Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=43599
bylaska@archive.emsl.pnl.gov:chemdb2/88/52/nwchemarrows.out-868606-2017-7-28-5:37:1
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 75637 ########################
#
# NWChemJobId: 597ac43a49db98142ec2b699
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Jul 27 21:57:08 2017
# - adding tag osmiles:Sc1cccc(Cl)c1:osmiles to input deck.
#
# - pubchem_synonyms = ['3-CHLOROBENZENETHIOL', '3-Chlorothiophenol', '2037-31-2', 'm-Chlorothiophenol', 'Benzenethiol, 3-chloro-', 'm-Chlorobenzenethiol', '3-chlorobenzene-1-thiol', 'Benzenethiol, m-chloro-', '3-Chloro thiophenol', '3-Chloro-benzenethio
#
# - queue_number = 75637
# - mformula = C6Cl1H5S1
# - name = Sc1cccc(Cl)c1
# - smiles = Sc1cccc(c1)Cl
# - csmiles = Sc1cccc(c1)Cl
# - InChI = InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H
# - InChIKey = CQJDYPZUDYXHLM-UHFFFAOYSA-N
# - pubchem_cid = 16257
# - pubchem_smiles = C1=CC(=CC(=C1)Cl)S
# - pubchem_iupac = 3-chlorobenzenethiol
# - pubchem_synonym0 = 3-CHLOROBENZENETHIOL
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovb
# - solvation_type =
# - 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
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# H __ Cl
# __ __/ \__ __
# \_ __/ __ \__ _/
# \__ _/ _/ \__ _/
# \_ __/ __/ \__ _/
# \_/ _/ \__/
# | _/ |
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ | |
# |_ \_ _
# _/ \_ \__ _/ \_
# __/ \_ \_ __/ \_
# _/ \__ \_ _/ \_
# __/ \_ __/ \__
# \_ _/
# H \__/ H
# |
# |
# |
# |
# |
# |
# |
#
#
#
# S
#
# _
# _/
# __/
#
# H
#
#
#
#
#
title "swnc: ovb theory=pspw xc=pbe formula=C6Cl1H5S1 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:Sc1cccc(Cl)c1:osmiles
echo
start pspw-pbe-C6Cl1H5S1-75637
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
S 0.99918 0.05413 0.22500
C 2.77003 0.05476 0.03981
C 3.48781 1.25429 -0.01654
C 4.87800 1.23891 -0.15540
C 5.55599 0.02314 -0.23692
C 4.84087 -1.17136 -0.17634
C 3.45335 -1.16221 -0.03605
Cl 5.67915 -2.67134 -0.27665
H 0.79202 1.34145 -0.08700
H 2.97760 2.21238 0.04916
H 5.43104 2.17391 -0.19858
H 6.63746 0.01327 -0.34564
H 2.90890 -2.10163 0.01295
end
nwpw
cutoff 50.0
mult 1
xc pbe96
lmbfgs
end
nwpw
simulation_cell
fcc 38.0
boundary_conditions aperiodic
end
end
driver; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
nwpw
virtual 8
dplot
orbital 1 homo-restricted.cube
density total density.cube
end
end
task pspw energy ignore
task pspw pspw_dplot
nwpw
dplot
vectors pspw-pbe-C6Cl1H5S1-75637.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 75637 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
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 = we16124
program = /home/bylaska/bin/nwchem
date = Thu Jul 27 22:13:05 2017
compiled = Thu_Jan_12_13:37:46_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 28995
ga revision = 10747
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-pbe-C6Cl1H5S1-75637.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.db
status = startup
nproc = 2
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/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=pbe formula=C6Cl1H5S1 charge=0 mult=1 machinejob:Shirky
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.80076257 0.58767243 0.29474054
2 C 6.0000 -1.02991257 0.58830243 0.10955054
3 C 6.0000 -0.31213257 1.78783243 0.05320054
4 C 6.0000 1.07805743 1.77245243 -0.08565946
5 C 6.0000 1.75604743 0.55668243 -0.16717946
6 C 6.0000 1.04092743 -0.63781757 -0.10659946
7 C 6.0000 -0.34659257 -0.62866757 0.03369054
8 Cl 17.0000 1.87920743 -2.13779757 -0.20690946
9 H 1.0000 -3.00792257 1.87499243 -0.01725946
10 H 1.0000 -0.82234257 2.74592243 0.11890054
11 H 1.0000 1.63109743 2.70745243 -0.12883946
12 H 1.0000 2.83751743 0.54681243 -0.27589946
13 H 1.0000 -0.89104257 -1.56808757 0.08269054
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 455.5263381128
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 1.78051
2 Stretch 1 9 1.34069
3 Stretch 2 3 1.39902
4 Stretch 2 7 1.39775
5 Stretch 3 4 1.39719
6 Stretch 3 10 1.08746
7 Stretch 4 5 1.39442
8 Stretch 4 11 1.08717
9 Stretch 5 6 1.39352
10 Stretch 5 12 1.08697
11 Stretch 6 7 1.39462
12 Stretch 6 8 1.72125
13 Stretch 7 13 1.08689
14 Bend 1 2 3 120.98204
15 Bend 1 2 7 119.44302
16 Bend 2 1 9 97.41960
17 Bend 2 3 4 120.33486
18 Bend 2 3 10 120.81434
19 Bend 2 7 6 119.83830
20 Bend 2 7 13 120.34439
21 Bend 3 2 7 119.57145
22 Bend 3 4 5 119.94620
23 Bend 3 4 11 120.04148
24 Bend 4 3 10 118.85061
25 Bend 4 5 6 119.68988
26 Bend 4 5 12 119.83618
27 Bend 5 4 11 120.01227
28 Bend 5 6 7 120.61791
29 Bend 5 6 8 119.63872
30 Bend 6 5 12 120.47388
31 Bend 6 7 13 119.81729
32 Bend 7 6 8 119.74336
33 Torsion 1 2 3 4 179.68015
34 Torsion 1 2 3 10 -0.15916
35 Torsion 1 2 7 6 -179.77166
36 Torsion 1 2 7 13 0.27590
37 Torsion 2 3 4 5 -0.07349
38 Torsion 2 3 4 11 -179.99395
39 Torsion 2 7 6 5 0.23900
40 Torsion 2 7 6 8 -179.72508
41 Torsion 3 2 1 9 15.34384
42 Torsion 3 2 7 6 -0.44501
43 Torsion 3 2 7 13 179.60255
44 Torsion 3 4 5 6 -0.13569
45 Torsion 3 4 5 12 179.95643
46 Torsion 4 3 2 7 0.36411
47 Torsion 4 5 6 7 0.05302
48 Torsion 4 5 6 8 -179.98286
49 Torsion 5 4 3 10 179.76895
50 Torsion 5 6 7 13 -179.80830
51 Torsion 6 5 4 11 179.78479
52 Torsion 7 2 1 9 -165.33926
53 Torsion 7 2 3 10 -179.47520
54 Torsion 7 6 5 12 179.96030
55 Torsion 8 6 5 12 -0.07558
56 Torsion 8 6 7 13 0.22761
57 Torsion 10 3 4 11 -0.15151
58 Torsion 11 4 5 12 -0.12309
XYZ format geometry
-------------------
13
geometry
S -2.80076257 0.58767243 0.29474054
C -1.02991257 0.58830243 0.10955054
C -0.31213257 1.78783243 0.05320054
C 1.07805743 1.77245243 -0.08565946
C 1.75604743 0.55668243 -0.16717946
C 1.04092743 -0.63781757 -0.10659946
C -0.34659257 -0.62866757 0.03369054
Cl 1.87920743 -2.13779757 -0.20690946
H -3.00792257 1.87499243 -0.01725946
H -0.82234257 2.74592243 0.11890054
H 1.63109743 2.70745243 -0.12883946
H 2.83751743 0.54681243 -0.27589946
H -0.89104257 -1.56808757 0.08269054
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 S | 3.36467 | 1.78051
3 C | 2 C | 2.64376 | 1.39902
4 C | 3 C | 2.64031 | 1.39719
5 C | 4 C | 2.63508 | 1.39442
6 C | 5 C | 2.63337 | 1.39352
7 C | 2 C | 2.64136 | 1.39775
7 C | 6 C | 2.63546 | 1.39462
8 Cl | 6 C | 3.25270 | 1.72125
9 H | 1 S | 2.53354 | 1.34069
10 H | 3 C | 2.05500 | 1.08746
11 H | 4 C | 2.05446 | 1.08717
12 H | 5 C | 2.05407 | 1.08697
13 H | 7 C | 2.05393 | 1.08689
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 S | 9 H | 97.42
1 S | 2 C | 3 C | 120.98
1 S | 2 C | 7 C | 119.44
3 C | 2 C | 7 C | 119.57
2 C | 3 C | 4 C | 120.33
2 C | 3 C | 10 H | 120.81
4 C | 3 C | 10 H | 118.85
3 C | 4 C | 5 C | 119.95
3 C | 4 C | 11 H | 120.04
5 C | 4 C | 11 H | 120.01
4 C | 5 C | 6 C | 119.69
4 C | 5 C | 12 H | 119.84
6 C | 5 C | 12 H | 120.47
5 C | 6 C | 7 C | 120.62
5 C | 6 C | 8 Cl | 119.64
7 C | 6 C | 8 Cl | 119.74
2 C | 7 C | 6 C | 119.84
2 C | 7 C | 13 H | 120.34
6 C | 7 C | 13 H | 119.82
------------------------------------------------------------------------------
number of included internuclear angles: 19
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=pbe formula=C6Cl1H5S1 charge=0 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) = 1.0D-07
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 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58
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 S 16.0000 -2.80076257 0.58767243 0.29474054
2 C 6.0000 -1.02991257 0.58830243 0.10955054
3 C 6.0000 -0.31213257 1.78783243 0.05320054
4 C 6.0000 1.07805743 1.77245243 -0.08565946
5 C 6.0000 1.75604743 0.55668243 -0.16717946
6 C 6.0000 1.04092743 -0.63781757 -0.10659946
7 C 6.0000 -0.34659257 -0.62866757 0.03369054
8 Cl 17.0000 1.87920743 -2.13779757 -0.20690946
9 H 1.0000 -3.00792257 1.87499243 -0.01725946
10 H 1.0000 -0.82234257 2.74592243 0.11890054
11 H 1.0000 1.63109743 2.70745243 -0.12883946
12 H 1.0000 2.83751743 0.54681243 -0.27589946
13 H 1.0000 -0.89104257 -1.56808757 0.08269054
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 455.5263381128
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 22:13:05 2017 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for S
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/S.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for C
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for Cl
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Cl.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to:
Generating 1d pseudopotential for H
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
random planewave guess, initial psi:pspw-pbe-C6Cl1H5S1-75637.movecs
- spin, nalpha, nbeta: 1 21 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
Warning - Gram-Schmidt being performed on psi: 21.000000000000000 14.209547056262926 21.000000000000014 6.7904529437370744
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.278 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 17447 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 7203 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 22:13:57 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.5973093007E+02 -0.90585E+00 0.47701E+01
- 10 steepest descent iterations performed
20 -0.6224177671E+02 -0.38539E-01 0.43852E-01
- 10 steepest descent iterations performed
30 -0.6232826443E+02 -0.54631E-03 0.13122E-02
40 -0.6232980809E+02 -0.88305E-05 0.19254E-04
50 -0.6232982279E+02 -0.10904E-06 0.17005E-06
60 -0.6232982285E+02 -0.57801E-07 0.14127E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 22:14:51 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6232982285E+02 ( -0.47946E+01/ion)
total orbital energy: -0.1931719955E+02 ( -0.91987E+00/electron)
hartree energy : 0.2125458904E+03 ( 0.10121E+02/electron)
exc-corr energy : -0.1749560999E+02 ( -0.83312E+00/electron)
ion-ion energy : 0.1645036281E+03 ( 0.12654E+02/ion)
kinetic (planewave) : 0.3544465745E+02 ( 0.16878E+01/electron)
V_local (planewave) : -0.4624642231E+03 ( -0.22022E+02/electron)
V_nl (planewave) : 0.5135834298E+01 ( 0.24456E+00/electron)
V_Coul (planewave) : 0.4250917808E+03 ( 0.20242E+02/electron)
V_xc. (planewave) : -0.2252524904E+02 ( -0.10726E+01/electron)
Virial Coefficient : -0.1544996085E+01
orbital energies:
-0.2078566E+00 ( -5.656eV)
-0.2333959E+00 ( -6.351eV)
-0.2736184E+00 ( -7.446eV)
-0.2817833E+00 ( -7.668eV)
-0.3107670E+00 ( -8.456eV)
-0.3202172E+00 ( -8.714eV)
-0.3366369E+00 ( -9.160eV)
-0.3550459E+00 ( -9.661eV)
-0.3721977E+00 ( -10.128eV)
-0.3970003E+00 ( -10.803eV)
-0.4002511E+00 ( -10.891eV)
-0.4295624E+00 ( -11.689eV)
-0.4448297E+00 ( -12.105eV)
-0.4801663E+00 ( -13.066eV)
-0.5515971E+00 ( -15.010eV)
-0.5665676E+00 ( -15.417eV)
-0.6568549E+00 ( -17.874eV)
-0.6866850E+00 ( -18.686eV)
-0.7309644E+00 ( -19.891eV)
-0.7883008E+00 ( -21.451eV)
-0.8343014E+00 ( -22.703eV)
Total PSPW energy : -0.6232982285E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2190, 0.3697, -0.0235 )
spin down ( 0.2190, 0.3697, -0.0235 )
total ( 0.2190, 0.3697, -0.0235 )
ionic ( 0.2179, 0.3880, -0.0249 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0453, 0.7692, -0.0551 ) au
|mu| = 0.7725 au, 1.9633 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.523354E+02
main loop : 0.535391E+02
epilogue : 0.851591E-01
total : 0.105960E+03
cputime/step: 0.359323E+00 ( 149 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.105961E+03 0.711149E+00 100.0 %
i/o time : 0.514209E+02 0.345107E+00 48.5 %
FFTs : 0.124803E+02 0.837604E-01 11.8 %
dot products : 0.180301E+01 0.121007E-01 1.7 %
geodesic : 0.554886E+01 0.372407E-01 5.2 %
fmf_dgemm : 0.525339E+01 0.352576E-01 5.0 %
m_diagonalize : 0.105948E-01 0.711061E-04 0.0 %
exchange correlation : 0.836814E+01 0.561620E-01 7.9 %
local pseudopotentials : 0.283188E+00 0.190059E-02 0.3 %
non-local pseudopotentials : 0.620623E+01 0.416526E-01 5.9 %
structure factors : 0.274745E+00 0.184392E-02 0.3 %
phase factors : 0.400533E-04 0.268814E-06 0.0 %
masking and packing : 0.219608E+01 0.147388E-01 2.1 %
queue fft : 0.178951E+02 0.120102E+00 16.9 %
queue fft (serial) : 0.818704E+01 0.549466E-01 7.7 %
queue fft (message passing): 0.902003E+01 0.605371E-01 8.5 %
non-local psp FFM : 0.151469E+01 0.101657E-01 1.4 %
non-local psp FMF : 0.431865E+01 0.289842E-01 4.1 %
non-local psp FFM A : 0.134987E+00 0.905955E-03 0.1 %
non-local psp FFM B : 0.125198E+01 0.840255E-02 1.2 %
>>> JOB COMPLETED AT Thu Jul 27 22:14:51 2017 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 22:14:51 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:S.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/S.vpp
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Cl.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C6Cl1H5S1-75637.movecs
new_filename: pspw-pbe-C6Cl1H5S1-75637.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 50886 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 20483 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 22:17:31 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6252681731E+02 -0.20323E-04 0.45058E-02
20 -0.6252685184E+02 -0.31913E-06 0.94756E-06
30 -0.6252685239E+02 -0.76276E-07 0.60089E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 22:18:33 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6252685239E+02 ( -0.48098E+01/ion)
total orbital energy: -0.1923610036E+02 ( -0.91600E+00/electron)
hartree energy : 0.2128334079E+03 ( 0.10135E+02/electron)
exc-corr energy : -0.1752948886E+02 ( -0.83474E+00/electron)
ion-ion energy : 0.1645036281E+03 ( 0.12654E+02/ion)
kinetic (planewave) : 0.3603807747E+02 ( 0.17161E+01/electron)
V_local (planewave) : -0.4630876315E+03 ( -0.22052E+02/electron)
V_nl (planewave) : 0.4715154520E+01 ( 0.22453E+00/electron)
V_Coul (planewave) : 0.4256668158E+03 ( 0.20270E+02/electron)
V_xc. (planewave) : -0.2256851662E+02 ( -0.10747E+01/electron)
Virial Coefficient : -0.1533771547E+01
orbital energies:
-0.2081376E+00 ( -5.664eV)
-0.2337388E+00 ( -6.360eV)
-0.2734474E+00 ( -7.441eV)
-0.2807729E+00 ( -7.640eV)
-0.3101970E+00 ( -8.441eV)
-0.3195961E+00 ( -8.697eV)
-0.3355190E+00 ( -9.130eV)
-0.3544337E+00 ( -9.645eV)
-0.3715338E+00 ( -10.110eV)
-0.3963244E+00 ( -10.785eV)
-0.3998508E+00 ( -10.881eV)
-0.4276473E+00 ( -11.637eV)
-0.4427969E+00 ( -12.049eV)
-0.4791754E+00 ( -13.039eV)
-0.5480949E+00 ( -14.915eV)
-0.5629065E+00 ( -15.318eV)
