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. |
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Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=67393
bylaska@archive.emsl.pnl.gov:chemdb2/9/27/nwchemarrows-2022-1-1-11-40-136105.out-222798-2022-1-1-12:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2022-1-1-11-40-136105.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 136105 ########################
#
# NWChemJobId: 61d0a8b4affc26cea4f95018
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Jan 1 11:17:02 2022
# - adding tag osmiles:Cl:osmiles to input deck.
#
# - pubchem_synonyms = ['hydrochloric acid', 'hydrogen chloride', '7647-01-0', 'Muriatic acid', 'chlorane', 'Chlorohydric acid', 'Acide chlorhydrique', 'Chlorwasserstoff', 'Spirits of salt', 'Hydrogen chloride (HCl)', 'Anhydrous hydrochloric acid', 'Chlo
#
# - queue_number = 136105
# - mformula = Cl1H1
# - name = Cl
# - smiles = Cl
# - csmiles = Cl
# - InChI = InChI=1S/ClH/h1H
# - InChIKey = VEXZGXHMUGYJMC-UHFFFAOYSA-N
# - pubchem_cid = 313
# - pubchem_smiles = Cl
# - pubchem_iupac = chlorane
# - pubchem_synonym0 = hydrochloric acid
# - 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 = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# H ________________________ Cl
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:Cl:osmiles
echo
start dft-b3lyp-136105
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
Cl -0.067562 0.000000 0.000000
H 1.213454 0.000000 0.000000
end
basis "ao basis" cartesian print
Cl library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.750000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-136105.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-136105.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 136105 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow14
program = /home/bylaska/bin/nwchem
date = Sat Jan 1 11:40:05 2022
compiled = Wed_Sep_01_21:46:15_2021
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2849-g9a2f8ae
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2022-1-1-11-40-136105.nw
prefix = dft-b3lyp-136105.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-136105.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.07116756 0.00000000 0.00000000
2 H 1.0000 1.20984844 0.00000000 0.00000000
Atomic Mass
-----------
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 7.0225611803
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 1.28102
XYZ format geometry
-------------------
2
geometry
Cl -0.07116756 0.00000000 0.00000000
H 1.20984844 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 Cl | 2.42077 | 1.28102
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-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
---------------- ------------------------------ ------ ---------------------
Cl 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=Cl1H1 charge=0 mult=1
no constraints, skipping 0.0000000000000000
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 Cl 17.0000 -0.07116756 0.00000000 0.00000000
2 H 1.0000 1.20984844 0.00000000 0.00000000
Atomic Mass
-----------
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 7.0225611803
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 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 : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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.
--- ---------- --------- --------- ---------
Cl 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: -459.97786591
Non-variational initial energy
------------------------------
Total energy = -460.047650
1-e energy = -649.120808
2-e energy = 182.050597
HOMO = -0.449334
LUMO = 0.029202
Time after variat. SCF: 0.9
Time prior to 1st pass: 0.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256854
Stack Space remaining (MW): 62.26 62258812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.8155263330 -4.68D+02 9.47D-03 6.69D-01 1.2
d= 0,ls=0.0,diis 2 -460.8276367950 -1.21D-02 6.60D-03 7.08D-02 1.5
d= 0,ls=0.0,diis 3 -460.8325490342 -4.91D-03 2.84D-03 3.74D-02 1.7
d= 0,ls=0.0,diis 4 -460.8376759076 -5.13D-03 1.98D-04 1.08D-04 1.9
d= 0,ls=0.0,diis 5 -460.8376875106 -1.16D-05 4.79D-05 1.50D-05 2.2
Resetting Diis
d= 0,ls=0.0,diis 6 -460.8376890185 -1.51D-06 3.90D-06 4.78D-08 2.4
d= 0,ls=0.0,diis 7 -460.8376890251 -6.59D-09 1.13D-06 1.11D-09 2.7
Total DFT energy = -460.837689025058
One electron energy = -649.822818307682
Coulomb energy = 210.557758401142
Exchange-Corr. energy = -28.595190298858
Nuclear repulsion energy = 7.022561180340
Numeric. integr. density = 18.000004738159
Total iterative time = 1.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015647D+02
MO Center= -7.1D-02, -2.9D-18, 5.8D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653934 1 Cl s 1 0.411633 1 Cl s
Vector 2 Occ=2.000000D+00 E=-9.479718D+00
MO Center= -7.0D-02, 3.8D-16, 1.9D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612574 1 Cl s 3 0.500721 1 Cl s
2 -0.327272 1 Cl s 1 -0.121769 1 Cl s
Vector 3 Occ=2.000000D+00 E=-7.243956D+00
MO Center= -7.2D-02, -3.1D-16, 5.3D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.233346 1 Cl px 10 0.333486 1 Cl px
13 0.053199 1 Cl px
Vector 4 Occ=2.000000D+00 E=-7.234402D+00
MO Center= -7.1D-02, -1.3D-16, 6.7D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.233871 1 Cl py 11 0.333536 1 Cl py
14 0.052179 1 Cl py
Vector 5 Occ=2.000000D+00 E=-7.234402D+00
MO Center= -7.1D-02, 4.8D-17, -7.5D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233871 1 Cl pz 12 0.333536 1 Cl pz
15 0.052179 1 Cl pz
Vector 6 Occ=2.000000D+00 E=-8.525122D-01
MO Center= 1.7D-01, 1.1D-15, -9.5D-18, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.686263 1 Cl s 4 -0.388426 1 Cl s
6 0.288530 1 Cl s 3 -0.213487 1 Cl s
2 0.104629 1 Cl s 39 0.099626 2 H s
38 0.093916 2 H s 32 0.075611 1 Cl dxx
16 0.064664 1 Cl px 7 -0.052865 1 Cl px
Vector 7 Occ=2.000000D+00 E=-4.800998D-01
MO Center= 1.4D-01, 1.1D-16, -4.4D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.405884 1 Cl px 7 -0.291188 1 Cl px
39 0.279194 2 H s 13 0.220986 1 Cl px
5 -0.216652 1 Cl s 6 -0.209685 1 Cl s
19 0.181507 1 Cl px 38 0.162972 2 H s
4 0.123208 1 Cl s 40 0.085306 2 H s
Vector 8 Occ=2.000000D+00 E=-3.386531D-01
MO Center= -3.5D-02, -1.5D-15, -1.1D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.516505 1 Cl py 20 0.325555 1 Cl py
8 -0.319394 1 Cl py 14 0.240811 1 Cl py
18 0.231916 1 Cl pz 21 0.146177 1 Cl pz
9 -0.143411 1 Cl pz 15 0.108127 1 Cl pz
11 -0.078411 1 Cl py 12 -0.035207 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-3.386531D-01
MO Center= -3.5D-02, -2.2D-16, 2.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.516505 1 Cl pz 21 0.325555 1 Cl pz
9 -0.319394 1 Cl pz 15 0.240811 1 Cl pz
17 -0.231916 1 Cl py 20 -0.146177 1 Cl py
8 0.143411 1 Cl py 14 -0.108127 1 Cl py
12 -0.078411 1 Cl pz 11 0.035207 1 Cl py
Vector 10 Occ=0.000000D+00 E=-2.634509D-02
MO Center= 1.2D+00, 1.8D-14, -1.8D-16, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.474792 2 H s 22 -0.938833 1 Cl s
40 0.687470 2 H s 6 -0.484069 1 Cl s
23 -0.475082 1 Cl px 19 -0.310669 1 Cl px
16 -0.242160 1 Cl px 5 -0.172329 1 Cl s
39 0.155522 2 H s 7 0.135371 1 Cl px
Vector 11 Occ=0.000000D+00 E= 4.937983D-02
MO Center= 4.4D-01, -8.7D-14, 1.8D-13, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.880032 2 H s 22 -1.002483 1 Cl s
19 -0.965940 1 Cl px 41 -0.784998 2 H s
6 -0.550222 1 Cl s 39 0.288843 2 H s
16 -0.250768 1 Cl px 32 0.193363 1 Cl dxx
5 0.150144 1 Cl s 7 0.143134 1 Cl px
Vector 12 Occ=0.000000D+00 E= 5.951158D-02
MO Center= -5.0D-01, 4.0D-14, -1.4D-14, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.413209 1 Cl s 22 -1.255612 1 Cl s
23 0.934580 1 Cl px 41 0.899685 2 H s
40 -0.438521 2 H s 32 -0.301055 1 Cl dxx
19 -0.249062 1 Cl px 35 -0.197336 1 Cl dyy
37 -0.197336 1 Cl dzz 5 -0.155361 1 Cl s
Vector 13 Occ=0.000000D+00 E= 7.092763D-02
MO Center= -6.5D-02, 2.8D-14, 6.9D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.437227 1 Cl py 20 -0.655212 1 Cl py
17 -0.129972 1 Cl py 8 0.116173 1 Cl py
14 -0.114315 1 Cl py 25 0.033363 1 Cl pz
11 0.030556 1 Cl py
Vector 14 Occ=0.000000D+00 E= 7.092763D-02
MO Center= -6.5D-02, 4.0D-15, -1.7D-13, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.437227 1 Cl pz 21 -0.655212 1 Cl pz
18 -0.129972 1 Cl pz 9 0.116173 1 Cl pz
15 -0.114315 1 Cl pz 24 -0.033363 1 Cl py
12 0.030556 1 Cl pz
Vector 15 Occ=0.000000D+00 E= 1.185583D-01
MO Center= 1.1D+00, 7.5D-16, -2.5D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.141725 1 Cl s 41 -4.240462 2 H s
6 -2.623519 1 Cl s 23 2.501252 1 Cl px
19 -0.504934 1 Cl px 35 0.447513 1 Cl dyy
37 0.447513 1 Cl dzz 5 0.428732 1 Cl s
32 0.364276 1 Cl dxx 40 -0.302961 2 H s
Vector 16 Occ=0.000000D+00 E= 3.324192D-01
MO Center= 7.5D-01, -2.3D-15, 7.8D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.496353 2 H s 22 -1.855393 1 Cl s
23 -1.440996 1 Cl px 39 -1.172272 2 H s
6 -0.687507 1 Cl s 35 0.255874 1 Cl dyy
37 0.255874 1 Cl dzz 32 -0.211119 1 Cl dxx
5 0.172278 1 Cl s 41 0.132046 2 H s
Vector 17 Occ=0.000000D+00 E= 3.611869D-01
MO Center= 2.5D-01, 1.7D-16, 1.1D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.028842 1 Cl dxy 46 0.427826 2 H py
34 0.358703 1 Cl dxz 27 0.305880 1 Cl dxy
47 0.149160 2 H pz 20 -0.125360 1 Cl py
28 0.106644 1 Cl dxz 17 -0.093585 1 Cl py
21 -0.043706 1 Cl pz 18 -0.032628 1 Cl pz
Vector 18 Occ=0.000000D+00 E= 3.611869D-01
MO Center= 2.5D-01, 4.3D-16, -4.3D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.028842 1 Cl dxz 47 0.427826 2 H pz
33 -0.358703 1 Cl dxy 28 0.305880 1 Cl dxz
46 -0.149160 2 H py 21 -0.125360 1 Cl pz
27 -0.106644 1 Cl dxy 18 -0.093585 1 Cl pz
20 0.043706 1 Cl py 17 0.032628 1 Cl py
Vector 19 Occ=0.000000D+00 E= 4.297072D-01
MO Center= -8.8D-01, 1.4D-15, 5.1D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.610085 1 Cl px 40 -1.521219 2 H s
6 -1.362191 1 Cl s 23 -1.256138 1 Cl px
32 0.767320 1 Cl dxx 5 0.728602 1 Cl s
16 -0.721557 1 Cl px 41 0.721924 2 H s
35 0.449533 1 Cl dyy 37 0.449533 1 Cl dzz
Vector 20 Occ=0.000000D+00 E= 4.493704D-01
MO Center= -8.4D-02, -4.5D-14, 5.3D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.232093 1 Cl py 24 -1.299066 1 Cl py
17 -1.063507 1 Cl py 8 0.222159 1 Cl py
14 -0.104297 1 Cl py 11 0.041849 1 Cl py
33 -0.034955 1 Cl dxy
Vector 21 Occ=0.000000D+00 E= 4.493704D-01
MO Center= -8.4D-02, 5.7D-14, 2.0D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.232093 1 Cl pz 25 -1.299066 1 Cl pz
18 -1.063507 1 Cl pz 9 0.222159 1 Cl pz
15 -0.104297 1 Cl pz 12 0.041849 1 Cl pz
34 -0.034955 1 Cl dxz
Vector 22 Occ=0.000000D+00 E= 4.521703D-01
MO Center= -7.1D-02, -5.7D-14, -5.2D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.527809 1 Cl dyz 30 0.375201 1 Cl dyz
Vector 23 Occ=0.000000D+00 E= 4.521721D-01
MO Center= -7.1D-02, 4.2D-14, -5.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.763904 1 Cl dyy 37 -0.763904 1 Cl dzz
29 0.187601 1 Cl dyy 31 -0.187601 1 Cl dzz
Vector 24 Occ=0.000000D+00 E= 5.289118D-01
MO Center= 8.1D-01, -1.0D-15, 2.4D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.229419 1 Cl s 5 -4.215583 1 Cl s
22 -3.831889 1 Cl s 41 2.654123 2 H s
32 -2.547378 1 Cl dxx 35 -2.342969 1 Cl dyy
37 -2.342969 1 Cl dzz 40 -1.564086 2 H s
19 1.395839 1 Cl px 23 -1.367268 1 Cl px
Vector 25 Occ=0.000000D+00 E= 7.339165D-01
MO Center= 4.9D-01, 8.8D-16, 1.3D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.736043 1 Cl s 5 -1.579099 1 Cl s
22 -1.558086 1 Cl s 39 -1.445821 2 H s
35 -1.276277 1 Cl dyy 37 -1.276277 1 Cl dzz
19 1.166966 1 Cl px 40 1.134239 2 H s
23 -1.028381 1 Cl px 41 0.692928 2 H s
Vector 26 Occ=0.000000D+00 E= 8.405479D-01
MO Center= 8.2D-01, -8.4D-16, -2.0D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.308530 1 Cl dxy 46 -1.153178 2 H py
34 0.535758 1 Cl dxz 20 0.513075 1 Cl py
47 -0.472151 2 H pz 27 0.262581 1 Cl dxy
21 0.210071 1 Cl pz 24 -0.145016 1 Cl py
28 0.107510 1 Cl dxz 17 0.098538 1 Cl py
Vector 27 Occ=0.000000D+00 E= 8.405479D-01
