Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 84673 ########################
#
# NWChemJobId: 5ac9afa949db9817ffc91291
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Apr 7 22:58:47 2018
# - adding tag osmiles:[Cl]:osmiles to input deck.
#
# - pubchem_synonyms = ['hydrochloric acid', 'hydrogen chloride', 'Muriatic acid', '7647-01-0', 'Chlorohydric acid', 'Acide chlorhydrique', 'Chlorwasserstoff', 'Spirits of salt', 'Hydrogen chloride (HCl)', 'chlorane', 'Anhydrous hydrochloric acid', 'Chlo
#
# - queue_number = 84673
# - mformula = Cl1
# - name = [Cl]
# - smiles = [Cl]
# - csmiles = [Cl]
# - InChI = InChI=1S/Cl
# - InChIKey = ZAMOUSCENKQFHK-UHFFFAOYSA-N
# - pubchem_cid = 313
# - pubchem_smiles = Cl
# - pubchem_iupac = chlorane
# - pubchem_synonym0 = hydrochloric acid
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = blyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = blyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - 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
#
#
#
#
#
#
#
#
#
#
#
#
#
#
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# Cl
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title "swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky "
#vtag= osmiles:[Cl]:osmiles
echo
start dft-blyp-Cl1-84673
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
Cl 5.83239 -2.64920 -0.89507
end
basis "ao basis" cartesian print
Cl library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc becke88 lyp
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
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-blyp-Cl1-84673.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-blyp-Cl1-84673.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 84673 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = we13550
program = /home/bylaska/bin/nwchem
date = Sat Apr 7 23:21:04 2018
compiled = Sun_Mar_11_16:52:05_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-blyp-Cl1-84673.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-blyp-Cl1-84673.db
status = startup
nproc = 2
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
----------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
Cl 0.00000000 0.00000000 0.00000000
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
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
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 7.0 590
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -459.47804774
Renormalizing density from 17.00 to 18
Non-variational initial energy
------------------------------
Total energy = -475.352365
1-e energy = -672.202919
2-e energy = 196.850554
HOMO = 0.093348
LUMO = 0.311503
Time after variat. SCF: 0.2
Time prior to 1st pass: 0.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257096
Stack Space remaining (MW): 62.26 62258868
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -459.9266564228 -4.60D+02 6.44D-02 6.91D+00 0.5
d= 0,ls=0.0,diis 2 -459.7894991615 1.37D-01 4.48D-02 4.91D+00 0.7
d= 0,ls=0.0,diis 3 -460.2477893300 -4.58D-01 1.35D-02 2.71D-01 0.9
d= 0,ls=0.0,diis 4 -460.2803372549 -3.25D-02 4.35D-03 2.31D-02 1.2
d= 0,ls=0.0,diis 5 -460.2844387280 -4.10D-03 3.55D-04 3.04D-04 1.4
Resetting Diis
d= 0,ls=0.0,diis 6 -460.2844865863 -4.79D-05 2.30D-05 1.02D-06 1.6
d= 0,ls=0.0,diis 7 -460.2844867516 -1.65D-07 3.26D-07 3.37D-11 1.9
Total DFT energy = -460.284486751561
One electron energy = -640.916919940714
Coulomb energy = 209.040708831303
Exchange-Corr. energy = -28.408275642150
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000013489
Total iterative time = 1.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.004345D+02
MO Center= 6.4D-19, 1.8D-18, -4.7D-18, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653572 1 Cl s 1 0.411862 1 Cl s
Vector 2 Occ=2.000000D+00 E=-8.860807D+00
MO Center= 1.2D-15, 2.8D-15, -4.1D-17, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.614500 1 Cl s 3 0.498255 1 Cl s
2 -0.326163 1 Cl s 1 -0.121791 1 Cl s
Vector 3 Occ=2.000000D+00 E=-6.688081D+00
MO Center= -9.0D-16, -2.8D-15, 9.8D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.114292 1 Cl py 9 -0.381006 1 Cl pz
7 0.370061 1 Cl px 11 0.302374 1 Cl py
12 -0.103390 1 Cl pz 10 0.100420 1 Cl px
14 0.047853 1 Cl py
Vector 4 Occ=2.000000D+00 E=-6.688081D+00
MO Center= 3.7D-17, -3.2D-16, -8.7D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.160846 1 Cl pz 8 0.415863 1 Cl py