-0.6529114E+00 ( -17.767eV)
-0.6814949E+00 ( -18.545eV)
-0.7265634E+00 ( -19.771eV)
-0.7837971E+00 ( -21.328eV)
-0.8291108E+00 ( -22.561eV)
Total PSPW energy : -0.6252685239E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2190, 0.3696, -0.0235 )
spin down ( 0.2190, 0.3696, -0.0235 )
total ( 0.2190, 0.3696, -0.0235 )
ionic ( 0.2179, 0.3880, -0.0249 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0449, 0.7713, -0.0559 ) au
|mu| = 0.7746 au, 1.9687 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.158959E+03
main loop : 0.637575E+02
epilogue : 0.237142E+00
total : 0.222953E+03
cputime/step: 0.118069E+01 ( 54 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.222955E+03 0.412879E+01 100.0 %
i/o time : 0.148726E+03 0.275419E+01 66.7 %
FFTs : 0.147498E+02 0.273145E+00 6.6 %
dot products : 0.180348E+01 0.333978E-01 0.8 %
geodesic : 0.730856E+01 0.135344E+00 3.3 %
fmf_dgemm : 0.699340E+01 0.129507E+00 3.1 %
m_diagonalize : 0.507162E-02 0.939189E-04 0.0 %
exchange correlation : 0.102641E+02 0.190077E+00 4.6 %
local pseudopotentials : 0.834504E+00 0.154538E-01 0.4 %
non-local pseudopotentials : 0.635125E+01 0.117616E+00 2.8 %
structure factors : 0.288876E+00 0.534956E-02 0.1 %
phase factors : 0.481606E-04 0.891862E-06 0.0 %
masking and packing : 0.257668E+01 0.477163E-01 1.2 %
queue fft : 0.218084E+02 0.403858E+00 9.8 %
queue fft (serial) : 0.935528E+01 0.173246E+00 4.2 %
queue fft (message passing): 0.116505E+02 0.215749E+00 5.2 %
non-local psp FFM : 0.170542E+01 0.315818E-01 0.8 %
non-local psp FMF : 0.418880E+01 0.775703E-01 1.9 %
non-local psp FFM A : 0.195614E+00 0.362248E-02 0.1 %
non-local psp FFM B : 0.139021E+01 0.257446E-01 0.6 %
>>> JOB COMPLETED AT Thu Jul 27 22:18:34 2017 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 22:18:34 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:S.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/S.vpp
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Cl.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C6Cl1H5S1-75637.movecs
new_filename: pspw-pbe-C6Cl1H5S1-75637.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 96169 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 37540 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 22:23:40 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6255784438E+02 -0.88127E-06 0.36882E-03
20 -0.6255784618E+02 -0.86510E-07 0.48902E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 22:25:08 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6255784618E+02 ( -0.48121E+01/ion)
total orbital energy: -0.1923495158E+02 ( -0.91595E+00/electron)
hartree energy : 0.2128667207E+03 ( 0.10137E+02/electron)
exc-corr energy : -0.1753657655E+02 ( -0.83508E+00/electron)
ion-ion energy : 0.1645036281E+03 ( 0.12654E+02/ion)
kinetic (planewave) : 0.3610204644E+02 ( 0.17191E+01/electron)
V_local (planewave) : -0.4631840950E+03 ( -0.22056E+02/electron)
V_nl (planewave) : 0.4690430192E+01 ( 0.22335E+00/electron)
V_Coul (planewave) : 0.4257334414E+03 ( 0.20273E+02/electron)
V_xc. (planewave) : -0.2257677457E+02 ( -0.10751E+01/electron)
Virial Coefficient : -0.1532793940E+01
orbital energies:
-0.2082331E+00 ( -5.666eV)
-0.2338032E+00 ( -6.362eV)
-0.2735012E+00 ( -7.442eV)
-0.2805482E+00 ( -7.634eV)
-0.3103123E+00 ( -8.444eV)
-0.3195668E+00 ( -8.696eV)
-0.3357605E+00 ( -9.137eV)
-0.3546309E+00 ( -9.650eV)
-0.3715308E+00 ( -10.110eV)
-0.3964528E+00 ( -10.788eV)
-0.4000366E+00 ( -10.886eV)
-0.4276004E+00 ( -11.636eV)
-0.4428791E+00 ( -12.051eV)
-0.4792791E+00 ( -13.042eV)
-0.5479256E+00 ( -14.910eV)
-0.5626351E+00 ( -15.310eV)
-0.6527079E+00 ( -17.761eV)
-0.6811322E+00 ( -18.535eV)
-0.7263461E+00 ( -19.765eV)
-0.7836963E+00 ( -21.326eV)
-0.8288977E+00 ( -22.556eV)
Total PSPW energy : -0.6255784618E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2190, 0.3697, -0.0235 )
spin down ( 0.2190, 0.3697, -0.0235 )
total ( 0.2190, 0.3697, -0.0235 )
ionic ( 0.2179, 0.3880, -0.0249 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0451, 0.7672, -0.0557 ) au
|mu| = 0.7706 au, 1.9585 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.304202E+03
main loop : 0.900453E+02
epilogue : 0.155597E+01
total : 0.395803E+03
cputime/step: 0.243366E+01 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.395805E+03 0.106974E+02 100.0 %
i/o time : 0.290876E+03 0.786152E+01 73.5 %
FFTs : 0.205092E+02 0.554304E+00 5.2 %
dot products : 0.220437E+01 0.595776E-01 0.6 %
geodesic : 0.874708E+01 0.236408E+00 2.2 %
fmf_dgemm : 0.827710E+01 0.223705E+00 2.1 %
m_diagonalize : 0.350546E-02 0.947421E-04 0.0 %
exchange correlation : 0.141556E+02 0.382583E+00 3.6 %
local pseudopotentials : 0.161308E+01 0.435967E-01 0.4 %
non-local pseudopotentials : 0.853877E+01 0.230778E+00 2.2 %
structure factors : 0.321697E+00 0.869452E-02 0.1 %
phase factors : 0.569820E-04 0.154006E-05 0.0 %
masking and packing : 0.702737E+01 0.189929E+00 1.8 %
queue fft : 0.309160E+02 0.835567E+00 7.8 %
queue fft (serial) : 0.134761E+02 0.364218E+00 3.4 %
queue fft (message passing): 0.164386E+02 0.444286E+00 4.2 %
non-local psp FFM : 0.207999E+01 0.562159E-01 0.5 %
non-local psp FMF : 0.605798E+01 0.163729E+00 1.5 %
non-local psp FFM A : 0.292613E+00 0.790846E-02 0.1 %
non-local psp FFM B : 0.163509E+01 0.441916E-01 0.4 %
>>> JOB COMPLETED AT Thu Jul 27 22:25:10 2017 <<<
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 22:25:10 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:S.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/S.vpp
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:Cl.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/Cl.vpp
pseudopotential is not correctly formatted:H.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C6Cl1H5S1-75637.movecs
new_filename: pspw-pbe-C6Cl1H5S1-75637.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 22:32:06 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256268200E+02 -0.61245E-07 0.33899E-04
20 -0.6256268205E+02 -0.50699E-07 0.34847E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 22:33:36 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256268205E+02 ( -0.48125E+01/ion)
total orbital energy: -0.1923387037E+02 ( -0.91590E+00/electron)
hartree energy : 0.2128728108E+03 ( 0.10137E+02/electron)
exc-corr energy : -0.1753802655E+02 ( -0.83514E+00/electron)
ion-ion energy : 0.1645036281E+03 ( 0.12654E+02/ion)
kinetic (planewave) : 0.3611757311E+02 ( 0.17199E+01/electron)
V_local (planewave) : -0.4632000813E+03 ( -0.22057E+02/electron)
V_nl (planewave) : 0.4681413901E+01 ( 0.22292E+00/electron)
V_Coul (planewave) : 0.4257456215E+03 ( 0.20274E+02/electron)
V_xc. (planewave) : -0.2257839754E+02 ( -0.10752E+01/electron)
Virial Coefficient : -0.1532534961E+01
orbital energies:
-0.2082427E+00 ( -5.667eV)
-0.2338128E+00 ( -6.362eV)
-0.2735006E+00 ( -7.442eV)
-0.2805450E+00 ( -7.634eV)
-0.3103405E+00 ( -8.445eV)
-0.3195680E+00 ( -8.696eV)
-0.3358233E+00 ( -9.138eV)
-0.3546619E+00 ( -9.651eV)
-0.3715198E+00 ( -10.110eV)
-0.3964753E+00 ( -10.789eV)
-0.4000578E+00 ( -10.886eV)
-0.4275798E+00 ( -11.635eV)
-0.4429301E+00 ( -12.053eV)
-0.4792803E+00 ( -13.042eV)
-0.5478539E+00 ( -14.908eV)
-0.5625550E+00 ( -15.308eV)
-0.6526073E+00 ( -17.758eV)
-0.6809858E+00 ( -18.531eV)
-0.7262402E+00 ( -19.762eV)
-0.7835799E+00 ( -21.322eV)
-0.8287752E+00 ( -22.552eV)
Total PSPW energy : -0.6256268205E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2190, 0.3697, -0.0235 )
spin down ( 0.2190, 0.3697, -0.0235 )
total ( 0.2190, 0.3697, -0.0235 )
ionic ( 0.2179, 0.3880, -0.0249 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0450, 0.7674, -0.0557 ) au
|mu| = 0.7708 au, 1.9590 Debye
Translation force removed: ( 0.00113 -0.00059 -0.00006)
============= Ion Gradients =================
Ion Forces:
1 S ( 0.004326 -0.005170 -0.000159 )
2 C ( 0.002427 0.007459 -0.000989 )
3 C ( 0.005830 0.005227 -0.000879 )
4 C ( -0.008862 -0.006526 0.000300 )
5 C ( 0.004249 0.004241 -0.000390 )
6 C ( -0.009237 0.015264 0.001908 )
7 C ( -0.003694 -0.003123 0.000630 )
8 Cl ( -0.000218 -0.002588 -0.000071 )
9 H ( 0.001193 0.000964 0.000217 )
10 H ( 0.001513 -0.007843 -0.000152 )
11 H ( -0.005646 -0.007099 0.000341 )
12 H ( -0.010200 -0.001081 0.000941 )
13 H ( 0.003515 0.007712 -0.001040 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.317433E-01
|F|/nion = 0.244179E-02
max|Fatom|= 0.179436E-01 ( 0.923eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.414294E+03
main loop : 0.960390E+02
epilogue : 0.314486E+01
total : 0.513478E+03
cputime/step: 0.355700E+01 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.513479E+03 0.190177E+02 100.0 %
i/o time : 0.399532E+03 0.147975E+02 77.8 %
FFTs : 0.201215E+02 0.745242E+00 3.9 %
dot products : 0.256200E+01 0.948890E-01 0.5 %
geodesic : 0.960071E+01 0.355582E+00 1.9 %
fmf_dgemm : 0.930720E+01 0.344711E+00 1.8 %
m_diagonalize : 0.350287E-01 0.129736E-02 0.0 %
exchange correlation : 0.135623E+02 0.502306E+00 2.6 %
local pseudopotentials : 0.487748E+01 0.180648E+00 0.9 %
non-local pseudopotentials : 0.139837E+02 0.517913E+00 2.7 %
structure factors : 0.404148E+00 0.149684E-01 0.1 %
phase factors : 0.598431E-04 0.221641E-05 0.0 %
masking and packing : 0.471072E+01 0.174471E+00 0.9 %
queue fft : 0.302165E+02 0.111913E+01 5.9 %
queue fft (serial) : 0.121572E+02 0.450268E+00 2.4 %
queue fft (message passing): 0.170732E+02 0.632342E+00 3.3 %
non-local psp FFM : 0.249640E+01 0.924594E-01 0.5 %
non-local psp FMF : 0.104048E+02 0.385362E+00 2.0 %
non-local psp FFM A : 0.476535E+00 0.176495E-01 0.1 %
non-local psp FFM B : 0.184084E+01 0.681793E-01 0.4 %
>>> JOB COMPLETED AT Thu Jul 27 22:33:43 2017 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -62.56268205 0.0D+00 0.01266 0.00424 0.00000 0.00000 1238.8
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 1.78051 0.00776
2 Stretch 1 9 1.34069 0.00002
3 Stretch 2 3 1.39902 0.00820
4 Stretch 2 7 1.39775 0.00953
5 Stretch 3 4 1.39719 0.01266
6 Stretch 3 10 1.08746 0.00867
7 Stretch 4 5 1.39442 0.00964
8 Stretch 4 11 1.08717 0.00890
9 Stretch 5 6 1.39352 0.00918
10 Stretch 5 12 1.08697 0.00909
11 Stretch 6 7 1.39462 0.01055
12 Stretch 6 8 1.72125 -0.00321
13 Stretch 7 13 1.08689 0.00855
14 Bend 1 2 3 120.98204 -0.00302
15 Bend 1 2 7 119.44302 0.00347
16 Bend 2 1 9 97.41960 0.00311
17 Bend 2 3 4 120.33486 0.00100
18 Bend 2 3 10 120.81434 0.00039
19 Bend 2 7 6 119.83830 0.00118
20 Bend 2 7 13 120.34439 -0.00086
21 Bend 3 2 7 119.57145 -0.00044
22 Bend 3 4 5 119.94620 -0.00226
23 Bend 3 4 11 120.04148 0.00111
24 Bend 4 3 10 118.85061 -0.00139
25 Bend 4 5 6 119.68988 0.00161
26 Bend 4 5 12 119.83618 -0.00175
27 Bend 5 4 11 120.01227 0.00115
28 Bend 5 6 7 120.61791 -0.00108
29 Bend 5 6 8 119.63872 -0.00010
30 Bend 6 5 12 120.47388 0.00014
31 Bend 6 7 13 119.81729 -0.00031
32 Bend 7 6 8 119.74336 0.00118
33 Torsion 1 2 3 4 179.68015 0.00010
34 Torsion 1 2 3 10 -0.15916 0.00008
35 Torsion 1 2 7 6 -179.77166 -0.00022
36 Torsion 1 2 7 13 0.27590 -0.00023
37 Torsion 2 3 4 5 -0.07349 0.00014
38 Torsion 2 3 4 11 -179.99395 0.00004
39 Torsion 2 7 6 5 0.23900 0.00019
40 Torsion 2 7 6 8 -179.72508 0.00005
41 Torsion 3 2 1 9 15.34384 0.00029
42 Torsion 3 2 7 6 -0.44501 -0.00015
43 Torsion 3 2 7 13 179.60255 -0.00015
44 Torsion 3 4 5 6 -0.13569 -0.00010
45 Torsion 3 4 5 12 179.95643 -0.00007
46 Torsion 4 3 2 7 0.36411 -0.00002
47 Torsion 4 5 6 7 0.05302 -0.00006
48 Torsion 4 5 6 8 -179.98286 0.00007
49 Torsion 5 4 3 10 179.76895 0.00016
50 Torsion 5 6 7 13 -179.80830 0.00019
51 Torsion 6 5 4 11 179.78479 0.00000
52 Torsion 7 2 1 9 -165.33926 0.00038
53 Torsion 7 2 3 10 -179.47520 -0.00004
54 Torsion 7 6 5 12 179.96030 -0.00009
55 Torsion 8 6 5 12 -0.07558 0.00004
56 Torsion 8 6 7 13 0.22761 0.00006
57 Torsion 10 3 4 11 -0.15151 0.00006
58 Torsion 11 4 5 12 -0.12309 0.00003
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 22:33:44 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 22:34:21 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256377667E+02 -0.25693E-03 0.48142E-02
20 -0.6256437687E+02 -0.10315E-04 0.29934E-04
30 -0.6256440876E+02 -0.78596E-06 0.60856E-06
40 -0.6256441150E+02 -0.84357E-07 0.41158E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 22:39:17 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256441150E+02 ( -0.48126E+01/ion)
total orbital energy: -0.1929654606E+02 ( -0.91888E+00/electron)
hartree energy : 0.2140029644E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759555718E+02 ( -0.83788E+00/electron)
ion-ion energy : 0.1656767820E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633118472E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656283462E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4648560687E+01 ( 0.22136E+00/electron)
V_Coul (planewave) : 0.4280059289E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265387417E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531129007E+01
orbital energies:
-0.2082762E+00 ( -5.668eV)
-0.2344063E+00 ( -6.379eV)
-0.2751646E+00 ( -7.488eV)
-0.2795297E+00 ( -7.606eV)
-0.3124942E+00 ( -8.503eV)
-0.3201438E+00 ( -8.712eV)
-0.3360828E+00 ( -9.145eV)
-0.3561169E+00 ( -9.691eV)
-0.3740996E+00 ( -10.180eV)
-0.3966113E+00 ( -10.792eV)
-0.4013845E+00 ( -10.922eV)
-0.4267378E+00 ( -11.612eV)
-0.4457255E+00 ( -12.129eV)
-0.4832738E+00 ( -13.151eV)
-0.5491252E+00 ( -14.943eV)
-0.5652258E+00 ( -15.381eV)
-0.6547670E+00 ( -17.817eV)
-0.6832068E+00 ( -18.591eV)
-0.7296186E+00 ( -19.854eV)
-0.7857362E+00 ( -21.381eV)
-0.8305464E+00 ( -22.600eV)
Total PSPW energy : -0.6256441150E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2168, 0.3724, -0.0234 )
spin down ( 0.2168, 0.3724, -0.0234 )
total ( 0.2168, 0.3724, -0.0234 )
ionic ( 0.2154, 0.3910, -0.0246 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0598, 0.7818, -0.0519 ) au
|mu| = 0.7858 au, 1.9972 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.348160E+02
main loop : 0.298854E+03
epilogue : 0.315564E+01
total : 0.336826E+03
cputime/step: 0.339607E+01 ( 88 evalulations, 40 linesearches)
Time spent doing total step percent
total time : 0.336846E+03 0.382780E+01 100.0 %
i/o time : 0.268157E+02 0.304724E+00 8.0 %
FFTs : 0.644475E+02 0.732358E+00 19.1 %
dot products : 0.717124E+01 0.814914E-01 2.1 %
geodesic : 0.345509E+02 0.392623E+00 10.3 %
fmf_dgemm : 0.334352E+02 0.379945E+00 9.9 %
m_diagonalize : 0.843236E-02 0.958223E-04 0.0 %