MO Center= 8.2D-01, -1.7D-16, 4.4D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.308530 1 Cl dxz 47 -1.153178 2 H pz
33 -0.535758 1 Cl dxy 21 0.513075 1 Cl pz
46 0.472151 2 H py 28 0.262581 1 Cl dxz
20 -0.210071 1 Cl py 25 -0.145016 1 Cl pz
27 -0.107510 1 Cl dxy 18 0.098538 1 Cl pz
Vector 28 Occ=0.000000D+00 E= 1.297694D+00
MO Center= 9.3D-01, -4.5D-16, 1.0D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.031919 1 Cl s 45 2.872444 2 H px
39 -2.782608 2 H s 16 2.101254 1 Cl px
40 -1.956300 2 H s 19 1.623903 1 Cl px
32 1.567051 1 Cl dxx 35 -0.739367 1 Cl dyy
37 -0.739367 1 Cl dzz 41 0.731622 2 H s
Vector 29 Occ=0.000000D+00 E= 1.669929D+00
MO Center= -6.7D-02, 6.6D-15, 1.4D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.551822 1 Cl s 32 -4.654249 1 Cl dxx
35 -4.313568 1 Cl dyy 37 -4.313568 1 Cl dzz
22 -2.136637 1 Cl s 4 -1.525767 1 Cl s
41 1.184181 2 H s 5 -0.838628 1 Cl s
29 -0.791845 1 Cl dyy 31 -0.791845 1 Cl dzz
Vector 30 Occ=0.000000D+00 E= 2.228471D+00
MO Center= -8.1D-02, -1.8D-14, 1.5D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -2.094300 1 Cl py 14 1.961412 1 Cl py
20 1.173807 1 Cl py 8 -0.773743 1 Cl py
24 -0.524767 1 Cl py 11 -0.254717 1 Cl py
18 -0.125759 1 Cl pz 15 0.117779 1 Cl pz
27 -0.106858 1 Cl dxy 46 0.082315 2 H py
Vector 31 Occ=0.000000D+00 E= 2.228471D+00
MO Center= -8.1D-02, 9.8D-15, 1.7D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -2.094300 1 Cl pz 15 1.961412 1 Cl pz
21 1.173807 1 Cl pz 9 -0.773743 1 Cl pz
25 -0.524767 1 Cl pz 12 -0.254717 1 Cl pz
17 0.125759 1 Cl py 14 -0.117779 1 Cl py
28 -0.106858 1 Cl dxz 47 0.082315 2 H pz
Vector 32 Occ=0.000000D+00 E= 2.330513D+00
MO Center= -7.1D-02, -1.2D-14, -2.0D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.911890 1 Cl dyz 36 -1.209090 1 Cl dyz
Vector 33 Occ=0.000000D+00 E= 2.330516D+00
MO Center= -7.1D-02, 2.9D-16, -4.9D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.955945 1 Cl dyy 31 -0.955945 1 Cl dzz
35 -0.604546 1 Cl dyy 37 0.604546 1 Cl dzz
Vector 34 Occ=0.000000D+00 E= 2.379957D+00
MO Center= -1.9D-01, 7.8D-15, 2.3D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.716411 1 Cl px 6 -1.530604 1 Cl s
13 -1.163226 1 Cl px 26 0.903114 1 Cl dxx
19 -0.859887 1 Cl px 35 0.814196 1 Cl dyy
37 0.814196 1 Cl dzz 39 -0.721883 2 H s
45 0.683396 2 H px 5 0.631712 1 Cl s
Vector 35 Occ=0.000000D+00 E= 2.398406D+00
MO Center= -7.2D-02, -1.9D-15, -4.7D-15, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.479886 1 Cl dxz 27 1.225792 1 Cl dxy
34 -1.154868 1 Cl dxz 33 -0.956579 1 Cl dxy
47 0.233210 2 H pz 46 0.193169 2 H py
18 -0.133045 1 Cl pz 17 -0.110202 1 Cl py
15 0.101210 1 Cl pz 14 0.083832 1 Cl py
Vector 36 Occ=0.000000D+00 E= 2.398406D+00
MO Center= -7.2D-02, 1.8D-15, -8.1D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.479886 1 Cl dxy 28 -1.225792 1 Cl dxz
33 -1.154868 1 Cl dxy 34 0.956579 1 Cl dxz
46 0.233210 2 H py 47 -0.193169 2 H pz
17 -0.133045 1 Cl py 18 0.110202 1 Cl pz
14 0.101210 1 Cl py 15 -0.083832 1 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.459009D+00
MO Center= 1.0D+00, -1.9D-15, -4.1D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.678899 2 H s 6 -3.287212 1 Cl s
38 -1.664697 2 H s 22 1.206479 1 Cl s
40 -1.203345 2 H s 45 -1.012988 2 H px
19 -0.996144 1 Cl px 35 0.925373 1 Cl dyy
37 0.925373 1 Cl dzz 23 0.877878 1 Cl px
Vector 38 Occ=0.000000D+00 E= 2.569419D+00
MO Center= 1.6D-01, 2.9D-16, -6.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.510743 1 Cl px 39 -2.760921 2 H s
32 2.186508 1 Cl dxx 13 -1.922403 1 Cl px
45 1.492660 2 H px 7 0.630286 1 Cl px
26 -0.618366 1 Cl dxx 6 0.606309 1 Cl s
29 0.356928 1 Cl dyy 31 0.356928 1 Cl dzz
Vector 39 Occ=0.000000D+00 E= 3.666901D+00
MO Center= 1.2D+00, -1.8D-16, 3.4D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.018479 2 H pz 43 -0.713007 2 H py
47 -0.664792 2 H pz 46 0.465401 2 H py
21 0.222876 1 Cl pz 34 0.193941 1 Cl dxz
20 -0.156029 1 Cl py 33 -0.135772 1 Cl dxy
15 0.086806 1 Cl pz 18 -0.070470 1 Cl pz
Vector 40 Occ=0.000000D+00 E= 3.666901D+00
MO Center= 1.2D+00, 6.8D-17, 4.5D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.018479 2 H py 44 0.713007 2 H pz
46 -0.664792 2 H py 47 -0.465401 2 H pz
20 0.222876 1 Cl py 33 0.193941 1 Cl dxy
21 0.156029 1 Cl pz 34 0.135772 1 Cl dxz
14 0.086806 1 Cl py 17 -0.070470 1 Cl py
Vector 41 Occ=0.000000D+00 E= 3.832143D+00
MO Center= 1.1D+00, -5.7D-16, -8.6D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.094851 1 Cl s 5 1.316494 1 Cl s
35 -1.294456 1 Cl dyy 37 -1.294456 1 Cl dzz
42 -1.206766 2 H px 32 -1.068120 1 Cl dxx
45 1.055235 2 H px 26 -1.024148 1 Cl dxx
40 -1.022877 2 H s 4 -0.880765 1 Cl s
Vector 42 Occ=0.000000D+00 E= 4.496795D+00
MO Center= -1.4D-02, -8.3D-16, 1.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.093597 1 Cl s 5 7.299990 1 Cl s
32 -3.671555 1 Cl dxx 35 -3.600480 1 Cl dyy
37 -3.600480 1 Cl dzz 4 -3.561082 1 Cl s
29 -3.123856 1 Cl dyy 31 -3.123856 1 Cl dzz
26 -3.034357 1 Cl dxx 22 -1.191211 1 Cl s
Vector 43 Occ=0.000000D+00 E= 1.427328D+01
MO Center= -7.0D-02, -5.4D-16, 8.5D-17, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.078648 1 Cl s 6 3.839739 1 Cl s
3 -3.141454 1 Cl s 26 -2.555653 1 Cl dxx
29 -2.555767 1 Cl dyy 31 -2.555767 1 Cl dzz
32 -1.731807 1 Cl dxx 35 -1.736776 1 Cl dyy
37 -1.736776 1 Cl dzz 4 1.410589 1 Cl s
Vector 44 Occ=0.000000D+00 E= 2.575324D+01
MO Center= -7.0D-02, -1.2D-15, -2.6D-15, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.156857 1 Cl pz 9 3.124722 1 Cl pz
15 -2.212154 1 Cl pz 11 1.358485 1 Cl py
8 1.344656 1 Cl py 18 1.139822 1 Cl pz
14 -0.951953 1 Cl py 21 -0.517315 1 Cl pz
17 0.490498 1 Cl py 25 0.230103 1 Cl pz
Vector 45 Occ=0.000000D+00 E= 2.575324D+01
MO Center= -7.0D-02, -3.3D-15, 1.5D-15, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.156857 1 Cl py 8 3.124722 1 Cl py
14 -2.212154 1 Cl py 12 -1.358485 1 Cl pz
9 -1.344656 1 Cl pz 17 1.139822 1 Cl py
15 0.951953 1 Cl pz 20 -0.517315 1 Cl py
18 -0.490498 1 Cl pz 24 0.230103 1 Cl py
Vector 46 Occ=0.000000D+00 E= 2.663194D+01
MO Center= -6.1D-02, 3.1D-17, -6.3D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.512923 1 Cl px 10 3.519673 1 Cl px
13 -2.661673 1 Cl px 16 1.971811 1 Cl px
39 -0.847829 2 H s 32 0.751746 1 Cl dxx
45 0.611634 2 H px 19 -0.429274 1 Cl px
6 -0.351673 1 Cl s 23 0.261505 1 Cl px
Vector 47 Occ=0.000000D+00 E= 2.210571D+02
MO Center= -7.1D-02, 9.1D-17, 3.0D-17, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.978534 1 Cl s 3 -1.763825 1 Cl s
1 -1.555178 1 Cl s 5 1.139418 1 Cl s
6 0.864089 1 Cl s 4 0.794708 1 Cl s
26 -0.606546 1 Cl dxx 29 -0.606270 1 Cl dyy
31 -0.606270 1 Cl dzz 32 -0.386798 1 Cl dxx
center of mass
--------------
x = -0.06667347 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.740533217053 0.000000000000
0.000000000000 0.000000000000 5.740533217053
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 0.461254 0.230627 0.230627 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -7.819298 -6.676930 -6.676930 5.534561
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -10.532297 -5.266149 -5.266149 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -10.532297 -5.266149 -5.266149 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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.
--- ---------- --------- --------- ---------
Cl 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=Cl1H1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134487 0.000000 0.000000 -0.000001 0.000000 -0.000000
2 H 2.286282 0.000000 0.000000 0.000001 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.24 |
----------------------------------------
| WALL | 0.01 | 0.24 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -460.83768903 0.0D+00 0.00000 0.00000 0.00000 0.00000 3.4
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 1.28102 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 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 : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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.
--- ---------- --------- --------- ---------
Cl 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=Cl1H1 charge=0 mult=1
Time after variat. SCF: 3.9
Time prior to 1st pass: 3.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256854
Stack Space remaining (MW): 62.26 62258812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.8376890250 -4.68D+02 1.10D-06 1.41D-09 4.2
d= 0,ls=0.0,diis 2 -460.8376890250 2.15D-11 5.63D-07 1.64D-09 4.4
Total DFT energy = -460.837689025015
One electron energy = -649.822847493449
Coulomb energy = 210.557782792786
Exchange-Corr. energy = -28.595192966253
Nuclear repulsion energy = 7.022568641901
Numeric. integr. density = 18.000004738039
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015647D+02
MO Center= -7.1D-02, 4.5D-20, -2.0D-20, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653934 1 Cl s 1 0.411633 1 Cl s
Vector 2 Occ=2.000000D+00 E=-9.479732D+00
MO Center= -7.0D-02, -1.5D-16, 1.4D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612574 1 Cl s 3 0.500721 1 Cl s
2 -0.327272 1 Cl s 1 -0.121769 1 Cl s
Vector 3 Occ=2.000000D+00 E=-7.243970D+00
MO Center= -7.2D-02, 8.0D-17, -3.8D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.233346 1 Cl px 10 0.333486 1 Cl px
13 0.053199 1 Cl px
Vector 4 Occ=2.000000D+00 E=-7.234415D+00
MO Center= -7.1D-02, 4.4D-17, 5.0D-18, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.212787 1 Cl py 11 0.327837 1 Cl py
9 0.227515 1 Cl pz 12 0.061501 1 Cl pz
14 0.051287 1 Cl py
Vector 5 Occ=2.000000D+00 E=-7.234415D+00
MO Center= -7.1D-02, 2.4D-17, -1.1D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.212787 1 Cl pz 12 0.327837 1 Cl pz
8 -0.227515 1 Cl py 11 -0.061501 1 Cl py
15 0.051287 1 Cl pz
Vector 6 Occ=2.000000D+00 E=-8.525178D-01
MO Center= 1.7D-01, 4.2D-16, -3.4D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.686267 1 Cl s 4 -0.388427 1 Cl s
6 0.288528 1 Cl s 3 -0.213488 1 Cl s
2 0.104630 1 Cl s 39 0.099624 2 H s
38 0.093914 2 H s 32 0.075611 1 Cl dxx
16 0.064662 1 Cl px 7 -0.052863 1 Cl px
Vector 7 Occ=2.000000D+00 E=-4.801041D-01
MO Center= 1.4D-01, -2.8D-16, 1.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.405887 1 Cl px 7 -0.291190 1 Cl px
39 0.279192 2 H s 13 0.220988 1 Cl px
5 -0.216649 1 Cl s 6 -0.209680 1 Cl s
19 0.181507 1 Cl px 38 0.162971 2 H s
4 0.123205 1 Cl s 40 0.085303 2 H s
Vector 8 Occ=2.000000D+00 E=-3.386584D-01
MO Center= -3.5D-02, -9.3D-16, 9.3D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.464189 1 Cl py 18 -0.324180 1 Cl pz
20 0.292577 1 Cl py 8 -0.287043 1 Cl py
14 0.216421 1 Cl py 21 -0.204330 1 Cl pz
9 0.200465 1 Cl pz 15 -0.151144 1 Cl pz
11 -0.070469 1 Cl py 12 0.049214 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-3.386584D-01
MO Center= -3.5D-02, 5.3D-16, 4.9D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.464189 1 Cl pz 17 0.324180 1 Cl py
21 0.292577 1 Cl pz 9 -0.287043 1 Cl pz
15 0.216421 1 Cl pz 20 0.204330 1 Cl py
8 -0.200465 1 Cl py 14 0.151144 1 Cl py
12 -0.070469 1 Cl pz 11 -0.049214 1 Cl py
Vector 10 Occ=0.000000D+00 E=-2.634559D-02
MO Center= 1.2D+00, 2.3D-15, 3.8D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.474779 2 H s 22 -0.938823 1 Cl s
40 0.687476 2 H s 6 -0.484076 1 Cl s
23 -0.475084 1 Cl px 19 -0.310670 1 Cl px
16 -0.242160 1 Cl px 5 -0.172332 1 Cl s
39 0.155525 2 H s 7 0.135371 1 Cl px
Vector 11 Occ=0.000000D+00 E= 4.937859D-02
MO Center= 4.4D-01, -1.6D-14, -2.9D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.880012 2 H s 22 -1.002513 1 Cl s
19 -0.965939 1 Cl px 41 -0.784975 2 H s
6 -0.550188 1 Cl s 39 0.288842 2 H s
16 -0.250767 1 Cl px 32 0.193359 1 Cl dxx
5 0.150141 1 Cl s 7 0.143133 1 Cl px
Vector 12 Occ=0.000000D+00 E= 5.951058D-02
MO Center= -5.0D-01, 2.0D-14, -9.5D-15, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.413201 1 Cl s 22 -1.255573 1 Cl s
23 0.934585 1 Cl px 41 0.899695 2 H s
40 -0.438562 2 H s 32 -0.301057 1 Cl dxx
19 -0.249041 1 Cl px 35 -0.197333 1 Cl dyy