12 0.315007 1 Cl pz 11 0.112848 1 Cl py
7 -0.057026 1 Cl px 15 0.049852 1 Cl pz
Vector 5 Occ=2.000000D+00 E=-6.688081D+00
MO Center= -1.2D-16, 2.9D-17, -3.2D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.176249 1 Cl px 8 -0.330407 1 Cl py
10 0.319186 1 Cl px 9 0.176148 1 Cl pz
11 -0.089659 1 Cl py 13 0.050513 1 Cl px
12 0.047799 1 Cl pz
Vector 6 Occ=2.000000D+00 E=-4.042830D-01
MO Center= -4.5D-16, -9.3D-17, 4.2D-16, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.684994 1 Cl s 6 0.416288 1 Cl s
4 -0.405898 1 Cl s 3 -0.228512 1 Cl s
2 0.110985 1 Cl s 22 0.045592 1 Cl s
32 0.040773 1 Cl dxx 35 0.040773 1 Cl dyy
37 0.040773 1 Cl dzz 1 0.038827 1 Cl s
Vector 7 Occ=2.000000D+00 E= 1.528232D-02
MO Center= -2.0D-15, -1.3D-15, -6.4D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.381532 1 Cl py 16 0.294899 1 Cl px
20 0.270284 1 Cl py 8 -0.245326 1 Cl py
19 0.208911 1 Cl px 18 0.192446 1 Cl pz
7 -0.189621 1 Cl px 14 0.184983 1 Cl py
13 0.142979 1 Cl px 21 0.136332 1 Cl pz
Vector 8 Occ=2.000000D+00 E= 1.528232D-02
MO Center= 4.7D-17, -1.5D-16, -5.4D-17, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.417956 1 Cl px 17 -0.306212 1 Cl py
19 0.296087 1 Cl px 7 -0.268747 1 Cl px
20 -0.216926 1 Cl py 13 0.202642 1 Cl px
8 0.196895 1 Cl py 14 -0.148464 1 Cl py
23 0.071483 1 Cl px 10 -0.066438 1 Cl px
Vector 9 Occ=2.000000D+00 E= 1.528232D-02
MO Center= 7.6D-16, 6.0D-16, -1.3D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.481059 1 Cl pz 21 0.340790 1 Cl pz
9 -0.309322 1 Cl pz 15 0.233237 1 Cl pz
17 -0.173881 1 Cl py 20 -0.123180 1 Cl py
8 0.111806 1 Cl py 16 -0.088968 1 Cl px
14 -0.084305 1 Cl py 25 0.082275 1 Cl pz
Vector 10 Occ=0.000000D+00 E= 1.994961D-01
MO Center= 1.2D-14, 9.7D-15, -2.3D-16, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.732043 1 Cl s 22 -1.711447 1 Cl s
32 -0.509440 1 Cl dxx 35 -0.509440 1 Cl dyy
37 -0.509440 1 Cl dzz 5 -0.434319 1 Cl s
4 -0.180841 1 Cl s 3 -0.063609 1 Cl s
26 -0.055780 1 Cl dxx 29 -0.055780 1 Cl dyy
Vector 11 Occ=0.000000D+00 E= 2.267113D-01
MO Center= -4.4D-16, 4.4D-16, -3.2D-17, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.176798 1 Cl py 23 -0.985117 1 Cl px
20 -0.672360 1 Cl py 19 0.562844 1 Cl px
25 0.153540 1 Cl pz 14 -0.105956 1 Cl py
8 0.102685 1 Cl py 13 0.088698 1 Cl px
21 -0.087725 1 Cl pz 7 -0.085960 1 Cl px
Vector 12 Occ=0.000000D+00 E= 2.267113D-01
MO Center= -1.3D-15, -6.7D-16, -2.6D-15, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.345669 1 Cl pz 21 -0.768845 1 Cl pz
23 0.655051 1 Cl px 19 -0.374262 1 Cl px
24 0.372780 1 Cl py 20 -0.212987 1 Cl py
15 -0.121161 1 Cl pz 9 0.117421 1 Cl pz
18 -0.069784 1 Cl pz 13 -0.058979 1 Cl px
Vector 13 Occ=0.000000D+00 E= 2.267113D-01
MO Center= -7.0D-15, -6.6D-15, 5.3D-15, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.989614 1 Cl px 24 0.924697 1 Cl py
25 -0.737890 1 Cl pz 19 -0.565414 1 Cl px
20 -0.528323 1 Cl py 21 0.421592 1 Cl pz
13 -0.089103 1 Cl px 7 0.086352 1 Cl px
14 -0.083258 1 Cl py 8 0.080687 1 Cl py
Vector 14 Occ=0.000000D+00 E= 6.554406D-01
MO Center= 2.7D-14, -9.6D-14, 1.4D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.073095 1 Cl s 5 -3.487852 1 Cl s
32 -2.223901 1 Cl dxx 35 -2.223901 1 Cl dyy
37 -2.223901 1 Cl dzz 22 -1.437743 1 Cl s
26 -0.209011 1 Cl dxx 29 -0.209011 1 Cl dyy
31 -0.209011 1 Cl dzz 3 0.129141 1 Cl s
Vector 15 Occ=0.000000D+00 E= 6.613552D-01
MO Center= -3.9D-14, 3.5D-15, 1.1D-15, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.138733 1 Cl px 23 -1.162032 1 Cl px
16 -1.104659 1 Cl px 20 -0.282873 1 Cl py
7 0.235663 1 Cl px 24 0.153693 1 Cl py
17 0.146104 1 Cl py 13 -0.103366 1 Cl px
21 -0.046241 1 Cl pz 10 0.044290 1 Cl px
Vector 16 Occ=0.000000D+00 E= 6.613552D-01
MO Center= 1.3D-14, 8.9D-14, -2.2D-16, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.139085 1 Cl py 24 -1.162224 1 Cl py
17 -1.104840 1 Cl py 19 0.282239 1 Cl px
8 0.235701 1 Cl py 23 -0.153348 1 Cl px
16 -0.145777 1 Cl px 14 -0.103383 1 Cl py
11 0.044298 1 Cl py 21 -0.031468 1 Cl pz
Vector 17 Occ=0.000000D+00 E= 6.613552D-01
MO Center= -3.9D-15, -9.5D-16, -1.4D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.157129 1 Cl pz 25 -1.172027 1 Cl pz
18 -1.114160 1 Cl pz 9 0.237690 1 Cl pz
15 -0.104255 1 Cl pz 19 0.049964 1 Cl px
12 0.044671 1 Cl pz 23 -0.027147 1 Cl px
16 -0.025807 1 Cl px 20 0.025141 1 Cl py
Vector 18 Occ=0.000000D+00 E= 7.141831D-01
