+00, -5.6D-14, 1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657522 1 Ar s 41 -2.783470 2 H s
6 -1.821733 1 Ar s 14 1.762332 1 Ar px
40 -0.904229 2 H s 5 0.374549 1 Ar s
35 0.345673 1 Ar dyy 37 0.345670 1 Ar dzz
32 0.204745 1 Ar dxx 39 0.185495 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, -5.1D-14, -4.1D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.081251 1 Ar dxz 47 0.445481 2 H pz
28 0.379426 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, 1.4D-13, -4.1D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.081278 1 Ar dxy 46 0.445485 2 H py
27 0.379435 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 9.535840D-02
MO Center= 8.1D-01, -8.9D-14, -1.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987722 2 H s 13 -1.943815 1 Ar s
14 -1.588979 1 Ar px 39 -0.976591 2 H s
6 -0.497725 1 Ar s 41 -0.490705 2 H s
35 0.246468 1 Ar dyy 37 0.246460 1 Ar dzz
32 -0.228111 1 Ar dxx 5 0.163752 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215087D-01
MO Center= -4.0D-02, 3.0D-14, -5.3D-03, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478777 1 Ar dyz 30 0.450526 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215090D-01
MO Center= -4.0D-02, 2.7D-14, -5.3D-03, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739395 1 Ar dyy 37 -0.739382 1 Ar dzz
29 0.225265 1 Ar dyy 31 -0.225261 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470490D-01
MO Center= -3.5D-01, -7.5D-14, -6.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482162 1 Ar px 14 -1.451169 1 Ar px
40 -1.276736 2 H s 41 1.113123 2 H s
20 -0.785430 1 Ar px 6 0.602313 1 Ar s
13 -0.536495 1 Ar s 45 0.419965 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, -5.0D-13, -5.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.359749 1 Ar pz 16 -1.388024 1 Ar pz
22 -1.131418 1 Ar pz 9 0.163773 1 Ar pz
34 -0.162082 1 Ar dxz
Vector 23 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, 1.5D-13, -5.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359769 1 Ar py 15 -1.388036 1 Ar py
21 -1.131427 1 Ar py 8 0.163774 1 Ar py
33 -0.162086 1 Ar dxy
Vector 24 Occ=0.000000D+00 E= 3.277613D-01
MO Center= 4.2D-01, 3.9D-13, -3.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.992900 1 Ar s 5 -5.991616 1 Ar s
32 -3.244545 1 Ar dxx 13 -3.085164 1 Ar s
35 -2.718297 1 Ar dyy 37 -2.718306 1 Ar dzz
41 1.593797 2 H s 40 -0.865492 2 H s
39 0.444223 2 H s 14 -0.355562 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588179D-01
MO Center= 5.5D-01, -1.3D-14, -2.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215243 1 Ar s 5 -3.961823 1 Ar s
13 -2.550770 1 Ar s 35 -2.161116 1 Ar dyy
37 -2.161102 1 Ar dzz 23 1.808697 1 Ar px
14 -1.578421 1 Ar px 40 1.581702 2 H s
39 -1.493294 2 H s 32 -1.282616 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184181D-01
MO Center= 8.6D-01, 1.9D-14, -1.6D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.245440 1 Ar dxz 47 -1.186378 2 H pz
25 0.755414 1 Ar pz 28 0.336424 1 Ar dxz
16 -0.172549 1 Ar pz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 0.000000 -0.010000 -0.000005 -0.000000 -0.000000
2 H 2.369993 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 64.3 date: Wed Mar 16 00:28:20 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701228142732
One electron energy = -735.583184434021
Coulomb energy = 225.444739641215
Exchange-Corr. energy = -24.893541320469
Nuclear repulsion energy = 7.330757970542
Numeric. integr. density = 18.000004910088
Total iterative time = 1.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156625D+01
MO Center= -3.9D-02, -2.5D-17, -1.1D-16, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598310 1 Ar s 3 0.519826 1 Ar s
2 -0.331561 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.125693D+00
MO Center= -4.1D-02, -8.7D-18, 3.2D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970322 1 Ar px 10 0.189296 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115352D+00
MO Center= -4.0D-02, 4.8D-18, 1.2D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.951252 1 Ar py 9 0.193366 1 Ar pz
11 0.185299 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.115352D+00
MO Center= -4.0D-02, -5.8D-18, 4.6D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.951252 1 Ar pz 8 -0.193366 1 Ar py
12 0.185299 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.394153D+00
MO Center= 1.1D-01, -7.6D-15, 4.9D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.752321 1 Ar s 4 -0.401395 1 Ar s
6 0.263789 1 Ar s 3 -0.245185 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.288682D-01
MO Center= 1.5D-01, 2.0D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455792 1 Ar px 17 0.299451 1 Ar px
7 -0.260049 1 Ar px 39 0.224547 2 H s
5 -0.159650 1 Ar s 6 -0.152403 1 Ar s
38 0.150669 2 H s
Vector 8 Occ=2.000000D+00 E=-8.041041D-01
MO Center= -8.7D-03, 5.0D-15, 1.2D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.518071 1 Ar pz 19 0.322145 1 Ar pz
9 -0.276889 1 Ar pz 21 0.229932 1 Ar py
25 0.212717 1 Ar pz
Vector 9 Occ=2.000000D+00 E=-8.041041D-01
MO Center= -8.7D-03, 4.7D-14, -2.1D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.518071 1 Ar py 18 0.322145 1 Ar py
8 -0.276889 1 Ar py 22 -0.229932 1 Ar pz
24 0.212717 1 Ar py
Vector 10 Occ=0.000000D+00 E=-3.636037D-01
MO Center= 9.1D-01, -4.0D-15, 7.9D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.799733 2 H s 6 -0.574026 1 Ar s
39 0.530447 2 H s 20 -0.362920 1 Ar px
23 -0.364242 1 Ar px 13 -0.268198 1 Ar s
17 -0.203094 1 Ar px 38 0.203483 2 H s
32 0.175749 1 Ar dxx 7 0.164149 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.839617D-01
MO Center= 4.0D-01, -1.2D-14, -3.5D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.216966 1 Ar s 40 -0.767904 2 H s
41 0.506713 2 H s 23 0.351981 1 Ar px
39 -0.302074 2 H s 5 -0.269292 1 Ar s
14 0.207261 1 Ar px 32 -0.172453 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.253562D-01
MO Center= -4.3D-01, 7.4D-14, -2.0D-14, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.948900 1 Ar px 6 0.914127 1 Ar s
13 -0.823996 1 Ar s 41 0.508038 2 H s
32 -0.248226 1 Ar dxx 40 -0.152161 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145351D-01
MO Center= 5.8D-03, -1.4D-14, -1.7D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.923324 1 Ar pz 15 0.802713 1 Ar py
25 -0.251490 1 Ar pz 24 -0.218639 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.145351D-01
MO Center= 5.8D-03, -6.5D-14, 5.7D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.923324 1 Ar py 16 -0.802713 1 Ar pz
24 -0.251490 1 Ar py 25 0.218639 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-5.020142D-02
MO Center= 1.6D+00, -3.8D-14, 1.5D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.642789 1 Ar s 41 -2.770541 2 H s
6 -1.818852 1 Ar s 14 1.765457 1 Ar px
40 -0.905720 2 H s 5 0.375068 1 Ar s
35 0.345687 1 Ar dyy 37 0.345687 1 Ar dzz
32 0.203615 1 Ar dxx 39 0.184669 2 H s
Vector 16 Occ=0.000000D+00 E= 2.201062D-02
MO Center= 2.5D-01, -1.2D-15, -7.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.904734 1 Ar dxy 34 0.593949 1 Ar dxz
46 0.372666 2 H py 27 0.316765 1 Ar dxy
47 0.244652 2 H pz 28 0.207953 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.201062D-02
MO Center= 2.5D-01, -8.5D-17, 8.1D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.904734 1 Ar dxz 33 -0.593949 1 Ar dxy
47 0.372666 2 H pz 28 0.316765 1 Ar dxz
46 -0.244652 2 H py 27 -0.207953 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 9.545943D-02
MO Center= 8.2D-01, 9.3D-15, 1.6D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.969712 2 H s 13 -1.912626 1 Ar s
14 -1.575412 1 Ar px 39 -0.978108 2 H s
41 -0.507120 2 H s 6 -0.491141 1 Ar s
35 0.245135 1 Ar dyy 37 0.245135 1 Ar dzz
32 -0.229615 1 Ar dxx 5 0.160817 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.219722D-01