37 -0.197333 1 Cl dzz 5 -0.155362 1 Cl s
Vector 13 Occ=0.000000D+00 E= 7.092684D-02
MO Center= -6.5D-02, 1.4D-15, 3.0D-14, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.436082 1 Cl pz 21 -0.654686 1 Cl pz
18 -0.129869 1 Cl pz 9 0.116081 1 Cl pz
15 -0.114224 1 Cl pz 24 0.066288 1 Cl py
12 0.030532 1 Cl pz 20 -0.030220 1 Cl py
Vector 14 Occ=0.000000D+00 E= 7.092684D-02
MO Center= -6.5D-02, -6.8D-15, 3.0D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.436082 1 Cl py 20 -0.654686 1 Cl py
17 -0.129869 1 Cl py 8 0.116081 1 Cl py
14 -0.114224 1 Cl py 25 -0.066288 1 Cl pz
11 0.030532 1 Cl py 21 0.030220 1 Cl pz
Vector 15 Occ=0.000000D+00 E= 1.185578D-01
MO Center= 1.1D+00, 1.1D-16, 3.9D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.141732 1 Cl s 41 -4.240472 2 H s
6 -2.623511 1 Cl s 23 2.501249 1 Cl px
19 -0.504933 1 Cl px 35 0.447510 1 Cl dyy
37 0.447510 1 Cl dzz 5 0.428726 1 Cl s
32 0.364274 1 Cl dxx 40 -0.302962 2 H s
Vector 16 Occ=0.000000D+00 E= 3.324182D-01
MO Center= 7.5D-01, -3.3D-15, -2.8D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.496355 2 H s 22 -1.855405 1 Cl s
23 -1.440997 1 Cl px 39 -1.172262 2 H s
6 -0.687497 1 Cl s 35 0.255873 1 Cl dyy
37 0.255873 1 Cl dzz 32 -0.211127 1 Cl dxx
5 0.172273 1 Cl s 41 0.132052 2 H s
Vector 17 Occ=0.000000D+00 E= 3.611835D-01
MO Center= 2.5D-01, 2.8D-15, -4.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.079171 1 Cl dxy 46 0.448744 2 H py
27 0.320845 1 Cl dxy 34 -0.150300 1 Cl dxz
20 -0.131490 1 Cl py 17 -0.098160 1 Cl py
47 -0.062498 2 H pz 28 -0.044685 1 Cl dxz
8 0.027383 1 Cl py
Vector 18 Occ=0.000000D+00 E= 3.611835D-01
MO Center= 2.5D-01, 5.6D-16, 3.6D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.079171 1 Cl dxz 47 0.448744 2 H pz
28 0.320845 1 Cl dxz 33 0.150300 1 Cl dxy
21 -0.131490 1 Cl pz 18 -0.098160 1 Cl pz
46 0.062498 2 H py 27 0.044685 1 Cl dxy
9 0.027383 1 Cl pz
Vector 19 Occ=0.000000D+00 E= 4.297044D-01
MO Center= -8.8D-01, -3.6D-15, 1.8D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.610079 1 Cl px 40 -1.521210 2 H s
6 -1.362256 1 Cl s 23 -1.256131 1 Cl px
32 0.767335 1 Cl dxx 5 0.728626 1 Cl s
16 -0.721553 1 Cl px 41 0.721904 2 H s
35 0.449544 1 Cl dyy 37 0.449544 1 Cl dzz
Vector 20 Occ=0.000000D+00 E= 4.493680D-01
MO Center= -8.4D-02, -1.4D-14, 2.8D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.226214 1 Cl py 24 -1.295647 1 Cl py
17 -1.060701 1 Cl py 8 0.221573 1 Cl py
21 0.162765 1 Cl pz 14 -0.104024 1 Cl py
25 -0.094729 1 Cl pz 18 -0.077551 1 Cl pz
11 0.041738 1 Cl py 33 -0.034860 1 Cl dxy
Vector 21 Occ=0.000000D+00 E= 4.493680D-01
MO Center= -8.4D-02, 1.1D-14, -2.6D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.226214 1 Cl pz 25 -1.295647 1 Cl pz
18 -1.060701 1 Cl pz 9 0.221573 1 Cl pz
20 -0.162765 1 Cl py 15 -0.104024 1 Cl pz
24 0.094729 1 Cl py 17 0.077551 1 Cl py
12 0.041738 1 Cl pz 34 -0.034860 1 Cl dxz
Vector 22 Occ=0.000000D+00 E= 4.521652D-01
MO Center= -7.1D-02, -1.4D-14, -2.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.527808 1 Cl dyz 30 0.375203 1 Cl dyz
Vector 23 Occ=0.000000D+00 E= 4.521670D-01
MO Center= -7.1D-02, 2.0D-14, 2.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.763903 1 Cl dyy 37 -0.763903 1 Cl dzz
29 0.187603 1 Cl dyy 31 -0.187603 1 Cl dzz
Vector 24 Occ=0.000000D+00 E= 5.289104D-01
MO Center= 8.1D-01, -8.0D-17, 1.4D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.229402 1 Cl s 5 -4.215576 1 Cl s
22 -3.831888 1 Cl s 41 2.654133 2 H s
32 -2.547368 1 Cl dxx 35 -2.342962 1 Cl dyy
37 -2.342962 1 Cl dzz 40 -1.564109 2 H s
19 1.395856 1 Cl px 23 -1.367273 1 Cl px
Vector 25 Occ=0.000000D+00 E= 7.339146D-01
MO Center= 4.9D-01, 2.2D-16, -3.8D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.736064 1 Cl s 5 -1.579104 1 Cl s
22 -1.558098 1 Cl s 39 -1.445839 2 H s
35 -1.276279 1 Cl dyy 37 -1.276279 1 Cl dzz
19 1.166970 1 Cl px 40 1.134246 2 H s
23 -1.028386 1 Cl px 41 0.692933 2 H s
Vector 26 Occ=0.000000D+00 E= 8.405472D-01
MO Center= 8.2D-01, -6.9D-17, -1.8D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.413926 1 Cl dxz 47 -1.246070 2 H pz
21 0.554403 1 Cl pz 28 0.283732 1 Cl dxz
25 -0.156697 1 Cl pz 18 0.106477 1 Cl pz
44 0.062618 2 H pz
Vector 27 Occ=0.000000D+00 E= 8.405472D-01
MO Center= 8.2D-01, -3.3D-16, 2.1D-17, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.413926 1 Cl dxy 46 -1.246070 2 H py
20 0.554403 1 Cl py 27 0.283732 1 Cl dxy
24 -0.156697 1 Cl py 17 0.106477 1 Cl py
43 0.062618 2 H py
Vector 28 Occ=0.000000D+00 E= 1.297694D+00
MO Center= 9.3D-01, 3.2D-17, 1.5D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.031883 1 Cl s 45 2.872452 2 H px
39 -2.782622 2 H s 16 2.101260 1 Cl px
40 -1.956301 2 H s 19 1.623904 1 Cl px
32 1.567065 1 Cl dxx 35 -0.739352 1 Cl dyy
37 -0.739352 1 Cl dzz 41 0.731618 2 H s
Vector 29 Occ=0.000000D+00 E= 1.669926D+00
MO Center= -6.7D-02, -4.0D-15, -1.4D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.551842 1 Cl s 32 -4.654247 1 Cl dxx
35 -4.313570 1 Cl dyy 37 -4.313570 1 Cl dzz
22 -2.136642 1 Cl s 4 -1.525763 1 Cl s
41 1.184186 2 H s 5 -0.838644 1 Cl s
29 -0.791843 1 Cl dyy 31 -0.791843 1 Cl dzz
Vector 30 Occ=0.000000D+00 E= 2.228465D+00
MO Center= -8.1D-02, -7.3D-15, -1.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -2.085392 1 Cl py 14 1.953067 1 Cl py
20 1.168816 1 Cl py 8 -0.770450 1 Cl py
24 -0.522536 1 Cl py 11 -0.253633 1 Cl py
18 0.230327 1 Cl pz 15 -0.215712 1 Cl pz
21 -0.129093 1 Cl pz 27 -0.106414 1 Cl dxy
Vector 31 Occ=0.000000D+00 E= 2.228465D+00
MO Center= -8.1D-02, -8.6D-16, 3.9D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -2.085392 1 Cl pz 15 1.953067 1 Cl pz
21 1.168816 1 Cl pz 9 -0.770450 1 Cl pz
25 -0.522536 1 Cl pz 12 -0.253633 1 Cl pz
17 -0.230327 1 Cl py 14 0.215712 1 Cl py
20 0.129093 1 Cl py 28 -0.106414 1 Cl dxz
Vector 32 Occ=0.000000D+00 E= 2.330505D+00
MO Center= -7.1D-02, 9.1D-17, -8.1D-17, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.911890 1 Cl dyz 36 -1.209092 1 Cl dyz
Vector 33 Occ=0.000000D+00 E= 2.330508D+00
MO Center= -7.1D-02, 1.1D-14, -2.9D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.955945 1 Cl dyy 31 -0.955945 1 Cl dzz
35 -0.604547 1 Cl dyy 37 0.604547 1 Cl dzz
Vector 34 Occ=0.000000D+00 E= 2.379949D+00
MO Center= -1.9D-01, 1.6D-15, 2.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.716384 1 Cl px 6 -1.530670 1 Cl s
13 -1.163213 1 Cl px 26 0.903123 1 Cl dxx
19 -0.859899 1 Cl px 35 0.814217 1 Cl dyy
37 0.814217 1 Cl dzz 39 -0.721829 2 H s
45 0.683379 2 H px 5 0.631714 1 Cl s
Vector 35 Occ=0.000000D+00 E= 2.398399D+00
MO Center= -7.2D-02, 1.0D-16, -1.6D-15, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.890594 1 Cl dxz 34 -1.475378 1 Cl dxz
27 0.343920 1 Cl dxy 47 0.297934 2 H pz
33 -0.268388 1 Cl dxy 18 -0.169980 1 Cl pz
15 0.129309 1 Cl pz 46 0.054198 2 H py
21 -0.049283 1 Cl pz 9 -0.046104 1 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.398399D+00
MO Center= -7.2D-02, -5.5D-16, -4.7D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.890594 1 Cl dxy 33 -1.475378 1 Cl dxy
28 -0.343920 1 Cl dxz 46 0.297934 2 H py
34 0.268388 1 Cl dxz 17 -0.169980 1 Cl py
14 0.129309 1 Cl py 47 -0.054198 2 H pz
20 -0.049283 1 Cl py 8 -0.046104 1 Cl py
Vector 37 Occ=0.000000D+00 E= 2.459010D+00
MO Center= 1.0D+00, 5.7D-16, -1.8D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.678891 2 H s 6 -3.287190 1 Cl s
38 -1.664700 2 H s 22 1.206480 1 Cl s
40 -1.203352 2 H s 45 -1.012986 2 H px
19 -0.996135 1 Cl px 35 0.925361 1 Cl dyy
37 0.925361 1 Cl dzz 23 0.877877 1 Cl px
Vector 38 Occ=0.000000D+00 E= 2.569413D+00
MO Center= 1.6D-01, -2.1D-16, -2.1D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.510772 1 Cl px 39 -2.760967 2 H s
32 2.186521 1 Cl dxx 13 -1.922410 1 Cl px
45 1.492678 2 H px 7 0.630288 1 Cl px
26 -0.618360 1 Cl dxx 6 0.606312 1 Cl s
29 0.356924 1 Cl dyy 31 0.356924 1 Cl dzz
Vector 39 Occ=0.000000D+00 E= 3.666903D+00
MO Center= 1.2D+00, -7.5D-17, 1.1D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.993477 2 H pz 43 -0.747451 2 H py
47 -0.648472 2 H pz 46 0.487883 2 H py
21 0.217404 1 Cl pz 34 0.189180 1 Cl dxz
20 -0.163566 1 Cl py 33 -0.142331 1 Cl dxy
15 0.084674 1 Cl pz 18 -0.068740 1 Cl pz
Vector 40 Occ=0.000000D+00 E= 3.666903D+00
MO Center= 1.2D+00, 2.0D-16, 1.5D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.993477 2 H py 44 0.747451 2 H pz
46 -0.648472 2 H py 47 -0.487883 2 H pz
20 0.217404 1 Cl py 33 0.189180 1 Cl dxy
21 0.163566 1 Cl pz 34 0.142331 1 Cl dxz
14 0.084674 1 Cl py 17 -0.068740 1 Cl py
Vector 41 Occ=0.000000D+00 E= 3.832145D+00
MO Center= 1.1D+00, 2.0D-17, -1.2D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.094866 1 Cl s 5 1.316512 1 Cl s
35 -1.294463 1 Cl dyy 37 -1.294463 1 Cl dzz
42 -1.206765 2 H px 32 -1.068126 1 Cl dxx
45 1.055235 2 H px 26 -1.024155 1 Cl dxx
40 -1.022878 2 H s 4 -0.880774 1 Cl s
Vector 42 Occ=0.000000D+00 E= 4.496790D+00
MO Center= -1.4D-02, -2.0D-18, 4.5D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.093599 1 Cl s 5 7.299986 1 Cl s
32 -3.671556 1 Cl dxx 35 -3.600481 1 Cl dyy
37 -3.600481 1 Cl dzz 4 -3.561082 1 Cl s
29 -3.123855 1 Cl dyy 31 -3.123855 1 Cl dzz
26 -3.034354 1 Cl dxx 22 -1.191213 1 Cl s
Vector 43 Occ=0.000000D+00 E= 1.427327D+01
MO Center= -7.0D-02, -1.1D-17, -9.2D-17, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.078650 1 Cl s 6 3.839742 1 Cl s
3 -3.141454 1 Cl s 26 -2.555654 1 Cl dxx
29 -2.555768 1 Cl dyy 31 -2.555768 1 Cl dzz
32 -1.731808 1 Cl dxx 35 -1.736778 1 Cl dyy
37 -1.736778 1 Cl dzz 4 1.410588 1 Cl s
Vector 44 Occ=0.000000D+00 E= 2.575323D+01
MO Center= -7.0D-02, 1.9D-18, 2.6D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.436591 1 Cl pz 9 3.401609 1 Cl pz
15 -2.408177 1 Cl pz 18 1.240824 1 Cl pz
21 -0.563155 1 Cl pz 25 0.250493 1 Cl pz
11 0.032696 1 Cl py 8 0.032363 1 Cl py
34 0.027338 1 Cl dxz
Vector 45 Occ=0.000000D+00 E= 2.575323D+01
MO Center= -7.0D-02, 1.4D-16, 5.7D-18, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.436591 1 Cl py 8 3.401609 1 Cl py
14 -2.408177 1 Cl py 17 1.240824 1 Cl py
20 -0.563155 1 Cl py 24 0.250493 1 Cl py
12 -0.032696 1 Cl pz 9 -0.032363 1 Cl pz
33 0.027338 1 Cl dxy
Vector 46 Occ=0.000000D+00 E= 2.663193D+01
MO Center= -6.1D-02, -9.2D-18, 7.8D-18, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.512923 1 Cl px 10 3.519673 1 Cl px
13 -2.661673 1 Cl px 16 1.971815 1 Cl px
39 -0.847834 2 H s 32 0.751748 1 Cl dxx
45 0.611637 2 H px 19 -0.429273 1 Cl px
6 -0.351673 1 Cl s 23 0.261504 1 Cl px
Vector 47 Occ=0.000000D+00 E= 2.210571D+02
MO Center= -7.1D-02, 9.6D-20, 1.6D-18, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.978534 1 Cl s 3 -1.763825 1 Cl s
1 -1.555178 1 Cl s 5 1.139418 1 Cl s
6 0.864089 1 Cl s 4 0.794708 1 Cl s
26 -0.606546 1 Cl dxx 29 -0.606270 1 Cl dyy
31 -0.606270 1 Cl dzz 32 -0.386798 1 Cl dxx
center of mass
--------------
x = -0.06667226 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.740521018294 0.000000000000
0.000000000000 0.000000000000 5.740521018294
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 0.461290 0.230635 0.230635 0.000021
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 2 0 0 -7.819215 -6.676882 -6.676882 5.534549
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -10.532242 -5.266121 -5.266121 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -10.532242 -5.266121 -5.266121 0.000000
Line search:
step= 1.00 grad=-2.4D-12 hess= 4.6D-11 energy= -460.837689 mode=accept
new step= 1.00 predicted energy= -460.837689
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 Cl 17.0000 -0.07116688 0.00000000 0.00000000
2 H 1.0000 1.20984776 0.00000000 0.00000000
Atomic Mass
-----------
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 7.0225686419
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000205768 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 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 : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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.