MO Center= 2.8D-15, 5.1D-16, -2.4D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.839287 1 Cl dxx 37 -0.635481 1 Cl dzz
26 0.206041 1 Cl dxx 35 -0.203806 1 Cl dyy
31 -0.156007 1 Cl dzz 33 0.137793 1 Cl dxy
36 0.096501 1 Cl dyz 34 -0.081066 1 Cl dxz
29 -0.050033 1 Cl dyy 27 0.033828 1 Cl dxy
Vector 19 Occ=0.000000D+00 E= 7.141831D-01
MO Center= -7.1D-18, 2.2D-15, -2.8D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.853674 1 Cl dyy 37 -0.607053 1 Cl dzz
32 -0.246621 1 Cl dxx 29 0.209573 1 Cl dyy
31 -0.149028 1 Cl dzz 36 -0.126249 1 Cl dyz
26 -0.060544 1 Cl dxx 33 0.036792 1 Cl dxy
30 -0.030993 1 Cl dyz 34 0.030673 1 Cl dxz
Vector 20 Occ=0.000000D+00 E= 7.141831D-01
MO Center= -1.3D-15, 1.1D-15, -3.7D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.357537 1 Cl dxy 34 -0.682337 1 Cl dxz
27 0.333269 1 Cl dxy 28 -0.167510 1 Cl dxz
32 -0.085553 1 Cl dxx 37 0.074273 1 Cl dzz
Vector 21 Occ=0.000000D+00 E= 7.141831D-01
MO Center= 8.3D-16, 7.8D-16, 5.9D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.323182 1 Cl dxz 33 0.662646 1 Cl dxy
36 0.379737 1 Cl dyz 28 0.324835 1 Cl dxz
27 0.162676 1 Cl dxy 30 0.093224 1 Cl dyz
Vector 22 Occ=0.000000D+00 E= 7.141831D-01
MO Center= 1.5D-16, -1.0D-15, -1.5D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.471382 1 Cl dyz 30 0.361217 1 Cl dyz
34 -0.332437 1 Cl dxz 33 -0.179094 1 Cl dxy
35 0.087736 1 Cl dyy 28 -0.081612 1 Cl dxz
32 -0.074591 1 Cl dxx 27 -0.043967 1 Cl dxy
Vector 23 Occ=0.000000D+00 E= 1.833334D+00
MO Center= 7.3D-15, 1.3D-15, -9.9D-15, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.184541 1 Cl s 32 -3.810949 1 Cl dxx
35 -3.810949 1 Cl dyy 37 -3.810949 1 Cl dzz
4 -1.532579 1 Cl s 22 -0.878843 1 Cl s
26 -0.767639 1 Cl dxx 29 -0.767639 1 Cl dyy
31 -0.767639 1 Cl dzz 3 -0.216897 1 Cl s
Vector 24 Occ=0.000000D+00 E= 2.453111D+00
MO Center= 3.5D-15, -1.0D-14, 1.6D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -2.069648 1 Cl pz 15 1.952718 1 Cl pz
21 1.175551 1 Cl pz 9 -0.774123 1 Cl pz
25 -0.514763 1 Cl pz 12 -0.255589 1 Cl pz
17 0.225515 1 Cl py 14 -0.212774 1 Cl py
16 0.152111 1 Cl px 13 -0.143517 1 Cl px
Vector 25 Occ=0.000000D+00 E= 2.453111D+00
MO Center= 3.0D-15, 1.5D-15, -6.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.934798 1 Cl py 14 1.825486 1 Cl py
20 1.098957 1 Cl py 16 0.768223 1 Cl px
8 -0.723684 1 Cl py 13 -0.724820 1 Cl px
24 -0.481223 1 Cl py 19 -0.436347 1 Cl px
7 0.287343 1 Cl px 11 -0.238936 1 Cl py
Vector 26 Occ=0.000000D+00 E= 2.453111D+00
MO Center= -3.6D-15, -6.8D-16, -1.0D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.934976 1 Cl px 13 1.825654 1 Cl px
19 1.099058 1 Cl px 17 -0.750425 1 Cl py
7 -0.723751 1 Cl px 14 0.708027 1 Cl py
23 -0.481267 1 Cl px 20 0.426238 1 Cl py
8 -0.280686 1 Cl py 10 -0.238958 1 Cl px
Vector 27 Occ=0.000000D+00 E= 2.560530D+00
MO Center= 1.2D-16, -3.9D-15, -2.8D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.871899 1 Cl dxz 29 0.863057 1 Cl dyy
31 -0.705793 1 Cl dzz 34 -0.551346 1 Cl dxz
35 -0.545755 1 Cl dyy 30 0.533777 1 Cl dyz
37 0.446309 1 Cl dzz 36 -0.337534 1 Cl dyz
27 0.273492 1 Cl dxy 33 -0.172943 1 Cl dxy
Vector 28 Occ=0.000000D+00 E= 2.560530D+00
MO Center= 1.8D-15, 3.2D-15, 6.8D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.558544 1 Cl dyz 36 -0.985547 1 Cl dyz
28 0.663118 1 Cl dxz 31 0.434853 1 Cl dzz
29 -0.432234 1 Cl dyy 34 -0.419323 1 Cl dxz
37 -0.274980 1 Cl dzz 35 0.273324 1 Cl dyy
27 -0.186446 1 Cl dxy 33 0.117899 1 Cl dxy
Vector 29 Occ=0.000000D+00 E= 2.560530D+00
MO Center= -7.8D-15, 4.0D-15, 4.0D-16, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.454857 1 Cl dxz 30 -0.937224 1 Cl dyz
34 -0.919980 1 Cl dxz 27 -0.601039 1 Cl dxy
36 0.592654 1 Cl dyz 33 0.380068 1 Cl dxy
31 0.313906 1 Cl dzz 37 -0.198499 1 Cl dzz
26 -0.186756 1 Cl dxx 29 -0.127150 1 Cl dyy
Vector 30 Occ=0.000000D+00 E= 2.560530D+00
MO Center= -4.2D-15, 1.9D-15, 1.3D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.617591 1 Cl dxy 33 -1.022885 1 Cl dxy
26 -0.489749 1 Cl dxx 31 0.490366 1 Cl dzz
32 0.309693 1 Cl dxx 37 -0.310083 1 Cl dzz
28 0.218133 1 Cl dxz 30 -0.174924 1 Cl dyz
34 -0.137936 1 Cl dxz 36 0.110613 1 Cl dyz
Vector 31 Occ=0.000000D+00 E= 2.560530D+00
MO Center= -3.1D-15, 2.4D-15, -1.7D-15, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.958644 1 Cl dxx 27 0.753657 1 Cl dxy
32 -0.606199 1 Cl dxx 28 0.539708 1 Cl dxz
29 -0.520200 1 Cl dyy 33 -0.476576 1 Cl dxy
31 -0.438444 1 Cl dzz 34 -0.341285 1 Cl dxz