MO Center= -4.0D-02, -1.1D-15, 8.0D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478825 1 Ar dyz 30 0.450476 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.219723D-01
MO Center= -4.0D-02, -1.9D-15, 5.9D-17, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739413 1 Ar dyy 37 -0.739413 1 Ar dzz
29 0.225238 1 Ar dyy 31 -0.225238 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.466756D-01
MO Center= -3.4D-01, -2.0D-13, -3.7D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.471674 1 Ar px 14 -1.453042 1 Ar px
40 -1.276535 2 H s 41 1.122513 2 H s
20 -0.784458 1 Ar px 6 0.654781 1 Ar s
13 -0.556479 1 Ar s 45 0.418710 2 H px
Vector 22 Occ=0.000000D+00 E= 2.850234D-01
MO Center= -3.8D-02, 3.9D-16, 2.3D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.358127 1 Ar pz 16 -1.387205 1 Ar pz
22 -1.130972 1 Ar pz 34 -0.164651 1 Ar dxz
9 0.163698 1 Ar pz
Vector 23 Occ=0.000000D+00 E= 2.850234D-01
MO Center= -3.8D-02, 1.2D-13, 2.1D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.358127 1 Ar py 15 -1.387205 1 Ar py
21 -1.130972 1 Ar py 33 -0.164651 1 Ar dxy
8 0.163698 1 Ar py
Vector 24 Occ=0.000000D+00 E= 3.272474D-01
MO Center= 4.1D-01, 1.1D-13, 2.0D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.951416 1 Ar s 5 -5.972591 1 Ar s
32 -3.238032 1 Ar dxx 13 -3.067726 1 Ar s
35 -2.710388 1 Ar dyy 37 -2.710388 1 Ar dzz
41 1.577262 2 H s 40 -0.856053 2 H s
39 0.446349 2 H s 14 -0.340907 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.572798D-01
MO Center= 5.5D-01, -3.4D-14, -2.5D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.245800 1 Ar s 5 -3.975095 1 Ar s
13 -2.551567 1 Ar s 35 -2.165348 1 Ar dyy
37 -2.165348 1 Ar dzz 23 1.815263 1 Ar px
14 -1.582676 1 Ar px 40 1.571244 2 H s
39 -1.485438 2 H s 32 -1.294759 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.166915D-01
MO Center= 8.6D-01, 3.3D-15, -6.5D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.220803 1 Ar dxy 46 -1.164002 2 H py
24 0.744639 1 Ar py 27 0.331128 1 Ar dxy
34 -0.215159 1 Ar dxz 47 0.205148 2 H pz
15 -0.170452 1 Ar py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 0.000000 0.000000 -0.002442 -0.000000 -0.000000
2 H 2.379993 0.000000 0.000000 0.002442 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 68.7 date: Wed Mar 16 00:28:25 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701227856763
One electron energy = -735.679238149429
Coulomb energy = 225.482929679115
Exchange-Corr. energy = -24.895878840242
Nuclear repulsion energy = 7.390959453793
Numeric. integr. density = 18.000004549298
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156718D+01
MO Center= -3.9D-02, 1.5D-16, -4.9D-18, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598312 1 Ar s 3 0.519818 1 Ar s
2 -0.331559 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126610D+00
MO Center= -4.1D-02, 1.4D-16, 5.6D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970314 1 Ar px 10 0.189295 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.116260D+00
MO Center= -4.0D-02, -1.4D-16, -1.6D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.718864 1 Ar pz 8 0.652303 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.116260D+00
MO Center= -4.0D-02, -1.3D-16, 1.3D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.718864 1 Ar py 9 -0.652303 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.396329D+00
MO Center= 1.1D-01, -7.7D-15, 5.0D-16, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751563 1 Ar s 4 -0.401080 1 Ar s
6 0.263308 1 Ar s 3 -0.244909 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.315390D-01
MO Center= 1.5D-01, 1.9D-15, 1.6D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.454462 1 Ar px 17 0.300029 1 Ar px
7 -0.260221 1 Ar px 39 0.224081 2 H s
5 -0.162988 1 Ar s 6 -0.153215 1 Ar s
38 0.151802 2 H s
Vector 8 Occ=2.000000D+00 E=-8.051582D-01
MO Center= -8.4D-03, 1.7D-14, 2.0D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.431645 1 Ar pz 21 0.367450 1 Ar py
19 0.268440 1 Ar pz 9 -0.230710 1 Ar pz
18 0.228517 1 Ar py 8 -0.196399 1 Ar py
25 0.176865 1 Ar pz 24 0.150561 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.051582D-01
MO Center= -8.4D-03, 3.5D-14, -2.9D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.431645 1 Ar py 22 -0.367450 1 Ar pz
18 0.268440 1 Ar py 8 -0.230710 1 Ar py
19 -0.228517 1 Ar pz 9 0.196399 1 Ar pz
24 0.176865 1 Ar py 25 -0.150561 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.599180D-01
MO Center= 9.0D-01, -4.2D-15, 6.6D-16, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.816520 2 H s 6 -0.591342 1 Ar s
39 0.530569 2 H s 23 -0.370108 1 Ar px
20 -0.363057 1 Ar px 13 -0.280343 1 Ar s
17 -0.202130 1 Ar px 38 0.201952 2 H s
32 0.180160 1 Ar dxx 7 0.163405 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.844465D-01
MO Center= 4.0D-01, -1.6D-13, 9.0D-14, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.224423 1 Ar s 40 -0.777137 2 H s
41 0.500024 2 H s 23 0.357515 1 Ar px
39 -0.305224 2 H s 5 -0.275921 1 Ar s
14 0.213456 1 Ar px 32 -0.177286 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.256259D-01
MO Center= -4.5D-01, -2.2D-13, -1.2D-13, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.954668 1 Ar px 6 0.906864 1 Ar s
13 -0.813940 1 Ar s 41 0.493029 2 H s
32 -0.246486 1 Ar dxx
Vector 13 Occ=0.000000D+00 E=-1.146260D-01
MO Center= 4.8D-03, 3.3D-13, -2.5D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.219702 1 Ar py 24 -0.331285 1 Ar py
21 -0.194895 1 Ar py 18 -0.151880 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.146260D-01
MO Center= 4.8D-03, 4.4D-15, 5.8D-14, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.219702 1 Ar pz 25 -0.331285 1 Ar pz
22 -0.194895 1 Ar pz 19 -0.151880 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-4.984452D-02
MO Center= 1.6D+00, -2.1D-14, -1.0D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.672266 1 Ar s 41 -2.796443 2 H s
6 -1.824655 1 Ar s 14 1.759180 1 Ar px
40 -0.902649 2 H s 5 0.374043 1 Ar s
35 0.345657 1 Ar dyy 37 0.345657 1 Ar dzz
32 0.205888 1 Ar dxx 39 0.186325 2 H s
Vector 16 Occ=0.000000D+00 E= 2.109904D-02
MO Center= 2.4D-01, 9.5D-17, -2.9D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.904074 1 Ar dxz 33 -0.591348 1 Ar dxy
47 0.372557 2 H pz 28 0.317976 1 Ar dxz
46 -0.243687 2 H py 27 -0.207986 1 Ar dxy
Vector 17 Occ=0.000000D+00 E= 2.109904D-02
MO Center= 2.4D-01, -3.0D-15, -2.0D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.904074 1 Ar dxy 34 0.591348 1 Ar dxz
46 0.372557 2 H py 27 0.317976 1 Ar dxy
47 0.243687 2 H pz 28 0.207986 1 Ar dxz
Vector 18 Occ=0.000000D+00 E= 9.525834D-02
MO Center= 8.0D-01, 6.3D-15, 5.5D-15, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.005973 2 H s 13 -1.975467 1 Ar s
14 -1.602683 1 Ar px 39 -0.975046 2 H s
6 -0.504499 1 Ar s 41 -0.474028 2 H s
35 0.247832 1 Ar dyy 37 0.247832 1 Ar dzz
32 -0.226581 1 Ar dxx 5 0.166776 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.210438D-01
MO Center= -4.0D-02, -6.3D-16, 8.5D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478754 1 Ar dyz 30 0.450583 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.210443D-01
MO Center= -4.0D-02, -1.8D-15, 4.5D-16, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739377 1 Ar dyy 37 -0.739377 1 Ar dzz
29 0.225292 1 Ar dyy 31 -0.225292 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.474158D-01
MO Center= -3.7D-01, -2.2D-13, -2.9D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.492510 1 Ar px 14 -1.449057 1 Ar px
40 -1.277048 2 H s 41 1.103430 2 H s
20 -0.786205 1 Ar px 6 0.549181 1 Ar s
13 -0.515997 1 Ar s 45 0.421277 2 H px
Vector 22 Occ=0.000000D+00 E= 2.846947D-01
MO Center= -3.9D-02, -5.9D-15, 9.3D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.354938 1 Ar pz 16 -1.385062 1 Ar pz
22 -1.128773 1 Ar pz 24 -0.166000 1 Ar py