--- ---------- --------- --------- ---------
Cl 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=Cl1H1 charge=0 mult=1
Time after variat. SCF: 4.8
Time prior to 1st pass: 4.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256854
Stack Space remaining (MW): 62.26 62258812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.8376890252 -4.68D+02 2.82D-08 1.25D-12 5.1
d= 0,ls=0.0,diis 2 -460.8376890252 1.19D-12 1.24D-08 9.05D-13 5.3
Total DFT energy = -460.837689025206
One electron energy = -649.822661205381
Coulomb energy = 210.557583021948
Exchange-Corr. energy = -28.595179483673
Nuclear repulsion energy = 7.022568641901
Numeric. integr. density = 18.000004738014
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015647D+02
MO Center= -7.1D-02, -4.2D-20, -1.0D-19, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653934 1 Cl s 1 0.411633 1 Cl s
Vector 2 Occ=2.000000D+00 E=-9.479731D+00
MO Center= -7.0D-02, 2.2D-17, -2.2D-17, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612574 1 Cl s 3 0.500721 1 Cl s
2 -0.327272 1 Cl s 1 -0.121769 1 Cl s
Vector 3 Occ=2.000000D+00 E=-7.243970D+00
MO Center= -7.2D-02, 2.8D-17, 2.5D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.233346 1 Cl px 10 0.333486 1 Cl px
13 0.053199 1 Cl px
Vector 4 Occ=2.000000D+00 E=-7.234415D+00
MO Center= -7.1D-02, 1.3D-16, -1.7D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.958491 1 Cl pz 8 -0.777116 1 Cl py
12 0.259096 1 Cl pz 11 -0.210068 1 Cl py
15 0.040533 1 Cl pz 14 -0.032863 1 Cl py
Vector 5 Occ=2.000000D+00 E=-7.234415D+00
MO Center= -7.1D-02, -2.0D-16, -1.8D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.958491 1 Cl py 9 0.777116 1 Cl pz
11 0.259096 1 Cl py 12 0.210068 1 Cl pz
14 0.040533 1 Cl py 15 0.032863 1 Cl pz
Vector 6 Occ=2.000000D+00 E=-8.525176D-01
MO Center= 1.7D-01, 6.9D-17, -1.0D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.686267 1 Cl s 4 -0.388427 1 Cl s
6 0.288528 1 Cl s 3 -0.213488 1 Cl s
2 0.104630 1 Cl s 39 0.099624 2 H s
38 0.093914 2 H s 32 0.075611 1 Cl dxx
16 0.064662 1 Cl px 7 -0.052863 1 Cl px
Vector 7 Occ=2.000000D+00 E=-4.801040D-01
MO Center= 1.4D-01, -6.1D-17, -4.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.405887 1 Cl px 7 -0.291190 1 Cl px
39 0.279192 2 H s 13 0.220988 1 Cl px
5 -0.216648 1 Cl s 6 -0.209680 1 Cl s
19 0.181507 1 Cl px 38 0.162971 2 H s
4 0.123205 1 Cl s 40 0.085303 2 H s
Vector 8 Occ=2.000000D+00 E=-3.386582D-01
MO Center= -3.5D-02, 7.4D-16, 1.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.566100 1 Cl py 20 0.356811 1 Cl py
8 -0.350063 1 Cl py 14 0.263935 1 Cl py
11 -0.085940 1 Cl py 46 0.032668 2 H py
33 0.027143 1 Cl dxy
Vector 9 Occ=2.000000D+00 E=-3.386582D-01
MO Center= -3.5D-02, -1.9D-16, 1.1D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.566100 1 Cl pz 21 0.356811 1 Cl pz
9 -0.350063 1 Cl pz 15 0.263935 1 Cl pz
12 -0.085940 1 Cl pz 47 0.032668 2 H pz
34 0.027143 1 Cl dxz
Vector 10 Occ=0.000000D+00 E=-2.634552D-02
MO Center= 1.2D+00, -2.6D-15, -2.9D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.474780 2 H s 22 -0.938823 1 Cl s
40 0.687476 2 H s 6 -0.484076 1 Cl s
23 -0.475085 1 Cl px 19 -0.310670 1 Cl px
16 -0.242160 1 Cl px 5 -0.172332 1 Cl s
39 0.155525 2 H s 7 0.135371 1 Cl px
Vector 11 Occ=0.000000D+00 E= 4.937865D-02
MO Center= 4.4D-01, -5.9D-14, 2.2D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.880013 2 H s 22 -1.002516 1 Cl s
19 -0.965940 1 Cl px 41 -0.784972 2 H s
6 -0.550186 1 Cl s 39 0.288841 2 H s
16 -0.250767 1 Cl px 32 0.193359 1 Cl dxx
5 0.150140 1 Cl s 7 0.143133 1 Cl px
Vector 12 Occ=0.000000D+00 E= 5.951059D-02
MO Center= -5.0D-01, 1.2D-14, -2.3D-14, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.413202 1 Cl s 22 -1.255571 1 Cl s
23 0.934585 1 Cl px 41 0.899696 2 H s
40 -0.438565 2 H s 32 -0.301057 1 Cl dxx
19 -0.249039 1 Cl px 35 -0.197333 1 Cl dyy
37 -0.197333 1 Cl dzz 5 -0.155362 1 Cl s
Vector 13 Occ=0.000000D+00 E= 7.092686D-02
MO Center= -6.5D-02, 5.8D-15, 1.9D-14, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.374603 1 Cl pz 21 -0.626659 1 Cl pz
24 0.420944 1 Cl py 20 -0.191902 1 Cl py
18 -0.124309 1 Cl pz 9 0.111111 1 Cl pz
15 -0.109334 1 Cl pz 17 -0.038067 1 Cl py
8 0.034026 1 Cl py 14 -0.033481 1 Cl py
Vector 14 Occ=0.000000D+00 E= 7.092686D-02
MO Center= -6.5D-02, 4.6D-14, -1.4D-14, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.374603 1 Cl py 20 -0.626659 1 Cl py
25 -0.420944 1 Cl pz 21 0.191902 1 Cl pz
17 -0.124309 1 Cl py 8 0.111111 1 Cl py
14 -0.109334 1 Cl py 18 0.038067 1 Cl pz
9 -0.034026 1 Cl pz 15 0.033481 1 Cl pz
Vector 15 Occ=0.000000D+00 E= 1.185578D-01
MO Center= 1.1D+00, -2.2D-15, -2.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.141732 1 Cl s 41 -4.240472 2 H s
6 -2.623512 1 Cl s 23 2.501249 1 Cl px
19 -0.504934 1 Cl px 35 0.447511 1 Cl dyy
37 0.447511 1 Cl dzz 5 0.428727 1 Cl s
32 0.364274 1 Cl dxx 40 -0.302961 2 H s
Vector 16 Occ=0.000000D+00 E= 3.324183D-01
MO Center= 7.5D-01, -7.8D-16, -5.2D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.496354 2 H s 22 -1.855405 1 Cl s
23 -1.440997 1 Cl px 39 -1.172262 2 H s
6 -0.687498 1 Cl s 35 0.255873 1 Cl dyy
37 0.255873 1 Cl dzz 32 -0.211127 1 Cl dxx
5 0.172273 1 Cl s 41 0.132052 2 H s
Vector 17 Occ=0.000000D+00 E= 3.611836D-01
MO Center= 2.5D-01, 1.9D-16, -1.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.073222 1 Cl dxy 46 0.446270 2 H py
27 0.319076 1 Cl dxy 34 0.188135 1 Cl dxz
20 -0.130765 1 Cl py 17 -0.097619 1 Cl py
47 0.078231 2 H pz 28 0.055934 1 Cl dxz
8 0.027232 1 Cl py
Vector 18 Occ=0.000000D+00 E= 3.611836D-01
MO Center= 2.5D-01, -2.1D-16, 7.4D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.073222 1 Cl dxz 47 0.446270 2 H pz
28 0.319076 1 Cl dxz 33 -0.188135 1 Cl dxy
21 -0.130765 1 Cl pz 18 -0.097619 1 Cl pz
46 -0.078231 2 H py 27 -0.055934 1 Cl dxy
9 0.027232 1 Cl pz
Vector 19 Occ=0.000000D+00 E= 4.297044D-01
MO Center= -8.8D-01, -6.5D-16, 3.7D-15, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.610079 1 Cl px 40 -1.521209 2 H s
6 -1.362259 1 Cl s 23 -1.256130 1 Cl px
32 0.767336 1 Cl dxx 5 0.728627 1 Cl s
16 -0.721553 1 Cl px 41 0.721903 2 H s
35 0.449545 1 Cl dyy 37 0.449545 1 Cl dzz
Vector 20 Occ=0.000000D+00 E= 4.493681D-01
MO Center= -8.4D-02, -8.3D-15, -1.0D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.219441 1 Cl pz 25 -1.291705 1 Cl pz
18 -1.057474 1 Cl pz 20 -0.237918 1 Cl py
9 0.220899 1 Cl pz 24 0.138467 1 Cl py
17 0.113358 1 Cl py 15 -0.103708 1 Cl pz
12 0.041611 1 Cl pz 34 -0.034754 1 Cl dxz
Vector 21 Occ=0.000000D+00 E= 4.493681D-01
MO Center= -8.4D-02, 1.0D-14, -2.1D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.219441 1 Cl py 24 -1.291705 1 Cl py
17 -1.057474 1 Cl py 21 0.237918 1 Cl pz
8 0.220899 1 Cl py 25 -0.138467 1 Cl pz
18 -0.113358 1 Cl pz 14 -0.103708 1 Cl py
11 0.041611 1 Cl py 33 -0.034754 1 Cl dxy
Vector 22 Occ=0.000000D+00 E= 4.521653D-01
MO Center= -7.1D-02, 9.9D-15, 2.2D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.527808 1 Cl dyz 30 0.375203 1 Cl dyz
Vector 23 Occ=0.000000D+00 E= 4.521671D-01
MO Center= -7.1D-02, 2.6D-15, 1.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.763903 1 Cl dyy 37 -0.763903 1 Cl dzz
29 0.187603 1 Cl dyy 31 -0.187603 1 Cl dzz
Vector 24 Occ=0.000000D+00 E= 5.289105D-01
MO Center= 8.1D-01, -1.1D-14, -4.6D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.229403 1 Cl s 5 -4.215576 1 Cl s
22 -3.831888 1 Cl s 41 2.654133 2 H s
32 -2.547367 1 Cl dxx 35 -2.342963 1 Cl dyy
37 -2.342963 1 Cl dzz 40 -1.564109 2 H s
19 1.395857 1 Cl px 23 -1.367274 1 Cl px
Vector 25 Occ=0.000000D+00 E= 7.339147D-01
MO Center= 4.9D-01, -1.6D-16, -1.3D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.736063 1 Cl s 5 -1.579104 1 Cl s
22 -1.558098 1 Cl s 39 -1.445839 2 H s
35 -1.276279 1 Cl dyy 37 -1.276279 1 Cl dzz
19 1.166969 1 Cl px 40 1.134246 2 H s
23 -1.028386 1 Cl px 41 0.692933 2 H s
Vector 26 Occ=0.000000D+00 E= 8.405473D-01
MO Center= 8.2D-01, -2.4D-16, -6.0D-17, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.367034 1 Cl dxy 46 -1.204745 2 H py
20 0.536016 1 Cl py 34 0.361233 1 Cl dxz
47 -0.318349 2 H pz 27 0.274322 1 Cl dxy
24 -0.151500 1 Cl py 21 0.141640 1 Cl pz
17 0.102946 1 Cl py 28 0.072489 1 Cl dxz
Vector 27 Occ=0.000000D+00 E= 8.405473D-01
MO Center= 8.2D-01, -7.0D-17, 2.1D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.367034 1 Cl dxz 47 -1.204745 2 H pz
21 0.536016 1 Cl pz 33 -0.361233 1 Cl dxy
46 0.318349 2 H py 28 0.274322 1 Cl dxz
25 -0.151500 1 Cl pz 20 -0.141640 1 Cl py
18 0.102946 1 Cl pz 27 -0.072489 1 Cl dxy
Vector 28 Occ=0.000000D+00 E= 1.297694D+00
MO Center= 9.3D-01, 1.2D-16, -1.1D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.031881 1 Cl s 45 2.872452 2 H px
39 -2.782623 2 H s 16 2.101260 1 Cl px
40 -1.956300 2 H s 19 1.623904 1 Cl px
32 1.567066 1 Cl dxx 35 -0.739351 1 Cl dyy
37 -0.739351 1 Cl dzz 41 0.731618 2 H s
Vector 29 Occ=0.000000D+00 E= 1.669926D+00
MO Center= -6.7D-02, -1.5D-15, -7.3D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.551842 1 Cl s 32 -4.654246 1 Cl dxx
35 -4.313570 1 Cl dyy 37 -4.313570 1 Cl dzz
22 -2.136642 1 Cl s 4 -1.525763 1 Cl s
41 1.184186 2 H s 5 -0.838644 1 Cl s
29 -0.791843 1 Cl dyy 31 -0.791843 1 Cl dzz
Vector 30 Occ=0.000000D+00 E= 2.228465D+00
MO Center= -8.1D-02, 1.9D-15, -1.1D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -2.097392 1 Cl pz 15 1.964306 1 Cl pz
21 1.175542 1 Cl pz 9 -0.774884 1 Cl pz
25 -0.525542 1 Cl pz 12 -0.255092 1 Cl pz
28 -0.107027 1 Cl dxz 47 0.082435 2 H pz
17 -0.053459 1 Cl py 14 0.050066 1 Cl py
Vector 31 Occ=0.000000D+00 E= 2.228465D+00
MO Center= -8.1D-02, -5.6D-15, -4.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -2.097392 1 Cl py 14 1.964306 1 Cl py
20 1.175542 1 Cl py 8 -0.774884 1 Cl py
24 -0.525542 1 Cl py 11 -0.255092 1 Cl py
27 -0.107027 1 Cl dxy 46 0.082435 2 H py
18 0.053459 1 Cl pz 15 -0.050066 1 Cl pz
Vector 32 Occ=0.000000D+00 E= 2.330505D+00
MO Center= -7.1D-02, -1.8D-15, -5.8D-17, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.911890 1 Cl dyz 36 -1.209092 1 Cl dyz
Vector 33 Occ=0.000000D+00 E= 2.330508D+00
MO Center= -7.1D-02, 6.3D-15, 1.4D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.955945 1 Cl dyy 31 -0.955945 1 Cl dzz
35 -0.604547 1 Cl dyy 37 0.604547 1 Cl dzz
Vector 34 Occ=0.000000D+00 E= 2.379949D+00
MO Center= -1.9D-01, -1.0D-15, -7.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.716384 1 Cl px 6 -1.530671 1 Cl s
13 -1.163214 1 Cl px 26 0.903123 1 Cl dxx
19 -0.859899 1 Cl px 35 0.814218 1 Cl dyy
37 0.814218 1 Cl dzz 39 -0.721830 2 H s
45 0.683379 2 H px 5 0.631714 1 Cl s
Vector 35 Occ=0.000000D+00 E= 2.398399D+00
MO Center= -7.2D-02, -3.2D-16, 3.1D-16, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.498851 1 Cl dxz 27 -1.202527 1 Cl dxy
34 -1.169670 1 Cl dxz 33 0.938426 1 Cl dxy
47 0.236201 2 H pz 46 -0.189504 2 H py
18 -0.134760 1 Cl pz 17 0.108118 1 Cl py
15 0.102516 1 Cl pz 14 -0.082248 1 Cl py
Vector 36 Occ=0.000000D+00 E= 2.398399D+00
MO Center= -7.2D-02, 1.0D-15, 8.1D-16, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.498851 1 Cl dxy 28 1.202527 1 Cl dxz
33 -1.169670 1 Cl dxy 34 -0.938426 1 Cl dxz
46 0.236201 2 H py 47 0.189504 2 H pz
17 -0.134760 1 Cl py 18 -0.108118 1 Cl pz
14 0.102516 1 Cl py 15 0.082248 1 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.459010D+00
MO Center= 1.0D+00, -6.7D-17, 5.6D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.678892 2 H s 6 -3.287190 1 Cl s
38 -1.664700 2 H s 22 1.206480 1 Cl s
40 -1.203352 2 H s 45 -1.012986 2 H px
19 -0.996135 1 Cl px 35 0.925361 1 Cl dyy
37 0.925361 1 Cl dzz 23 0.877877 1 Cl px
Vector 38 Occ=0.000000D+00 E= 2.569413D+00
MO Center= 1.6D-01, 4.4D-16, -4.7D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.510772 1 Cl px 39 -2.760966 2 H s
32 2.186521 1 Cl dxx 13 -1.922410 1 Cl px
45 1.492678 2 H px 7 0.630288 1 Cl px
26 -0.618360 1 Cl dxx 6 0.606311 1 Cl s
29 0.356924 1 Cl dyy 31 0.356924 1 Cl dzz
Vector 39 Occ=0.000000D+00 E= 3.666903D+00
MO Center= 1.2D+00, -2.7D-17, 2.0D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.234923 2 H pz 47 -0.806071 2 H pz
21 0.270240 1 Cl pz 34 0.235157 1 Cl dxz
43 -0.143682 2 H py 15 0.105253 1 Cl pz
46 0.093785 2 H py 18 -0.085445 1 Cl pz
28 -0.082299 1 Cl dxz 25 -0.071748 1 Cl pz
Vector 40 Occ=0.000000D+00 E= 3.666903D+00