35 0.328949 1 Cl dyy 37 0.277250 1 Cl dzz
Vector 32 Occ=0.000000D+00 E= 4.593521D+00
MO Center= -3.2D-16, -2.1D-17, -2.5D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.693377 1 Cl s 6 7.066575 1 Cl s
4 -3.522830 1 Cl s 32 -3.305865 1 Cl dxx
35 -3.305865 1 Cl dyy 37 -3.305865 1 Cl dzz
26 -3.085753 1 Cl dxx 29 -3.085753 1 Cl dyy
31 -3.085753 1 Cl dzz 3 0.503203 1 Cl s
Vector 33 Occ=0.000000D+00 E= 1.436104D+01
MO Center= 4.0D-16, -1.5D-16, 4.1D-16, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.119732 1 Cl s 3 -3.136137 1 Cl s
6 3.096338 1 Cl s 26 -2.487650 1 Cl dxx
29 -2.487650 1 Cl dyy 31 -2.487650 1 Cl dzz
32 -1.521402 1 Cl dxx 35 -1.521402 1 Cl dyy
37 -1.521402 1 Cl dzz 4 1.484694 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.585642D+01
MO Center= -3.5D-15, -7.7D-17, 3.0D-15, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.500717 1 Cl px 7 2.474358 1 Cl px
12 -2.351476 1 Cl pz 9 -2.326691 1 Cl pz
13 -1.749601 1 Cl px 15 1.645186 1 Cl pz
16 0.898020 1 Cl px 18 -0.844427 1 Cl pz
19 -0.415554 1 Cl px 21 0.390755 1 Cl pz
Vector 35 Occ=0.000000D+00 E= 2.585642D+01
MO Center= 3.4D-16, -1.3D-15, 3.3D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.179207 1 Cl py 8 3.145698 1 Cl py
14 -2.224300 1 Cl py 17 1.141670 1 Cl py
10 -0.971907 1 Cl px 7 -0.961663 1 Cl px
12 -0.864157 1 Cl pz 9 -0.855048 1 Cl pz
13 0.679985 1 Cl px 15 0.604598 1 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.585642D+01
MO Center= 2.2D-15, 1.2D-15, 2.4D-15, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.350005 1 Cl pz 9 2.325235 1 Cl pz
10 2.144888 1 Cl px 7 2.122280 1 Cl px
15 -1.644157 1 Cl pz 13 -1.500649 1 Cl px
11 1.294475 1 Cl py 8 1.280831 1 Cl py
14 -0.905666 1 Cl py 18 0.843899 1 Cl pz
Vector 37 Occ=0.000000D+00 E= 2.203787D+02
MO Center= -3.6D-17, 4.5D-17, -3.8D-17, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.978264 1 Cl s 3 -1.761874 1 Cl s
1 -1.554890 1 Cl s 5 1.149358 1 Cl s
4 0.809893 1 Cl s 6 0.697537 1 Cl s
26 -0.590753 1 Cl dxx 29 -0.590753 1 Cl dyy
31 -0.590753 1 Cl dzz 32 -0.339411 1 Cl dxx
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
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 7.0 590
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.04 |
----------------------------------------
| WALL | 0.00 | 0.04 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -460.28448675 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.0
ok ok ok ok
Warning ... line search gradient +ve 1.0000000000000000 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -460.284486751561
Line search:
step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -460.284487 mode=accept
new step=-1.00 predicted energy= -460.284487
--------
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 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -460.284486751561
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
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 7.0 590
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.04 |
----------------------------------------
| WALL | 0.00 | 0.04 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -460.28448675 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.1
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -460.28448675 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.1
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Task times cpu: 2.0s wall: 2.1s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -460.284486751561
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-blyp-Cl1-84673.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 2.1 date: Sat Apr 7 23:21:06 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2.2
Time prior to 1st pass: 2.2
Total DFT energy = -460.284486751668
One electron energy = -640.916834883857
Coulomb energy = 209.040617277827
Exchange-Corr. energy = -28.408269145639
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000013489
Total iterative time = 0.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.010000 0.000000 0.000000 -0.000000 0.000000 -0.000000
atom: 1 xyz: 1(-) wall time: 2.7 date: Sat Apr 7 23:21:07 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2.8
Time prior to 1st pass: 2.8
Total DFT energy = -460.284486751669
One electron energy = -640.916834883859
Coulomb energy = 209.040617277828
Exchange-Corr. energy = -28.408269145639
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000013489