9 0.163401 1 Ar pz 34 -0.159070 1 Ar dxz
Vector 23 Occ=0.000000D+00 E= 2.846947D-01
MO Center= -3.9D-02, 1.4D-13, 9.3D-15, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.354938 1 Ar py 15 -1.385062 1 Ar py
21 -1.128773 1 Ar py 25 0.166000 1 Ar pz
8 0.163401 1 Ar py 33 -0.159070 1 Ar dxy
Vector 24 Occ=0.000000D+00 E= 3.282911D-01
MO Center= 4.4D-01, 1.3D-13, -5.7D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 13.034669 1 Ar s 5 -6.010788 1 Ar s
32 -3.250951 1 Ar dxx 13 -3.102545 1 Ar s
35 -2.726314 1 Ar dyy 37 -2.726314 1 Ar dzz
41 1.610357 2 H s 40 -0.875058 2 H s
39 0.441917 2 H s 14 -0.370221 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.603766D-01
MO Center= 5.5D-01, -2.8D-14, -7.7D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.183779 1 Ar s 5 -3.948129 1 Ar s
13 -2.549921 1 Ar s 35 -2.156693 1 Ar dyy
37 -2.156693 1 Ar dzz 23 1.802032 1 Ar px
40 1.592394 2 H s 14 -1.574164 1 Ar px
39 -1.501157 2 H s 32 -1.270270 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.201590D-01
MO Center= 8.5D-01, 2.1D-15, -4.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.223767 1 Ar dxy 46 -1.164598 2 H py
24 0.738074 1 Ar py 27 0.329197 1 Ar dxy
34 -0.261604 1 Ar dxz 47 0.248956 2 H pz
15 -0.168235 1 Ar py 25 -0.157778 1 Ar pz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 0.000000 0.000000 0.002523 -0.000000 -0.000000
2 H 2.359993 0.000000 0.000000 -0.002523 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 73.0 date: Wed Mar 16 00:28:29 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701240413949
One electron energy = -735.630895334700
Coulomb energy = 225.463681814664
Exchange-Corr. energy = -24.894700971547
Nuclear repulsion energy = 7.360674077634
Numeric. integr. density = 18.000004794973
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, 5.0D-06, -1.3D-14, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126152D+00
MO Center= -4.1D-02, -4.5D-06, -1.1D-15, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970310 1 Ar px 10 0.189294 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, 2.7D-07, 1.0D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970697 1 Ar py 11 0.189088 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, 2.8D-07, 4.3D-15, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.970705 1 Ar pz 12 0.189089 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.395235D+00
MO Center= 1.1D-01, 6.1D-04, -3.9D-14, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751950 1 Ar s 4 -0.401241 1 Ar s
6 0.263554 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.301998D-01
MO Center= 1.5D-01, 7.8D-04, -1.1D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455130 1 Ar px 17 0.299735 1 Ar px
7 -0.260132 1 Ar px 39 0.224318 2 H s
5 -0.161304 1 Ar s 6 -0.152798 1 Ar s
38 0.151232 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, 1.3D-04, 7.5D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.566831 1 Ar py 18 0.352487 1 Ar py
8 -0.302957 1 Ar py 24 0.232497 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, 1.3D-04, 1.2D-13, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.566835 1 Ar pz 19 0.352490 1 Ar pz
9 -0.302960 1 Ar pz 25 0.232499 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.617675D-01
MO Center= 9.1D-01, 3.9D-03, -6.0D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808040 2 H s 6 -0.582590 1 Ar s
39 0.530512 2 H s 23 -0.367151 1 Ar px
20 -0.362994 1 Ar px 13 -0.274192 1 Ar s
17 -0.202620 1 Ar px 38 0.202724 2 H s
32 0.177933 1 Ar dxx 7 0.163782 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842031D-01
MO Center= 4.0D-01, 1.8D-03, -4.4D-13, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220652 1 Ar s 40 -0.772472 2 H s
41 0.503400 2 H s 23 0.354727 1 Ar px
39 -0.303633 2 H s 5 -0.272593 1 Ar s
14 0.210332 1 Ar px 32 -0.174852 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254907D-01
MO Center= -4.4D-01, -1.6D-03, -7.7D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951809 1 Ar px 6 0.910509 1 Ar s
13 -0.818925 1 Ar s 41 0.500530 2 H s
32 -0.247362 1 Ar dxx 40 -0.150436 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 1.9D-04, -2.8D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.223363 1 Ar py 24 -0.332749 1 Ar py
21 -0.195172 1 Ar py 18 -0.152356 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 1.8D-04, 3.2D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.223373 1 Ar pz 25 -0.332751 1 Ar pz
22 -0.195174 1 Ar pz 19 -0.152357 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-5.002392D-02
MO Center= 1.6D+00, 6.6D-03, -3.7D-14, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657522 1 Ar s 41 -2.783470 2 H s
6 -1.821733 1 Ar s 14 1.762332 1 Ar px
40 -0.904229 2 H s 5 0.374549 1 Ar s
35 0.345670 1 Ar dyy 37 0.345673 1 Ar dzz
32 0.204745 1 Ar dxx 39 0.185495 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, 1.2D-03, 2.4D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.081251 1 Ar dxy 46 0.445481 2 H py
27 0.379426 1 Ar dxy
Vector 17 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, 1.2D-03, -3.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.081278 1 Ar dxz 47 0.445485 2 H pz
28 0.379435 1 Ar dxz
Vector 18 Occ=0.000000D+00 E= 9.535840D-02
MO Center= 8.1D-01, 3.5D-03, 3.0D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987722 2 H s 13 -1.943815 1 Ar s
14 -1.588979 1 Ar px 39 -0.976591 2 H s
6 -0.497725 1 Ar s 41 -0.490705 2 H s
35 0.246460 1 Ar dyy 37 0.246468 1 Ar dzz
32 -0.228111 1 Ar dxx 5 0.163752 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215087D-01
MO Center= -4.0D-02, 1.5D-07, -7.6D-14, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478777 1 Ar dyz 30 0.450526 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215090D-01
MO Center= -4.0D-02, 1.5D-07, -7.7D-14, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739382 1 Ar dyy 37 -0.739395 1 Ar dzz
29 0.225261 1 Ar dyy 31 -0.225265 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470490D-01
MO Center= -3.5D-01, -1.3D-03, -5.3D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482162 1 Ar px 14 -1.451169 1 Ar px
40 -1.276736 2 H s 41 1.113123 2 H s
20 -0.785430 1 Ar px 6 0.602313 1 Ar s
13 -0.536495 1 Ar s 45 0.419965 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, 3.9D-06, 4.6D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359749 1 Ar py 15 -1.388024 1 Ar py
21 -1.131418 1 Ar py 8 0.163773 1 Ar py
33 -0.162082 1 Ar dxy
Vector 23 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, 5.6D-06, -5.5D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.359769 1 Ar pz 16 -1.388036 1 Ar pz
22 -1.131427 1 Ar pz 9 0.163774 1 Ar pz
34 -0.162086 1 Ar dxz
Vector 24 Occ=0.000000D+00 E= 3.277613D-01
MO Center= 4.2D-01, 1.9D-03, 1.6D-13, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.992900 1 Ar s 5 -5.991616 1 Ar s
32 -3.244545 1 Ar dxx 13 -3.085164 1 Ar s
35 -2.718306 1 Ar dyy 37 -2.718297 1 Ar dzz
41 1.593797 2 H s 40 -0.865492 2 H s
39 0.444223 2 H s 14 -0.355562 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588179D-01
MO Center= 5.5D-01, 2.4D-03, 5.8D-14, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215243 1 Ar s 5 -3.961823 1 Ar s
13 -2.550770 1 Ar s 35 -2.161102 1 Ar dyy
37 -2.161116 1 Ar dzz 23 1.808697 1 Ar px
14 -1.578421 1 Ar px 40 1.581702 2 H s
39 -1.493294 2 H s 32 -1.282616 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184181D-01
MO Center= 8.6D-01, 3.7D-03, -5.3D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.245440 1 Ar dxy 46 -1.186378 2 H py
24 0.755414 1 Ar py 27 0.336424 1 Ar dxy
15 -0.172549 1 Ar py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 0.000000 0.000000 -0.000005 -0.000000 -0.000000
2 H 2.369993 0.010000 0.000000 0.000005 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 77.4 date: Wed Mar 16 00:28:34 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701240413947