exchange correlation : 0.442110E+02 0.502398E+00 13.1 %
local pseudopotentials : 0.222214E+01 0.252516E-01 0.7 %
non-local pseudopotentials : 0.434527E+02 0.493781E+00 12.9 %
structure factors : 0.113662E+01 0.129161E-01 0.3 %
phase factors : 0.560284E-04 0.636686E-06 0.0 %
masking and packing : 0.144407E+02 0.164099E+00 4.3 %
queue fft : 0.983821E+02 0.111798E+01 29.2 %
queue fft (serial) : 0.396175E+02 0.450199E+00 11.8 %
queue fft (message passing): 0.555556E+02 0.631314E+00 16.5 %
non-local psp FFM : 0.804531E+01 0.914239E-01 2.4 %
non-local psp FMF : 0.339370E+02 0.385648E+00 10.1 %
non-local psp FFM A : 0.157223E+01 0.178662E-01 0.5 %
non-local psp FFM B : 0.589118E+01 0.669453E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 22:39:20 2017 <<<
Line search:
step= 1.00 grad=-3.2D-03 hess= 1.4D-03 energy= -62.564412 mode=downhill
new step= 1.10 predicted energy= -62.564427
--------
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 S 16.0000 -2.77636267 0.55762429 0.29217432
2 C 6.0000 -1.01809960 0.60223947 0.10626427
3 C 6.0000 -0.30515688 1.79290590 0.05091152
4 C 6.0000 1.06887527 1.76260160 -0.08653329
5 C 6.0000 1.74891336 0.56181753 -0.16548088
6 C 6.0000 1.02808395 -0.61608452 -0.10382649
7 C 6.0000 -0.34739332 -0.60885108 0.03147600
8 Cl 17.0000 1.85421442 -2.12845509 -0.20183331
9 H 1.0000 -2.97651957 1.84806199 -0.01124308
10 H 1.0000 -0.81159395 2.73646609 0.11688646
11 H 1.0000 1.61652619 2.68343595 -0.12954119
12 H 1.0000 2.81516253 0.54012334 -0.27152878
13 H 1.0000 -0.88450311 -1.53613385 0.07670148
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.8763663528
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1696006230 -0.0416134915 0.0411288987
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 22:39:21 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 22:39:58 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256441733E+02 -0.28051E-05 0.52457E-04
20 -0.6256442393E+02 -0.11780E-06 0.32700E-06
30 -0.6256442402E+02 -0.95064E-07 0.38107E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 22:42:39 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256442402E+02 ( -0.48126E+01/ion)
total orbital energy: -0.1930309230E+02 ( -0.91919E+00/electron)
hartree energy : 0.2141215464E+03 ( 0.10196E+02/electron)
exc-corr energy : -0.1760157974E+02 ( -0.83817E+00/electron)
ion-ion energy : 0.1658000178E+03 ( 0.12754E+02/ion)
kinetic (planewave) : 0.3635364021E+02 ( 0.17311E+01/electron)
V_local (planewave) : -0.4658832612E+03 ( -0.22185E+02/electron)
V_nl (planewave) : 0.4645212539E+01 ( 0.22120E+00/electron)
V_Coul (planewave) : 0.4282430928E+03 ( 0.20393E+02/electron)
V_xc. (planewave) : -0.2266177664E+02 ( -0.10791E+01/electron)
Virial Coefficient : -0.1530981002E+01
orbital energies:
-0.2082725E+00 ( -5.667eV)
-0.2344690E+00 ( -6.380eV)
-0.2753377E+00 ( -7.492eV)
-0.2794345E+00 ( -7.604eV)
-0.3127002E+00 ( -8.509eV)
-0.3202125E+00 ( -8.713eV)
-0.3360933E+00 ( -9.146eV)
-0.3562417E+00 ( -9.694eV)
-0.3743784E+00 ( -10.187eV)
-0.3966399E+00 ( -10.793eV)
-0.4015332E+00 ( -10.926eV)
-0.4266431E+00 ( -11.610eV)
-0.4460219E+00 ( -12.137eV)
-0.4836965E+00 ( -13.162eV)
-0.5492497E+00 ( -14.946eV)
-0.5655105E+00 ( -15.388eV)
-0.6549910E+00 ( -17.823eV)
-0.6834349E+00 ( -18.597eV)
-0.7299757E+00 ( -19.864eV)
-0.7859431E+00 ( -21.387eV)
-0.8307669E+00 ( -22.606eV)
Total PSPW energy : -0.6256442402E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2166, 0.3727, -0.0234 )
spin down ( 0.2166, 0.3727, -0.0234 )
total ( 0.2166, 0.3727, -0.0234 )
ionic ( 0.2151, 0.3913, -0.0246 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0610, 0.7825, -0.0516 ) au
|mu| = 0.7866 au, 1.9992 Debye
Translation force removed: ( 0.00061 -0.00045 -0.00012)
============= Ion Gradients =================
Ion Forces:
1 S ( 0.001511 0.000226 -0.000485 )
2 C ( -0.004212 0.002242 0.000308 )
3 C ( 0.000654 0.001814 -0.000390 )
4 C ( -0.001965 -0.000406 -0.000018 )
5 C ( 0.001960 0.000967 -0.000125 )
6 C ( -0.002439 0.003183 0.000934 )
7 C ( -0.000420 -0.002025 0.000630 )
8 Cl ( 0.001045 -0.002317 -0.000050 )
9 H ( -0.001255 0.000657 0.000708 )
10 H ( -0.001275 0.000298 0.000301 )
11 H ( -0.000159 0.001176 0.000000 )
12 H ( -0.000617 -0.000084 0.000095 )
13 H ( -0.000598 0.000199 -0.000497 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.854226E-02
|F|/nion = 0.657097E-03
max|Fatom|= 0.478144E-02 ( 0.246eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.350726E+02
main loop : 0.166606E+03
epilogue : 0.337657E+01
total : 0.205055E+03
cputime/step: 0.347096E+01 ( 48 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.205056E+03 0.427201E+01 100.0 %
i/o time : 0.273099E+02 0.568956E+00 13.3 %
FFTs : 0.354216E+02 0.737949E+00 17.3 %
dot products : 0.425093E+01 0.885611E-01 2.1 %
geodesic : 0.180281E+02 0.375585E+00 8.8 %
fmf_dgemm : 0.174750E+02 0.364062E+00 8.5 %
m_diagonalize : 0.466393E-02 0.971652E-04 0.0 %
exchange correlation : 0.241131E+02 0.502357E+00 11.8 %
local pseudopotentials : 0.484875E+01 0.101016E+00 2.4 %
non-local pseudopotentials : 0.242965E+02 0.506178E+00 11.8 %
structure factors : 0.668732E+00 0.139319E-01 0.3 %
phase factors : 0.591278E-04 0.123183E-05 0.0 %
masking and packing : 0.801501E+01 0.166979E+00 3.9 %
queue fft : 0.536339E+02 0.111737E+01 26.2 %
queue fft (serial) : 0.215890E+02 0.449770E+00 10.5 %
queue fft (message passing): 0.302938E+02 0.631120E+00 14.8 %
non-local psp FFM : 0.438576E+01 0.913700E-01 2.1 %
non-local psp FMF : 0.184966E+02 0.385345E+00 9.0 %
non-local psp FFM A : 0.846691E+00 0.176394E-01 0.4 %
non-local psp FFM B : 0.322094E+01 0.671030E-01 1.6 %
>>> JOB COMPLETED AT Thu Jul 27 22:42:46 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -62.56442402 -1.7D-03 0.00323 0.00068 0.02776 0.06028 1781.2
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 1.76863 0.00145
2 Stretch 1 9 1.34065 -0.00017
3 Stretch 2 3 1.38890 -0.00101
4 Stretch 2 7 1.38643 -0.00233
5 Stretch 3 4 1.38122 -0.00071
6 Stretch 3 10 1.07291 -0.00019
7 Stretch 4 5 1.38223 -0.00135
8 Stretch 4 11 1.07224 -0.00085
9 Stretch 5 6 1.38233 -0.00102
10 Stretch 5 12 1.07173 0.00001
11 Stretch 6 7 1.38213 -0.00068
12 Stretch 6 8 1.72608 -0.00323
13 Stretch 7 13 1.07256 -0.00020
14 Bend 1 2 3 122.42004 -0.00063
15 Bend 1 2 7 117.68212 0.00031
16 Bend 2 1 9 95.75946 -0.00093
17 Bend 2 3 4 119.72255 0.00001
18 Bend 2 3 10 120.60885 0.00035
19 Bend 2 7 6 119.42528 0.00025
20 Bend 2 7 13 120.70928 -0.00022
21 Bend 3 2 7 119.89310 0.00032
22 Bend 3 4 5 120.94186 -0.00049
23 Bend 3 4 11 119.55395 0.00023
24 Bend 4 3 10 119.66835 -0.00037
25 Bend 4 5 6 118.76087 0.00026
26 Bend 4 5 12 120.84425 -0.00043
27 Bend 5 4 11 119.50391 0.00026
28 Bend 5 6 7 121.25533 -0.00036
29 Bend 5 6 8 119.63661 0.00026
30 Bend 6 5 12 120.39484 0.00017
31 Bend 6 7 13 119.86542 -0.00004
32 Bend 7 6 8 119.10780 0.00010
33 Torsion 1 2 3 4 179.57485 0.00008
34 Torsion 1 2 3 10 -0.24127 0.00006
35 Torsion 1 2 7 6 -179.51408 -0.00018
36 Torsion 1 2 7 13 0.53669 -0.00021
37 Torsion 2 3 4 5 -0.22924 0.00009
38 Torsion 2 3 4 11 179.96512 0.00003
39 Torsion 2 7 6 5 0.03031 0.00013
40 Torsion 2 7 6 8 -179.78308 0.00004
41 Torsion 3 2 1 9 14.97726 0.00034
42 Torsion 3 2 7 6 -0.28702 -0.00010
43 Torsion 3 2 7 13 179.76375 -0.00013
44 Torsion 3 4 5 6 -0.02572 -0.00007
45 Torsion 3 4 5 12 -179.96329 -0.00004
46 Torsion 4 3 2 7 0.38570 -0.00001
47 Torsion 4 5 6 7 0.12613 -0.00004
48 Torsion 4 5 6 8 179.93856 0.00005
49 Torsion 5 4 3 10 179.58863 0.00011
50 Torsion 5 6 7 13 179.97998 0.00016
51 Torsion 6 5 4 11 179.78001 -0.00000
52 Torsion 7 2 1 9 -165.81657 0.00043
53 Torsion 7 2 3 10 -179.43042 -0.00003
54 Torsion 7 6 5 12 -179.93601 -0.00007
55 Torsion 8 6 5 12 -0.12358 0.00003
56 Torsion 8 6 7 13 0.16658 0.00007
57 Torsion 10 3 4 11 -0.21701 0.00005
58 Torsion 11 4 5 12 -0.15756 0.00002
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 22:42:46 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 22:43:24 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256447274E+02 -0.11170E-04 0.19175E-03
20 -0.6256450547E+02 -0.68846E-06 0.17069E-05
30 -0.6256450752E+02 -0.91251E-07 0.49678E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 22:46:56 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256450752E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929937145E+02 ( -0.91902E+00/electron)
hartree energy : 0.2140205445E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759746354E+02 ( -0.83797E+00/electron)
ion-ion energy : 0.1656965183E+03 ( 0.12746E+02/ion)
kinetic (planewave) : 0.3633770642E+02 ( 0.17304E+01/electron)
V_local (planewave) : -0.4656688542E+03 ( -0.22175E+02/electron)
V_nl (planewave) : 0.4647041045E+01 ( 0.22129E+00/electron)
V_Coul (planewave) : 0.4280410890E+03 ( 0.20383E+02/electron)
V_xc. (planewave) : -0.2265635367E+02 ( -0.10789E+01/electron)
Virial Coefficient : -0.1531111436E+01
orbital energies:
-0.2082889E+00 ( -5.668eV)
-0.2345432E+00 ( -6.382eV)
-0.2755063E+00 ( -7.497eV)
-0.2792742E+00 ( -7.599eV)
-0.3128385E+00 ( -8.513eV)
-0.3200024E+00 ( -8.708eV)
-0.3358705E+00 ( -9.140eV)
-0.3562572E+00 ( -9.694eV)
-0.3740127E+00 ( -10.177eV)
-0.3969921E+00 ( -10.803eV)
-0.4013098E+00 ( -10.920eV)
-0.4264733E+00 ( -11.605eV)
-0.4459348E+00 ( -12.135eV)
-0.4837694E+00 ( -13.164eV)
-0.5491746E+00 ( -14.944eV)
-0.5654330E+00 ( -15.386eV)
-0.6551887E+00 ( -17.829eV)
-0.6832644E+00 ( -18.593eV)
-0.7301737E+00 ( -19.869eV)
-0.7854298E+00 ( -21.373eV)
-0.8299484E+00 ( -22.584eV)
Total PSPW energy : -0.6256450752E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2180, 0.3722, -0.0238 )
spin down ( 0.2180, 0.3722, -0.0238 )
total ( 0.2180, 0.3722, -0.0238 )
ionic ( 0.2163, 0.3910, -0.0249 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0713, 0.7904, -0.0495 ) au
|mu| = 0.7952 au, 2.0210 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.361403E+02
main loop : 0.213952E+03
epilogue : 0.300835E+01
total : 0.253101E+03
cputime/step: 0.339606E+01 ( 63 evalulations, 28 linesearches)
Time spent doing total step percent
total time : 0.253102E+03 0.401750E+01 100.0 %
i/o time : 0.280037E+02 0.444503E+00 11.1 %
FFTs : 0.461956E+02 0.733263E+00 18.3 %
dot products : 0.511608E+01 0.812077E-01 2.0 %
geodesic : 0.242169E+02 0.384394E+00 9.6 %
fmf_dgemm : 0.234575E+02 0.372341E+00 9.3 %
m_diagonalize : 0.606940E-02 0.963397E-04 0.0 %
exchange correlation : 0.316464E+02 0.502323E+00 12.5 %
local pseudopotentials : 0.222266E+01 0.352803E-01 0.9 %
non-local pseudopotentials : 0.311187E+02 0.493948E+00 12.3 %
structure factors : 0.820395E+00 0.130221E-01 0.3 %
phase factors : 0.600815E-04 0.953674E-06 0.0 %
masking and packing : 0.103972E+02 0.165036E+00 4.1 %
queue fft : 0.704315E+02 0.111796E+01 27.8 %
queue fft (serial) : 0.283841E+02 0.450542E+00 11.2 %
queue fft (message passing): 0.397490E+02 0.630936E+00 15.7 %
non-local psp FFM : 0.575194E+01 0.913006E-01 2.3 %
non-local psp FMF : 0.243121E+02 0.385906E+00 9.6 %
non-local psp FFM A : 0.111893E+01 0.177608E-01 0.4 %
non-local psp FFM B : 0.421614E+01 0.669228E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 22:46:59 2017 <<<
Line search:
step= 1.00 grad=-1.1D-04 hess= 2.8D-05 energy= -62.564508 mode=downhill
new step= 2.01 predicted energy= -62.564536
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.77387089 0.55259420 0.28826378
2 C 6.0000 -1.02081717 0.60890918 0.10126605
3 C 6.0000 -0.30286044 1.79871700 0.04640357
4 C 6.0000 1.07160870 1.76259185 -0.08913855
5 C 6.0000 1.75593557 0.56186069 -0.16342662
6 C 6.0000 1.02807383 -0.61325872 -0.10094309
7 C 6.0000 -0.34899258 -0.60721642 0.02774151
8 Cl 17.0000 1.85682977 -2.13472974 -0.19554400
9 H 1.0000 -2.99911779 1.84474723 0.00845228
10 H 1.0000 -0.81225472 2.74031359 0.11251545
11 H 1.0000 1.62115904 2.68418063 -0.13257202
12 H 1.0000 2.82133199 0.53216257 -0.26638021
13 H 1.0000 -0.88487870 -1.53512044 0.06778887
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.3485959944
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0530996765 -0.2135262914 0.0173744342
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 22:46:59 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 22:47:37 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256449816E+02 -0.11336E-04 0.19656E-03
20 -0.6256453124E+02 -0.72601E-06 0.17402E-05
30 -0.6256453352E+02 -0.81886E-07 0.57818E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 22:51:18 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256453352E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929547845E+02 ( -0.91883E+00/electron)
hartree energy : 0.2139190584E+03 ( 0.10187E+02/electron)
exc-corr energy : -0.1759331108E+02 ( -0.83778E+00/electron)
ion-ion energy : 0.1655924297E+03 ( 0.12738E+02/ion)
kinetic (planewave) : 0.3632167997E+02 ( 0.17296E+01/electron)
V_local (planewave) : -0.4654533026E+03 ( -0.22164E+02/electron)
V_nl (planewave) : 0.4648912152E+01 ( 0.22138E+00/electron)
V_Coul (planewave) : 0.4278381167E+03 ( 0.20373E+02/electron)
V_xc. (planewave) : -0.2265088466E+02 ( -0.10786E+01/electron)
Virial Coefficient : -0.1531238601E+01
orbital energies:
-0.2083123E+00 ( -5.669eV)
-0.2346047E+00 ( -6.384eV)
-0.2756753E+00 ( -7.502eV)
-0.2790967E+00 ( -7.595eV)
-0.3129642E+00 ( -8.516eV)
-0.3197961E+00 ( -8.702eV)
-0.3356397E+00 ( -9.133eV)
-0.3562680E+00 ( -9.695eV)
-0.3736393E+00 ( -10.167eV)
-0.3973075E+00 ( -10.811eV)
-0.4011043E+00 ( -10.915eV)
-0.4263063E+00 ( -11.600eV)
-0.4458535E+00 ( -12.132eV)
-0.4838379E+00 ( -13.166eV)
-0.5490936E+00 ( -14.942eV)
-0.5653533E+00 ( -15.384eV)
-0.6553913E+00 ( -17.834eV)
-0.6830829E+00 ( -18.588eV)
-0.7303815E+00 ( -19.875eV)
-0.7849093E+00 ( -21.359eV)
-0.8291215E+00 ( -22.562eV)
Total PSPW energy : -0.6256453352E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2194, 0.3718, -0.0242 )
spin down ( 0.2194, 0.3718, -0.0242 )
total ( 0.2194, 0.3718, -0.0242 )
ionic ( 0.2174, 0.3908, -0.0253 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0825, 0.7983, -0.0473 ) au
|mu| = 0.8040 au, 2.0434 Debye
Translation force removed: ( -0.00002 -0.00006 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 S ( 0.000323 -0.000175 -0.000348 )
2 C ( 0.000048 -0.000413 -0.000052 )
3 C ( 0.000228 -0.001168 -0.000403 )
4 C ( 0.000648 0.000402 -0.000069 )
5 C ( -0.001475 -0.000099 0.000157 )