Total iterative time = 0.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -0.010000 0.000000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 3.3 date: Sat Apr 7 23:21:07 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3.4
Time prior to 1st pass: 3.4
Total DFT energy = -460.284486751669
One electron energy = -640.916834883857
Coulomb energy = 209.040617277827
Exchange-Corr. energy = -28.408269145639
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000013489
Total iterative time = 0.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 0.010000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 3.9 date: Sat Apr 7 23:21:08 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4.0
Time prior to 1st pass: 4.0
Total DFT energy = -460.284486751669
One electron energy = -640.916834883858
Coulomb energy = 209.040617277828
Exchange-Corr. energy = -28.408269145639
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000013489
Total iterative time = 0.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 -0.010000 0.000000 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 4.5 date: Sat Apr 7 23:21:09 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4.6
Time prior to 1st pass: 4.6
Total DFT energy = -460.284486751669
One electron energy = -640.916834883858
Coulomb energy = 209.040617277827
Exchange-Corr. energy = -28.408269145639
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000013489
Total iterative time = 0.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 0.000000 0.010000 -0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 5.1 date: Sat Apr 7 23:21:09 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5.2
Time prior to 1st pass: 5.2
Total DFT energy = -460.284486751669
One electron energy = -640.916834883858
Coulomb energy = 209.040617277827
Exchange-Corr. energy = -28.408269145639
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 18.000000013489
Total iterative time = 0.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl 0.000000 0.000000 -0.010000 0.000000 -0.000000 -0.000000
finite difference hessian delta = 1.0000000000000000E-002
1 2 3
1 -0.0000 -0.0000 -0.0000
2 -0.0000 -0.0000 0.0000
3 -0.0000 0.0000 0.0000
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-blyp-Cl1-84673.hess
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-blyp-Cl1-84673.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 0.0000000D+00 0.0000000D+00 0.0000000D+00 3.4968850D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 -4.15849D-26
2 -1.08634D-26 -4.87981D-27
3 -3.23649D-26 5.59666D-26 8.93782D-26
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3
Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Dependent rotation vector no. 2
found in ECKART; assuming linear geometry
Dependent rotation vector no. 3
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 0.00000D+00
2 0.00000D+00 0.00000D+00
3 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.000000 cm-1 ( 0.000000 K)
C= 0.000000 cm-1 ( 0.000000 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Atom
Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au)
Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au)
Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au)
Total Entropy = 36.570 cal/mol-K
- Translational = 36.570 cal/mol-K (mol. weight = 34.9689)
- Rotational = 0.000 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 2.979 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 0.000 cal/mol-K
- Vibrational = 0.000 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3
P.Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
vib:animation F
Task times cpu: 3.6s wall: 3.6s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 17.000 1.750
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 1.750
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 38.485 angstrom**2
molecular volume = 22.449 angstrom**3
G(cav/disp) = 1.052 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 1
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Lee-Yang-Parr Correlation Functional 1.000
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 7.0 590
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=blyp formula=Cl1 charge=-1 mult=1 machinejob:Shirky
Time after variat. SCF: 5.8
Time prior to 1st pass: 5.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256552
Stack Space remaining (MW): 62.26 62258868