One electron energy = -735.630895334699
Coulomb energy = 225.463681814664
Exchange-Corr. energy = -24.894700971547
Nuclear repulsion energy = 7.360674077634
Numeric. integr. density = 18.000004794973
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, -5.0D-06, 2.1D-14, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126152D+00
MO Center= -4.1D-02, 4.5D-06, 7.7D-15, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970310 1 Ar px 10 0.189294 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, -2.7D-07, -1.5D-14, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970697 1 Ar py 11 0.189088 1 Ar py
Vector 5 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, -2.8D-07, -3.7D-15, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.970705 1 Ar pz 12 0.189089 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.395235D+00
MO Center= 1.1D-01, -6.1D-04, 7.8D-14, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751950 1 Ar s 4 -0.401241 1 Ar s
6 0.263554 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.301998D-01
MO Center= 1.5D-01, -7.8D-04, -5.7D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455130 1 Ar px 17 0.299735 1 Ar px
7 -0.260132 1 Ar px 39 0.224318 2 H s
5 -0.161304 1 Ar s 6 -0.152798 1 Ar s
38 0.151232 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, -1.3D-04, 7.2D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.566831 1 Ar py 18 0.352487 1 Ar py
8 -0.302957 1 Ar py 24 0.232497 1 Ar py
Vector 9 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, -1.3D-04, 1.1D-13, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.566835 1 Ar pz 19 0.352490 1 Ar pz
9 -0.302960 1 Ar pz 25 0.232499 1 Ar pz
Vector 10 Occ=0.000000D+00 E=-3.617675D-01
MO Center= 9.1D-01, -3.9D-03, 6.1D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808040 2 H s 6 -0.582590 1 Ar s
39 0.530512 2 H s 23 -0.367151 1 Ar px
20 -0.362994 1 Ar px 13 -0.274192 1 Ar s
17 -0.202620 1 Ar px 38 0.202724 2 H s
32 0.177933 1 Ar dxx 7 0.163782 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842031D-01
MO Center= 4.0D-01, -1.8D-03, 1.3D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220652 1 Ar s 40 -0.772472 2 H s
41 0.503400 2 H s 23 0.354727 1 Ar px
39 -0.303633 2 H s 5 -0.272593 1 Ar s
14 0.210332 1 Ar px 32 -0.174852 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254907D-01
MO Center= -4.4D-01, 1.6D-03, 5.6D-15, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951809 1 Ar px 6 0.910509 1 Ar s
13 -0.818925 1 Ar s 41 0.500530 2 H s
32 -0.247362 1 Ar dxx 40 -0.150436 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, -1.9D-04, 5.9D-13, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.223363 1 Ar py 24 -0.332749 1 Ar py
21 -0.195172 1 Ar py 18 -0.152356 1 Ar py
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, -1.8D-04, -2.0D-12, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.223373 1 Ar pz 25 -0.332751 1 Ar pz
22 -0.195174 1 Ar pz 19 -0.152357 1 Ar pz
Vector 15 Occ=0.000000D+00 E=-5.002392D-02
MO Center= 1.6D+00, -6.6D-03, 1.9D-13, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657522 1 Ar s 41 -2.783470 2 H s
6 -1.821733 1 Ar s 14 1.762332 1 Ar px
40 -0.904229 2 H s 5 0.374549 1 Ar s
35 0.345670 1 Ar dyy 37 0.345673 1 Ar dzz
32 0.204745 1 Ar dxx 39 0.185495 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, -1.2D-03, -5.0D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.081251 1 Ar dxy 46 0.445481 2 H py
27 0.379426 1 Ar dxy
Vector 17 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, -1.2D-03, 7.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.081278 1 Ar dxz 47 0.445485 2 H pz
28 0.379435 1 Ar dxz
Vector 18 Occ=0.000000D+00 E= 9.535840D-02
MO Center= 8.1D-01, -3.5D-03, -7.1D-14, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987722 2 H s 13 -1.943815 1 Ar s
14 -1.588979 1 Ar px 39 -0.976591 2 H s
6 -0.497725 1 Ar s 41 -0.490705 2 H s
35 0.246460 1 Ar dyy 37 0.246468 1 Ar dzz
32 -0.228111 1 Ar dxx 5 0.163752 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215087D-01
MO Center= -4.0D-02, -1.5D-07, -7.9D-14, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478777 1 Ar dyz 30 0.450526 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215090D-01
MO Center= -4.0D-02, -1.5D-07, -8.2D-14, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739382 1 Ar dyy 37 -0.739395 1 Ar dzz
29 0.225261 1 Ar dyy 31 -0.225265 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470490D-01
MO Center= -3.5D-01, 1.3D-03, 1.4D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482162 1 Ar px 14 -1.451169 1 Ar px
40 -1.276736 2 H s 41 1.113123 2 H s
20 -0.785430 1 Ar px 6 0.602313 1 Ar s
13 -0.536495 1 Ar s 45 0.419965 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, -3.9D-06, -5.4D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359749 1 Ar py 15 -1.388024 1 Ar py
21 -1.131418 1 Ar py 8 0.163773 1 Ar py
33 -0.162082 1 Ar dxy
Vector 23 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, -5.6D-06, 1.1D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.359769 1 Ar pz 16 -1.388036 1 Ar pz
22 -1.131427 1 Ar pz 9 0.163774 1 Ar pz
34 -0.162086 1 Ar dxz
Vector 24 Occ=0.000000D+00 E= 3.277613D-01
MO Center= 4.2D-01, -1.9D-03, -6.7D-13, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.992900 1 Ar s 5 -5.991616 1 Ar s
32 -3.244545 1 Ar dxx 13 -3.085164 1 Ar s
35 -2.718306 1 Ar dyy 37 -2.718297 1 Ar dzz
41 1.593797 2 H s 40 -0.865492 2 H s
39 0.444223 2 H s 14 -0.355562 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588179D-01
MO Center= 5.5D-01, -2.4D-03, -1.5D-13, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215243 1 Ar s 5 -3.961823 1 Ar s
13 -2.550770 1 Ar s 35 -2.161102 1 Ar dyy
37 -2.161116 1 Ar dzz 23 1.808697 1 Ar px
14 -1.578421 1 Ar px 40 1.581702 2 H s
39 -1.493294 2 H s 32 -1.282616 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184181D-01
MO Center= 8.6D-01, -3.7D-03, 6.0D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.245440 1 Ar dxy 46 -1.186378 2 H py
24 0.755414 1 Ar py 27 0.336424 1 Ar dxy
15 -0.172549 1 Ar py
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 0.000000 0.000000 -0.000005 0.000000 -0.000000
2 H 2.369993 -0.010000 0.000000 0.000005 -0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 81.8 date: Wed Mar 16 00:28:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701240413949
One electron energy = -735.630895334700
Coulomb energy = 225.463681814664
Exchange-Corr. energy = -24.894700971547
Nuclear repulsion energy = 7.360674077634
Numeric. integr. density = 18.000004794973
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, 1.1D-14, 5.0D-06, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126152D+00
MO Center= -4.1D-02, 4.3D-14, -4.5D-06, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970310 1 Ar px 10 0.189294 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, 1.2D-14, 2.7D-07, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.970697 1 Ar pz 12 0.189088 1 Ar pz
Vector 5 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, 3.6D-16, 2.8D-07, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970705 1 Ar py 11 0.189089 1 Ar py
Vector 6 Occ=2.000000D+00 E=-1.395235D+00
MO Center= 1.1D-01, -2.9D-13, 6.1D-04, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751950 1 Ar s 4 -0.401241 1 Ar s
6 0.263554 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.301998D-01
MO Center= 1.5D-01, -8.0D-14, 7.8D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455130 1 Ar px 17 0.299735 1 Ar px
7 -0.260132 1 Ar px 39 0.224318 2 H s
5 -0.161304 1 Ar s 6 -0.152798 1 Ar s
38 0.151232 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, 2.2D-13, 1.3D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.566831 1 Ar pz 19 0.352487 1 Ar pz