MO Center= 1.2D+00, 3.1D-16, 4.7D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.234923 2 H py 46 -0.806071 2 H py
20 0.270240 1 Cl py 33 0.235157 1 Cl dxy
44 0.143682 2 H pz 14 0.105253 1 Cl py
47 -0.093785 2 H pz 17 -0.085445 1 Cl py
27 -0.082299 1 Cl dxy 24 -0.071748 1 Cl py
Vector 41 Occ=0.000000D+00 E= 3.832145D+00
MO Center= 1.1D+00, -2.4D-17, -1.2D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.094866 1 Cl s 5 1.316512 1 Cl s
35 -1.294463 1 Cl dyy 37 -1.294463 1 Cl dzz
42 -1.206765 2 H px 32 -1.068126 1 Cl dxx
45 1.055235 2 H px 26 -1.024155 1 Cl dxx
40 -1.022878 2 H s 4 -0.880774 1 Cl s
Vector 42 Occ=0.000000D+00 E= 4.496790D+00
MO Center= -1.4D-02, 4.7D-17, -1.6D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.093599 1 Cl s 5 7.299986 1 Cl s
32 -3.671556 1 Cl dxx 35 -3.600481 1 Cl dyy
37 -3.600481 1 Cl dzz 4 -3.561082 1 Cl s
29 -3.123855 1 Cl dyy 31 -3.123855 1 Cl dzz
26 -3.034354 1 Cl dxx 22 -1.191213 1 Cl s
Vector 43 Occ=0.000000D+00 E= 1.427327D+01
MO Center= -7.0D-02, -2.2D-17, -5.2D-17, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.078649 1 Cl s 6 3.839742 1 Cl s
3 -3.141454 1 Cl s 26 -2.555654 1 Cl dxx
29 -2.555768 1 Cl dyy 31 -2.555768 1 Cl dzz
32 -1.731808 1 Cl dxx 35 -1.736778 1 Cl dyy
37 -1.736778 1 Cl dzz 4 1.410588 1 Cl s
Vector 44 Occ=0.000000D+00 E= 2.575323D+01
MO Center= -7.0D-02, -2.3D-17, 1.1D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.424439 1 Cl pz 9 3.389581 1 Cl pz
15 -2.399662 1 Cl pz 18 1.236437 1 Cl pz
21 -0.561164 1 Cl pz 11 -0.290587 1 Cl py
8 -0.287629 1 Cl py 25 0.249608 1 Cl pz
14 0.203628 1 Cl py 17 -0.104920 1 Cl py
Vector 45 Occ=0.000000D+00 E= 2.575323D+01
MO Center= -7.0D-02, 8.2D-17, 6.6D-18, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.424439 1 Cl py 8 3.389581 1 Cl py
14 -2.399662 1 Cl py 17 1.236437 1 Cl py
20 -0.561164 1 Cl py 12 0.290587 1 Cl pz
9 0.287629 1 Cl pz 24 0.249608 1 Cl py
15 -0.203628 1 Cl pz 18 0.104920 1 Cl pz
Vector 46 Occ=0.000000D+00 E= 2.663193D+01
MO Center= -6.1D-02, -1.5D-18, 2.3D-17, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.512923 1 Cl px 10 3.519673 1 Cl px
13 -2.661673 1 Cl px 16 1.971815 1 Cl px
39 -0.847834 2 H s 32 0.751748 1 Cl dxx
45 0.611637 2 H px 19 -0.429273 1 Cl px
6 -0.351673 1 Cl s 23 0.261504 1 Cl px
Vector 47 Occ=0.000000D+00 E= 2.210571D+02
MO Center= -7.1D-02, 2.7D-18, 1.6D-18, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.978534 1 Cl s 3 -1.763825 1 Cl s
1 -1.555178 1 Cl s 5 1.139418 1 Cl s
6 0.864089 1 Cl s 4 0.794708 1 Cl s
26 -0.606546 1 Cl dxx 29 -0.606270 1 Cl dyy
31 -0.606270 1 Cl dzz 32 -0.386798 1 Cl dxx
center of mass
--------------
x = -0.06667226 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.740521018294 0.000000000000
0.000000000000 0.000000000000 5.740521018294
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 0.461291 0.230635 0.230635 0.000021
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -7.819217 -6.676883 -6.676883 5.534549
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -10.532243 -5.266122 -5.266122 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -10.532243 -5.266122 -5.266122 0.000000
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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.
--- ---------- --------- --------- ---------
Cl 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=Cl1H1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 0.000000 0.000000 0.000000 -0.000000 0.000000
2 H 2.286281 0.000000 0.000000 -0.000000 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.25 |
----------------------------------------
| WALL | 0.00 | 0.25 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -460.83768903 -1.5D-10 0.00000 0.00000 0.00000 0.00000 6.0
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 1.28101 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -460.83768903 -1.5D-10 0.00000 0.00000 0.00000 0.00000 6.0
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 1.28101 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.07116688 0.00000000 0.00000000
2 H 1.0000 1.20984776 0.00000000 0.00000000
Atomic Mass
-----------
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 7.0225686419
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000205768 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 1.28101 -0.00000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 Cl | 2.42077 | 1.28101
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 5.8s wall: 5.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 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 : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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.
--- ---------- --------- --------- ---------
Cl 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=Cl1H1 charge=0 mult=1
Time after variat. SCF: 6.3
Time prior to 1st pass: 6.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256854
Stack Space remaining (MW): 62.26 62258812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -460.8376890252 -4.68D+02 4.95D-10 3.38D-16 6.6
d= 0,ls=0.0,diis 2 -460.8376890252 -6.25D-13 2.51D-10 2.55D-16 6.8
Total DFT energy = -460.837689025209
One electron energy = -649.822664518810
Coulomb energy = 210.557586602178
Exchange-Corr. energy = -28.595179750477
Nuclear repulsion energy = 7.022568641901
Numeric. integr. density = 18.000004738014
Total iterative time = 0.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015647D+02
MO Center= -7.1D-02, -7.7D-20, -4.2D-20, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653934 1 Cl s 1 0.411633 1 Cl s
Vector 2 Occ=2.000000D+00 E=-9.479731D+00
MO Center= -7.0D-02, -2.7D-16, 4.6D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612574 1 Cl s 3 0.500721 1 Cl s
2 -0.327272 1 Cl s 1 -0.121769 1 Cl s
Vector 3 Occ=2.000000D+00 E=-7.243970D+00
MO Center= -7.2D-02, -1.4D-16, -1.1D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.233346 1 Cl px 10 0.333486 1 Cl px
13 0.053199 1 Cl px
Vector 4 Occ=2.000000D+00 E=-7.234415D+00
MO Center= -7.1D-02, 4.0D-16, 1.1D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.233045 1 Cl py 11 0.333313 1 Cl py
14 0.052144 1 Cl py 9 0.047055 1 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.234415D+00
MO Center= -7.1D-02, 7.2D-18, -4.0D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233045 1 Cl pz 12 0.333313 1 Cl pz
15 0.052144 1 Cl pz 8 -0.047055 1 Cl py
Vector 6 Occ=2.000000D+00 E=-8.525176D-01
MO Center= 1.7D-01, 1.5D-16, 5.0D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.686267 1 Cl s 4 -0.388427 1 Cl s
6 0.288528 1 Cl s 3 -0.213488 1 Cl s
2 0.104630 1 Cl s 39 0.099624 2 H s
38 0.093914 2 H s 32 0.075611 1 Cl dxx
16 0.064662 1 Cl px 7 -0.052863 1 Cl px
Vector 7 Occ=2.000000D+00 E=-4.801040D-01
MO Center= 1.4D-01, 5.0D-16, -2.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.405887 1 Cl px 7 -0.291190 1 Cl px
39 0.279192 2 H s 13 0.220988 1 Cl px
5 -0.216648 1 Cl s 6 -0.209680 1 Cl s
19 0.181507 1 Cl px 38 0.162971 2 H s
4 0.123205 1 Cl s 40 0.085303 2 H s
Vector 8 Occ=2.000000D+00 E=-3.386582D-01
MO Center= -3.5D-02, 3.7D-16, -2.5D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.532808 1 Cl py 20 0.335827 1 Cl py
8 -0.329476 1 Cl py 14 0.248413 1 Cl py
18 -0.191518 1 Cl pz 21 -0.120714 1 Cl pz
9 0.118431 1 Cl pz 15 -0.089292 1 Cl pz
11 -0.080886 1 Cl py 46 0.030747 2 H py
Vector 9 Occ=2.000000D+00 E=-3.386582D-01
MO Center= -3.5D-02, -2.9D-16, -6.2D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.532808 1 Cl pz 21 0.335827 1 Cl pz
9 -0.329476 1 Cl pz 15 0.248413 1 Cl pz
17 0.191518 1 Cl py 20 0.120714 1 Cl py
8 -0.118431 1 Cl py 14 0.089292 1 Cl py
12 -0.080886 1 Cl pz 47 0.030747 2 H pz
Vector 10 Occ=0.000000D+00 E=-2.634552D-02
MO Center= 1.2D+00, 4.8D-15, 9.3D-15, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.474780 2 H s 22 -0.938823 1 Cl s
40 0.687476 2 H s 6 -0.484076 1 Cl s
23 -0.475085 1 Cl px 19 -0.310670 1 Cl px
16 -0.242160 1 Cl px 5 -0.172332 1 Cl s
39 0.155525 2 H s 7 0.135371 1 Cl px
Vector 11 Occ=0.000000D+00 E= 4.937865D-02
MO Center= 4.4D-01, 1.9D-15, 1.9D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.880013 2 H s 22 -1.002516 1 Cl s
19 -0.965940 1 Cl px 41 -0.784972 2 H s
6 -0.550186 1 Cl s 39 0.288841 2 H s
16 -0.250767 1 Cl px 32 0.193359 1 Cl dxx
5 0.150140 1 Cl s 7 0.143133 1 Cl px
Vector 12 Occ=0.000000D+00 E= 5.951059D-02
MO Center= -5.0D-01, 9.7D-15, 2.5D-14, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.413202 1 Cl s 22 -1.255571 1 Cl s
23 0.934585 1 Cl px 41 0.899696 2 H s
40 -0.438565 2 H s 32 -0.301057 1 Cl dxx
19 -0.249039 1 Cl px 35 -0.197333 1 Cl dyy
37 -0.197333 1 Cl dzz 5 -0.155362 1 Cl s
Vector 13 Occ=0.000000D+00 E= 7.092686D-02
MO Center= -6.5D-02, 2.4D-15, -5.4D-14, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.436197 1 Cl pz 21 -0.654738 1 Cl pz
18 -0.129879 1 Cl pz 9 0.116090 1 Cl pz
15 -0.114234 1 Cl pz 24 -0.063765 1 Cl py
12 0.030534 1 Cl pz 20 0.029069 1 Cl py
Vector 14 Occ=0.000000D+00 E= 7.092686D-02
MO Center= -6.5D-02, -1.8D-14, -7.9D-16, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.436197 1 Cl py 20 -0.654738 1 Cl py
17 -0.129879 1 Cl py 8 0.116090 1 Cl py
14 -0.114234 1 Cl py 25 0.063765 1 Cl pz
11 0.030534 1 Cl py 21 -0.029069 1 Cl pz
Vector 15 Occ=0.000000D+00 E= 1.185578D-01
MO Center= 1.1D+00, -3.1D-16, 2.1D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.141732 1 Cl s 41 -4.240472 2 H s
6 -2.623512 1 Cl s 23 2.501249 1 Cl px
19 -0.504934 1 Cl px 35 0.447511 1 Cl dyy
37 0.447511 1 Cl dzz 5 0.428727 1 Cl s
32 0.364274 1 Cl dxx 40 -0.302961 2 H s
Vector 16 Occ=0.000000D+00 E= 3.324183D-01
MO Center= 7.5D-01, 2.3D-15, -9.9D-16, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.496354 2 H s 22 -1.855405 1 Cl s
23 -1.440997 1 Cl px 39 -1.172262 2 H s
6 -0.687498 1 Cl s 35 0.255873 1 Cl dyy
37 0.255873 1 Cl dzz 32 -0.211127 1 Cl dxx
5 0.172273 1 Cl s 41 0.132052 2 H s
Vector 17 Occ=0.000000D+00 E= 3.611836D-01
MO Center= 2.5D-01, -6.0D-17, 6.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.076324 1 Cl dxz 47 0.447560 2 H pz
28 0.319998 1 Cl dxz 33 0.169488 1 Cl dxy
21 -0.131143 1 Cl pz 18 -0.097901 1 Cl pz
46 0.070477 2 H py 27 0.050390 1 Cl dxy
9 0.027311 1 Cl pz
Vector 18 Occ=0.000000D+00 E= 3.611836D-01
MO Center= 2.5D-01, -1.6D-15, 3.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.076324 1 Cl dxy 46 0.447560 2 H py
27 0.319998 1 Cl dxy 34 -0.169488 1 Cl dxz
20 -0.131143 1 Cl py 17 -0.097901 1 Cl py
47 -0.070477 2 H pz 28 -0.050390 1 Cl dxz
8 0.027311 1 Cl py
Vector 19 Occ=0.000000D+00 E= 4.297044D-01
MO Center= -8.8D-01, -9.2D-15, -1.7D-14, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.610079 1 Cl px 40 -1.521209 2 H s
6 -1.362259 1 Cl s 23 -1.256130 1 Cl px
32 0.767336 1 Cl dxx 5 0.728627 1 Cl s
16 -0.721553 1 Cl px 41 0.721903 2 H s
35 0.449545 1 Cl dyy 37 0.449545 1 Cl dzz
Vector 20 Occ=0.000000D+00 E= 4.493681D-01
MO Center= -8.4D-02, 1.2D-14, -2.5D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.228895 1 Cl py 24 -1.297207 1 Cl py
17 -1.061979 1 Cl py 8 0.221840 1 Cl py
21 -0.120625 1 Cl pz 14 -0.104149 1 Cl py
25 0.070203 1 Cl pz 18 0.057473 1 Cl pz
11 0.041789 1 Cl py 33 -0.034902 1 Cl dxy
Vector 21 Occ=0.000000D+00 E= 4.493681D-01
MO Center= -8.4D-02, -2.8D-14, 5.2D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.228895 1 Cl pz 25 -1.297207 1 Cl pz
18 -1.061979 1 Cl pz 9 0.221840 1 Cl pz
20 0.120625 1 Cl py 15 -0.104149 1 Cl pz
24 -0.070203 1 Cl py 17 -0.057473 1 Cl py
12 0.041789 1 Cl pz 34 -0.034902 1 Cl dxz
Vector 22 Occ=0.000000D+00 E= 4.521653D-01
MO Center= -7.1D-02, 2.6D-14, 2.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.527808 1 Cl dyz 30 0.375203 1 Cl dyz
Vector 23 Occ=0.000000D+00 E= 4.521671D-01
MO Center= -7.1D-02, -4.0D-16, -3.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.763903 1 Cl dyy 37 -0.763903 1 Cl dzz
29 0.187603 1 Cl dyy 31 -0.187603 1 Cl dzz
Vector 24 Occ=0.000000D+00 E= 5.289105D-01
MO Center= 8.1D-01, -2.3D-15, -2.3D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.229403 1 Cl s 5 -4.215576 1 Cl s
22 -3.831888 1 Cl s 41 2.654133 2 H s
32 -2.547367 1 Cl dxx 35 -2.342963 1 Cl dyy
37 -2.342963 1 Cl dzz 40 -1.564109 2 H s
19 1.395857 1 Cl px 23 -1.367274 1 Cl px
Vector 25 Occ=0.000000D+00 E= 7.339147D-01
MO Center= 4.9D-01, 1.2D-15, 5.7D-16, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.736063 1 Cl s 5 -1.579104 1 Cl s