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -460.2844867515 -4.60D+02 6.02D-07 1.10D-10 6.0
d= 0,ls=0.0,diis 2 -460.2844867515 3.11D-11 3.86D-07 3.61D-10 6.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256008
Stack Space remaining (MW): 62.26 62258868
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -460.4125898541 -1.28D-01 1.18D-02 1.20D-02 6.6
d= 0,ls=0.0,diis 2 -460.4082795799 4.31D-03 2.94D-03 2.12D-02 6.9
d= 0,ls=0.0,diis 3 -460.4131397638 -4.86D-03 4.26D-04 2.10D-04 7.2
d= 0,ls=0.0,diis 4 -460.4134206296 -2.81D-04 7.68D-05 1.61D-05 7.5
d= 0,ls=0.0,diis 5 -460.4133767383 4.39D-05 3.49D-06 3.02D-08 7.9
d= 0,ls=0.0,diis 6 -460.4133743767 2.36D-06 7.73D-08 2.01D-11 8.2
d= 0,ls=0.0,diis 7 -460.4133743274 4.93D-08 2.19D-09 1.04D-14 8.5
Total DFT energy = -460.413374327431
One electron energy = -646.915904638656
Coulomb energy = 209.749522470613
Exchange-Corr. energy = -28.455828511156
Nuclear repulsion energy = 0.000000000000
COSMO energy = 5.208836351768
Numeric. integr. density = 18.000000000039
Total iterative time = 2.8s
COSMO solvation results
-----------------------
gas phase energy = -460.284486751518
sol phase energy = -460.413374327431
(electrostatic) solvation energy = 0.128887575913 ( 80.88 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.006858D+02
MO Center= -3.4D-20, -3.2D-20, 1.7D-19, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653571 1 Cl s 1 0.411861 1 Cl s
Vector 2 Occ=2.000000D+00 E=-9.114483D+00
MO Center= -3.5D-16, -2.8D-16, -3.3D-16, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.614543 1 Cl s 3 0.498142 1 Cl s
2 -0.326136 1 Cl s 1 -0.121781 1 Cl s
Vector 3 Occ=2.000000D+00 E=-6.941486D+00
MO Center= -1.3D-17, 1.0D-16, -2.8D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.228418 1 Cl py 11 0.333336 1 Cl py
7 0.108212 1 Cl px 14 0.052933 1 Cl py
9 -0.052531 1 Cl pz 10 0.029364 1 Cl px
Vector 4 Occ=2.000000D+00 E=-6.941486D+00
MO Center= -6.9D-17, 4.0D-17, 2.0D-16, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.222879 1 Cl pz 12 0.331833 1 Cl pz
7 -0.153981 1 Cl px 8 0.065859 1 Cl py
15 0.052694 1 Cl pz 10 -0.041783 1 Cl px
Vector 5 Occ=2.000000D+00 E=-6.941486D+00
MO Center= 2.4D-16, -2.3D-17, 4.6D-17, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.219861 1 Cl px 10 0.331014 1 Cl px
9 0.159022 1 Cl pz 8 -0.100658 1 Cl py
13 0.052564 1 Cl px 12 0.043151 1 Cl pz
11 -0.027314 1 Cl py
Vector 6 Occ=2.000000D+00 E=-6.685830D-01
MO Center= -1.3D-15, 6.5D-16, -1.6D-15, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.663099 1 Cl s 6 0.450562 1 Cl s
4 -0.402653 1 Cl s 3 -0.227251 1 Cl s
2 0.110422 1 Cl s 1 0.038634 1 Cl s
32 0.035942 1 Cl dxx 35 0.035942 1 Cl dyy
37 0.035942 1 Cl dzz 22 0.035649 1 Cl s
Vector 7 Occ=2.000000D+00 E=-2.489240D-01
MO Center= -2.6D-16, 6.0D-16, -2.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.376071 1 Cl px 18 -0.355850 1 Cl pz
19 0.305986 1 Cl px 21 -0.289534 1 Cl pz
7 -0.242667 1 Cl px 9 0.229619 1 Cl pz
13 0.181731 1 Cl px 15 -0.171960 1 Cl pz
10 -0.059932 1 Cl px 17 0.057678 1 Cl py
Vector 8 Occ=2.000000D+00 E=-2.489240D-01
MO Center= -4.6D-16, 5.3D-17, -2.2D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.345637 1 Cl px 18 0.332245 1 Cl pz
19 0.281225 1 Cl px 21 0.270328 1 Cl pz
7 -0.223029 1 Cl px 9 -0.214388 1 Cl pz
17 -0.203797 1 Cl py 13 0.167025 1 Cl px
20 -0.165817 1 Cl py 15 0.160553 1 Cl pz
Vector 9 Occ=2.000000D+00 E=-2.489240D-01
MO Center= -7.1D-16, 1.3D-15, -8.5D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.475947 1 Cl py 20 0.387250 1 Cl py
8 -0.307114 1 Cl py 14 0.229995 1 Cl py
18 0.185389 1 Cl pz 21 0.150840 1 Cl pz
9 -0.119626 1 Cl pz 16 0.102425 1 Cl px
15 0.089587 1 Cl pz 19 0.083337 1 Cl px
Vector 10 Occ=0.000000D+00 E=-8.348660D-04
MO Center= -2.3D-14, 5.0D-15, -3.6D-15, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.754665 1 Cl s 22 -1.556004 1 Cl s
32 -0.260910 1 Cl dxx 35 -0.260910 1 Cl dyy
37 -0.260910 1 Cl dzz 4 -0.168041 1 Cl s
5 -0.096583 1 Cl s 3 -0.073975 1 Cl s
2 0.034698 1 Cl s 26 -0.028133 1 Cl dxx
Vector 11 Occ=0.000000D+00 E= 5.383570D-02
MO Center= 2.0D-14, 1.9D-15, 9.6D-15, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.279122 1 Cl px 25 0.619528 1 Cl pz
19 -0.584059 1 Cl px 21 -0.282882 1 Cl pz
16 -0.150080 1 Cl px 24 0.122815 1 Cl py
7 0.121082 1 Cl px 13 -0.112511 1 Cl px
18 -0.072689 1 Cl pz 9 0.058645 1 Cl pz
Vector 12 Occ=0.000000D+00 E= 5.383570D-02