9 -0.302957 1 Ar pz 25 0.232497 1 Ar pz
Vector 9 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, 4.8D-13, 1.3D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.566835 1 Ar py 18 0.352490 1 Ar py
8 -0.302960 1 Ar py 24 0.232499 1 Ar py
Vector 10 Occ=0.000000D+00 E=-3.617675D-01
MO Center= 9.1D-01, -1.9D-13, 3.9D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808040 2 H s 6 -0.582590 1 Ar s
39 0.530512 2 H s 23 -0.367151 1 Ar px
20 -0.362994 1 Ar px 13 -0.274192 1 Ar s
17 -0.202620 1 Ar px 38 0.202724 2 H s
32 0.177933 1 Ar dxx 7 0.163782 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842031D-01
MO Center= 4.0D-01, -1.5D-12, 1.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220652 1 Ar s 40 -0.772472 2 H s
41 0.503400 2 H s 23 0.354727 1 Ar px
39 -0.303633 2 H s 5 -0.272593 1 Ar s
14 0.210332 1 Ar px 32 -0.174852 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254907D-01
MO Center= -4.4D-01, -1.4D-12, -1.6D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951809 1 Ar px 6 0.910509 1 Ar s
13 -0.818925 1 Ar s 41 0.500530 2 H s
32 -0.247362 1 Ar dxx 40 -0.150436 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 7.7D-12, 1.9D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.223363 1 Ar pz 25 -0.332749 1 Ar pz
22 -0.195172 1 Ar pz 19 -0.152356 1 Ar pz
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, -4.7D-12, 1.8D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.223373 1 Ar py 24 -0.332751 1 Ar py
21 -0.195174 1 Ar py 18 -0.152357 1 Ar py
Vector 15 Occ=0.000000D+00 E=-5.002392D-02
MO Center= 1.6D+00, -2.5D-13, 6.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657522 1 Ar s 41 -2.783470 2 H s
6 -1.821733 1 Ar s 14 1.762332 1 Ar px
40 -0.904229 2 H s 5 0.374549 1 Ar s
35 0.345673 1 Ar dyy 37 0.345670 1 Ar dzz
32 0.204745 1 Ar dxx 39 0.185495 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, 5.2D-14, 1.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.081251 1 Ar dxz 47 0.445481 2 H pz
28 0.379426 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, -1.4D-13, 1.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.081278 1 Ar dxy 46 0.445485 2 H py
27 0.379435 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 9.535840D-02
MO Center= 8.1D-01, 7.4D-14, 3.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987722 2 H s 13 -1.943815 1 Ar s
14 -1.588979 1 Ar px 39 -0.976591 2 H s
6 -0.497725 1 Ar s 41 -0.490705 2 H s
35 0.246468 1 Ar dyy 37 0.246460 1 Ar dzz
32 -0.228111 1 Ar dxx 5 0.163752 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215087D-01
MO Center= -4.0D-02, -7.2D-14, 1.5D-07, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478777 1 Ar dyz 30 0.450526 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215090D-01
MO Center= -4.0D-02, -7.4D-14, 1.5D-07, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739395 1 Ar dyy 37 -0.739382 1 Ar dzz
29 0.225265 1 Ar dyy 31 -0.225261 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470490D-01
MO Center= -3.5D-01, -5.5D-13, -1.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482162 1 Ar px 14 -1.451169 1 Ar px
40 -1.276736 2 H s 41 1.113123 2 H s
20 -0.785430 1 Ar px 6 0.602313 1 Ar s
13 -0.536495 1 Ar s 45 0.419965 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, 2.3D-13, 3.9D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.359749 1 Ar pz 16 -1.388024 1 Ar pz
22 -1.131418 1 Ar pz 9 0.163773 1 Ar pz
34 -0.162082 1 Ar dxz
Vector 23 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, -1.8D-12, 5.6D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359769 1 Ar py 15 -1.388036 1 Ar py
21 -1.131427 1 Ar py 8 0.163774 1 Ar py
33 -0.162086 1 Ar dxy
Vector 24 Occ=0.000000D+00 E= 3.277613D-01
MO Center= 4.2D-01, 1.8D-12, 1.9D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.992900 1 Ar s 5 -5.991616 1 Ar s
32 -3.244545 1 Ar dxx 13 -3.085164 1 Ar s
35 -2.718297 1 Ar dyy 37 -2.718306 1 Ar dzz
41 1.593797 2 H s 40 -0.865492 2 H s
39 0.444223 2 H s 14 -0.355562 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588179D-01
MO Center= 5.5D-01, 2.0D-13, 2.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215243 1 Ar s 5 -3.961823 1 Ar s
13 -2.550770 1 Ar s 35 -2.161116 1 Ar dyy
37 -2.161102 1 Ar dzz 23 1.808697 1 Ar px
14 -1.578421 1 Ar px 40 1.581702 2 H s
39 -1.493294 2 H s 32 -1.282616 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184181D-01
MO Center= 8.6D-01, -2.1D-16, 3.7D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.245440 1 Ar dxz 47 -1.186378 2 H pz
25 0.755414 1 Ar pz 28 0.336424 1 Ar dxz
16 -0.172549 1 Ar pz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 0.000000 0.000000 -0.000005 -0.000000 -0.000000
2 H 2.369993 0.000000 0.010000 0.000005 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 86.2 date: Wed Mar 16 00:28:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Caching 1-el integrals
Total DFT energy = -527.701240413949
One electron energy = -735.630895334700
Coulomb energy = 225.463681814664
Exchange-Corr. energy = -24.894700971547
Nuclear repulsion energy = 7.360674077634
Numeric. integr. density = 18.000004794973
Total iterative time = 1.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.156672D+01
MO Center= -3.9D-02, 8.9D-15, -5.0D-06, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598311 1 Ar s 3 0.519822 1 Ar s
2 -0.331560 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.126152D+00
MO Center= -4.1D-02, 4.9D-15, 4.5D-06, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970310 1 Ar px 10 0.189294 1 Ar px
Vector 4 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, -1.0D-14, -2.7D-07, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.970697 1 Ar pz 12 0.189088 1 Ar pz
Vector 5 Occ=2.000000D+00 E=-9.115806D+00
MO Center= -4.0D-02, 1.6D-14, -2.8D-07, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970705 1 Ar py 11 0.189089 1 Ar py
Vector 6 Occ=2.000000D+00 E=-1.395235D+00
MO Center= 1.1D-01, 1.2D-14, -6.1D-04, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.751950 1 Ar s 4 -0.401241 1 Ar s
6 0.263554 1 Ar s 3 -0.245048 1 Ar s
Vector 7 Occ=2.000000D+00 E=-9.301998D-01
MO Center= 1.5D-01, -1.9D-14, -7.8D-04, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.455130 1 Ar px 17 0.299735 1 Ar px
7 -0.260132 1 Ar px 39 0.224318 2 H s
5 -0.161304 1 Ar s 6 -0.152798 1 Ar s
38 0.151232 2 H s
Vector 8 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, -1.8D-13, -1.3D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.566831 1 Ar pz 19 0.352487 1 Ar pz
9 -0.302957 1 Ar pz 25 0.232497 1 Ar pz
Vector 9 Occ=2.000000D+00 E=-8.046301D-01
MO Center= -8.5D-03, 8.3D-14, -1.3D-04, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.566835 1 Ar py 18 0.352490 1 Ar py
8 -0.302960 1 Ar py 24 0.232499 1 Ar py
Vector 10 Occ=0.000000D+00 E=-3.617675D-01
MO Center= 9.1D-01, -3.5D-14, -3.9D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.808040 2 H s 6 -0.582590 1 Ar s
39 0.530512 2 H s 23 -0.367151 1 Ar px
20 -0.362994 1 Ar px 13 -0.274192 1 Ar s
17 -0.202620 1 Ar px 38 0.202724 2 H s
32 0.177933 1 Ar dxx 7 0.163782 1 Ar px
Vector 11 Occ=0.000000D+00 E=-1.842031D-01
MO Center= 4.0D-01, 5.5D-13, -1.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.220652 1 Ar s 40 -0.772472 2 H s
41 0.503400 2 H s 23 0.354727 1 Ar px
39 -0.303633 2 H s 5 -0.272593 1 Ar s
14 0.210332 1 Ar px 32 -0.174852 1 Ar dxx
Vector 12 Occ=0.000000D+00 E=-1.254907D-01
MO Center= -4.4D-01, -2.7D-13, 1.6D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.951809 1 Ar px 6 0.910509 1 Ar s
13 -0.818925 1 Ar s 41 0.500530 2 H s
32 -0.247362 1 Ar dxx 40 -0.150436 2 H s
Vector 13 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, -1.3D-12, -1.9D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.223363 1 Ar pz 25 -0.332749 1 Ar pz