6 C ( -0.000545 0.000213 0.000312 )
7 C ( 0.000933 0.000842 0.000458 )
8 Cl ( -0.000264 0.000190 0.000174 )
9 H ( 0.000211 0.000214 0.000494 )
10 H ( 0.000006 0.000426 0.000052 )
11 H ( -0.000036 0.000039 -0.000056 )
12 H ( 0.000443 0.000242 -0.000019 )
13 H ( -0.000192 -0.000100 -0.000371 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.285242E-02
|F|/nion = 0.219417E-03
max|Fatom|= 0.148636E-02 ( 0.076eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.350565E+02
main loop : 0.227221E+03
epilogue : 0.336757E+01
total : 0.265645E+03
cputime/step: 0.344274E+01 ( 66 evalulations, 29 linesearches)
Time spent doing total step percent
total time : 0.265647E+03 0.402495E+01 100.0 %
i/o time : 0.272925E+02 0.413523E+00 10.3 %
FFTs : 0.485106E+02 0.735009E+00 18.3 %
dot products : 0.569229E+01 0.862468E-01 2.1 %
geodesic : 0.251939E+02 0.381725E+00 9.5 %
fmf_dgemm : 0.244045E+02 0.369765E+00 9.2 %
m_diagonalize : 0.635837E-02 0.963389E-04 0.0 %
exchange correlation : 0.331509E+02 0.502286E+00 12.5 %
local pseudopotentials : 0.485339E+01 0.735362E-01 1.8 %
non-local pseudopotentials : 0.332139E+02 0.503241E+00 12.5 %
structure factors : 0.903093E+00 0.136832E-01 0.3 %
phase factors : 0.600805E-04 0.910310E-06 0.0 %
masking and packing : 0.109435E+02 0.165811E+00 4.1 %
queue fft : 0.737775E+02 0.111784E+01 27.8 %
queue fft (serial) : 0.297324E+02 0.450490E+00 11.2 %
queue fft (message passing): 0.416412E+02 0.630927E+00 15.7 %
non-local psp FFM : 0.602777E+01 0.913298E-01 2.3 %
non-local psp FMF : 0.254659E+02 0.385847E+00 9.6 %
non-local psp FFM A : 0.117340E+01 0.177788E-01 0.4 %
non-local psp FFM B : 0.441684E+01 0.669219E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 22:51:25 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -62.56453352 -1.1D-04 0.00102 0.00026 0.01194 0.04271 2300.3
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 1.76390 0.00046
2 Stretch 1 9 1.34115 -0.00002
3 Stretch 2 3 1.39072 0.00031
4 Stretch 2 7 1.39130 0.00085
5 Stretch 3 4 1.38161 0.00040
6 Stretch 3 10 1.07259 -0.00034
7 Stretch 4 5 1.38404 0.00067
8 Stretch 4 11 1.07388 0.00003
9 Stretch 5 6 1.38369 0.00022
10 Stretch 5 12 1.07077 -0.00041
11 Stretch 6 7 1.38308 0.00102
12 Stretch 6 8 1.73513 0.00027
13 Stretch 7 13 1.07228 -0.00022
14 Bend 1 2 3 122.99521 0.00003
15 Bend 1 2 7 117.23251 0.00001
16 Bend 2 1 9 96.54823 0.00018
17 Bend 2 3 4 119.67498 -0.00008
18 Bend 2 3 10 120.22769 -0.00004
19 Bend 2 7 6 119.30850 -0.00010
20 Bend 2 7 13 120.87086 0.00008
21 Bend 3 2 7 119.76516 -0.00003
22 Bend 3 4 5 121.32118 0.00043
23 Bend 3 4 11 119.38181 -0.00019
24 Bend 4 3 10 120.09695 0.00012
25 Bend 4 5 6 118.31176 -0.00012
26 Bend 4 5 12 121.41150 0.00018
27 Bend 5 4 11 119.29620 -0.00024
28 Bend 5 6 7 121.61674 -0.00011
29 Bend 5 6 8 119.40499 -0.00010
30 Bend 6 5 12 120.27674 -0.00006
31 Bend 6 7 13 119.82055 0.00001
32 Bend 7 6 8 118.97721 0.00021
33 Torsion 1 2 3 4 179.40370 0.00005
34 Torsion 1 2 3 10 -0.37244 0.00004
35 Torsion 1 2 7 6 -179.13633 -0.00010
36 Torsion 1 2 7 13 0.97475 -0.00013
37 Torsion 2 3 4 5 -0.42401 0.00004
38 Torsion 2 3 4 11 179.90354 0.00002
39 Torsion 2 7 6 5 -0.23727 0.00007
40 Torsion 2 7 6 8 -179.86044 0.00005
41 Torsion 3 2 1 9 14.16693 0.00033
42 Torsion 3 2 7 6 -0.07867 -0.00007
43 Torsion 3 2 7 13 -179.96759 -0.00009
44 Torsion 3 4 5 6 0.11346 -0.00003
45 Torsion 3 4 5 12 -179.86776 -0.00002
46 Torsion 4 3 2 7 0.40272 0.00001
47 Torsion 4 5 6 7 0.22069 -0.00002
48 Torsion 4 5 6 8 179.84229 0.00000
49 Torsion 5 4 3 10 179.35244 0.00005
50 Torsion 5 6 7 13 179.65284 0.00010
51 Torsion 6 5 4 11 179.78619 -0.00001
52 Torsion 7 2 1 9 -166.80839 0.00037
53 Torsion 7 2 3 10 -179.37343 -0.00000
54 Torsion 7 6 5 12 -179.79787 -0.00003
55 Torsion 8 6 5 12 -0.17627 -0.00001
56 Torsion 8 6 7 13 0.02966 0.00008
57 Torsion 10 3 4 11 -0.32001 0.00003
58 Torsion 11 4 5 12 -0.19504 -0.00000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 22:51:25 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 22:52:02 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256453925E+02 -0.45643E-05 0.93232E-04
20 -0.6256455228E+02 -0.31435E-06 0.63988E-06
30 -0.6256455321E+02 -0.81625E-07 0.22517E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 22:55:26 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256455321E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929662019E+02 ( -0.91889E+00/electron)
hartree energy : 0.2139580471E+03 ( 0.10188E+02/electron)
exc-corr energy : -0.1759447735E+02 ( -0.83783E+00/electron)
ion-ion energy : 0.1656321593E+03 ( 0.12741E+02/ion)
kinetic (planewave) : 0.3632637091E+02 ( 0.17298E+01/electron)
V_local (planewave) : -0.4655353450E+03 ( -0.22168E+02/electron)
V_nl (planewave) : 0.4648691859E+01 ( 0.22137E+00/electron)
V_Coul (planewave) : 0.4279160941E+03 ( 0.20377E+02/electron)
V_xc. (planewave) : -0.2265243211E+02 ( -0.10787E+01/electron)
Virial Coefficient : -0.1531201431E+01
orbital energies:
-0.2082542E+00 ( -5.667eV)
-0.2346542E+00 ( -6.385eV)
-0.2758477E+00 ( -7.506eV)
-0.2790357E+00 ( -7.593eV)
-0.3131575E+00 ( -8.522eV)
-0.3197074E+00 ( -8.700eV)
-0.3355131E+00 ( -9.130eV)
-0.3562205E+00 ( -9.693eV)
-0.3737366E+00 ( -10.170eV)
-0.3971257E+00 ( -10.806eV)
-0.4012585E+00 ( -10.919eV)
-0.4262055E+00 ( -11.598eV)
-0.4459811E+00 ( -12.136eV)
-0.4838060E+00 ( -13.165eV)
-0.5491589E+00 ( -14.943eV)
-0.5653913E+00 ( -15.385eV)
-0.6553662E+00 ( -17.834eV)
-0.6831953E+00 ( -18.591eV)
-0.7305855E+00 ( -19.880eV)
-0.7849356E+00 ( -21.359eV)
-0.8291735E+00 ( -22.563eV)
Total PSPW energy : -0.6256455321E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2192, 0.3713, -0.0244 )
spin down ( 0.2192, 0.3713, -0.0244 )
total ( 0.2192, 0.3713, -0.0244 )
ionic ( 0.2171, 0.3904, -0.0255 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0858, 0.8000, -0.0454 ) au
|mu| = 0.8059 au, 2.0483 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.351704E+02
main loop : 0.206293E+03
epilogue : 0.296258E+01
total : 0.244426E+03
cputime/step: 0.338186E+01 ( 61 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.244428E+03 0.400702E+01 100.0 %
i/o time : 0.270024E+02 0.442663E+00 11.0 %
FFTs : 0.447447E+02 0.733520E+00 18.3 %
dot products : 0.493114E+01 0.808384E-01 2.0 %
geodesic : 0.226987E+02 0.372110E+00 9.3 %
fmf_dgemm : 0.219923E+02 0.360529E+00 9.0 %
m_diagonalize : 0.568770E-02 0.932409E-04 0.0 %
exchange correlation : 0.306407E+02 0.502306E+00 12.5 %
local pseudopotentials : 0.222295E+01 0.364418E-01 0.9 %
non-local pseudopotentials : 0.301549E+02 0.494342E+00 12.3 %
structure factors : 0.797276E+00 0.130701E-01 0.3 %
phase factors : 0.591278E-04 0.969308E-06 0.0 %
masking and packing : 0.100788E+02 0.165226E+00 4.1 %
queue fft : 0.681946E+02 0.111794E+01 27.9 %
queue fft (serial) : 0.274848E+02 0.450571E+00 11.2 %
queue fft (message passing): 0.384891E+02 0.630968E+00 15.7 %
non-local psp FFM : 0.557279E+01 0.913572E-01 2.3 %
non-local psp FMF : 0.235579E+02 0.386195E+00 9.6 %
non-local psp FFM A : 0.108702E+01 0.178199E-01 0.4 %
non-local psp FFM B : 0.408184E+01 0.669155E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 22:55:29 2017 <<<
Line search:
step= 1.00 grad=-2.3D-05 hess= 3.8D-06 energy= -62.564553 mode=downhill
new step= 3.11 predicted energy= -62.564570
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.76975764 0.54734250 0.28198481
2 C 6.0000 -1.02030828 0.60747257 0.09413420
3 C 6.0000 -0.30166481 1.79644269 0.03990582
4 C 6.0000 1.07244695 1.76463876 -0.09235043
5 C 6.0000 1.75390039 0.56346588 -0.16010961
6 C 6.0000 1.02536363 -0.61073651 -0.09771868
7 C 6.0000 -0.34887474 -0.60697876 0.02259239
8 Cl 17.0000 1.85106347 -2.13612026 -0.18529604
9 H 1.0000 -2.99413487 1.84663453 0.03545480
10 H 1.0000 -0.81294325 2.73876790 0.10505433
11 H 1.0000 1.62108487 2.68712874 -0.13635088
12 H 1.0000 2.82127628 0.53357624 -0.25909875
13 H 1.0000 -0.88530537 -1.53588267 0.05622506
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.7421045188
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0243526242 -0.3789123811 0.0032712827
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 22:55:30 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 22:56:07 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256450317E+02 -0.20138E-04 0.41656E-03
20 -0.6256456012E+02 -0.13208E-05 0.27704E-05
30 -0.6256456467E+02 -0.14073E-06 0.13187E-06
40 -0.6256456488E+02 -0.94755E-07 0.10416E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:00:08 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256456488E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929935411E+02 ( -0.91902E+00/electron)
hartree energy : 0.2140402530E+03 ( 0.10192E+02/electron)
exc-corr energy : -0.1759694960E+02 ( -0.83795E+00/electron)
ion-ion energy : 0.1657162791E+03 ( 0.12747E+02/ion)
kinetic (planewave) : 0.3633628561E+02 ( 0.17303E+01/electron)
V_local (planewave) : -0.4657086292E+03 ( -0.22177E+02/electron)
V_nl (planewave) : 0.4648196296E+01 ( 0.22134E+00/electron)
V_Coul (planewave) : 0.4280805060E+03 ( 0.20385E+02/electron)
V_xc. (planewave) : -0.2265571272E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531131726E+01
orbital energies:
-0.2081215E+00 ( -5.663eV)
-0.2347736E+00 ( -6.389eV)
-0.2762026E+00 ( -7.516eV)
-0.2789248E+00 ( -7.590eV)
-0.3135592E+00 ( -8.532eV)
-0.3195184E+00 ( -8.695eV)
-0.3352550E+00 ( -9.123eV)
-0.3561232E+00 ( -9.691eV)
-0.3739619E+00 ( -10.176eV)
-0.3967479E+00 ( -10.796eV)
-0.4015925E+00 ( -10.928eV)
-0.4260038E+00 ( -11.592eV)
-0.4462607E+00 ( -12.143eV)
-0.4837532E+00 ( -13.164eV)
-0.5493093E+00 ( -14.948eV)
-0.5654835E+00 ( -15.388eV)
-0.6553122E+00 ( -17.832eV)
-0.6834482E+00 ( -18.598eV)
-0.7310113E+00 ( -19.892eV)
-0.7849971E+00 ( -21.361eV)
-0.8293172E+00 ( -22.567eV)
Total PSPW energy : -0.6256456488E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2187, 0.3704, -0.0250 )
spin down ( 0.2187, 0.3704, -0.0250 )
total ( 0.2187, 0.3704, -0.0250 )
ionic ( 0.2165, 0.3896, -0.0260 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0912, 0.8040, -0.0415 ) au
|mu| = 0.8102 au, 2.0592 Debye
Translation force removed: ( -0.00010 0.00016 -0.00006)
============= Ion Gradients =================
Ion Forces:
1 S ( -0.000729 0.000076 -0.000431 )
2 C ( 0.000290 0.000194 0.000272 )
3 C ( -0.001245 0.000862 -0.000141 )
4 C ( 0.000222 0.000077 0.000178 )
5 C ( 0.001390 -0.000730 -0.000061 )
6 C ( 0.001948 -0.001443 -0.000249 )
7 C ( -0.000852 -0.000674 0.000509 )
8 Cl ( 0.000051 0.000588 0.000191 )
9 H ( 0.000143 -0.000134 0.000488 )
10 H ( 0.000378 -0.000544 -0.000039 )
11 H ( -0.000071 -0.000474 -0.000004 )
12 H ( -0.000451 -0.000206 0.000133 )
13 H ( 0.000237 0.000148 -0.000074 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.385294E-02
|F|/nion = 0.296380E-03
max|Fatom|= 0.243712E-02 ( 0.125eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.346201E+02
main loop : 0.247583E+03
epilogue : 0.324168E+01
total : 0.285445E+03
cputime/step: 0.343865E+01 ( 72 evalulations, 32 linesearches)
Time spent doing total step percent
total time : 0.285446E+03 0.396453E+01 100.0 %
i/o time : 0.267359E+02 0.371332E+00 9.4 %
FFTs : 0.528980E+02 0.734695E+00 18.5 %
dot products : 0.618898E+01 0.859580E-01 2.2 %
geodesic : 0.275873E+02 0.383157E+00 9.7 %
fmf_dgemm : 0.267113E+02 0.370990E+00 9.4 %
m_diagonalize : 0.685190E-02 0.951653E-04 0.0 %
exchange correlation : 0.361703E+02 0.502365E+00 12.7 %
local pseudopotentials : 0.485104E+01 0.673756E-01 1.7 %
non-local pseudopotentials : 0.361821E+02 0.502529E+00 12.7 %
structure factors : 0.976982E+00 0.135692E-01 0.3 %
phase factors : 0.581741E-04 0.807974E-06 0.0 %
masking and packing : 0.118765E+02 0.164951E+00 4.2 %
queue fft : 0.804819E+02 0.111780E+01 28.2 %
queue fft (serial) : 0.324360E+02 0.450500E+00 11.4 %
queue fft (message passing): 0.454228E+02 0.630873E+00 15.9 %
non-local psp FFM : 0.657884E+01 0.913727E-01 2.3 %
non-local psp FMF : 0.277843E+02 0.385892E+00 9.7 %
non-local psp FFM A : 0.128314E+01 0.178214E-01 0.4 %
non-local psp FFM B : 0.481837E+01 0.669218E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 23:00:15 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -62.56456488 -3.1D-05 0.00164 0.00038 0.01147 0.05099 2830.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76053 -0.00077
2 Stretch 1 9 1.34137 0.00006
3 Stretch 2 3 1.39034 0.00001
4 Stretch 2 7 1.38954 -0.00104
5 Stretch 3 4 1.38083 -0.00087
6 Stretch 3 10 1.07407 0.00046
7 Stretch 4 5 1.38267 -0.00090
8 Stretch 4 11 1.07421 0.00034
9 Stretch 5 6 1.38326 0.00015
10 Stretch 5 12 1.07237 0.00055
11 Stretch 6 7 1.37950 -0.00164
12 Stretch 6 8 1.73673 0.00070
13 Stretch 7 13 1.07320 0.00035
14 Bend 1 2 3 123.16141 0.00022
15 Bend 1 2 7 117.11673 -0.00031
16 Bend 2 1 9 96.51871 -0.00002
17 Bend 2 3 4 119.89480 0.00007
18 Bend 2 3 10 120.12309 -0.00007
19 Bend 2 7 6 119.22445 -0.00004
20 Bend 2 7 13 120.88676 0.00003
21 Bend 3 2 7 119.71199 0.00008
22 Bend 3 4 5 121.00799 -0.00045
23 Bend 3 4 11 119.49817 0.00022
24 Bend 4 3 10 119.98156 -0.00000
25 Bend 4 5 6 118.40173 0.00003
26 Bend 4 5 12 121.28482 -0.00004
27 Bend 5 4 11 119.49244 0.00023
28 Bend 5 6 7 121.75535 0.00030
29 Bend 5 6 8 119.53058 0.00012
30 Bend 6 5 12 120.31344 0.00001
31 Bend 6 7 13 119.88843 0.00000
32 Bend 7 6 8 118.71215 -0.00043
33 Torsion 1 2 3 4 179.19837 -0.00001
34 Torsion 1 2 3 10 -0.53104 -0.00000
35 Torsion 1 2 7 6 -178.71149 0.00001
36 Torsion 1 2 7 13 1.50793 -0.00001
37 Torsion 2 3 4 5 -0.60248 -0.00001
38 Torsion 2 3 4 11 179.83020 0.00001
39 Torsion 2 7 6 5 -0.53309 -0.00000
40 Torsion 2 7 6 8 179.97237 0.00002
41 Torsion 3 2 1 9 12.77103 0.00033
42 Torsion 3 2 7 6 0.18170 -0.00001
43 Torsion 3 2 7 13 -179.59887 -0.00004
44 Torsion 3 4 5 6 0.26010 -0.00000
45 Torsion 3 4 5 12 -179.76640 0.00000
46 Torsion 4 3 2 7 0.37519 0.00002
47 Torsion 4 5 6 7 0.31357 0.00001
48 Torsion 4 5 6 8 179.80407 -0.00002
49 Torsion 5 4 3 10 179.12732 -0.00002
50 Torsion 5 6 7 13 179.24972 0.00003
51 Torsion 6 5 4 11 179.82745 -0.00003
52 Torsion 7 2 1 9 -168.37729 0.00030
53 Torsion 7 2 3 10 -179.35422 0.00003
54 Torsion 7 6 5 12 -179.66020 0.00000
55 Torsion 8 6 5 12 -0.16970 -0.00002
56 Torsion 8 6 7 13 -0.24482 0.00005
57 Torsion 10 3 4 11 -0.44001 0.00001
58 Torsion 11 4 5 12 -0.19905 -0.00002