22 -1.558098 1 Cl s 39 -1.445839 2 H s
35 -1.276279 1 Cl dyy 37 -1.276279 1 Cl dzz
19 1.166969 1 Cl px 40 1.134246 2 H s
23 -1.028386 1 Cl px 41 0.692933 2 H s
Vector 26 Occ=0.000000D+00 E= 8.405473D-01
MO Center= 8.2D-01, 3.6D-16, -1.0D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.375859 1 Cl dxy 46 -1.212522 2 H py
20 0.539477 1 Cl py 34 -0.326011 1 Cl dxz
47 0.287308 2 H pz 27 0.276093 1 Cl dxy
24 -0.152478 1 Cl py 21 -0.127829 1 Cl pz
17 0.103611 1 Cl py 28 -0.065421 1 Cl dxz
Vector 27 Occ=0.000000D+00 E= 8.405473D-01
MO Center= 8.2D-01, 5.5D-17, 7.9D-17, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.375859 1 Cl dxz 47 -1.212522 2 H pz
21 0.539477 1 Cl pz 33 0.326011 1 Cl dxy
46 -0.287308 2 H py 28 0.276093 1 Cl dxz
25 -0.152478 1 Cl pz 20 0.127829 1 Cl py
18 0.103611 1 Cl pz 27 0.065421 1 Cl dxy
Vector 28 Occ=0.000000D+00 E= 1.297694D+00
MO Center= 9.3D-01, -7.6D-17, -7.7D-17, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.031881 1 Cl s 45 2.872452 2 H px
39 -2.782623 2 H s 16 2.101260 1 Cl px
40 -1.956300 2 H s 19 1.623904 1 Cl px
32 1.567066 1 Cl dxx 35 -0.739351 1 Cl dyy
37 -0.739351 1 Cl dzz 41 0.731618 2 H s
Vector 29 Occ=0.000000D+00 E= 1.669926D+00
MO Center= -6.7D-02, -1.1D-15, -2.9D-15, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.551842 1 Cl s 32 -4.654246 1 Cl dxx
35 -4.313570 1 Cl dyy 37 -4.313570 1 Cl dzz
22 -2.136642 1 Cl s 4 -1.525763 1 Cl s
41 1.184186 2 H s 5 -0.838644 1 Cl s
29 -0.791843 1 Cl dyy 31 -0.791843 1 Cl dzz
Vector 30 Occ=0.000000D+00 E= 2.228465D+00
MO Center= -8.1D-02, 4.7D-15, 2.7D-17, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -2.097051 1 Cl py 14 1.963986 1 Cl py
20 1.175351 1 Cl py 8 -0.774758 1 Cl py
24 -0.525457 1 Cl py 11 -0.255051 1 Cl py
27 -0.107009 1 Cl dxy 46 0.082421 2 H py
18 0.065493 1 Cl pz 15 -0.061337 1 Cl pz
Vector 31 Occ=0.000000D+00 E= 2.228465D+00
MO Center= -8.1D-02, 8.9D-16, 3.5D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -2.097051 1 Cl pz 15 1.963986 1 Cl pz
21 1.175351 1 Cl pz 9 -0.774758 1 Cl pz
25 -0.525457 1 Cl pz 12 -0.255051 1 Cl pz
28 -0.107009 1 Cl dxz 47 0.082421 2 H pz
17 -0.065493 1 Cl py 14 0.061337 1 Cl py
Vector 32 Occ=0.000000D+00 E= 2.330505D+00
MO Center= -7.1D-02, -9.3D-16, -9.8D-17, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.911890 1 Cl dyz 36 -1.209092 1 Cl dyz
Vector 33 Occ=0.000000D+00 E= 2.330508D+00
MO Center= -7.1D-02, -3.0D-15, -2.3D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.955945 1 Cl dyy 31 -0.955945 1 Cl dzz
35 -0.604547 1 Cl dyy 37 0.604547 1 Cl dzz
Vector 34 Occ=0.000000D+00 E= 2.379949D+00
MO Center= -1.9D-01, 2.3D-15, -1.2D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.716384 1 Cl px 6 -1.530671 1 Cl s
13 -1.163214 1 Cl px 26 0.903123 1 Cl dxx
19 -0.859899 1 Cl px 35 0.814218 1 Cl dyy
37 0.814218 1 Cl dzz 39 -0.721830 2 H s
45 0.683379 2 H px 5 0.631714 1 Cl s
Vector 35 Occ=0.000000D+00 E= 2.398399D+00
MO Center= -7.2D-02, -2.1D-15, 1.3D-15, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.724434 1 Cl dxy 33 -1.345710 1 Cl dxy
28 -0.847912 1 Cl dxz 34 0.661692 1 Cl dxz
46 0.271750 2 H py 17 -0.155042 1 Cl py
47 -0.133620 2 H pz 14 0.117945 1 Cl py
18 0.076235 1 Cl pz 15 -0.057994 1 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.398399D+00
MO Center= -7.2D-02, 2.7D-16, 5.8D-16, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.724434 1 Cl dxz 34 -1.345710 1 Cl dxz
27 0.847912 1 Cl dxy 33 -0.661692 1 Cl dxy
47 0.271750 2 H pz 18 -0.155042 1 Cl pz
46 0.133620 2 H py 15 0.117945 1 Cl pz
17 -0.076235 1 Cl py 14 0.057994 1 Cl py
Vector 37 Occ=0.000000D+00 E= 2.459010D+00
MO Center= 1.0D+00, -6.0D-16, 3.1D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.678892 2 H s 6 -3.287190 1 Cl s
38 -1.664700 2 H s 22 1.206480 1 Cl s
40 -1.203352 2 H s 45 -1.012986 2 H px
19 -0.996135 1 Cl px 35 0.925361 1 Cl dyy
37 0.925361 1 Cl dzz 23 0.877877 1 Cl px
Vector 38 Occ=0.000000D+00 E= 2.569413D+00
MO Center= 1.6D-01, -6.7D-16, 1.6D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.510772 1 Cl px 39 -2.760966 2 H s
32 2.186521 1 Cl dxx 13 -1.922410 1 Cl px
45 1.492678 2 H px 7 0.630288 1 Cl px
26 -0.618360 1 Cl dxx 6 0.606311 1 Cl s
29 0.356924 1 Cl dyy 31 0.356924 1 Cl dzz
Vector 39 Occ=0.000000D+00 E= 3.666903D+00
MO Center= 1.2D+00, 1.8D-16, -2.4D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.986407 2 H pz 43 -0.756756 2 H py
47 -0.643857 2 H pz 46 0.493958 2 H py
21 0.215857 1 Cl pz 34 0.187834 1 Cl dxz
20 -0.165602 1 Cl py 33 -0.144103 1 Cl dxy
15 0.084071 1 Cl pz 18 -0.068250 1 Cl pz
Vector 40 Occ=0.000000D+00 E= 3.666903D+00
MO Center= 1.2D+00, -4.8D-17, -5.1D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.986407 2 H py 44 0.756756 2 H pz
46 -0.643857 2 H py 47 -0.493958 2 H pz
20 0.215857 1 Cl py 33 0.187834 1 Cl dxy
21 0.165602 1 Cl pz 34 0.144103 1 Cl dxz
14 0.084071 1 Cl py 17 -0.068250 1 Cl py
Vector 41 Occ=0.000000D+00 E= 3.832145D+00
MO Center= 1.1D+00, 1.6D-17, 1.8D-17, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.094866 1 Cl s 5 1.316512 1 Cl s
35 -1.294463 1 Cl dyy 37 -1.294463 1 Cl dzz
42 -1.206765 2 H px 32 -1.068126 1 Cl dxx
45 1.055235 2 H px 26 -1.024155 1 Cl dxx
40 -1.022878 2 H s 4 -0.880774 1 Cl s
Vector 42 Occ=0.000000D+00 E= 4.496790D+00
MO Center= -1.4D-02, -1.2D-16, 1.4D-18, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.093599 1 Cl s 5 7.299986 1 Cl s
32 -3.671556 1 Cl dxx 35 -3.600481 1 Cl dyy
37 -3.600481 1 Cl dzz 4 -3.561082 1 Cl s
29 -3.123855 1 Cl dyy 31 -3.123855 1 Cl dzz
26 -3.034354 1 Cl dxx 22 -1.191213 1 Cl s
Vector 43 Occ=0.000000D+00 E= 1.427327D+01
MO Center= -7.0D-02, -7.5D-17, 2.6D-17, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.078649 1 Cl s 6 3.839742 1 Cl s
3 -3.141454 1 Cl s 26 -2.555654 1 Cl dxx
29 -2.555768 1 Cl dyy 31 -2.555768 1 Cl dzz
32 -1.731808 1 Cl dxx 35 -1.736778 1 Cl dyy
37 -1.736778 1 Cl dzz 4 1.410588 1 Cl s
Vector 44 Occ=0.000000D+00 E= 2.575323D+01
MO Center= -7.0D-02, 6.7D-17, -2.6D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.270348 1 Cl pz 9 3.237058 1 Cl pz
15 -2.291683 1 Cl pz 18 1.180800 1 Cl pz
11 -1.056431 1 Cl py 8 -1.045678 1 Cl py
14 0.740290 1 Cl py 21 -0.535913 1 Cl pz
17 -0.381438 1 Cl py 25 0.238376 1 Cl pz
Vector 45 Occ=0.000000D+00 E= 2.575323D+01
MO Center= -7.0D-02, 3.6D-16, 9.9D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.270348 1 Cl py 8 3.237058 1 Cl py
14 -2.291683 1 Cl py 17 1.180800 1 Cl py
12 1.056431 1 Cl pz 9 1.045678 1 Cl pz
15 -0.740290 1 Cl pz 20 -0.535913 1 Cl py
18 0.381438 1 Cl pz 24 0.238376 1 Cl py
Vector 46 Occ=0.000000D+00 E= 2.663193D+01
MO Center= -6.1D-02, -8.5D-18, 5.4D-18, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.512923 1 Cl px 10 3.519673 1 Cl px
13 -2.661673 1 Cl px 16 1.971815 1 Cl px
39 -0.847834 2 H s 32 0.751748 1 Cl dxx
45 0.611637 2 H px 19 -0.429273 1 Cl px
6 -0.351673 1 Cl s 23 0.261504 1 Cl px
Vector 47 Occ=0.000000D+00 E= 2.210571D+02
MO Center= -7.1D-02, 1.3D-18, 1.4D-18, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.978534 1 Cl s 3 -1.763825 1 Cl s
1 -1.555178 1 Cl s 5 1.139418 1 Cl s
6 0.864089 1 Cl s 4 0.794708 1 Cl s
26 -0.606546 1 Cl dxx 29 -0.606270 1 Cl dyy
31 -0.606270 1 Cl dzz 32 -0.386798 1 Cl dxx
center of mass
--------------
x = -0.06667226 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.740521018294 0.000000000000
0.000000000000 0.000000000000 5.740521018294
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 0.461291 0.230635 0.230635 0.000021
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -7.819217 -6.676883 -6.676883 5.534549
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -10.532243 -5.266122 -5.266122 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -10.532243 -5.266122 -5.266122 0.000000
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-136105.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 7.0 date: Sat Jan 1 11:40:12 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 7.2
Time prior to 1st pass: 7.2
Total DFT energy = -460.837672952617
One electron energy = -649.877141386449
Coulomb energy = 210.584770518970
Exchange-Corr. energy = -28.597000749338
Nuclear repulsion energy = 7.051698664201
Numeric. integr. density = 18.000004159106
Total iterative time = 0.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.124486 0.000000 0.000000 0.003233 0.000000 -0.000000
2 H 2.286281 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 8.8 date: Sat Jan 1 11:40:14 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 9.0
Time prior to 1st pass: 9.0
Total DFT energy = -460.837673268497
One electron energy = -649.768610575560
Coulomb energy = 210.530635341524
Exchange-Corr. energy = -28.593376331714
Nuclear repulsion energy = 6.993678297252
Numeric. integr. density = 18.000005111608
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.144486 0.000000 0.000000 -0.003137 -0.000000 -0.000000
2 H 2.286281 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 10.7 date: Sat Jan 1 11:40:15 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 10.9
Time prior to 1st pass: 10.9
Total DFT energy = -460.837689013059
One electron energy = -649.822569387510
Coulomb energy = 210.557548945925
Exchange-Corr. energy = -28.595177295750
Nuclear repulsion energy = 7.022508724277
Numeric. integr. density = 18.000004743182
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 0.010000 0.000000 -0.000006 0.000002 0.000000
2 H 2.286281 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 12.3 date: Sat Jan 1 11:40:17 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 12.5
Time prior to 1st pass: 12.5
Total DFT energy = -460.837689013060
One electron energy = -649.822569387511
Coulomb energy = 210.557548945924
Exchange-Corr. energy = -28.595177295750
Nuclear repulsion energy = 7.022508724277
Numeric. integr. density = 18.000004743182
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 -0.010000 0.000000 -0.000006 -0.000002 -0.000000
2 H 2.286281 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 13.9 date: Sat Jan 1 11:40:19 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 14.1
Time prior to 1st pass: 14.1
Total DFT energy = -460.837689013060
One electron energy = -649.822569387511
Coulomb energy = 210.557548945925
Exchange-Corr. energy = -28.595177295750
Nuclear repulsion energy = 7.022508724277
Numeric. integr. density = 18.000004743182
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 0.000000 0.010000 -0.000006 0.000000 0.000002
2 H 2.286281 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 15.5 date: Sat Jan 1 11:40:20 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 15.7
Time prior to 1st pass: 15.7
Total DFT energy = -460.837689013061
One electron energy = -649.822569387511
Coulomb energy = 210.557548945924
Exchange-Corr. energy = -28.595177295750
Nuclear repulsion energy = 7.022508724277
Numeric. integr. density = 18.000004743182
Total iterative time = 0.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 0.000000 -0.010000 -0.000006 -0.000000 -0.000002
2 H 2.286281 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 17.2 date: Sat Jan 1 11:40:22 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 17.4
Time prior to 1st pass: 17.4
Total DFT energy = -460.837673268341
One electron energy = -649.768610575520
Coulomb energy = 210.530635341634
Exchange-Corr. energy = -28.593376331708
Nuclear repulsion energy = 6.993678297252
Numeric. integr. density = 18.000005111608
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 0.000000 0.000000 -0.003137 -0.000000 -0.000000
2 H 2.296281 0.000000 0.000000 0.003137 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 19.0 date: Sat Jan 1 11:40:24 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 19.2
Time prior to 1st pass: 19.2
Total DFT energy = -460.837672952420
One electron energy = -649.877141386360
Coulomb energy = 210.584770519065
Exchange-Corr. energy = -28.597000749326
Nuclear repulsion energy = 7.051698664201
Numeric. integr. density = 18.000004159106
Total iterative time = 1.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 0.000000 0.000000 0.003233 -0.000000 0.000000
2 H 2.276281 0.000000 0.000000 -0.003233 0.000000 -0.000000
atom: 2 xyz: 2(+) wall time: 20.9 date: Sat Jan 1 11:40:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 21.1