22 -0.195172 1 Ar pz 19 -0.152356 1 Ar pz
Vector 14 Occ=0.000000D+00 E=-1.145808D-01
MO Center= 5.3D-03, 1.1D-12, -1.8D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.223373 1 Ar py 24 -0.332751 1 Ar py
21 -0.195174 1 Ar py 18 -0.152357 1 Ar py
Vector 15 Occ=0.000000D+00 E=-5.002392D-02
MO Center= 1.6D+00, -5.6D-15, -6.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.657522 1 Ar s 41 -2.783470 2 H s
6 -1.821733 1 Ar s 14 1.762332 1 Ar px
40 -0.904229 2 H s 5 0.374549 1 Ar s
35 0.345673 1 Ar dyy 37 0.345670 1 Ar dzz
32 0.204745 1 Ar dxx 39 0.185495 2 H s
Vector 16 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, -3.3D-14, -1.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.081251 1 Ar dxz 47 0.445481 2 H pz
28 0.379426 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.155346D-02
MO Center= 2.5D-01, 3.1D-14, -1.2D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.081278 1 Ar dxy 46 0.445485 2 H py
27 0.379435 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 9.535840D-02
MO Center= 8.1D-01, -2.6D-14, -3.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.987722 2 H s 13 -1.943815 1 Ar s
14 -1.588979 1 Ar px 39 -0.976591 2 H s
6 -0.497725 1 Ar s 41 -0.490705 2 H s
35 0.246468 1 Ar dyy 37 0.246460 1 Ar dzz
32 -0.228111 1 Ar dxx 5 0.163752 1 Ar s
Vector 19 Occ=0.000000D+00 E= 1.215087D-01
MO Center= -4.0D-02, 9.0D-14, -1.5D-07, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.478777 1 Ar dyz 30 0.450526 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 1.215090D-01
MO Center= -4.0D-02, 9.0D-14, -1.5D-07, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.739395 1 Ar dyy 37 -0.739382 1 Ar dzz
29 0.225265 1 Ar dyy 31 -0.225261 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 2.470490D-01
MO Center= -3.5D-01, -9.4D-14, 1.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.482162 1 Ar px 14 -1.451169 1 Ar px
40 -1.276736 2 H s 41 1.113123 2 H s
20 -0.785430 1 Ar px 6 0.602313 1 Ar s
13 -0.536495 1 Ar s 45 0.419965 2 H px
Vector 22 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, -6.3D-13, -3.9D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.359749 1 Ar pz 16 -1.388024 1 Ar pz
22 -1.131418 1 Ar pz 9 0.163773 1 Ar pz
34 -0.162082 1 Ar dxz
Vector 23 Occ=0.000000D+00 E= 2.848591D-01
MO Center= -3.9D-02, 4.5D-13, -5.6D-06, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.359769 1 Ar py 15 -1.388036 1 Ar py
21 -1.131427 1 Ar py 8 0.163774 1 Ar py
33 -0.162086 1 Ar dxy
Vector 24 Occ=0.000000D+00 E= 3.277613D-01
MO Center= 4.2D-01, 1.9D-13, -1.9D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.992900 1 Ar s 5 -5.991616 1 Ar s
32 -3.244545 1 Ar dxx 13 -3.085164 1 Ar s
35 -2.718297 1 Ar dyy 37 -2.718306 1 Ar dzz
41 1.593797 2 H s 40 -0.865492 2 H s
39 0.444223 2 H s 14 -0.355562 1 Ar px
Vector 25 Occ=0.000000D+00 E= 4.588179D-01
MO Center= 5.5D-01, -8.1D-14, -2.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.215243 1 Ar s 5 -3.961823 1 Ar s
13 -2.550770 1 Ar s 35 -2.161116 1 Ar dyy
37 -2.161102 1 Ar dzz 23 1.808697 1 Ar px
14 -1.578421 1 Ar px 40 1.581702 2 H s
39 -1.493294 2 H s 32 -1.282616 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 5.184181D-01
MO Center= 8.6D-01, 7.7D-15, -3.7D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.245440 1 Ar dxz 47 -1.186378 2 H pz
25 0.755414 1 Ar pz 28 0.336424 1 Ar dxz
16 -0.172549 1 Ar pz
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Ar -0.075415 0.000000 0.000000 -0.000005 -0.000000 0.000000
2 H 2.369993 0.000000 -0.010000 0.000005 0.000000 -0.000000
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6
1 0.2483 0.0000 0.0000 -0.2483 -0.0000 -0.0000
2 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
3 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
4 -0.2483 -0.0000 -0.0000 0.2483 0.0000 0.0000
5 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
6 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-151862-perm/dft-b3lyp-151862.hess
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-151862-perm/dft-b3lyp-151862.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
--------------------------------------------------------------------------
Ar 1 -7.5414929D-02 0.0000000D+00 0.0000000D+00 3.9962400D+01
H 2 2.3699928D+00 0.0000000D+00 0.0000000D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 6.21234D+00
2 1.69352D-05 9.17446D-04
3 1.69352D-05 7.04679D-09 9.17446D-04
4 -3.91191D+01 -2.01920D-04 -2.01920D-04 2.46333D+02
5 -1.13621D-05 -5.77715D-03 -4.20909D-08 6.71516D-04 3.63787D-02
6 -1.13622D-05 -4.50195D-08 -5.77715D-03 6.71516D-04 2.74267D-07 3.63787D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.11 -0.00 0.00 31.39 31.39 2583.29
1 0.15623 0.00000 0.00001 0.00000 0.00056 -0.02481
2 0.00007 0.11053 -0.11041 -0.01754 -0.01754 -0.00000
3 0.00007 -0.11041 -0.11053 0.01754 -0.01754 -0.00000
4 0.15623 0.00000 0.00001 0.00000 0.00056 0.98378
5 -0.00251 0.11053 -0.11041 0.69564 0.69563 0.00000
6 -0.00251 -0.11041 -0.11053 -0.69564 0.69564 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
Projected Nuclear Hessian trans-rot subspace norm:1.0930D-43
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 6.21234D+00
2 -1.32473D-21 0.00000D+00
3 -1.32473D-21 0.00000D+00 0.00000D+00
4 -3.91191D+01 0.00000D+00 -3.33674D-20 2.46333D+02
5 -5.00511D-20 0.00000D+00 0.00000D+00 2.10114D-19 0.00000D+00
6 -5.00511D-20 0.00000D+00 0.00000D+00 1.57586D-19 0.00000D+00 0.00000D+00
center of mass
--------------
x = -0.01526044 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.878559420317 0.000000000000
0.000000000000 0.000000000000 5.878559420317
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 10.240634 cm-1 ( 14.733659 K)
C= 10.240634 cm-1 ( 14.733659 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 3.691 kcal/mol ( 0.005882 au)
Thermal correction to Energy = 5.172 kcal/mol ( 0.008242 au)
Thermal correction to Enthalpy = 5.764 kcal/mol ( 0.009186 au)
Total Entropy = 45.002 cal/mol-K
- Translational = 37.042 cal/mol-K (mol. weight = 40.9702)
- Rotational = 7.960 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 4.967 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.001 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency 0.00 0.00 0.00 0.00 0.00 2583.29
1 0.00000 0.00000 0.00000 0.00000 0.15623 -0.02481
2 0.15819 0.00000 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.15819 0.00000 0.00000 0.00000 0.00000
4 0.00000 0.00000 0.00000 0.00000 0.15623 0.98378
5 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000
vib:animation F
Task times cpu: 47.3s wall: 55.5s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Ar 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 18.000 2.223
2 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.07541493 0.00000000 0.00000000 2.223
2 2.36999283 0.00000000 0.00000000 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 124, 0 ) 0
2 ( 36, 0 ) 0
number of -cosmo- surface points = 160
molecular surface = 61.776 angstrom**2
molecular volume = 44.657 angstrom**3
G(cav/disp) = 1.169 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 47
number of shells: 21
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Ar 1.00 88 10.0 590
H 0.35 45 9.0 434
Grid pruning is: on
Number of quadrature shells: 133
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
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 18.000 2.223
2 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.07541493 0.00000000 0.00000000 2.223
2 2.36999283 0.00000000 0.00000000 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 124, 0 ) 0
2 ( 36, 0 ) 0
number of -cosmo- surface points = 160
molecular surface = 61.776 angstrom**2
molecular volume = 44.657 angstrom**3
G(cav/disp) = 1.169 kcal/mol
...... end of -cosmo- initialization ......