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:00:15 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:00:53 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256456757E+02 -0.63232E-05 0.12374E-03
20 -0.6256458556E+02 -0.41615E-06 0.93104E-06
30 -0.6256458687E+02 -0.86275E-07 0.35349E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:04:20 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256458687E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929867778E+02 ( -0.91898E+00/electron)
hartree energy : 0.2140174689E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759636526E+02 ( -0.83792E+00/electron)
ion-ion energy : 0.1656929897E+03 ( 0.12746E+02/ion)
kinetic (planewave) : 0.3633386786E+02 ( 0.17302E+01/electron)
V_local (planewave) : -0.4656606295E+03 ( -0.22174E+02/electron)
V_nl (planewave) : 0.4648081422E+01 ( 0.22134E+00/electron)
V_Coul (planewave) : 0.4280349378E+03 ( 0.20383E+02/electron)
V_xc. (planewave) : -0.2265493533E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531148455E+01
orbital energies:
-0.2081040E+00 ( -5.663eV)
-0.2347008E+00 ( -6.387eV)
-0.2761831E+00 ( -7.515eV)
-0.2789536E+00 ( -7.591eV)
-0.3137129E+00 ( -8.537eV)
-0.3194188E+00 ( -8.692eV)
-0.3353140E+00 ( -9.124eV)
-0.3561807E+00 ( -9.692eV)
-0.3738495E+00 ( -10.173eV)
-0.3968721E+00 ( -10.800eV)
-0.4014148E+00 ( -10.923eV)
-0.4261100E+00 ( -11.595eV)
-0.4461963E+00 ( -12.142eV)
-0.4837205E+00 ( -13.163eV)
-0.5492607E+00 ( -14.946eV)
-0.5654695E+00 ( -15.387eV)
-0.6553437E+00 ( -17.833eV)
-0.6833351E+00 ( -18.595eV)
-0.7309216E+00 ( -19.890eV)
-0.7850130E+00 ( -21.361eV)
-0.8292645E+00 ( -22.566eV)
Total PSPW energy : -0.6256458687E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2191, 0.3703, -0.0256 )
spin down ( 0.2191, 0.3703, -0.0256 )
total ( 0.2191, 0.3703, -0.0256 )
ionic ( 0.2169, 0.3894, -0.0266 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0920, 0.8036, -0.0395 ) au
|mu| = 0.8098 au, 2.0582 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.352269E+02
main loop : 0.210120E+03
epilogue : 0.330035E+01
total : 0.248647E+03
cputime/step: 0.338904E+01 ( 62 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.248649E+03 0.401047E+01 100.0 %
i/o time : 0.274091E+02 0.442083E+00 11.0 %
FFTs : 0.454833E+02 0.733601E+00 18.3 %
dot products : 0.502731E+01 0.810856E-01 2.0 %
geodesic : 0.234492E+02 0.378212E+00 9.4 %
fmf_dgemm : 0.227154E+02 0.366377E+00 9.1 %
m_diagonalize : 0.580738E-02 0.936675E-04 0.0 %
exchange correlation : 0.311471E+02 0.502372E+00 12.5 %
local pseudopotentials : 0.222198E+01 0.358383E-01 0.9 %
non-local pseudopotentials : 0.306332E+02 0.494084E+00 12.3 %
structure factors : 0.808628E+00 0.130424E-01 0.3 %
phase factors : 0.591278E-04 0.953674E-06 0.0 %
masking and packing : 0.102322E+02 0.165036E+00 4.1 %
queue fft : 0.693062E+02 0.111784E+01 27.9 %
queue fft (serial) : 0.279340E+02 0.450549E+00 11.2 %
queue fft (message passing): 0.391127E+02 0.630850E+00 15.7 %
non-local psp FFM : 0.565951E+01 0.912824E-01 2.3 %
non-local psp FMF : 0.239317E+02 0.385995E+00 9.6 %
non-local psp FFM A : 0.109660E+01 0.176872E-01 0.4 %
non-local psp FFM B : 0.415261E+01 0.669776E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 23:04:24 2017 <<<
Line search:
step= 1.00 grad=-2.5D-05 hess= 3.4D-06 energy= -62.564587 mode=downhill
new step= 3.70 predicted energy= -62.564612
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.77472417 0.55105343 0.27036149
2 C 6.0000 -1.02417288 0.60580782 0.08541617
3 C 6.0000 -0.30653897 1.79475970 0.03170895
4 C 6.0000 1.06987955 1.76187604 -0.09543648
5 C 6.0000 1.75556001 0.56096447 -0.15626472
6 C 6.0000 1.02985020 -0.61414732 -0.09509261
7 C 6.0000 -0.34824391 -0.60904185 0.01656996
8 Cl 17.0000 1.86224425 -2.13426743 -0.17356903
9 H 1.0000 -2.98915029 1.86059565 0.07501860
10 H 1.0000 -0.81645058 2.73702221 0.09320502
11 H 1.0000 1.61648620 2.68390679 -0.14060417
12 H 1.0000 2.82227295 0.53428808 -0.24982137
13 H 1.0000 -0.88486574 -1.53706595 0.04293522
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.4600142280
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1301304362 -0.3507929517 -0.1563726423
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:04:24 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:05:01 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256446867E+02 -0.45801E-04 0.89804E-03
20 -0.6256459855E+02 -0.28969E-05 0.66571E-05
30 -0.6256460834E+02 -0.29334E-06 0.28932E-06
40 -0.6256460926E+02 -0.87805E-07 0.12334E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:09:39 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256460926E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929680916E+02 ( -0.91890E+00/electron)
hartree energy : 0.2139562239E+03 ( 0.10188E+02/electron)
exc-corr energy : -0.1759479615E+02 ( -0.83785E+00/electron)
ion-ion energy : 0.1656303728E+03 ( 0.12741E+02/ion)
kinetic (planewave) : 0.3632742335E+02 ( 0.17299E+01/electron)
V_local (planewave) : -0.4655316567E+03 ( -0.22168E+02/electron)
V_nl (planewave) : 0.4647823491E+01 ( 0.22132E+00/electron)
V_Coul (planewave) : 0.4279124478E+03 ( 0.20377E+02/electron)
V_xc. (planewave) : -0.2265284710E+02 ( -0.10787E+01/electron)
Virial Coefficient : -0.1531191243E+01
orbital energies:
-0.2080570E+00 ( -5.662eV)
-0.2344971E+00 ( -6.381eV)
-0.2761223E+00 ( -7.514eV)
-0.2790304E+00 ( -7.593eV)
-0.3140862E+00 ( -8.547eV)
-0.3191655E+00 ( -8.685eV)
-0.3354788E+00 ( -9.129eV)
-0.3563348E+00 ( -9.696eV)
-0.3735472E+00 ( -10.165eV)
-0.3972081E+00 ( -10.809eV)
-0.4009439E+00 ( -10.910eV)
-0.4263952E+00 ( -11.603eV)
-0.4460298E+00 ( -12.137eV)
-0.4836386E+00 ( -13.161eV)
-0.5491200E+00 ( -14.942eV)
-0.5654425E+00 ( -15.387eV)
-0.6554268E+00 ( -17.835eV)
-0.6830220E+00 ( -18.586eV)
-0.7306857E+00 ( -19.883eV)
-0.7850458E+00 ( -21.362eV)
-0.8291269E+00 ( -22.562eV)
Total PSPW energy : -0.6256460926E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2200, 0.3699, -0.0273 )
spin down ( 0.2200, 0.3699, -0.0273 )
total ( 0.2200, 0.3699, -0.0273 )
ionic ( 0.2178, 0.3890, -0.0281 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0928, 0.8023, -0.0336 ) au
|mu| = 0.8083 au, 2.0545 Debye
Translation force removed: ( -0.00016 -0.00006 -0.00013)
============= Ion Gradients =================
Ion Forces:
1 S ( -0.000247 -0.000352 -0.000499 )
2 C ( 0.001391 -0.000760 0.000456 )
3 C ( 0.001304 0.000346 -0.000242 )
4 C ( -0.000681 -0.000787 0.000398 )
5 C ( -0.000115 0.001291 0.000168 )
6 C ( -0.000919 -0.000222 -0.000181 )
7 C ( 0.000043 0.000499 0.000231 )
8 Cl ( -0.000210 0.000168 0.000113 )
9 H ( 0.000321 0.000055 0.000408 )
10 H ( 0.000180 0.000161 0.000003 )
11 H ( 0.000496 0.000494 0.000078 )
12 H ( 0.000376 0.000034 0.000166 )
13 H ( 0.000125 -0.000244 0.000371 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.324207E-02
|F|/nion = 0.249390E-03
max|Fatom|= 0.164968E-02 ( 0.085eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.347617E+02
main loop : 0.283804E+03
epilogue : 0.330260E+01
total : 0.321868E+03
cputime/step: 0.341932E+01 ( 83 evalulations, 36 linesearches)
Time spent doing total step percent
total time : 0.321870E+03 0.387795E+01 100.0 %
i/o time : 0.269402E+02 0.324581E+00 8.4 %
FFTs : 0.608932E+02 0.733653E+00 18.9 %
dot products : 0.706413E+01 0.851100E-01 2.2 %
geodesic : 0.313728E+02 0.377986E+00 9.7 %
fmf_dgemm : 0.303704E+02 0.365908E+00 9.4 %
m_diagonalize : 0.771544E-02 0.929571E-04 0.0 %
exchange correlation : 0.416930E+02 0.502325E+00 13.0 %
local pseudopotentials : 0.485356E+01 0.584766E-01 1.5 %
non-local pseudopotentials : 0.416169E+02 0.501408E+00 12.9 %
structure factors : 0.111494E+01 0.134330E-01 0.3 %
phase factors : 0.588884E-04 0.709499E-06 0.0 %
masking and packing : 0.136506E+02 0.164465E+00 4.2 %
queue fft : 0.927857E+02 0.111790E+01 28.8 %
queue fft (serial) : 0.373958E+02 0.450551E+00 11.6 %
queue fft (message passing): 0.523662E+02 0.630918E+00 16.3 %
non-local psp FFM : 0.759287E+01 0.914803E-01 2.4 %
non-local psp FMF : 0.320203E+02 0.385787E+00 9.9 %
non-local psp FFM A : 0.148958E+01 0.179468E-01 0.5 %
non-local psp FFM B : 0.555511E+01 0.669290E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 23:09:46 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -62.56460926 -4.4D-05 0.00110 0.00032 0.01662 0.07466 3401.4
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 1.76115 -0.00023
2 Stretch 1 9 1.34128 0.00008
3 Stretch 2 3 1.38978 -0.00064
4 Stretch 2 7 1.39193 0.00110
5 Stretch 3 4 1.38267 0.00100
6 Stretch 3 10 1.07315 -0.00008
7 Stretch 4 5 1.38421 0.00077
8 Stretch 4 11 1.07283 -0.00055
9 Stretch 5 6 1.38249 -0.00073
10 Stretch 5 12 1.07114 -0.00021
11 Stretch 6 7 1.38262 0.00101
12 Stretch 6 8 1.73488 0.00028
13 Stretch 7 13 1.07233 -0.00028
14 Bend 1 2 3 122.95052 -0.00014
15 Bend 1 2 7 117.43502 0.00042
16 Bend 2 1 9 96.50306 0.00016
17 Bend 2 3 4 119.81744 0.00001
18 Bend 2 3 10 120.23765 -0.00005
19 Bend 2 7 6 119.42159 0.00018
20 Bend 2 7 13 120.73730 -0.00015
21 Bend 3 2 7 119.60371 -0.00028
22 Bend 3 4 5 121.18428 0.00016
23 Bend 3 4 11 119.38193 -0.00011
24 Bend 4 3 10 119.94428 0.00003
25 Bend 4 5 6 118.38960 0.00005
26 Bend 4 5 12 121.24878 -0.00003
27 Bend 5 4 11 119.43230 -0.00005
28 Bend 5 6 7 121.57709 -0.00012
29 Bend 5 6 8 119.40063 -0.00016
30 Bend 6 5 12 120.36156 -0.00002
31 Bend 6 7 13 119.83995 -0.00003
32 Bend 7 6 8 119.02019 0.00029
33 Torsion 1 2 3 4 179.06391 -0.00006
34 Torsion 1 2 3 10 -0.64751 -0.00005
35 Torsion 1 2 7 6 -178.39907 0.00013
36 Torsion 1 2 7 13 1.99226 0.00012
37 Torsion 2 3 4 5 -0.71638 -0.00006
38 Torsion 2 3 4 11 179.72955 -0.00001
39 Torsion 2 7 6 5 -0.77805 -0.00008
40 Torsion 2 7 6 8 179.75210 -0.00003
41 Torsion 3 2 1 9 10.44258 0.00027
42 Torsion 3 2 7 6 0.44407 0.00004
43 Torsion 3 2 7 13 -179.16459 0.00003
44 Torsion 3 4 5 6 0.39368 0.00002
45 Torsion 3 4 5 12 -179.68989 0.00003
46 Torsion 4 3 2 7 0.28749 0.00003
47 Torsion 4 5 6 7 0.36023 0.00005
48 Torsion 4 5 6 8 179.82811 0.00000
49 Torsion 5 4 3 10 178.99590 -0.00008
50 Torsion 5 6 7 13 178.83418 -0.00007
51 Torsion 6 5 4 11 179.94753 -0.00003
52 Torsion 7 2 1 9 -170.75608 0.00017
53 Torsion 7 2 3 10 -179.42394 0.00004
54 Torsion 7 6 5 12 -179.55696 0.00004
55 Torsion 8 6 5 12 -0.08908 -0.00000
56 Torsion 8 6 7 13 -0.63567 -0.00003
57 Torsion 10 3 4 11 -0.55817 -0.00002
58 Torsion 11 4 5 12 -0.13605 -0.00003
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:09:46 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:10:23 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256456861E+02 -0.19798E-04 0.37874E-03
20 -0.6256462564E+02 -0.13374E-05 0.27871E-05
30 -0.6256463027E+02 -0.14699E-06 0.13350E-06
40 -0.6256463049E+02 -0.99601E-07 0.10517E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:14:25 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256463049E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929729152E+02 ( -0.91892E+00/electron)
hartree energy : 0.2139822153E+03 ( 0.10190E+02/electron)
exc-corr energy : -0.1759540103E+02 ( -0.83788E+00/electron)
ion-ion energy : 0.1656566249E+03 ( 0.12743E+02/ion)
kinetic (planewave) : 0.3632971699E+02 ( 0.17300E+01/electron)
V_local (planewave) : -0.4655855612E+03 ( -0.22171E+02/electron)
V_nl (planewave) : 0.4647774647E+01 ( 0.22132E+00/electron)
V_Coul (planewave) : 0.4279644306E+03 ( 0.20379E+02/electron)
V_xc. (planewave) : -0.2265365250E+02 ( -0.10787E+01/electron)
Virial Coefficient : -0.1531170984E+01
orbital energies:
-0.2079217E+00 ( -5.658eV)
-0.2344929E+00 ( -6.381eV)
-0.2763137E+00 ( -7.519eV)
-0.2789677E+00 ( -7.591eV)
-0.3144820E+00 ( -8.558eV)
-0.3189272E+00 ( -8.679eV)
-0.3354529E+00 ( -9.128eV)
-0.3563248E+00 ( -9.696eV)
-0.3735654E+00 ( -10.165eV)
-0.3969893E+00 ( -10.803eV)
-0.4010605E+00 ( -10.913eV)
-0.4263392E+00 ( -11.601eV)
-0.4461193E+00 ( -12.140eV)
-0.4836227E+00 ( -13.160eV)
-0.5491863E+00 ( -14.944eV)
-0.5653725E+00 ( -15.385eV)
-0.6553566E+00 ( -17.833eV)
-0.6830915E+00 ( -18.588eV)
-0.7307707E+00 ( -19.885eV)
-0.7850887E+00 ( -21.364eV)
-0.8291999E+00 ( -22.564eV)
Total PSPW energy : -0.6256463049E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2195, 0.3693, -0.0289 )
spin down ( 0.2195, 0.3693, -0.0289 )
total ( 0.2195, 0.3693, -0.0289 )
ionic ( 0.2173, 0.3884, -0.0296 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0944, 0.8030, -0.0291 ) au
|mu| = 0.8091 au, 2.0564 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.347716E+02
main loop : 0.244309E+03
epilogue : 0.337576E+01
total : 0.282457E+03
cputime/step: 0.339319E+01 ( 72 evalulations, 32 linesearches)
Time spent doing total step percent
total time : 0.282458E+03 0.392303E+01 100.0 %
i/o time : 0.270245E+02 0.375340E+00 9.6 %
FFTs : 0.528025E+02 0.733368E+00 18.7 %
dot products : 0.584792E+01 0.812211E-01 2.1 %
geodesic : 0.276274E+02 0.383714E+00 9.8 %
fmf_dgemm : 0.267521E+02 0.371557E+00 9.5 %
m_diagonalize : 0.685332E-02 0.951850E-04 0.0 %
exchange correlation : 0.361722E+02 0.502391E+00 12.8 %
local pseudopotentials : 0.222305E+01 0.308756E-01 0.8 %
non-local pseudopotentials : 0.355906E+02 0.494314E+00 12.6 %
structure factors : 0.940655E+00 0.130646E-01 0.3 %
phase factors : 0.569810E-04 0.791403E-06 0.0 %
masking and packing : 0.118939E+02 0.165194E+00 4.2 %
queue fft : 0.805543E+02 0.111881E+01 28.5 %
queue fft (serial) : 0.324382E+02 0.450530E+00 11.5 %
queue fft (message passing): 0.454924E+02 0.631839E+00 16.1 %
non-local psp FFM : 0.657895E+01 0.913744E-01 2.3 %
non-local psp FMF : 0.277885E+02 0.385952E+00 9.8 %
non-local psp FFM A : 0.128193E+01 0.178046E-01 0.5 %
non-local psp FFM B : 0.481895E+01 0.669299E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 23:14:29 2017 <<<
Line search:
step= 1.00 grad=-2.7D-05 hess= 5.9D-06 energy= -62.564630 mode=downhill
new step= 2.29 predicted energy= -62.564640
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.77425434 0.54493499 0.25229447
2 C 6.0000 -1.02381527 0.60442510 0.07453214
3 C 6.0000 -0.30652086 1.79471056 0.02089152
4 C 6.0000 1.06944108 1.76279615 -0.09874476
5 C 6.0000 1.75506760 0.56241660 -0.15104591
6 C 6.0000 1.02832292 -0.61349961 -0.09171382
7 C 6.0000 -0.34915915 -0.61002389 0.01013029
8 Cl 17.0000 1.85879526 -2.13426916 -0.15988144
9 H 1.0000 -2.98196618 1.86378154 0.12554371
10 H 1.0000 -0.81653549 2.73737100 0.07680580
11 H 1.0000 1.61618224 2.68578361 -0.14551784
12 H 1.0000 2.82261427 0.53604881 -0.23799852