Time prior to 1st pass: 21.1
Total DFT energy = -460.837689013053
One electron energy = -649.822569387414
Coulomb energy = 210.557548945835
Exchange-Corr. energy = -28.595177295751
Nuclear repulsion energy = 7.022508724277
Numeric. integr. density = 18.000004743182
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 0.000000 0.000000 -0.000006 -0.000002 0.000000
2 H 2.286281 0.010000 0.000000 0.000006 0.000002 -0.000000
atom: 2 xyz: 2(-) wall time: 22.4 date: Sat Jan 1 11:40:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 22.7
Time prior to 1st pass: 22.7
Total DFT energy = -460.837689013053
One electron energy = -649.822569387414
Coulomb energy = 210.557548945835
Exchange-Corr. energy = -28.595177295751
Nuclear repulsion energy = 7.022508724277
Numeric. integr. density = 18.000004743182
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 0.000000 0.000000 -0.000006 0.000002 -0.000000
2 H 2.286281 -0.010000 0.000000 0.000006 -0.000002 0.000000
atom: 2 xyz: 3(+) wall time: 24.0 date: Sat Jan 1 11:40:29 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 24.3
Time prior to 1st pass: 24.3
Total DFT energy = -460.837689013054
One electron energy = -649.822569387415
Coulomb energy = 210.557548945835
Exchange-Corr. energy = -28.595177295751
Nuclear repulsion energy = 7.022508724277
Numeric. integr. density = 18.000004743182
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 0.000000 0.000000 -0.000006 0.000000 -0.000002
2 H 2.286281 0.000000 0.010000 0.000006 -0.000000 0.000002
atom: 2 xyz: 3(-) wall time: 25.6 date: Sat Jan 1 11:40:30 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 25.8
Time prior to 1st pass: 25.9
Total DFT energy = -460.837689013053
One electron energy = -649.822569387415
Coulomb energy = 210.557548945836
Exchange-Corr. energy = -28.595177295751
Nuclear repulsion energy = 7.022508724277
Numeric. integr. density = 18.000004743182
Total iterative time = 0.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.134486 0.000000 0.000000 -0.000006 0.000000 0.000002
2 H 2.286281 0.000000 -0.010000 0.000006 -0.000000 -0.000002
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6
1 0.3185 0.0000 0.0000 -0.3185 -0.0000 -0.0000
2 0.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000
3 0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0002
4 -0.3185 -0.0000 -0.0000 0.3185 0.0000 0.0000
5 -0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000
6 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0002
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.2030 [ -0.9749]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = 0.2030 [ 0.9749]
d_dipole_x/ = -0.0000 [ -0.0000]
d_dipole_x/ = 0.0000 [ 0.0000]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = -0.1949 [ -0.9359]
d_dipole_y/ = 0.0000 [ 0.0000]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 0.1949 [ 0.9359]
d_dipole_y/ = -0.0000 [ -0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.0000 [ 0.0000]
d_dipole_z/ = -0.1949 [ -0.9359]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = 0.1949 [ 0.9359]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-136105.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-136105.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-136105.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
--------------------------------------------------------------------------
Cl 1 -1.3448589D-01 0.0000000D+00 0.0000000D+00 3.4968850D+01
H 2 2.2862808D+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 9.10698D+00
2 2.91974D-06 4.73297D-03
3 2.91975D-06 6.97080D-13 4.73297D-03
4 -5.36442D+01 -2.86254D-07 -2.86256D-07 3.15988D+02
5 -3.41110D-05 -2.78793D-02 1.54616D-12 1.01308D-04 1.64221D-01
6 -3.41108D-05 -3.99159D-12 -2.78793D-02 1.01308D-04 7.20232D-12 1.64221D-01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -0.01 0.00 0.00 66.82 66.82 2930.96
1 0.16671 0.00019 0.00137 0.00000 0.00002 -0.02830
2 -0.00019 0.16672 -0.00000 -0.01998 0.02005 -0.00000
3 -0.00137 -0.00000 0.16672 0.02005 0.01998 -0.00000
4 0.16671 0.00019 0.00137 0.00000 0.00002 0.98206
5 -0.00009 0.16672 0.00000 0.69330 -0.69554 0.00000
6 -0.00127 -0.00000 0.16672 -0.69554 -0.69330 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.012 || 0.000 0.000 0.000
2 0.001 || -0.000 0.000 0.000
3 0.001 || -0.000 0.000 0.000
4 66.817 || -0.000 -0.668 0.670
5 66.817 || -0.000 0.670 0.668
6 2930.957 || 0.985 0.000 0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.012 || 0.000000 0.000 0.000 0.000
2 0.001 || 0.000000 0.000 0.000 0.000
3 0.001 || 0.000000 0.000 0.000 0.000
4 66.817 || 0.038758 0.894 37.783 19.448
5 66.817 || 0.038758 0.894 37.783 19.448
6 2930.957 || 0.042058 0.970 41.001 21.104
----------------------------------------------------------------------------
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:3.1496D-46
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6
----- ----- ----- ----- -----
1 9.10698D+00
2 -1.89238D-22 0.00000D+00
3 -1.89238D-22 0.00000D+00 0.00000D+00
4 -5.36442D+01 2.26423D-21 2.29906D-21 3.15988D+02
5 5.57349D-21 0.00000D+00 0.00000D+00 -3.93964D-20 0.00000D+00
6 8.91758D-21 0.00000D+00 0.00000D+00 -3.93964D-20 0.00000D+00 0.00000D+00
center of mass
--------------
x = -0.06667226 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.740521018294 0.000000000000
0.000000000000 0.000000000000 5.740521018294
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 10.486884 cm-1 ( 15.087949 K)
C= 10.486884 cm-1 ( 15.087949 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 4.188 kcal/mol ( 0.006674 au)
Thermal correction to Energy = 5.669 kcal/mol ( 0.009033 au)
Thermal correction to Enthalpy = 6.261 kcal/mol ( 0.009977 au)
Total Entropy = 44.567 cal/mol-K
- Translational = 36.654 cal/mol-K (mol. weight = 35.9767)
- Rotational = 7.913 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 4.966 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 0.000 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 2930.96
1 0.16672 0.00000 0.00000 0.00000 0.00000 -0.02830
2 0.00000 0.16911 0.00000 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.16911 0.00000 0.00000 0.00000
4 0.16672 0.00000 0.00000 0.00000 0.00000 0.98206
5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000
6 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.000 -0.000 -0.000
2 0.000 || -0.000 -0.158 0.000
3 0.000 || -0.000 0.000 -0.158
4 0.000 || -0.000 0.932 -0.000
5 0.000 || 0.000 -0.000 0.932
6 2930.957 || 0.985 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000000 0.000 0.000 0.000
2 0.000 || 0.001086 0.025 1.058 0.545
3 0.000 || 0.001086 0.025 1.058 0.545
4 0.000 || 0.037672 0.869 36.725 18.903
5 0.000 || 0.037672 0.869 36.725 18.903
6 2930.957 || 0.042058 0.970 41.001 21.104
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 20.9s wall: 21.1s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=Cl1H1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 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 17.000 1.750
2 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.13448589 0.00000000 0.00000000 1.750
2 2.28628076 0.00000000 0.00000000 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 64, 0 ) 0
number of -cosmo- surface points = 176
molecular surface = 42.302 angstrom**2
molecular volume = 23.014 angstrom**3
G(cav/disp) = 1.072 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 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.
--- ---------- --------- --------- ---------
Cl 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=Cl1H1 charge=0 mult=1
Time after variat. SCF: 27.4
Time prior to 1st pass: 27.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256118
Stack Space remaining (MW): 62.26 62258812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -460.8376890252 -4.68D+02 4.68D-11 5.17D-18 27.7
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 2 -460.8376890252 1.99D-12 5.22D-11 3.36D-18 27.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255382
Stack Space remaining (MW): 62.26 62258812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -460.8427410091 -5.05D-03 1.93D-03 3.07D-03 28.3
d= 0,ls=0.0,diis 2 -460.8436587317 -9.18D-04 6.34D-04 9.03D-04 28.6
d= 0,ls=0.0,diis 3 -460.8437717629 -1.13D-04 1.59D-04 1.20D-04 29.0
d= 0,ls=0.0,diis 4 -460.8437844839 -1.27D-05 3.76D-05 3.96D-06 29.3
d= 0,ls=0.0,diis 5 -460.8437848879 -4.04D-07 8.35D-06 3.74D-07 29.6
Total DFT energy = -460.843784887940
One electron energy = -650.010294611143
Coulomb energy = 210.633712512073
Exchange-Corr. energy = -28.596136005875
Nuclear repulsion energy = 7.022568641901
COSMO energy = 0.106364575104
Numeric. integr. density = 18.000004695871
Total iterative time = 2.2s
COSMO solvation results
-----------------------
gas phase energy = -460.837689025206
sol phase energy = -460.843784887940
(electrostatic) solvation energy = 0.006095862733 ( 3.83 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015657D+02
MO Center= -7.1D-02, 4.9D-20, 6.4D-20, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653934 1 Cl s 1 0.411633 1 Cl s
Vector 2 Occ=2.000000D+00 E=-9.481268D+00
MO Center= -7.0D-02, -1.8D-16, 1.1D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612587 1 Cl s 3 0.500694 1 Cl s
2 -0.327266 1 Cl s 1 -0.121767 1 Cl s
Vector 3 Occ=2.000000D+00 E=-7.244850D+00
MO Center= -7.2D-02, -1.8D-16, 6.6D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.233367 1 Cl px 10 0.333486 1 Cl px
13 0.053145 1 Cl px
Vector 4 Occ=2.000000D+00 E=-7.236261D+00
MO Center= -7.1D-02, 2.2D-17, -6.5D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233780 1 Cl pz 12 0.333513 1 Cl pz
15 0.052243 1 Cl pz
Vector 5 Occ=2.000000D+00 E=-7.236261D+00
MO Center= -7.1D-02, 2.0D-16, -2.8D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.233780 1 Cl py 11 0.333513 1 Cl py
14 0.052243 1 Cl py
Vector 6 Occ=2.000000D+00 E=-8.537021D-01
MO Center= 1.5D-01, 3.0D-17, 7.8D-16, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.686896 1 Cl s 4 -0.390438 1 Cl s
6 0.300552 1 Cl s 3 -0.214630 1 Cl s
2 0.105189 1 Cl s 38 0.091006 2 H s
39 0.090548 2 H s 32 0.072676 1 Cl dxx
16 0.061579 1 Cl px 7 -0.049734 1 Cl px
Vector 7 Occ=2.000000D+00 E=-4.766298D-01
MO Center= 1.2D-01, 5.6D-16, 3.9D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.419130 1 Cl px 7 -0.296781 1 Cl px
39 0.263673 2 H s 13 0.224451 1 Cl px
5 -0.198366 1 Cl s 19 0.195865 1 Cl px
6 -0.191737 1 Cl s 38 0.161894 2 H s
4 0.113059 1 Cl s 10 -0.074289 1 Cl px
Vector 8 Occ=2.000000D+00 E=-3.448617D-01
MO Center= -4.2D-02, -3.2D-16, -2.3D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.552714 1 Cl pz 21 0.358230 1 Cl pz
9 -0.341157 1 Cl pz 15 0.256198 1 Cl pz
17 0.117823 1 Cl py 12 -0.083691 1 Cl pz
20 0.076364 1 Cl py 8 -0.072725 1 Cl py
14 0.054614 1 Cl py
Vector 9 Occ=2.000000D+00 E=-3.448617D-01
MO Center= -4.2D-02, 3.3D-16, 1.2D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.552714 1 Cl py 20 0.358230 1 Cl py
8 -0.341157 1 Cl py 14 0.256198 1 Cl py
18 -0.117823 1 Cl pz 11 -0.083691 1 Cl py
21 -0.076364 1 Cl pz 9 0.072725 1 Cl pz
15 -0.054614 1 Cl pz
Vector 10 Occ=0.000000D+00 E=-1.390387D-02
MO Center= 9.2D-01, -1.9D-15, 3.5D-15, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.498563 2 H s 22 -0.692747 1 Cl s
23 -0.552280 1 Cl px 6 -0.447991 1 Cl s
40 0.419229 2 H s 5 -0.213430 1 Cl s
16 -0.204693 1 Cl px 19 -0.160757 1 Cl px
39 0.159147 2 H s 4 0.127539 1 Cl s
Vector 11 Occ=0.000000D+00 E= 5.165046D-02
MO Center= 1.9D-01, -6.1D-15, -7.5D-14, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -1.823579 2 H s 22 1.755517 1 Cl s
19 0.994657 1 Cl px 39 -0.292493 2 H s
16 0.280635 1 Cl px 7 -0.155645 1 Cl px
38 -0.130437 2 H s 13 0.129667 1 Cl px
32 -0.112562 1 Cl dxx 6 0.109942 1 Cl s
Vector 12 Occ=0.000000D+00 E= 6.018990D-02
MO Center= -6.8D-02, -2.5D-15, 1.5D-15, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.415155 1 Cl s 41 0.987289 2 H s
23 0.973721 1 Cl px 40 -0.873391 2 H s
22 -0.843235 1 Cl s 32 -0.318501 1 Cl dxx
5 -0.199583 1 Cl s 35 -0.186621 1 Cl dyy
37 -0.186621 1 Cl dzz 39 -0.105763 2 H s
Vector 13 Occ=0.000000D+00 E= 6.762868D-02
MO Center= -6.7D-02, 3.1D-14, 5.8D-14, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.261258 1 Cl pz 24 0.670592 1 Cl py
21 -0.563076 1 Cl pz 20 -0.299379 1 Cl py
18 -0.120970 1 Cl pz 9 0.103607 1 Cl pz