MO Center= 3.2D-15, -2.7D-15, -6.0D-15, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.176480 1 Cl pz 23 -0.619449 1 Cl px
21 -0.537191 1 Cl pz 24 0.516943 1 Cl py
19 0.282846 1 Cl px 20 -0.236041 1 Cl py
18 -0.138037 1 Cl pz 9 0.111366 1 Cl pz
15 -0.103482 1 Cl pz 16 0.072680 1 Cl px
Vector 13 Occ=0.000000D+00 E= 5.383570D-02
MO Center= -1.0D-16, -8.5D-16, 3.8D-16, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.323910 1 Cl py 20 -0.604509 1 Cl py
25 -0.516848 1 Cl pz 21 0.235998 1 Cl pz
17 -0.155335 1 Cl py 8 0.125322 1 Cl py
23 0.123214 1 Cl px 14 -0.116450 1 Cl py
18 0.060642 1 Cl pz 19 -0.056261 1 Cl px
Vector 14 Occ=0.000000D+00 E= 4.173806D-01
MO Center= -3.2D-13, -4.1D-13, -4.7D-15, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.113463 1 Cl s 5 -3.549229 1 Cl s
32 -2.193348 1 Cl dxx 35 -2.193348 1 Cl dyy
37 -2.193348 1 Cl dzz 22 -1.583249 1 Cl s
26 -0.190043 1 Cl dxx 29 -0.190043 1 Cl dyy
31 -0.190043 1 Cl dzz 3 0.126329 1 Cl s
Vector 15 Occ=0.000000D+00 E= 4.242358D-01
MO Center= 1.1D-13, 5.1D-13, 7.8D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.145458 1 Cl py 24 -1.265046 1 Cl py
17 -1.058375 1 Cl py 19 0.558699 1 Cl px
23 -0.329431 1 Cl px 16 -0.275611 1 Cl px
8 0.226990 1 Cl py 14 -0.104487 1 Cl py
7 0.059110 1 Cl px 11 0.043408 1 Cl py
Vector 16 Occ=0.000000D+00 E= 4.242358D-01
MO Center= 2.1D-13, -5.2D-14, 6.9D-15, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.144629 1 Cl px 23 -1.264556 1 Cl px
16 -1.057965 1 Cl px 20 -0.559785 1 Cl py
24 0.330071 1 Cl py 17 0.276147 1 Cl py
7 0.226902 1 Cl px 13 -0.104447 1 Cl px
21 0.064817 1 Cl pz 8 -0.059225 1 Cl py
Vector 17 Occ=0.000000D+00 E= 4.242358D-01
MO Center= 1.7D-15, -1.3D-15, -1.2D-14, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.216063 1 Cl pz 25 -1.306677 1 Cl pz
18 -1.093205 1 Cl pz 9 0.234460 1 Cl pz
15 -0.107925 1 Cl pz 19 -0.073594 1 Cl px
12 0.044837 1 Cl pz 23 0.043394 1 Cl px
16 0.036305 1 Cl px 20 -0.025356 1 Cl py
Vector 18 Occ=0.000000D+00 E= 4.446138D-01
MO Center= 8.8D-15, -5.9D-14, 1.8D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.872084 1 Cl dyy 32 -0.566208 1 Cl dxx
37 -0.305876 1 Cl dzz 29 0.209004 1 Cl dyy
26 -0.135698 1 Cl dxx 31 -0.073307 1 Cl dzz
Vector 19 Occ=0.000000D+00 E= 4.446138D-01
MO Center= -2.5D-16, -4.9D-16, 3.7D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.830398 1 Cl dzz 32 -0.680096 1 Cl dxx
31 0.199014 1 Cl dzz 26 -0.162992 1 Cl dxx
35 -0.150303 1 Cl dyy 29 -0.036022 1 Cl dyy
Vector 20 Occ=0.000000D+00 E= 4.454151D-01
MO Center= 1.7D-16, -6.3D-16, 1.0D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.165759 1 Cl dyz 33 -0.973494 1 Cl dxy
30 0.279861 1 Cl dyz 27 -0.233705 1 Cl dxy
34 0.204048 1 Cl dxz 28 0.048986 1 Cl dxz
Vector 21 Occ=0.000000D+00 E= 4.454151D-01
MO Center= -1.1D-15, 3.9D-16, -1.3D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.483808 1 Cl dxz 36 -0.362577 1 Cl dyz
28 0.356215 1 Cl dxz 33 -0.123174 1 Cl dxy
30 -0.087043 1 Cl dyz 27 -0.029570 1 Cl dxy
Vector 22 Occ=0.000000D+00 E= 4.454151D-01
MO Center= 1.5D-15, -1.4D-16, 9.7D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.177054 1 Cl dxy 36 0.926209 1 Cl dyz
34 0.324035 1 Cl dxz 27 0.282573 1 Cl dxy
30 0.222353 1 Cl dyz 28 0.077790 1 Cl dxz
Vector 23 Occ=0.000000D+00 E= 1.577602D+00
MO Center= -4.4D-15, -3.8D-16, -3.3D-16, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.327498 1 Cl s 32 -3.841939 1 Cl dxx
35 -3.841939 1 Cl dyy 37 -3.841939 1 Cl dzz
4 -1.530964 1 Cl s 22 -0.913008 1 Cl s
26 -0.766431 1 Cl dxx 29 -0.766431 1 Cl dyy
31 -0.766431 1 Cl dzz 3 -0.215714 1 Cl s
Vector 24 Occ=0.000000D+00 E= 2.195656D+00
MO Center= 3.9D-15, -2.2D-15, -6.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.068682 1 Cl px 13 1.947711 1 Cl px
19 1.191250 1 Cl px 7 -0.772086 1 Cl px
23 -0.528676 1 Cl px 10 -0.255056 1 Cl px
17 -0.241071 1 Cl py 14 0.226974 1 Cl py
18 -0.203673 1 Cl pz 15 0.191762 1 Cl pz
Vector 25 Occ=0.000000D+00 E= 2.195656D+00
MO Center= -1.8D-15, 3.1D-15, -4.9D-18, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.517096 1 Cl pz 17 -1.441220 1 Cl py
15 -1.428381 1 Cl pz 14 1.356942 1 Cl py
21 -0.873619 1 Cl pz 20 0.829926 1 Cl py
9 0.566220 1 Cl pz 8 -0.537901 1 Cl py
25 0.387712 1 Cl pz 24 -0.368321 1 Cl py
Vector 26 Occ=0.000000D+00 E= 2.195656D+00
MO Center= -1.6D-15, 3.8D-15, 7.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.497936 1 Cl py 18 -1.426877 1 Cl pz
14 1.410340 1 Cl py 15 1.343438 1 Cl pz