13 H 1.0000 -0.88602548 -1.53872408 0.02913138
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6715816437
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0108421057 -0.5185512829 -0.4705638390
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:14:29 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:15:06 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256453864E+02 -0.32858E-04 0.62968E-03
20 -0.6256463319E+02 -0.22301E-05 0.46150E-05
30 -0.6256464085E+02 -0.23987E-06 0.21900E-06
40 -0.6256464154E+02 -0.89898E-07 0.75313E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:19:37 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256464154E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929789507E+02 ( -0.91895E+00/electron)
hartree energy : 0.2140156011E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759617735E+02 ( -0.83791E+00/electron)
ion-ion energy : 0.1656903454E+03 ( 0.12745E+02/ion)
kinetic (planewave) : 0.3633267214E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656548258E+03 ( -0.22174E+02/electron)
V_nl (planewave) : 0.4647743019E+01 ( 0.22132E+00/electron)
V_Coul (planewave) : 0.4280312022E+03 ( 0.20382E+02/electron)
V_xc. (planewave) : -0.2265468662E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531144392E+01
orbital energies:
-0.2077637E+00 ( -5.654eV)
-0.2344904E+00 ( -6.381eV)
-0.2765340E+00 ( -7.525eV)
-0.2788958E+00 ( -7.589eV)
-0.3149621E+00 ( -8.571eV)
-0.3186371E+00 ( -8.671eV)
-0.3354145E+00 ( -9.127eV)
-0.3563124E+00 ( -9.696eV)
-0.3735983E+00 ( -10.166eV)
-0.3967081E+00 ( -10.795eV)
-0.4012196E+00 ( -10.918eV)
-0.4262661E+00 ( -11.599eV)
-0.4462258E+00 ( -12.143eV)
-0.4836010E+00 ( -13.160eV)
-0.5492683E+00 ( -14.946eV)
-0.5652797E+00 ( -15.382eV)
-0.6552633E+00 ( -17.831eV)
-0.6831817E+00 ( -18.590eV)
-0.7308786E+00 ( -19.888eV)
-0.7851462E+00 ( -21.365eV)
-0.8293007E+00 ( -22.567eV)
Total PSPW energy : -0.6256464154E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2189, 0.3686, -0.0310 )
spin down ( 0.2189, 0.3686, -0.0310 )
total ( 0.2189, 0.3686, -0.0310 )
ionic ( 0.2166, 0.3877, -0.0316 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0963, 0.8035, -0.0229 ) au
|mu| = 0.8096 au, 2.0576 Debye
Translation force removed: ( -0.00002 -0.00001 -0.00016)
============= Ion Gradients =================
Ion Forces:
1 S ( -0.000440 0.000065 -0.000489 )
2 C ( 0.000681 0.000169 0.000753 )
3 C ( -0.000093 -0.000047 0.000093 )
4 C ( -0.000105 -0.000194 0.000424 )
5 C ( 0.000019 0.000057 0.000141 )
6 C ( 0.000232 0.000102 -0.000475 )
7 C ( -0.000255 0.000183 -0.000033 )
8 Cl ( 0.000234 -0.000138 0.000049 )
9 H ( -0.000088 0.000021 0.000305 )
10 H ( -0.000141 -0.000036 -0.000003 )
11 H ( 0.000057 -0.000091 0.000219 )
12 H ( 0.000060 -0.000169 0.000231 )
13 H ( 0.000177 0.000035 0.000793 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.177839E-02
|F|/nion = 0.136799E-03
max|Fatom|= 0.102980E-02 ( 0.053eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.349108E+02
main loop : 0.277111E+03
epilogue : 0.322354E+01
total : 0.315245E+03
cputime/step: 0.342112E+01 ( 81 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.315246E+03 0.389193E+01 100.0 %
i/o time : 0.270066E+02 0.333415E+00 8.6 %
FFTs : 0.594753E+02 0.734263E+00 18.9 %
dot products : 0.691012E+01 0.853101E-01 2.2 %
geodesic : 0.305200E+02 0.376791E+00 9.7 %
fmf_dgemm : 0.295454E+02 0.364757E+00 9.4 %
m_diagonalize : 0.751518E-02 0.927800E-04 0.0 %
exchange correlation : 0.406942E+02 0.502398E+00 12.9 %
local pseudopotentials : 0.485142E+01 0.598941E-01 1.5 %
non-local pseudopotentials : 0.406733E+02 0.502140E+00 12.9 %
structure factors : 0.110262E+01 0.136125E-01 0.3 %
phase factors : 0.631809E-04 0.780011E-06 0.0 %
masking and packing : 0.133353E+02 0.164633E+00 4.2 %
queue fft : 0.905524E+02 0.111793E+01 28.7 %
queue fft (serial) : 0.364730E+02 0.450284E+00 11.6 %
queue fft (message passing): 0.511244E+02 0.631166E+00 16.2 %
non-local psp FFM : 0.739926E+01 0.913489E-01 2.3 %
non-local psp FMF : 0.312697E+02 0.386046E+00 9.9 %
non-local psp FFM A : 0.144059E+01 0.177850E-01 0.5 %
non-local psp FFM B : 0.542242E+01 0.669435E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 23:19:44 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -62.56464154 -3.2D-05 0.00052 0.00013 0.01949 0.09545 3999.4
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 1.76045 -0.00052
2 Stretch 1 9 1.34111 -0.00003
3 Stretch 2 3 1.39074 0.00030
4 Stretch 2 7 1.39075 -0.00005
5 Stretch 3 4 1.38152 -0.00012
6 Stretch 3 10 1.07324 -0.00004
7 Stretch 4 5 1.38338 -0.00003
8 Stretch 4 11 1.07379 0.00006
9 Stretch 5 6 1.38364 0.00029
10 Stretch 5 12 1.07141 -0.00003
11 Stretch 6 7 1.38125 -0.00025
12 Stretch 6 8 1.73409 -0.00022
13 Stretch 7 13 1.07288 0.00010
14 Bend 1 2 3 123.06892 0.00002
15 Bend 1 2 7 117.22658 -0.00004
16 Bend 2 1 9 96.38595 -0.00016
17 Bend 2 3 4 119.81865 0.00003
18 Bend 2 3 10 120.30642 0.00006
19 Bend 2 7 6 119.30056 -0.00005
20 Bend 2 7 13 120.81835 -0.00001
21 Bend 3 2 7 119.69497 0.00001
22 Bend 3 4 5 121.12739 -0.00012
23 Bend 3 4 11 119.40876 0.00002
24 Bend 4 3 10 119.87427 -0.00009
25 Bend 4 5 6 118.39244 0.00002
26 Bend 4 5 12 121.21533 -0.00010
27 Bend 5 4 11 119.46265 0.00010
28 Bend 5 6 7 121.65702 0.00009
29 Bend 5 6 8 119.47839 0.00006
30 Bend 6 5 12 120.39202 0.00008
31 Bend 6 7 13 119.87844 0.00006
32 Bend 7 6 8 118.86252 -0.00015
33 Torsion 1 2 3 4 178.98277 -0.00011
34 Torsion 1 2 3 10 -0.71908 -0.00008
35 Torsion 1 2 7 6 -178.20727 0.00022
36 Torsion 1 2 7 13 2.38531 0.00025
37 Torsion 2 3 4 5 -0.76528 -0.00010
38 Torsion 2 3 4 11 179.63385 -0.00003
39 Torsion 2 7 6 5 -0.95585 -0.00014
40 Torsion 2 7 6 8 179.57044 -0.00007
41 Torsion 3 2 1 9 7.27539 0.00017
42 Torsion 3 2 7 6 0.70381 0.00010
43 Torsion 3 2 7 13 -178.70361 0.00012
44 Torsion 3 4 5 6 0.52615 0.00006
45 Torsion 3 4 5 12 -179.63509 0.00005
46 Torsion 4 3 2 7 0.13821 0.00002
47 Torsion 4 5 6 7 0.34317 0.00006
48 Torsion 4 5 6 8 179.81371 -0.00001
49 Torsion 5 4 3 10 178.93788 -0.00013
50 Torsion 5 6 7 13 178.45724 -0.00016
51 Torsion 6 5 4 11 -179.87319 -0.00001
52 Torsion 7 2 1 9 -173.85337 0.00004
53 Torsion 7 2 3 10 -179.56364 0.00005
54 Torsion 7 6 5 12 -179.49696 0.00008
55 Torsion 8 6 5 12 -0.02642 0.00000
56 Torsion 8 6 7 13 -1.01647 -0.00009
57 Torsion 10 3 4 11 -0.66300 -0.00006
58 Torsion 11 4 5 12 -0.03443 -0.00003
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:19:44 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:20:21 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256463593E+02 -0.61938E-05 0.97469E-04
20 -0.6256465402E+02 -0.44784E-06 0.80211E-06
30 -0.6256465541E+02 -0.91107E-07 0.29218E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:23:46 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256465541E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929806794E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140130635E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759616497E+02 ( -0.83791E+00/electron)
ion-ion energy : 0.1656879732E+03 ( 0.12745E+02/ion)
kinetic (planewave) : 0.3633275667E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656499125E+03 ( -0.22174E+02/electron)
V_nl (planewave) : 0.4647628803E+01 ( 0.22132E+00/electron)
V_Coul (planewave) : 0.4280261269E+03 ( 0.20382E+02/electron)
V_xc. (planewave) : -0.2265466780E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531147914E+01
orbital energies:
-0.2077566E+00 ( -5.653eV)
-0.2344832E+00 ( -6.381eV)
-0.2765652E+00 ( -7.526eV)
-0.2789112E+00 ( -7.590eV)
-0.3150531E+00 ( -8.573eV)
-0.3185367E+00 ( -8.668eV)
-0.3354891E+00 ( -9.129eV)
-0.3562817E+00 ( -9.695eV)
-0.3735912E+00 ( -10.166eV)
-0.3967145E+00 ( -10.795eV)
-0.4012080E+00 ( -10.918eV)
-0.4262551E+00 ( -11.599eV)
-0.4462087E+00 ( -12.142eV)
-0.4836390E+00 ( -13.161eV)
-0.5492900E+00 ( -14.947eV)
-0.5652667E+00 ( -15.382eV)
-0.6552785E+00 ( -17.831eV)
-0.6831920E+00 ( -18.591eV)
-0.7307791E+00 ( -19.886eV)
-0.7851792E+00 ( -21.366eV)
-0.8293554E+00 ( -22.568eV)
Total PSPW energy : -0.6256465541E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2188, 0.3685, -0.0330 )
spin down ( 0.2188, 0.3685, -0.0330 )
total ( 0.2188, 0.3685, -0.0330 )
ionic ( 0.2165, 0.3877, -0.0334 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0954, 0.8028, -0.0200 ) au
|mu| = 0.8087 au, 2.0553 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.350509E+02
main loop : 0.207186E+03
epilogue : 0.308061E+01
total : 0.245318E+03
cputime/step: 0.339650E+01 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.245319E+03 0.402163E+01 100.0 %
i/o time : 0.270044E+02 0.442695E+00 11.0 %
FFTs : 0.447448E+02 0.733521E+00 18.2 %
dot products : 0.496119E+01 0.813311E-01 2.0 %
geodesic : 0.233533E+02 0.382841E+00 9.5 %
fmf_dgemm : 0.226194E+02 0.370809E+00 9.2 %
m_diagonalize : 0.527953E-02 0.865496E-04 0.0 %
exchange correlation : 0.306332E+02 0.502184E+00 12.5 %
local pseudopotentials : 0.222249E+01 0.364343E-01 0.9 %
non-local pseudopotentials : 0.301461E+02 0.494198E+00 12.3 %
structure factors : 0.797827E+00 0.130791E-01 0.3 %
phase factors : 0.588884E-04 0.965383E-06 0.0 %
masking and packing : 0.101344E+02 0.166137E+00 4.1 %
queue fft : 0.682260E+02 0.111846E+01 27.8 %
queue fft (serial) : 0.274584E+02 0.450138E+00 11.2 %
queue fft (message passing): 0.385446E+02 0.631879E+00 15.7 %
non-local psp FFM : 0.557328E+01 0.913653E-01 2.3 %
non-local psp FMF : 0.235357E+02 0.385832E+00 9.6 %
non-local psp FFM A : 0.108948E+01 0.178603E-01 0.4 %
non-local psp FFM B : 0.408033E+01 0.668907E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 23:23:49 2017 <<<
Line search:
step= 1.00 grad=-1.7D-05 hess= 2.9D-06 energy= -62.564655 mode=downhill
new step= 2.92 predicted energy= -62.564666
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.77800637 0.54349314 0.23052736
2 C 6.0000 -1.02279423 0.60442550 0.07030547
3 C 6.0000 -0.30711843 1.79541215 0.01522718
4 C 6.0000 1.06872709 1.76165616 -0.09748486
5 C 6.0000 1.75528540 0.56237816 -0.14881924
6 C 6.0000 1.02899975 -0.61426280 -0.09272443
7 C 6.0000 -0.34896554 -0.60964058 0.01014981
8 Cl 17.0000 1.86091995 -2.13301325 -0.15856148
9 H 1.0000 -2.98189993 1.86692256 0.15875897
10 H 1.0000 -0.81809736 2.73790541 0.06300272
11 H 1.0000 1.61701034 2.68422077 -0.14508382
12 H 1.0000 2.82312772 0.53486117 -0.23275219
13 H 1.0000 -0.88504179 -1.53860678 0.03188155
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6229908561
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0237338151 -0.5295395818 -1.1175398062
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:23:50 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:24:27 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256459743E+02 -0.22692E-04 0.35813E-03
20 -0.6256466419E+02 -0.16569E-05 0.29623E-05
30 -0.6256466975E+02 -0.15925E-06 0.12736E-06
40 -0.6256467007E+02 -0.84506E-07 0.14392E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:28:42 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256467007E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929849433E+02 ( -0.91898E+00/electron)
hartree energy : 0.2140080978E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759614097E+02 ( -0.83791E+00/electron)
ion-ion energy : 0.1656834316E+03 ( 0.12745E+02/ion)
kinetic (planewave) : 0.3633292222E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656404073E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647426652E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280161955E+03 ( 0.20382E+02/electron)
V_xc. (planewave) : -0.2265463137E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531157230E+01
orbital energies:
-0.2077529E+00 ( -5.653eV)
-0.2344779E+00 ( -6.381eV)
-0.2765999E+00 ( -7.527eV)
-0.2789513E+00 ( -7.591eV)
-0.3151505E+00 ( -8.576eV)
-0.3184003E+00 ( -8.664eV)
-0.3356350E+00 ( -9.133eV)
-0.3562185E+00 ( -9.693eV)
-0.3735930E+00 ( -10.166eV)
-0.3967402E+00 ( -10.796eV)
-0.4011887E+00 ( -10.917eV)
-0.4262389E+00 ( -11.599eV)
-0.4461766E+00 ( -12.141eV)
-0.4837187E+00 ( -13.163eV)
-0.5493302E+00 ( -14.948eV)
-0.5652479E+00 ( -15.381eV)
-0.6553085E+00 ( -17.832eV)
-0.6832146E+00 ( -18.591eV)
-0.7305858E+00 ( -19.880eV)
-0.7852449E+00 ( -21.368eV)
-0.8294728E+00 ( -22.571eV)
Total PSPW energy : -0.6256467007E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2186, 0.3685, -0.0368 )
spin down ( 0.2186, 0.3685, -0.0368 )
total ( 0.2186, 0.3685, -0.0368 )
ionic ( 0.2164, 0.3876, -0.0371 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0929, 0.8014, -0.0137 ) au
|mu| = 0.8069 au, 2.0508 Debye
Translation force removed: ( 0.00015 -0.00008 -0.00012)
============= Ion Gradients =================
Ion Forces:
1 S ( 0.000515 0.000059 -0.000303 )
2 C ( -0.001374 0.000632 0.000498 )
3 C ( -0.000541 -0.000407 0.000293 )
4 C ( 0.000686 0.000970 0.000014 )
5 C ( -0.000221 -0.000619 0.000080 )
6 C ( -0.000332 0.000895 -0.000009 )
7 C ( 0.000360 -0.000387 -0.000325 )
8 Cl ( 0.000074 -0.000444 0.000007 )
9 H ( -0.000120 0.000152 0.000178 )
10 H ( -0.000244 0.000063 0.000046 )
11 H ( -0.000331 -0.000134 0.000297 )
12 H ( -0.000165 0.000142 0.000159 )
13 H ( -0.000139 0.000088 0.000745 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.279214E-02
|F|/nion = 0.214780E-03
max|Fatom|= 0.159261E-02 ( 0.082eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.355179E+02
main loop : 0.260473E+03
epilogue : 0.336677E+01
total : 0.299357E+03
cputime/step: 0.342727E+01 ( 76 evalulations, 33 linesearches)
Time spent doing total step percent
total time : 0.299359E+03 0.393893E+01 100.0 %
i/o time : 0.277412E+02 0.365016E+00 9.3 %
FFTs : 0.557998E+02 0.734208E+00 18.6 %
dot products : 0.650054E+01 0.855334E-01 2.2 %
geodesic : 0.286663E+02 0.377189E+00 9.6 %
fmf_dgemm : 0.277551E+02 0.365199E+00 9.3 %
m_diagonalize : 0.657532E-02 0.865173E-04 0.0 %
exchange correlation : 0.381818E+02 0.502392E+00 12.8 %
local pseudopotentials : 0.485096E+01 0.638284E-01 1.6 %
non-local pseudopotentials : 0.382343E+02 0.503083E+00 12.8 %
structure factors : 0.104097E+01 0.136970E-01 0.3 %
phase factors : 0.596036E-04 0.784258E-06 0.0 %
masking and packing : 0.125210E+02 0.164750E+00 4.2 %
queue fft : 0.849658E+02 0.111797E+01 28.4 %
queue fft (serial) : 0.342461E+02 0.450607E+00 11.4 %
queue fft (message passing): 0.479499E+02 0.630920E+00 16.0 %