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=Ar1H1 charge=1 mult=1
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
COSMO gas phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.7012404136 6.21D-05 2.00D-05 75.9
COSMO solvation phase
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -527.8284231218 9.45D-02 7.02D-02 76.2
2 -527.8296708075 1.47D-02 1.05D-02 77.4
3 -527.8297013738 1.92D-03 1.40D-03 79.2
4 -527.8297022972 2.63D-04 1.88D-04 80.8
Total DFT energy = -527.829702297209
One electron energy = -731.503542838756
Coulomb energy = 225.559063903258
Exchange-Corr. energy = -24.896227798729
Nuclear repulsion energy = 7.360735621278
COSMO energy = -4.349731184259
Numeric. integr. density = 18.000004758077
Total iterative time = 5.4s
COSMO solvation results
-----------------------
gas phase energy = -527.701240413595
sol phase energy = -527.829702297209
(electrostatic) solvation energy = 0.128461883614 ( 80.61 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.153083D+02
MO Center= -4.0D-02, -9.4D-19, -2.5D-19, r^2= 2.8D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654552 1 Ar s 1 0.410410 1 Ar s
Vector 2 Occ=2.000000D+00 E=-1.132628D+01
MO Center= -3.9D-02, -3.5D-17, 1.3D-16, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.598332 1 Ar s 3 0.519783 1 Ar s
2 -0.331551 1 Ar s
Vector 3 Occ=2.000000D+00 E=-8.885039D+00
MO Center= -4.1D-02, 1.3D-16, 5.0D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.970319 1 Ar px 10 0.189283 1 Ar px
Vector 4 Occ=2.000000D+00 E=-8.875636D+00
MO Center= -4.0D-02, -4.1D-16, -2.9D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.792497 1 Ar py 9 0.560510 1 Ar pz
11 0.154392 1 Ar py
Vector 5 Occ=2.000000D+00 E=-8.875636D+00
MO Center= -4.0D-02, 2.3D-16, -3.1D-16, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.792497 1 Ar pz 8 -0.560510 1 Ar py
12 0.154392 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.155918D+00
MO Center= 9.7D-02, -4.7D-15, -8.4D-17, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.752540 1 Ar s 4 -0.402138 1 Ar s
6 0.266908 1 Ar s 3 -0.245651 1 Ar s
Vector 7 Occ=2.000000D+00 E=-6.871083D-01
MO Center= 1.3D-01, 2.6D-15, 1.5D-15, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.464948 1 Ar px 17 0.303653 1 Ar px
7 -0.264068 1 Ar px 39 0.205765 2 H s
Vector 8 Occ=2.000000D+00 E=-5.684131D-01
MO Center= -1.4D-02, 2.3D-14, 2.1D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.424182 1 Ar py 22 0.374864 1 Ar pz
18 0.262872 1 Ar py 19 0.232308 1 Ar pz
8 -0.226458 1 Ar py 9 -0.200129 1 Ar pz
24 0.176658 1 Ar py 25 0.156118 1 Ar pz
Vector 9 Occ=2.000000D+00 E=-5.684131D-01
MO Center= -1.4D-02, 2.6D-14, -2.9D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.424182 1 Ar pz 21 -0.374864 1 Ar py
19 0.262872 1 Ar pz 18 -0.232308 1 Ar py
9 -0.226458 1 Ar pz 8 0.200129 1 Ar py
25 0.176658 1 Ar pz 24 -0.156118 1 Ar py
Vector 10 Occ=0.000000D+00 E=-1.025337D-01
MO Center= 8.7D-01, -5.7D-16, 1.2D-15, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.769403 2 H s 39 0.526600 2 H s
6 -0.466846 1 Ar s 13 -0.361834 1 Ar s
20 -0.351867 1 Ar px 23 -0.339500 1 Ar px
41 0.316790 2 H s 14 -0.246147 1 Ar px
38 0.203915 2 H s 5 -0.185938 1 Ar s
Vector 11 Occ=0.000000D+00 E= 1.725885D-02
MO Center= 6.1D-01, -4.8D-14, -7.1D-14, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.166134 2 H s 40 -0.983574 2 H s
13 0.542617 1 Ar s 23 0.477298 1 Ar px
5 -0.340508 1 Ar s 6 0.333818 1 Ar s
39 -0.286477 2 H s 32 -0.203990 1 Ar dxx
Vector 12 Occ=0.000000D+00 E= 6.780231D-02
MO Center= -2.1D-01, 2.3D-13, -2.2D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.784118 1 Ar s 13 -1.207765 1 Ar s
14 0.917337 1 Ar px 41 0.911905 2 H s
5 -0.436145 1 Ar s 40 -0.426609 2 H s
32 -0.406022 1 Ar dxx 35 -0.305537 1 Ar dyy
37 -0.305537 1 Ar dzz 23 -0.209737 1 Ar px
Vector 13 Occ=0.000000D+00 E= 8.012029D-02
MO Center= -2.2D-02, -2.0D-13, 1.2D-13, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.131415 1 Ar py 16 -0.680767 1 Ar pz
24 -0.417452 1 Ar py 25 0.251179 1 Ar pz
Vector 14 Occ=0.000000D+00 E= 8.012029D-02
MO Center= -2.2D-02, -2.8D-14, -4.7D-14, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.131415 1 Ar pz 15 0.680767 1 Ar py
25 -0.417452 1 Ar pz 24 -0.251179 1 Ar py
Vector 15 Occ=0.000000D+00 E= 1.243666D-01
MO Center= 1.1D+00, -1.2D-14, 2.7D-14, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.919504 1 Ar s 41 -2.668157 2 H s
6 -2.602485 1 Ar s 14 2.015508 1 Ar px
40 -0.930117 2 H s 5 0.655374 1 Ar s
35 0.525544 1 Ar dyy 37 0.525544 1 Ar dzz
32 0.334113 1 Ar dxx 23 -0.269206 1 Ar px
Vector 16 Occ=0.000000D+00 E= 2.649648D-01
MO Center= 2.3D-01, -1.0D-15, 4.6D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.880867 1 Ar dxy 34 -0.692259 1 Ar dxz
46 0.326515 2 H py 27 0.303613 1 Ar dxy
47 -0.256603 2 H pz 28 -0.238605 1 Ar dxz
Vector 17 Occ=0.000000D+00 E= 2.649648D-01
MO Center= 2.3D-01, -2.9D-15, -3.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.880867 1 Ar dxz 33 0.692259 1 Ar dxy
47 0.326515 2 H pz 28 0.303613 1 Ar dxz
46 0.256603 2 H py 27 0.238605 1 Ar dxy
Vector 18 Occ=0.000000D+00 E= 3.185342D-01
MO Center= 8.7D-01, 6.6D-15, -2.5D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.985323 2 H s 13 -2.171280 1 Ar s
14 -1.609751 1 Ar px 39 -1.029439 2 H s
32 -0.353420 1 Ar dxx 41 -0.250025 2 H s
Vector 19 Occ=0.000000D+00 E= 3.559965D-01
MO Center= -4.0D-02, -1.7D-15, 9.1D-16, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.480414 1 Ar dyz 30 0.448100 1 Ar dyz
Vector 20 Occ=0.000000D+00 E= 3.561402D-01
MO Center= -4.0D-02, -4.8D-15, -3.1D-15, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.740175 1 Ar dyy 37 -0.740175 1 Ar dzz
29 0.224099 1 Ar dyy 31 -0.224099 1 Ar dzz
Vector 21 Occ=0.000000D+00 E= 4.587519D-01
MO Center= -4.8D-01, 4.9D-14, 8.2D-15, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.550952 1 Ar px 14 -1.272805 1 Ar px
40 -1.246891 2 H s 20 -0.849210 1 Ar px
41 0.790778 2 H s 6 -0.655075 1 Ar s
5 0.474003 1 Ar s 45 0.401865 2 H px
35 0.365899 1 Ar dyy 37 0.365899 1 Ar dzz
Vector 22 Occ=0.000000D+00 E= 4.939856D-01
MO Center= -4.2D-02, 2.0D-14, -5.4D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.274361 1 Ar py 15 -1.262267 1 Ar py
21 -1.117950 1 Ar py 25 -0.644122 1 Ar pz
16 0.357487 1 Ar pz 22 0.316615 1 Ar pz
8 0.161685 1 Ar py
Vector 23 Occ=0.000000D+00 E= 4.939856D-01
MO Center= -4.2D-02, -2.2D-15, -1.0D-14, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.274361 1 Ar pz 16 -1.262267 1 Ar pz
22 -1.117950 1 Ar pz 24 0.644122 1 Ar py
15 -0.357487 1 Ar py 21 -0.316615 1 Ar py
9 0.161685 1 Ar pz
Vector 24 Occ=0.000000D+00 E= 5.424809D-01
MO Center= 5.9D-01, -5.5D-14, 7.1D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 13.521902 1 Ar s 5 -6.205634 1 Ar s
32 -3.325422 1 Ar dxx 13 -3.032291 1 Ar s
35 -2.852481 1 Ar dyy 37 -2.852481 1 Ar dzz
41 1.602714 2 H s 40 -1.010127 2 H s
14 -0.536328 1 Ar px 39 0.359927 2 H s
Vector 25 Occ=0.000000D+00 E= 7.021488D-01
MO Center= 5.3D-01, 3.6D-15, 6.8D-16, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.798060 1 Ar s 5 -3.744400 1 Ar s
13 -2.210495 1 Ar s 35 -2.095350 1 Ar dyy
37 -2.095350 1 Ar dzz 23 1.758459 1 Ar px
39 -1.594534 2 H s 40 1.438349 2 H s
14 -1.393951 1 Ar px 32 -1.089877 1 Ar dxx
Vector 26 Occ=0.000000D+00 E= 7.816239D-01
MO Center= 9.0D-01, -3.9D-16, -2.1D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.215842 1 Ar dxz 47 -1.198278 2 H pz
25 0.690499 1 Ar pz 28 0.331815 1 Ar dxz
Vector 27 Occ=0.000000D+00 E= 7.816239D-01
MO Center= 9.0D-01, 6.3D-16, -3.0D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.215842 1 Ar dxy 46 -1.198278 2 H py