15 -0.100884 1 Cl pz 17 -0.064318 1 Cl py
8 0.055086 1 Cl py 14 -0.053638 1 Cl py
Vector 14 Occ=0.000000D+00 E= 6.762868D-02
MO Center= -6.7D-02, -1.8D-14, 9.7D-15, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.261258 1 Cl py 25 -0.670592 1 Cl pz
20 -0.563076 1 Cl py 21 0.299379 1 Cl pz
17 -0.120970 1 Cl py 8 0.103607 1 Cl py
14 -0.100884 1 Cl py 18 0.064318 1 Cl pz
9 -0.055086 1 Cl pz 15 0.053638 1 Cl pz
Vector 15 Occ=0.000000D+00 E= 1.212723D-01
MO Center= 1.2D+00, -1.8D-15, -1.4D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.051664 1 Cl s 41 -4.285983 2 H s
6 -2.588073 1 Cl s 23 2.495383 1 Cl px
19 -0.610080 1 Cl px 35 0.419507 1 Cl dyy
37 0.419507 1 Cl dzz 5 0.394271 1 Cl s
32 0.364163 1 Cl dxx 39 0.228467 2 H s
Vector 16 Occ=0.000000D+00 E= 3.431340D-01
MO Center= 7.6D-01, -3.4D-15, -2.1D-15, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.444685 2 H s 22 -1.923894 1 Cl s
23 -1.461106 1 Cl px 39 -1.142685 2 H s
6 -0.422553 1 Cl s 32 -0.277732 1 Cl dxx
35 0.200936 1 Cl dyy 37 0.200936 1 Cl dzz
41 0.191256 2 H s 19 0.165425 1 Cl px
Vector 17 Occ=0.000000D+00 E= 3.643530D-01
MO Center= 2.0D-01, 4.0D-15, 5.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.108646 1 Cl dxy 46 0.415454 2 H py
27 0.323976 1 Cl dxy 20 -0.230855 1 Cl py
34 0.200535 1 Cl dxz 24 0.076907 1 Cl py
47 0.075149 2 H pz 28 0.058602 1 Cl dxz
21 -0.041758 1 Cl pz 17 -0.036933 1 Cl py
Vector 18 Occ=0.000000D+00 E= 3.643530D-01
MO Center= 2.0D-01, -9.9D-16, 4.0D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.108646 1 Cl dxz 47 0.415454 2 H pz
28 0.323976 1 Cl dxz 21 -0.230855 1 Cl pz
33 -0.200535 1 Cl dxy 25 0.076907 1 Cl pz
46 -0.075149 2 H py 27 -0.058602 1 Cl dxy
20 0.041758 1 Cl py 18 -0.036933 1 Cl pz
Vector 19 Occ=0.000000D+00 E= 4.277530D-01
MO Center= -8.9D-01, 3.2D-14, 2.0D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.516111 1 Cl px 6 -2.085026 1 Cl s
40 -1.449636 2 H s 23 -1.131677 1 Cl px
5 0.976601 1 Cl s 32 0.944011 1 Cl dxx
16 -0.713594 1 Cl px 22 0.610748 1 Cl s
35 0.590929 1 Cl dyy 37 0.590929 1 Cl dzz
Vector 20 Occ=0.000000D+00 E= 4.416018D-01
MO Center= -7.1D-02, 1.1D-14, 1.8D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.039667 1 Cl pz 25 -1.194136 1 Cl pz
18 -0.973918 1 Cl pz 20 -0.911685 1 Cl py
24 0.533752 1 Cl py 17 0.435319 1 Cl py
9 0.203891 1 Cl pz 15 -0.095568 1 Cl pz
8 -0.091134 1 Cl py 14 0.042717 1 Cl py
Vector 21 Occ=0.000000D+00 E= 4.416018D-01
MO Center= -7.1D-02, -2.5D-14, 2.0D-14, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.039667 1 Cl py 24 -1.194136 1 Cl py
17 -0.973918 1 Cl py 21 0.911685 1 Cl pz
25 -0.533752 1 Cl pz 18 -0.435319 1 Cl pz
8 0.203891 1 Cl py 14 -0.095568 1 Cl py
9 0.091134 1 Cl pz 15 -0.042717 1 Cl pz
Vector 22 Occ=0.000000D+00 E= 4.435512D-01
MO Center= -7.1D-02, 9.9D-15, -2.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.764953 1 Cl dyy 37 -0.764953 1 Cl dzz
29 0.185941 1 Cl dyy 31 -0.185941 1 Cl dzz
Vector 23 Occ=0.000000D+00 E= 4.437920D-01
MO Center= -7.1D-02, -1.3D-14, -1.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.529805 1 Cl dyz 30 0.372041 1 Cl dyz
Vector 24 Occ=0.000000D+00 E= 5.301518D-01
MO Center= 8.9D-01, -1.4D-14, 5.0D-15, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.167047 1 Cl s 5 -4.184439 1 Cl s
22 -3.778071 1 Cl s 41 2.705037 2 H s
32 -2.467603 1 Cl dxx 35 -2.322558 1 Cl dyy
37 -2.322558 1 Cl dzz 40 -1.759261 2 H s
19 1.568522 1 Cl px 23 -1.421948 1 Cl px
Vector 25 Occ=0.000000D+00 E= 7.436297D-01
MO Center= 4.8D-01, -1.2D-15, -6.0D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.791374 1 Cl s 5 -1.562991 1 Cl s
22 -1.544937 1 Cl s 39 -1.527411 2 H s
35 -1.287098 1 Cl dyy 37 -1.287098 1 Cl dzz
19 1.168991 1 Cl px 40 1.109088 2 H s
23 -1.017206 1 Cl px 41 0.688490 2 H s
Vector 26 Occ=0.000000D+00 E= 8.584573D-01
MO Center= 8.6D-01, -7.2D-17, 2.1D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.374071 1 Cl dxz 47 -1.246669 2 H pz
21 0.524985 1 Cl pz 28 0.275945 1 Cl dxz
33 0.163784 1 Cl dxy 46 -0.148598 2 H py
25 -0.144902 1 Cl pz 18 0.117697 1 Cl pz
20 0.062576 1 Cl py 44 0.060952 2 H pz
Vector 27 Occ=0.000000D+00 E= 8.584573D-01
MO Center= 8.6D-01, -4.2D-17, 7.3D-17, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.374071 1 Cl dxy 46 -1.246669 2 H py
20 0.524985 1 Cl py 27 0.275945 1 Cl dxy
34 -0.163784 1 Cl dxz 47 0.148598 2 H pz
24 -0.144902 1 Cl py 17 0.117697 1 Cl py
21 -0.062576 1 Cl pz 43 0.060952 2 H py
Vector 28 Occ=0.000000D+00 E= 1.319757D+00
MO Center= 9.6D-01, -5.3D-17, 2.1D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.861602 1 Cl s 45 2.879061 2 H px
39 -2.753052 2 H s 16 2.090339 1 Cl px
40 -1.944755 2 H s 19 1.597773 1 Cl px
32 1.588190 1 Cl dxx 41 0.705481 2 H s
35 -0.689272 1 Cl dyy 37 -0.689272 1 Cl dzz
Vector 29 Occ=0.000000D+00 E= 1.665944D+00
MO Center= -6.7D-02, 5.3D-16, 2.0D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.596906 1 Cl s 32 -4.643909 1 Cl dxx
35 -4.322915 1 Cl dyy 37 -4.322915 1 Cl dzz
22 -2.151672 1 Cl s 4 -1.527628 1 Cl s
41 1.194248 2 H s 5 -0.841541 1 Cl s
29 -0.791720 1 Cl dyy 31 -0.791720 1 Cl dzz
Vector 30 Occ=0.000000D+00 E= 2.223230D+00
MO Center= -8.6D-02, 3.8D-16, 3.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.728241 1 Cl pz 15 1.619446 1 Cl pz
17 1.186128 1 Cl py 14 -1.111461 1 Cl py
21 0.969557 1 Cl pz 20 -0.665427 1 Cl py
9 -0.639183 1 Cl pz 8 0.438685 1 Cl py
25 -0.433672 1 Cl pz 24 0.297638 1 Cl py
Vector 31 Occ=0.000000D+00 E= 2.223230D+00
MO Center= -8.6D-02, 4.2D-15, -2.9D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.728241 1 Cl py 14 1.619446 1 Cl py
18 -1.186128 1 Cl pz 15 1.111461 1 Cl pz
20 0.969557 1 Cl py 21 0.665427 1 Cl pz
8 -0.639183 1 Cl py 9 -0.438685 1 Cl pz
24 -0.433672 1 Cl py 25 -0.297638 1 Cl pz
Vector 32 Occ=0.000000D+00 E= 2.324788D+00
MO Center= -7.1D-02, -6.3D-15, 1.2D-15, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.956269 1 Cl dyy 31 -0.956269 1 Cl dzz
35 -0.603218 1 Cl dyy 37 0.603218 1 Cl dzz
Vector 33 Occ=0.000000D+00 E= 2.324919D+00
MO Center= -7.1D-02, 1.7D-15, 5.0D-16, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.912508 1 Cl dyz 36 -1.206564 1 Cl dyz
Vector 34 Occ=0.000000D+00 E= 2.379660D+00
MO Center= -2.0D-01, 2.2D-15, -2.1D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.666169 1 Cl s 16 -1.662224 1 Cl px
13 1.144153 1 Cl px 26 -0.920932 1 Cl dxx
19 0.887221 1 Cl px 35 -0.854140 1 Cl dyy
37 -0.854140 1 Cl dzz 45 -0.646997 2 H px
5 -0.639130 1 Cl s 39 0.593469 2 H s
Vector 35 Occ=0.000000D+00 E= 2.396325D+00
MO Center= -6.6D-02, -1.9D-15, 2.1D-15, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.732033 1 Cl dxz 34 -1.352531 1 Cl dxz
27 -0.829765 1 Cl dxy 33 0.647958 1 Cl dxy
47 0.275506 2 H pz 18 -0.173766 1 Cl pz
15 0.135294 1 Cl pz 46 -0.131987 2 H py
17 0.083246 1 Cl py 14 -0.064815 1 Cl py
Vector 36 Occ=0.000000D+00 E= 2.396325D+00
MO Center= -6.6D-02, -1.4D-15, -2.1D-15, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.732033 1 Cl dxy 33 -1.352531 1 Cl dxy
28 0.829765 1 Cl dxz 34 -0.647958 1 Cl dxz
46 0.275506 2 H py 17 -0.173766 1 Cl py
14 0.135294 1 Cl py 47 0.131987 2 H pz
18 -0.083246 1 Cl pz 15 0.064815 1 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.472334D+00
MO Center= 1.1D+00, -2.5D-16, -9.1D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.625633 2 H s 6 -3.141210 1 Cl s
38 -1.670019 2 H s 40 -1.227448 2 H s
22 1.188910 1 Cl s 45 -0.991557 2 H px
19 -0.963213 1 Cl px 23 0.866772 1 Cl px
35 0.869942 1 Cl dyy 37 0.869942 1 Cl dzz
Vector 38 Occ=0.000000D+00 E= 2.570323D+00
MO Center= 1.7D-01, -2.6D-16, 8.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.555992 1 Cl px 39 -2.864483 2 H s
32 2.215575 1 Cl dxx 13 -1.931528 1 Cl px
45 1.534084 2 H px 7 0.632255 1 Cl px
6 0.607661 1 Cl s 26 -0.610104 1 Cl dxx
29 0.352722 1 Cl dyy 31 0.352722 1 Cl dzz
Vector 39 Occ=0.000000D+00 E= 3.684347D+00
MO Center= 1.2D+00, -1.9D-17, -1.8D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.229553 2 H pz 47 -0.804352 2 H pz
21 0.266199 1 Cl pz 34 0.235901 1 Cl dxz
43 0.184964 2 H py 46 -0.121000 2 H py
15 0.101583 1 Cl pz 28 -0.082003 1 Cl dxz
18 -0.080517 1 Cl pz 25 -0.070489 1 Cl pz
Vector 40 Occ=0.000000D+00 E= 3.684347D+00
MO Center= 1.2D+00, 3.3D-16, -8.5D-17, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.229553 2 H py 46 -0.804352 2 H py
20 0.266199 1 Cl py 33 0.235901 1 Cl dxy
44 -0.184964 2 H pz 47 0.121000 2 H pz
14 0.101583 1 Cl py 27 -0.082003 1 Cl dxy
17 -0.080517 1 Cl py 24 -0.070489 1 Cl py
Vector 41 Occ=0.000000D+00 E= 3.848893D+00
MO Center= 1.1D+00, 2.1D-17, -1.7D-18, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.143670 1 Cl s 5 1.379095 1 Cl s
35 -1.317284 1 Cl dyy 37 -1.317284 1 Cl dzz
42 -1.203882 2 H px 32 -1.090734 1 Cl dxx
45 1.058078 2 H px 26 -1.044797 1 Cl dxx
40 -1.023485 2 H s 4 -0.907965 1 Cl s
Vector 42 Occ=0.000000D+00 E= 4.494107D+00
MO Center= -9.3D-03, 1.4D-16, 1.5D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.068604 1 Cl s 5 7.286721 1 Cl s
32 -3.663745 1 Cl dxx 35 -3.591678 1 Cl dyy
37 -3.591678 1 Cl dzz 4 -3.553589 1 Cl s
29 -3.118819 1 Cl dyy 31 -3.118819 1 Cl dzz
26 -3.026712 1 Cl dxx 22 -1.189366 1 Cl s
Vector 43 Occ=0.000000D+00 E= 1.427103D+01
MO Center= -7.0D-02, -2.1D-17, -1.6D-16, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.077738 1 Cl s 6 3.839973 1 Cl s
3 -3.141510 1 Cl s 26 -2.555396 1 Cl dxx
29 -2.555494 1 Cl dyy 31 -2.555494 1 Cl dzz
32 -1.731585 1 Cl dxx 35 -1.736678 1 Cl dyy
37 -1.736678 1 Cl dzz 4 1.410888 1 Cl s
Vector 44 Occ=0.000000D+00 E= 2.574993D+01
MO Center= -7.0D-02, -1.3D-16, 2.2D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.996281 1 Cl pz 9 2.965760 1 Cl pz
15 -2.099561 1 Cl pz 11 -1.683284 1 Cl py
8 -1.666138 1 Cl py 14 1.179515 1 Cl py
18 1.081776 1 Cl pz 17 -0.607732 1 Cl py
21 -0.490980 1 Cl pz 20 0.275828 1 Cl py
Vector 45 Occ=0.000000D+00 E= 2.574993D+01
MO Center= -7.0D-02, 1.6D-16, 7.9D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.996281 1 Cl py 8 2.965760 1 Cl py
14 -2.099561 1 Cl py 12 1.683284 1 Cl pz
9 1.666138 1 Cl pz 15 -1.179515 1 Cl pz
17 1.081776 1 Cl py 18 0.607732 1 Cl pz
20 -0.490980 1 Cl py 21 -0.275828 1 Cl pz
Vector 46 Occ=0.000000D+00 E= 2.663171D+01
MO Center= -6.1D-02, 8.9D-18, 6.2D-19, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.512939 1 Cl px 10 3.519679 1 Cl px
13 -2.661743 1 Cl px 16 1.972144 1 Cl px
39 -0.848143 2 H s 32 0.752389 1 Cl dxx
45 0.611986 2 H px 19 -0.429324 1 Cl px
6 -0.352802 1 Cl s 23 0.261566 1 Cl px
Vector 47 Occ=0.000000D+00 E= 2.210559D+02
MO Center= -7.1D-02, -1.2D-18, 1.2D-18, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.978533 1 Cl s 3 -1.763821 1 Cl s
1 -1.555178 1 Cl s 5 1.139405 1 Cl s
6 0.864091 1 Cl s 4 0.794708 1 Cl s
26 -0.606541 1 Cl dxx 29 -0.606265 1 Cl dyy
31 -0.606265 1 Cl dzz 32 -0.386794 1 Cl dxx
center of mass
--------------
x = -0.06667226 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.740521018294 0.000000000000
0.000000000000 0.000000000000 5.740521018294
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 0.641677 0.320828 0.320828 0.000021
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -7.562084 -6.548317 -6.548317 5.534549
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -10.602178 -5.301089 -5.301089 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -10.602178 -5.301089 -5.301089 0.000000
Task times cpu: 2.6s wall: 2.6s
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-136105.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 0.29103554626199468
Task times cpu: 1.9s wall: 1.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-136105.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 0.31554062540418015
Task times cpu: 1.8s wall: 1.9s
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: 1644 1644 3.78e+04 4004 1049 0 0 3692
number of processes/call 2.23e+14 2.00e+15 5.43e+13 0.00e+00 0.00e+00
bytes total: 5.76e+07 1.19e+07 1.38e+07 0.00e+00 0.00e+00 2.95e+04
bytes remote: 2.08e+07 2.46e+06 6.40e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 394272 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 80120 32891576
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. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 33.0s wall: 33.6s
# MYMACHINENAME: Eric Bylaska - arrow14.emsl.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.