non-local psp FFM : 0.693543E+01 0.912556E-01 2.3 %
non-local psp FMF : 0.293883E+02 0.386689E+00 9.8 %
non-local psp FFM A : 0.134533E+01 0.177017E-01 0.4 %
non-local psp FFM B : 0.508647E+01 0.669273E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 23:28:49 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -62.56467007 -2.9D-05 0.00071 0.00019 0.01322 0.06273 4544.5
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 1.76356 0.00071
2 Stretch 1 9 1.34097 -0.00007
3 Stretch 2 3 1.39057 0.00022
4 Stretch 2 7 1.38983 -0.00054
5 Stretch 3 4 1.38087 -0.00054
6 Stretch 3 10 1.07316 -0.00003
7 Stretch 4 5 1.38285 -0.00036
8 Stretch 4 11 1.07425 0.00029
9 Stretch 5 6 1.38388 0.00016
10 Stretch 5 12 1.07149 0.00003
11 Stretch 6 7 1.38181 -0.00002
12 Stretch 6 8 1.73292 -0.00057
13 Stretch 7 13 1.07277 -0.00000
14 Bend 1 2 3 123.05326 -0.00000
15 Bend 1 2 7 117.14760 -0.00012
16 Bend 2 1 9 96.45187 0.00004
17 Bend 2 3 4 119.67564 -0.00006
18 Bend 2 3 10 120.35616 0.00008
19 Bend 2 7 6 119.31595 -0.00008
20 Bend 2 7 13 120.88324 0.00007
21 Bend 3 2 7 119.79675 0.00012
22 Bend 3 4 5 121.25895 0.00020
23 Bend 3 4 11 119.41655 -0.00006
24 Bend 4 3 10 119.96791 -0.00002
25 Bend 4 5 6 118.37971 -0.00005
26 Bend 4 5 12 121.33037 0.00005
27 Bend 5 4 11 119.32446 -0.00013
28 Bend 5 6 7 121.56953 -0.00013
29 Bend 5 6 8 119.45086 0.00001
30 Bend 6 5 12 120.28970 -0.00001
31 Bend 6 7 13 119.79747 0.00001
32 Bend 7 6 8 118.97921 0.00012
33 Torsion 1 2 3 4 179.35340 -0.00007
34 Torsion 1 2 3 10 -0.45035 -0.00005
35 Torsion 1 2 7 6 -178.91763 0.00012
36 Torsion 1 2 7 13 1.74793 0.00019
37 Torsion 2 3 4 5 -0.40504 -0.00004
38 Torsion 2 3 4 11 179.66845 -0.00003
39 Torsion 2 7 6 5 -0.55517 -0.00007
40 Torsion 2 7 6 8 179.67612 -0.00005
41 Torsion 3 2 1 9 4.37504 0.00007
42 Torsion 3 2 7 6 0.53733 0.00007
43 Torsion 3 2 7 13 -178.79712 0.00014
44 Torsion 3 4 5 6 0.39226 0.00005
45 Torsion 3 4 5 12 -179.77905 0.00002
46 Torsion 4 3 2 7 -0.06796 -0.00002
47 Torsion 4 5 6 7 0.09296 0.00001
48 Torsion 4 5 6 8 179.86060 -0.00001
49 Torsion 5 4 3 10 179.39949 -0.00007
50 Torsion 5 6 7 13 178.78662 -0.00013
51 Torsion 6 5 4 11 -179.68115 0.00004
52 Torsion 7 2 1 9 -176.18928 0.00002
53 Torsion 7 2 3 10 -179.87171 0.00001
54 Torsion 7 6 5 12 -179.73757 0.00004
55 Torsion 8 6 5 12 0.03007 0.00002
56 Torsion 8 6 7 13 -0.98209 -0.00011
57 Torsion 10 3 4 11 -0.52703 -0.00006
58 Torsion 11 4 5 12 0.14753 0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:28:49 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:29:27 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256464823E+02 -0.11363E-04 0.17547E-03
20 -0.6256468132E+02 -0.82180E-06 0.13011E-05
30 -0.6256468404E+02 -0.96763E-07 0.57576E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:33:08 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256468404E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929824953E+02 ( -0.91896E+00/electron)
hartree energy : 0.2139941725E+03 ( 0.10190E+02/electron)
exc-corr energy : -0.1759560901E+02 ( -0.83789E+00/electron)
ion-ion energy : 0.1656694178E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633096122E+02 ( 0.17300E+01/electron)
V_local (planewave) : -0.4656111370E+03 ( -0.22172E+02/electron)
V_nl (planewave) : 0.4647510459E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4279883451E+03 ( 0.20380E+02/electron)
V_xc. (planewave) : -0.2265392926E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531179162E+01
orbital energies:
-0.2077601E+00 ( -5.653eV)
-0.2344887E+00 ( -6.381eV)
-0.2766311E+00 ( -7.528eV)
-0.2789509E+00 ( -7.591eV)
-0.3152534E+00 ( -8.579eV)
-0.3183160E+00 ( -8.662eV)
-0.3356323E+00 ( -9.133eV)
-0.3562333E+00 ( -9.694eV)
-0.3735345E+00 ( -10.164eV)
-0.3967262E+00 ( -10.796eV)
-0.4011962E+00 ( -10.917eV)
-0.4262291E+00 ( -11.598eV)
-0.4461604E+00 ( -12.141eV)
-0.4837138E+00 ( -13.163eV)
-0.5493057E+00 ( -14.947eV)
-0.5653241E+00 ( -15.383eV)
-0.6553346E+00 ( -17.833eV)
-0.6832031E+00 ( -18.591eV)
-0.7305725E+00 ( -19.880eV)
-0.7851791E+00 ( -21.366eV)
-0.8293798E+00 ( -22.569eV)
Total PSPW energy : -0.6256468404E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2185, 0.3685, -0.0400 )
spin down ( 0.2185, 0.3685, -0.0400 )
total ( 0.2185, 0.3685, -0.0400 )
ionic ( 0.2162, 0.3876, -0.0402 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0935, 0.8022, -0.0091 ) au
|mu| = 0.8077 au, 2.0529 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.353777E+02
main loop : 0.223902E+03
epilogue : 0.351033E+01
total : 0.262790E+03
cputime/step: 0.339246E+01 ( 66 evalulations, 29 linesearches)
Time spent doing total step percent
total time : 0.262792E+03 0.398170E+01 100.0 %
i/o time : 0.277619E+02 0.420635E+00 10.6 %
FFTs : 0.484143E+02 0.733550E+00 18.4 %
dot products : 0.536208E+01 0.812437E-01 2.0 %
geodesic : 0.251902E+02 0.381669E+00 9.6 %
fmf_dgemm : 0.243970E+02 0.369651E+00 9.3 %
m_diagonalize : 0.588153E-02 0.891141E-04 0.0 %
exchange correlation : 0.331620E+02 0.502455E+00 12.6 %
local pseudopotentials : 0.222335E+01 0.336871E-01 0.8 %
non-local pseudopotentials : 0.326442E+02 0.494610E+00 12.4 %
structure factors : 0.869015E+00 0.131669E-01 0.3 %
phase factors : 0.541200E-04 0.820000E-06 0.0 %
masking and packing : 0.108802E+02 0.164851E+00 4.1 %
queue fft : 0.738211E+02 0.111850E+01 28.1 %
queue fft (serial) : 0.297355E+02 0.450538E+00 11.3 %
queue fft (message passing): 0.416821E+02 0.631547E+00 15.9 %
non-local psp FFM : 0.601769E+01 0.911771E-01 2.3 %
non-local psp FMF : 0.255009E+02 0.386377E+00 9.7 %
non-local psp FFM A : 0.116143E+01 0.175974E-01 0.4 %
non-local psp FFM B : 0.441895E+01 0.669539E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 23:33:12 2017 <<<
Line search:
step= 1.00 grad=-1.8D-05 hess= 4.3D-06 energy= -62.564684 mode=downhill
new step= 2.13 predicted energy= -62.564690
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.78032288 0.54324495 0.20722057
2 C 6.0000 -1.02308917 0.60482014 0.06880289
3 C 6.0000 -0.30775714 1.79535896 0.01238437
4 C 6.0000 1.06950946 1.76248069 -0.09466195
5 C 6.0000 1.75566434 0.56256702 -0.14877835
6 C 6.0000 1.02911157 -0.61377220 -0.09544067
7 C 6.0000 -0.34840226 -0.60945345 0.01291273
8 Cl 17.0000 1.86094236 -2.13409401 -0.16298464
9 H 1.0000 -2.98072133 1.86906701 0.18123860
10 H 1.0000 -0.82151722 2.73683771 0.05217282
11 H 1.0000 1.61797702 2.68442607 -0.14106535
12 H 1.0000 2.82360735 0.53334048 -0.23155615
13 H 1.0000 -0.88285549 -1.53907176 0.04418215
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.5267653179
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0801899964 -0.5500470677 -1.9254863436
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:33:12 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:33:50 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256464400E+02 -0.14584E-04 0.22545E-03
20 -0.6256468679E+02 -0.10733E-05 0.16903E-05
30 -0.6256469040E+02 -0.97249E-07 0.75988E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:37:41 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256469040E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929790741E+02 ( -0.91895E+00/electron)
hartree energy : 0.2139785460E+03 ( 0.10189E+02/electron)
exc-corr energy : -0.1759500801E+02 ( -0.83786E+00/electron)
ion-ion energy : 0.1656536350E+03 ( 0.12743E+02/ion)
kinetic (planewave) : 0.3632874553E+02 ( 0.17299E+01/electron)
V_local (planewave) : -0.4655782398E+03 ( -0.22170E+02/electron)
V_nl (planewave) : 0.4647630906E+01 ( 0.22132E+00/electron)
V_Coul (planewave) : 0.4279570920E+03 ( 0.20379E+02/electron)
V_xc. (planewave) : -0.2265313599E+02 ( -0.10787E+01/electron)
Virial Coefficient : -0.1531202141E+01
orbital energies:
-0.2077784E+00 ( -5.654eV)
-0.2345011E+00 ( -6.381eV)
-0.2766479E+00 ( -7.528eV)
-0.2789500E+00 ( -7.591eV)
-0.3153525E+00 ( -8.581eV)
-0.3182260E+00 ( -8.659eV)
-0.3356263E+00 ( -9.133eV)
-0.3562450E+00 ( -9.694eV)
-0.3734731E+00 ( -10.163eV)
-0.3967209E+00 ( -10.795eV)
-0.4012016E+00 ( -10.917eV)
-0.4262177E+00 ( -11.598eV)
-0.4461373E+00 ( -12.140eV)
-0.4837078E+00 ( -13.162eV)
-0.5492746E+00 ( -14.947eV)
-0.5654088E+00 ( -15.386eV)
-0.6553645E+00 ( -17.834eV)
-0.6831882E+00 ( -18.591eV)
-0.7305566E+00 ( -19.880eV)
-0.7851018E+00 ( -21.364eV)
-0.8292737E+00 ( -22.566eV)
Total PSPW energy : -0.6256469040E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2183, 0.3684, -0.0436 )
spin down ( 0.2183, 0.3684, -0.0436 )
total ( 0.2183, 0.3684, -0.0436 )
ionic ( 0.2160, 0.3875, -0.0437 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0941, 0.8032, -0.0038 ) au
|mu| = 0.8087 au, 2.0554 Debye
Translation force removed: ( 0.00010 -0.00003 -0.00008)
============= Ion Gradients =================
Ion Forces:
1 S ( 0.000667 0.000050 0.000031 )
2 C ( -0.001322 -0.000018 -0.000145 )
3 C ( 0.000089 -0.000093 0.000250 )
4 C ( 0.000032 0.000205 -0.000302 )
5 C ( -0.000165 -0.000388 0.000068 )
6 C ( -0.000324 0.000343 0.000541 )
7 C ( 0.000365 -0.000353 -0.000376 )
8 Cl ( -0.000127 0.000027 -0.000096 )
9 H ( -0.000011 0.000020 0.000132 )
10 H ( 0.000070 0.000084 0.000112 )
11 H ( -0.000203 0.000089 0.000280 )
12 H ( -0.000144 0.000267 0.000055 )
13 H ( -0.000190 0.000081 0.000391 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.200397E-02
|F|/nion = 0.154151E-03
max|Fatom|= 0.133035E-02 ( 0.068eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.356188E+02
main loop : 0.237091E+03
epilogue : 0.310707E+01
total : 0.275817E+03
cputime/step: 0.343610E+01 ( 69 evalulations, 30 linesearches)
Time spent doing total step percent
total time : 0.275818E+03 0.399737E+01 100.0 %
i/o time : 0.276036E+02 0.400052E+00 10.0 %
FFTs : 0.506942E+02 0.734699E+00 18.4 %
dot products : 0.594026E+01 0.860907E-01 2.2 %
geodesic : 0.261704E+02 0.379281E+00 9.5 %
fmf_dgemm : 0.253444E+02 0.367310E+00 9.2 %
m_diagonalize : 0.605414E-02 0.877412E-04 0.0 %
exchange correlation : 0.346632E+02 0.502365E+00 12.6 %
local pseudopotentials : 0.484923E+01 0.702787E-01 1.8 %
non-local pseudopotentials : 0.347499E+02 0.503622E+00 12.6 %
structure factors : 0.947931E+00 0.137381E-01 0.3 %
phase factors : 0.579357E-04 0.839648E-06 0.0 %
masking and packing : 0.113960E+02 0.165159E+00 4.1 %
queue fft : 0.771354E+02 0.111790E+01 28.0 %
queue fft (serial) : 0.310902E+02 0.450583E+00 11.3 %
queue fft (message passing): 0.435304E+02 0.630875E+00 15.8 %
non-local psp FFM : 0.630293E+01 0.913469E-01 2.3 %
non-local psp FMF : 0.266563E+02 0.386323E+00 9.7 %
non-local psp FFM A : 0.122647E+01 0.177750E-01 0.4 %
non-local psp FFM B : 0.461972E+01 0.669525E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 23:37:48 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -62.56469040 -2.0D-05 0.00085 0.00013 0.01142 0.04404 5083.5
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 1.76375 0.00085
2 Stretch 1 9 1.34113 0.00001
3 Stretch 2 3 1.39006 -0.00015
4 Stretch 2 7 1.39025 -0.00016
5 Stretch 3 4 1.38181 0.00018
6 Stretch 3 10 1.07327 0.00003
7 Stretch 4 5 1.38330 0.00002
8 Stretch 4 11 1.07376 0.00001
9 Stretch 5 6 1.38365 0.00000
10 Stretch 5 12 1.07154 0.00005
11 Stretch 6 7 1.38178 0.00018
12 Stretch 6 8 1.73432 0.00001
13 Stretch 7 13 1.07276 -0.00001
14 Bend 1 2 3 123.07861 -0.00000
15 Bend 1 2 7 117.14018 -0.00011
16 Bend 2 1 9 96.47901 0.00011
17 Bend 2 3 4 119.71450 -0.00007
18 Bend 2 3 10 120.22893 -0.00006
19 Bend 2 7 6 119.31992 0.00007
20 Bend 2 7 13 120.92600 0.00003
21 Bend 3 2 7 119.78109 0.00012
22 Bend 3 4 5 121.20251 0.00004
23 Bend 3 4 11 119.47419 0.00005
24 Bend 4 3 10 120.05656 0.00013
25 Bend 4 5 6 118.39115 -0.00006
26 Bend 4 5 12 121.40204 0.00016
27 Bend 5 4 11 119.32277 -0.00009
28 Bend 5 6 7 121.59041 -0.00010
29 Bend 5 6 8 119.46630 0.00003
30 Bend 6 5 12 120.20674 -0.00010
31 Bend 6 7 13 119.75194 -0.00011
32 Bend 7 6 8 118.94321 0.00006
33 Torsion 1 2 3 4 179.93164 0.00002
34 Torsion 1 2 3 10 -0.03828 0.00002
35 Torsion 1 2 7 6 -179.98719 -0.00005
36 Torsion 1 2 7 13 0.54682 0.00003
37 Torsion 2 3 4 5 0.07675 0.00003
38 Torsion 2 3 4 11 179.80816 -0.00003
39 Torsion 2 7 6 5 0.05185 0.00003
40 Torsion 2 7 6 8 179.94664 -0.00004
41 Torsion 3 2 1 9 1.78708 0.00000
42 Torsion 3 2 7 6 0.13855 0.00001
43 Torsion 3 2 7 13 -179.32744 0.00009
44 Torsion 3 4 5 6 0.10982 0.00000
45 Torsion 3 4 5 12 -179.98568 -0.00001
46 Torsion 4 3 2 7 -0.20190 -0.00004
47 Torsion 4 5 6 7 -0.17505 -0.00004
48 Torsion 4 5 6 8 179.93069 0.00003
49 Torsion 5 4 3 10 -179.95327 0.00004
50 Torsion 5 6 7 13 179.52421 -0.00005
51 Torsion 6 5 4 11 -179.62199 0.00007
52 Torsion 7 2 1 9 -178.08267 0.00007
53 Torsion 7 2 3 10 179.82818 -0.00005
54 Torsion 7 6 5 12 179.91927 -0.00002
55 Torsion 8 6 5 12 0.02501 0.00005
56 Torsion 8 6 7 13 -0.58100 -0.00012
57 Torsion 10 3 4 11 -0.22186 -0.00003
58 Torsion 11 4 5 12 0.28251 0.00005
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:37:48 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:38:27 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256468243E+02 -0.44607E-05 0.73672E-04
20 -0.6256469528E+02 -0.32657E-06 0.60121E-06
30 -0.6256469622E+02 -0.82670E-07 0.18735E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:41:44 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256469622E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929813314E+02 ( -0.91896E+00/electron)
hartree energy : 0.2139905975E+03 ( 0.10190E+02/electron)
exc-corr energy : -0.1759543367E+02 ( -0.83788E+00/electron)
ion-ion energy : 0.1656657685E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633020880E+02 ( 0.17300E+01/electron)
V_local (planewave) : -0.4656033742E+03 ( -0.22172E+02/electron)
V_nl (planewave) : 0.4647536748E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4279811950E+03 ( 0.20380E+02/electron)
V_xc. (planewave) : -0.2265369958E+02 ( -0.10787E+01/electron)
Virial Coefficient : -0.1531186959E+01
orbital energies:
-0.2077285E+00 ( -5.653eV)
-0.2345003E+00 ( -6.381eV)
-0.2767171E+00 ( -7.530eV)
-0.2789032E+00 ( -7.589eV)
-0.3154673E+00 ( -8.584eV)
-0.3181919E+00 ( -8.659eV)
-0.3355269E+00 ( -9.130eV)
-0.3563246E+00 ( -9.696eV)
-0.3734595E+00 ( -10.162eV)
-0.3966679E+00 ( -10.794eV)
-0.4012231E+00 ( -10.918eV)
-0.4262206E+00 ( -11.598eV)
-0.4462037E+00 ( -12.142eV)
-0.4836728E+00 ( -13.162eV)
-0.5492729E+00 ( -14.947eV)
-0.5654054E+00 ( -15.386eV)
-0.6553527E+00 ( -17.833eV)
-0.6831973E+00 ( -18.591eV)
-0.7307157E+00 ( -19.884eV)