24 0.690499 1 Ar py 27 0.331815 1 Ar dxy
Vector 28 Occ=0.000000D+00 E= 1.260712D+00
MO Center= 1.1D+00, 2.0D-17, 1.0D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.987449 1 Ar s 45 2.679903 2 H px
5 -2.495835 1 Ar s 39 -2.288508 2 H s
23 1.807506 1 Ar px 40 -1.710551 2 H s
35 -1.513087 1 Ar dyy 37 -1.513087 1 Ar dzz
20 1.321575 1 Ar px 41 0.603267 2 H s
Vector 29 Occ=0.000000D+00 E= 1.819837D+00
MO Center= -2.2D-02, 1.0D-15, 7.6D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.755823 1 Ar s 32 -5.924350 1 Ar dxx
35 -5.600240 1 Ar dyy 37 -5.600240 1 Ar dzz
5 -4.477205 1 Ar s 13 -1.882777 1 Ar s
4 -1.236986 1 Ar s 41 0.758673 2 H s
39 0.747394 2 H s 29 -0.619816 1 Ar dyy
Vector 30 Occ=0.000000D+00 E= 2.256534D+00
MO Center= -1.8D-02, 3.3D-14, 7.0D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.512306 1 Ar py 18 -2.056573 1 Ar py
24 -1.545580 1 Ar py 15 0.586368 1 Ar py
22 -0.537011 1 Ar pz 8 0.528618 1 Ar py
19 0.439597 1 Ar pz 25 0.330371 1 Ar pz
11 0.196986 1 Ar py
Vector 31 Occ=0.000000D+00 E= 2.256534D+00
MO Center= -1.8D-02, 3.1D-15, -4.2D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.512306 1 Ar pz 19 -2.056573 1 Ar pz
25 -1.545580 1 Ar pz 16 0.586368 1 Ar pz
21 0.537011 1 Ar py 9 0.528618 1 Ar pz
18 -0.439597 1 Ar py 24 -0.330371 1 Ar py
12 0.196986 1 Ar pz
Vector 32 Occ=0.000000D+00 E= 2.310770D+00
MO Center= 5.1D-01, -5.6D-16, -6.6D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.970633 2 H s 6 2.729397 1 Ar s
20 2.625475 1 Ar px 17 -1.476495 1 Ar px
45 1.290062 2 H px 40 1.135789 2 H s
38 1.102340 2 H s 5 -0.560646 1 Ar s
13 -0.542992 1 Ar s 35 -0.508543 1 Ar dyy
Vector 33 Occ=0.000000D+00 E= 2.379694D+00
MO Center= -4.0D-02, 4.4D-15, 7.7D-15, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.896129 1 Ar dyz 36 -1.266678 1 Ar dyz
Vector 34 Occ=0.000000D+00 E= 2.379787D+00
MO Center= -4.0D-02, -4.2D-14, 3.5D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.948053 1 Ar dyy 31 -0.948053 1 Ar dzz
35 -0.633377 1 Ar dyy 37 0.633377 1 Ar dzz
Vector 35 Occ=0.000000D+00 E= 2.468761D+00
MO Center= 4.8D-01, 7.9D-13, 3.0D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.626811 1 Ar s 39 -2.610325 2 H s
5 -1.748600 1 Ar s 23 1.727827 1 Ar px
35 -1.697278 1 Ar dyy 37 -1.697278 1 Ar dzz
38 1.263100 2 H s 17 1.196509 1 Ar px
20 -1.176398 1 Ar px 40 1.175977 2 H s
Vector 36 Occ=0.000000D+00 E= 2.468987D+00
MO Center= -5.8D-02, -8.1D-13, -2.2D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.836935 1 Ar dxy 33 -1.482855 1 Ar dxy
28 0.506137 1 Ar dxz 34 -0.408576 1 Ar dxz
46 0.309523 2 H py 24 -0.160562 1 Ar py
Vector 37 Occ=0.000000D+00 E= 2.468987D+00
MO Center= -5.8D-02, 2.2D-14, -8.1D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.836935 1 Ar dxz 34 -1.482855 1 Ar dxz
27 -0.506137 1 Ar dxy 33 0.408576 1 Ar dxy
47 0.309523 2 H pz 25 -0.160562 1 Ar pz
Vector 38 Occ=0.000000D+00 E= 2.739206D+00
MO Center= 1.2D-01, -8.5D-16, 6.0D-16, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.428667 1 Ar px 6 2.197575 1 Ar s
39 -2.064368 2 H s 32 1.698645 1 Ar dxx
17 -1.322062 1 Ar px 45 1.297741 2 H px
5 -0.963980 1 Ar s 26 -0.903518 1 Ar dxx
35 -0.788735 1 Ar dyy 37 -0.788735 1 Ar dzz
Vector 39 Occ=0.000000D+00 E= 3.566975D+00
MO Center= 1.3D+00, 1.8D-16, -3.0D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.219158 2 H py 46 -0.786180 2 H py
24 0.288158 1 Ar py 44 -0.231859 2 H pz
21 -0.181902 1 Ar py 33 0.182033 1 Ar dxy
18 0.153929 1 Ar py
Vector 40 Occ=0.000000D+00 E= 3.566975D+00
MO Center= 1.3D+00, -6.5D-18, -1.6D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.219158 2 H pz 47 -0.786180 2 H pz
25 0.288158 1 Ar pz 43 0.231859 2 H py
22 -0.181902 1 Ar pz 34 0.182033 1 Ar dxz
19 0.153929 1 Ar pz
Vector 41 Occ=0.000000D+00 E= 3.755957D+00
MO Center= 1.2D+00, -3.5D-17, -1.1D-16, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.534462 1 Ar s 32 -1.602259 1 Ar dxx
35 -1.551835 1 Ar dyy 37 -1.551835 1 Ar dzz
42 -1.298066 2 H px 45 0.977445 2 H px
40 -0.852615 2 H s 23 0.738619 1 Ar px
26 -0.616594 1 Ar dxx 4 -0.578589 1 Ar s
Vector 42 Occ=0.000000D+00 E= 4.909048D+00
MO Center= -1.7D-02, 3.3D-16, 5.3D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.709167 1 Ar s 5 5.260918 1 Ar s
32 -4.825643 1 Ar dxx 35 -4.808089 1 Ar dyy
37 -4.808089 1 Ar dzz 4 -3.782176 1 Ar s
29 -3.206443 1 Ar dyy 31 -3.206443 1 Ar dzz
26 -3.182618 1 Ar dxx 13 -1.140381 1 Ar s
Vector 43 Occ=0.000000D+00 E= 1.325820D+01
MO Center= -4.0D-02, 1.4D-16, 1.9D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.632596 1 Ar py 11 -2.002171 1 Ar py
21 -1.568907 1 Ar py 24 0.771548 1 Ar py
8 -0.643317 1 Ar py 19 0.464035 1 Ar pz
12 -0.352913 1 Ar pz 15 -0.283656 1 Ar py
22 -0.276543 1 Ar pz
Vector 44 Occ=0.000000D+00 E= 1.325820D+01
MO Center= -4.0D-02, 1.5D-17, 3.2D-17, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.632596 1 Ar pz 12 -2.002171 1 Ar pz
22 -1.568907 1 Ar pz 25 0.771548 1 Ar pz
9 -0.643317 1 Ar pz 18 -0.464035 1 Ar py
11 0.352913 1 Ar py 16 -0.283656 1 Ar pz
21 0.276543 1 Ar py
Vector 45 Occ=0.000000D+00 E= 1.356862D+01
MO Center= -2.2D-02, 2.8D-17, 2.4D-17, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.891144 1 Ar px 20 -2.116668 1 Ar px
10 -2.079403 1 Ar px 7 -0.690542 1 Ar px
23 0.649611 1 Ar px 39 0.542032 2 H s
32 -0.508494 1 Ar dxx 45 -0.475020 2 H px
14 -0.302693 1 Ar px 13 -0.177588 1 Ar s
Vector 46 Occ=0.000000D+00 E= 1.571955D+01
MO Center= -4.8D-02, -3.3D-16, -1.1D-16, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.691011 1 Ar s 5 4.339982 1 Ar s
3 -3.178353 1 Ar s 26 -2.656962 1 Ar dxx
29 -2.660238 1 Ar dyy 31 -2.660238 1 Ar dzz
32 -2.244173 1 Ar dxx 35 -2.225364 1 Ar dyy
37 -2.225364 1 Ar dzz 4 1.348291 1 Ar s
Vector 47 Occ=0.000000D+00 E= 2.493185D+02
MO Center= -4.0D-02, -7.1D-18, -2.3D-17, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.988990 1 Ar s 3 -1.794776 1 Ar s
1 -1.563917 1 Ar s 6 1.257779 1 Ar s
5 0.957940 1 Ar s 4 0.808243 1 Ar s
26 -0.622373 1 Ar dxx 29 -0.622119 1 Ar dyy
31 -0.622119 1 Ar dzz 32 -0.486827 1 Ar dxx
Task times cpu: 6.5s wall: 7.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-151862.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
max element 0.359723997359454
Task times cpu: 0.5s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-151862.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 0.441260243611555
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: 3501 3501 1.89e+04 9673 1.05e+04 198 0 2434
number of processes/call 1.74e+13 7.19e+12 5.57e+13 0.00e+00 0.00e+00
bytes total: 7.40e+07 1.52e+07 1.99e+07 3.84e+02 0.00e+00 1.95e+04
bytes remote: 2.78e+07 4.00e+06 9.33e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 191808 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'bqdata q', handle 71, address 0x10d21188:
type of elements: double precision
number of elements: 160
address of client space: 0x10d21200
index for client space: 8289737
total number of bytes: 1408
heap block 'bqdata c', handle 70, address 0x10d20228:
type of elements: double precision
number of elements: 480
address of client space: 0x10d20280
index for client space: 8289241
total number of bytes: 3936
MA_summarize_allocated_blocks: scan completed: 2 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 2 0
maximum number of blocks 25 57
current total bytes 5344 0
maximum total bytes 80136 32891560
maximum total K-bytes 81 32892
maximum total M-bytes 1 33
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: 82.3s wall: 103.5s
# 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.