20 0.862586 1 Cl py 21 0.821667 1 Cl pz
8 -0.559068 1 Cl py 9 -0.532548 1 Cl pz
24 -0.382815 1 Cl py 25 -0.364655 1 Cl pz
Vector 27 Occ=0.000000D+00 E= 2.298198D+00
MO Center= 8.8D-16, -7.3D-15, -4.3D-17, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.961265 1 Cl dyy 26 0.952084 1 Cl dxx
35 0.604266 1 Cl dyy 32 -0.598495 1 Cl dxx
Vector 28 Occ=0.000000D+00 E= 2.298198D+00
MO Center= -1.3D-15, 2.6D-16, 2.3D-15, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.104673 1 Cl dzz 37 -0.694415 1 Cl dzz
26 -0.560287 1 Cl dxx 29 -0.544386 1 Cl dyy
32 0.352205 1 Cl dxx 35 0.342209 1 Cl dyy
Vector 29 Occ=0.000000D+00 E= 2.298634D+00
MO Center= 3.0D-16, 1.1D-15, -3.7D-15, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.890586 1 Cl dyz 36 -1.188946 1 Cl dyz
28 -0.238059 1 Cl dxz 27 -0.172545 1 Cl dxy
34 0.149710 1 Cl dxz 33 0.108510 1 Cl dxy
Vector 30 Occ=0.000000D+00 E= 2.298634D+00
MO Center= 2.1D-15, 4.4D-15, 5.5D-15, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.493228 1 Cl dxz 27 1.159602 1 Cl dxy
34 -0.939057 1 Cl dxz 33 -0.729247 1 Cl dxy
30 0.293856 1 Cl dyz 36 -0.184799 1 Cl dyz
Vector 31 Occ=0.000000D+00 E= 2.298634D+00
MO Center= 2.5D-15, -2.1D-15, 1.6D-15, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.512055 1 Cl dxy 28 -1.172330 1 Cl dxz
33 -0.950897 1 Cl dxy 34 0.737251 1 Cl dxz
Vector 32 Occ=0.000000D+00 E= 4.332875D+00
MO Center= -5.4D-17, 1.4D-16, 9.1D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.682153 1 Cl s 6 7.112903 1 Cl s
4 -3.524308 1 Cl s 32 -3.318802 1 Cl dxx
35 -3.318802 1 Cl dyy 37 -3.318802 1 Cl dzz
26 -3.087978 1 Cl dxx 29 -3.087978 1 Cl dyy
31 -3.087978 1 Cl dzz 22 -0.511079 1 Cl s
Vector 33 Occ=0.000000D+00 E= 1.410490D+01
MO Center= 6.9D-17, -4.3D-17, -2.6D-17, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.116712 1 Cl s 3 -3.136313 1 Cl s
6 3.101497 1 Cl s 26 -2.487250 1 Cl dxx
29 -2.487250 1 Cl dyy 31 -2.487250 1 Cl dzz
32 -1.522686 1 Cl dxx 35 -1.522686 1 Cl dyy
37 -1.522686 1 Cl dzz 4 1.484993 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.560032D+01
MO Center= -1.0D-17, -9.6D-18, 1.6D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.414813 1 Cl px 7 3.378787 1 Cl px
13 -2.389110 1 Cl px 16 1.226511 1 Cl px
19 -0.568253 1 Cl px 11 -0.276799 1 Cl py
8 -0.273879 1 Cl py 23 0.251645 1 Cl px
12 -0.247223 1 Cl pz 9 -0.244615 1 Cl pz
Vector 35 Occ=0.000000D+00 E= 2.560032D+01
MO Center= -2.1D-17, 5.7D-17, -3.6D-17, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.420475 1 Cl py 8 3.384389 1 Cl py
14 -2.393071 1 Cl py 17 1.228545 1 Cl py
20 -0.569196 1 Cl py 10 0.264965 1 Cl px
7 0.262170 1 Cl px 24 0.252062 1 Cl py
13 -0.185378 1 Cl px 12 -0.169798 1 Cl pz
Vector 36 Occ=0.000000D+00 E= 2.560032D+01
MO Center= 5.0D-17, 6.2D-18, 3.3D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.421803 1 Cl pz 9 3.385703 1 Cl pz
15 -2.394000 1 Cl pz 18 1.229022 1 Cl pz
21 -0.569417 1 Cl pz 10 0.259866 1 Cl px
7 0.257125 1 Cl px 25 0.252160 1 Cl pz
13 -0.181811 1 Cl px 11 0.149734 1 Cl py
Vector 37 Occ=0.000000D+00 E= 2.201268D+02
MO Center= -5.1D-19, -1.3D-18, -8.1D-19, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.978261 1 Cl s 3 -1.761859 1 Cl s
1 -1.554891 1 Cl s 5 1.149311 1 Cl s
4 0.809883 1 Cl s 6 0.697607 1 Cl s
26 -0.590743 1 Cl dxx 29 -0.590743 1 Cl dyy
31 -0.590743 1 Cl dzz 32 -0.339428 1 Cl dxx
Task times cpu: 2.8s wall: 2.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-blyp-Cl1-84673.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 0.26378462102500955
Task times cpu: 1.2s wall: 1.3s
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-blyp-Cl1-84673.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 1.0533022048417553
Task times cpu: 1.2s wall: 1.2s
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: 953 953 1.26e+05 2906 1149 0 0 5111
number of processes/call 1.00e+00 1.09e+00 1.07e+00 0.00e+00 0.00e+00
bytes total: 2.61e+07 5.82e+06 1.25e+07 0.00e+00 0.00e+00 4.09e+04
bytes remote: 3.73e+05 1.87e+05 3.32e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 415288 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 80104 29278024
maximum total K-bytes 81 29279
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. 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, L. Jensen, 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: 10.9s wall: 11.1s
# MYMACHINENAME: Eric Bylaska - we13550.emsl.pnl.gov :MYMACHINENAME