-0.7850895E+00 ( -21.364eV)
-0.8292259E+00 ( -22.565eV)
Total PSPW energy : -0.6256469622E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2181, 0.3683, -0.0454 )
spin down ( 0.2181, 0.3683, -0.0454 )
total ( 0.2181, 0.3683, -0.0454 )
ionic ( 0.2158, 0.3874, -0.0454 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0961, 0.8042, -0.0002 ) au
|mu| = 0.8099 au, 2.0585 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.360580E+02
main loop : 0.200402E+03
epilogue : 0.291786E+01
total : 0.239378E+03
cputime/step: 0.339665E+01 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.239380E+03 0.405728E+01 100.0 %
i/o time : 0.278501E+02 0.472036E+00 11.6 %
FFTs : 0.433042E+02 0.733969E+00 18.1 %
dot products : 0.479056E+01 0.811959E-01 2.0 %
geodesic : 0.224758E+02 0.380945E+00 9.4 %
fmf_dgemm : 0.217730E+02 0.369033E+00 9.1 %
m_diagonalize : 0.526426E-02 0.892248E-04 0.0 %
exchange correlation : 0.296452E+02 0.502462E+00 12.4 %
local pseudopotentials : 0.222436E+01 0.377010E-01 0.9 %
non-local pseudopotentials : 0.291954E+02 0.494838E+00 12.2 %
structure factors : 0.781313E+00 0.132426E-01 0.3 %
phase factors : 0.600805E-04 0.101831E-05 0.0 %
masking and packing : 0.975396E+01 0.165321E+00 4.1 %
queue fft : 0.659625E+02 0.111801E+01 27.6 %
queue fft (serial) : 0.265882E+02 0.450648E+00 11.1 %
queue fft (message passing): 0.372252E+02 0.630936E+00 15.6 %
non-local psp FFM : 0.538253E+01 0.912294E-01 2.2 %
non-local psp FMF : 0.228037E+02 0.386504E+00 9.5 %
non-local psp FFM A : 0.104231E+01 0.176662E-01 0.4 %
non-local psp FFM B : 0.394781E+01 0.669120E-01 1.6 %
>>> JOB COMPLETED AT Thu Jul 27 23:41:48 2017 <<<
Line search:
step= 1.00 grad=-7.5D-06 hess= 1.7D-06 energy= -62.564696 mode=downhill
new step= 2.20 predicted energy= -62.564699
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.77976602 0.54395967 0.19459517
2 C 6.0000 -1.02504051 0.60378813 0.06372494
3 C 6.0000 -0.30834074 1.79377586 0.00799884
4 C 6.0000 1.06919331 1.76265002 -0.09540435
5 C 6.0000 1.75515238 0.56252617 -0.14770564
6 C 6.0000 1.02843262 -0.61328731 -0.09478802
7 C 6.0000 -0.34875226 -0.61077062 0.01126850
8 Cl 17.0000 1.86113902 -2.13409336 -0.16137380
9 H 1.0000 -2.97451011 1.87090908 0.20204681
10 H 1.0000 -0.82135635 2.73582540 0.04477813
11 H 1.0000 1.61591824 2.68541845 -0.13948683
12 H 1.0000 2.82322423 0.53531760 -0.22792776
13 H 1.0000 -0.88314718 -1.54026747 0.04670103
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6210633896
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0999577208 -0.5611272811 -2.3303246208
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:41:48 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:42:26 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256467786E+02 -0.64021E-05 0.10656E-03
20 -0.6256469644E+02 -0.47285E-06 0.88092E-06
30 -0.6256469788E+02 -0.94304E-07 0.31198E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:45:47 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256469788E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929834884E+02 ( -0.91897E+00/electron)
hartree energy : 0.2140051541E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759594814E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656803724E+03 ( 0.12745E+02/ion)
kinetic (planewave) : 0.3633198297E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656336769E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647417585E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280103082E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265438078E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531166957E+01
orbital energies:
-0.2076751E+00 ( -5.651eV)
-0.2344959E+00 ( -6.381eV)
-0.2767938E+00 ( -7.532eV)
-0.2788447E+00 ( -7.588eV)
-0.3155890E+00 ( -8.588eV)
-0.3181649E+00 ( -8.658eV)
-0.3354040E+00 ( -9.127eV)
-0.3564187E+00 ( -9.699eV)
-0.3734441E+00 ( -10.162eV)
-0.3966055E+00 ( -10.792eV)
-0.4012466E+00 ( -10.919eV)
-0.4262236E+00 ( -11.598eV)
-0.4462814E+00 ( -12.144eV)
-0.4836285E+00 ( -13.160eV)
-0.5492681E+00 ( -14.946eV)
-0.5653989E+00 ( -15.385eV)
-0.6553386E+00 ( -17.833eV)
-0.6832045E+00 ( -18.591eV)
-0.7309079E+00 ( -19.889eV)
-0.7850747E+00 ( -21.363eV)
-0.8291659E+00 ( -22.563eV)
Total PSPW energy : -0.6256469788E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2180, 0.3681, -0.0476 )
spin down ( 0.2180, 0.3681, -0.0476 )
total ( 0.2180, 0.3681, -0.0476 )
ionic ( 0.2156, 0.3873, -0.0475 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0986, 0.8055, 0.0043 ) au
|mu| = 0.8115 au, 2.0626 Debye
Translation force removed: ( -0.00004 0.00003 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 S ( -0.000209 0.000037 0.000128 )
2 C ( 0.000459 -0.000367 -0.000271 )
3 C ( 0.000072 0.000210 0.000093 )
4 C ( -0.000290 -0.000384 -0.000245 )
5 C ( 0.000222 0.000176 0.000015 )
6 C ( 0.000199 -0.000429 0.000271 )
7 C ( -0.000135 0.000262 -0.000286 )
8 Cl ( -0.000010 0.000157 0.000009 )
9 H ( 0.000009 -0.000085 0.000021 )
10 H ( 0.000063 -0.000019 0.000046 )
11 H ( 0.000132 0.000073 0.000131 )
12 H ( 0.000067 -0.000062 -0.000038 )
13 H ( 0.000075 -0.000042 0.000175 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.122596E-02
|F|/nion = 0.943044E-04
max|Fatom|= 0.647429E-03 ( 0.033eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.356239E+02
main loop : 0.207666E+03
epilogue : 0.306243E+01
total : 0.246352E+03
cputime/step: 0.346110E+01 ( 60 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.246354E+03 0.410590E+01 100.0 %
i/o time : 0.275619E+02 0.459365E+00 11.2 %
FFTs : 0.441371E+02 0.735619E+00 17.9 %
dot products : 0.522258E+01 0.870429E-01 2.1 %
geodesic : 0.232479E+02 0.387466E+00 9.4 %
fmf_dgemm : 0.225187E+02 0.375311E+00 9.1 %
m_diagonalize : 0.530837E-02 0.884728E-04 0.0 %
exchange correlation : 0.301411E+02 0.502351E+00 12.2 %
local pseudopotentials : 0.485236E+01 0.808726E-01 2.0 %
non-local pseudopotentials : 0.303045E+02 0.505075E+00 12.3 %
structure factors : 0.834402E+00 0.139067E-01 0.3 %
phase factors : 0.579347E-04 0.965579E-06 0.0 %
masking and packing : 0.996112E+01 0.166019E+00 4.0 %
queue fft : 0.670864E+02 0.111811E+01 27.2 %
queue fft (serial) : 0.270365E+02 0.450609E+00 11.0 %
queue fft (message passing): 0.378632E+02 0.631053E+00 15.4 %
non-local psp FFM : 0.547543E+01 0.912571E-01 2.2 %
non-local psp FMF : 0.231886E+02 0.386476E+00 9.4 %
non-local psp FFM A : 0.106561E+01 0.177602E-01 0.4 %
non-local psp FFM B : 0.401199E+01 0.668665E-01 1.6 %
>>> JOB COMPLETED AT Thu Jul 27 23:45:54 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -62.56469788 -7.5D-06 0.00031 0.00007 0.00849 0.03932 5569.5
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 1.76062 -0.00031
2 Stretch 1 9 1.34118 0.00003
3 Stretch 2 3 1.39026 -0.00009
4 Stretch 2 7 1.39114 0.00017
5 Stretch 3 4 1.38176 0.00008
6 Stretch 3 10 1.07331 -0.00001
7 Stretch 4 5 1.38332 0.00002
8 Stretch 4 11 1.07348 -0.00013
9 Stretch 5 6 1.38328 -0.00007
10 Stretch 5 12 1.07143 -0.00002
11 Stretch 6 7 1.38126 -0.00009
12 Stretch 6 8 1.73513 0.00020
13 Stretch 7 13 1.07275 0.00000
14 Bend 1 2 3 123.08307 0.00004
15 Bend 1 2 7 117.23543 0.00000
16 Bend 2 1 9 96.40233 -0.00006
17 Bend 2 3 4 119.84498 0.00005
18 Bend 2 3 10 120.23114 -0.00004
19 Bend 2 7 6 119.28734 -0.00004
20 Bend 2 7 13 120.86789 0.00002
21 Bend 3 2 7 119.68118 -0.00004
22 Bend 3 4 5 121.11348 -0.00010
23 Bend 3 4 11 119.43623 0.00004
24 Bend 4 3 10 119.92388 -0.00001
25 Bend 4 5 6 118.39114 0.00006
26 Bend 4 5 12 121.27788 -0.00005
27 Bend 5 4 11 119.44991 0.00005
28 Bend 5 6 7 121.68152 0.00007
29 Bend 5 6 8 119.43462 -0.00001
30 Bend 6 5 12 120.33096 -0.00001
31 Bend 6 7 13 119.84392 0.00002
32 Bend 7 6 8 118.88383 -0.00006
33 Torsion 1 2 3 4 -179.96106 0.00004
34 Torsion 1 2 3 10 0.02399 0.00003
35 Torsion 1 2 7 6 179.84523 -0.00007
36 Torsion 1 2 7 13 0.18229 -0.00000
37 Torsion 2 3 4 5 0.13044 0.00003
38 Torsion 2 3 4 11 179.90536 -0.00003
39 Torsion 2 7 6 5 0.13017 0.00004
40 Torsion 2 7 6 8 -179.92522 0.00002
41 Torsion 3 2 1 9 0.19169 -0.00002
42 Torsion 3 2 7 6 0.04267 -0.00001
43 Torsion 3 2 7 13 -179.62027 0.00006
44 Torsion 3 4 5 6 0.03837 -0.00000
45 Torsion 3 4 5 12 179.99711 -0.00002
46 Torsion 4 3 2 7 -0.17057 -0.00002
47 Torsion 4 5 6 7 -0.17027 -0.00003
48 Torsion 4 5 6 8 179.88541 -0.00001
49 Torsion 5 4 3 10 -179.85466 0.00005
50 Torsion 5 6 7 13 179.79662 -0.00003
51 Torsion 6 5 4 11 -179.73652 0.00006
52 Torsion 7 2 1 9 -179.60359 0.00004
53 Torsion 7 2 3 10 179.81448 -0.00004
54 Torsion 7 6 5 12 179.87058 -0.00001
55 Torsion 8 6 5 12 -0.07374 0.00000
56 Torsion 8 6 7 13 -0.25877 -0.00005
57 Torsion 10 3 4 11 -0.07974 -0.00001
58 Torsion 11 4 5 12 0.22222 0.00004
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:45:54 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:46:32 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256469737E+02 -0.71557E-06 0.10495E-04
20 -0.6256469932E+02 -0.78422E-07 0.63951E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:48:47 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256469932E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929826220E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140036641E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759589704E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656788103E+03 ( 0.12745E+02/ion)
kinetic (planewave) : 0.3633180089E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656305190E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647441407E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280073282E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265431369E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531167234E+01
orbital energies:
-0.2076828E+00 ( -5.651eV)
-0.2344820E+00 ( -6.381eV)
-0.2767727E+00 ( -7.531eV)
-0.2788537E+00 ( -7.588eV)
-0.3155322E+00 ( -8.586eV)
-0.3181911E+00 ( -8.658eV)
-0.3354354E+00 ( -9.128eV)
-0.3564151E+00 ( -9.699eV)
-0.3734490E+00 ( -10.162eV)
-0.3966466E+00 ( -10.793eV)
-0.4012071E+00 ( -10.917eV)
-0.4262297E+00 ( -11.598eV)
-0.4462615E+00 ( -12.143eV)
-0.4836303E+00 ( -13.160eV)
-0.5492891E+00 ( -14.947eV)
-0.5653472E+00 ( -15.384eV)
-0.6553383E+00 ( -17.833eV)
-0.6831951E+00 ( -18.591eV)
-0.7308630E+00 ( -19.888eV)
-0.7851049E+00 ( -21.364eV)
-0.8292043E+00 ( -22.564eV)
Total PSPW energy : -0.6256469932E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2180, 0.3681, -0.0471 )
spin down ( 0.2180, 0.3681, -0.0471 )
total ( 0.2180, 0.3681, -0.0471 )
ionic ( 0.2157, 0.3872, -0.0470 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0982, 0.8051, 0.0042 ) au
|mu| = 0.8111 au, 2.0614 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.356016E+02
main loop : 0.136900E+03
epilogue : 0.306451E+01
total : 0.175566E+03
cputime/step: 0.342251E+01 ( 40 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.175568E+03 0.438920E+01 100.0 %
i/o time : 0.275424E+02 0.688559E+00 15.7 %
FFTs : 0.294482E+02 0.736205E+00 16.8 %
dot products : 0.325414E+01 0.813535E-01 1.9 %
geodesic : 0.154145E+02 0.385364E+00 8.8 %
fmf_dgemm : 0.149548E+02 0.373870E+00 8.5 %
m_diagonalize : 0.393604E-02 0.984010E-04 0.0 %
exchange correlation : 0.200963E+02 0.502406E+00 11.4 %
local pseudopotentials : 0.222427E+01 0.556068E-01 1.3 %
non-local pseudopotentials : 0.197978E+02 0.494944E+00 11.3 %
structure factors : 0.536379E+00 0.134095E-01 0.3 %
phase factors : 0.581741E-04 0.145435E-05 0.0 %
masking and packing : 0.668735E+01 0.167184E+00 3.8 %
queue fft : 0.447215E+02 0.111804E+01 25.5 %
queue fft (serial) : 0.180279E+02 0.450697E+00 10.3 %
queue fft (message passing): 0.252367E+02 0.630918E+00 14.4 %
non-local psp FFM : 0.365121E+01 0.912802E-01 2.1 %
non-local psp FMF : 0.154638E+02 0.386595E+00 8.8 %
non-local psp FFM A : 0.709826E+00 0.177457E-01 0.4 %
non-local psp FFM B : 0.267571E+01 0.668927E-01 1.5 %
>>> JOB COMPLETED AT Thu Jul 27 23:48:50 2017 <<<
Line search:
step= 1.00 grad=-2.3D-06 hess= 8.6D-07 energy= -62.564699 mode=downhill
new step= 1.33 predicted energy= -62.564699
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.77985490 0.54408822 0.19777533
2 C 6.0000 -1.02497137 0.60363055 0.06309984
3 C 6.0000 -0.30844719 1.79390473 0.00803439
4 C 6.0000 1.06886494 1.76220447 -0.09612413
5 C 6.0000 1.75535156 0.56237030 -0.14800968
6 C 6.0000 1.02872123 -0.61365945 -0.09454051
7 C 6.0000 -0.34872389 -0.61064688 0.01023731
8 Cl 17.0000 1.86139931 -2.13392231 -0.16027824
9 H 1.0000 -2.97519331 1.87089296 0.19959720
10 H 1.0000 -0.82087128 2.73620462 0.04646890
11 H 1.0000 1.61575682 2.68518770 -0.13935760
12 H 1.0000 2.82345944 0.53552138 -0.22808606
13 H 1.0000 -0.88334474 -1.54002465 0.04561029
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6147747060
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0931851723 -0.5606127582 -2.2297044385
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:48:50 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:49:28 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256469931E+02 -0.12235E-06 0.11881E-05
20 -0.6256469941E+02 -0.90246E-07 0.71612E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:50:55 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256469941E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929816097E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140032449E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759588041E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656782952E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633174171E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656295684E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647467623E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280064898E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265429167E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531165313E+01
orbital energies:
-0.2076865E+00 ( -5.651eV)
-0.2344741E+00 ( -6.380eV)
-0.2767658E+00 ( -7.531eV)
-0.2788521E+00 ( -7.588eV)
-0.3155154E+00 ( -8.586eV)
-0.3181980E+00 ( -8.659eV)
-0.3354441E+00 ( -9.128eV)
-0.3564125E+00 ( -9.699eV)
-0.3734467E+00 ( -10.162eV)
-0.3966592E+00 ( -10.794eV)
-0.4011931E+00 ( -10.917eV)
-0.4262298E+00 ( -11.598eV)
-0.4462529E+00 ( -12.143eV)
-0.4836282E+00 ( -13.160eV)
-0.5492945E+00 ( -14.947eV)
-0.5653273E+00 ( -15.383eV)
-0.6553375E+00 ( -17.833eV)
-0.6831895E+00 ( -18.591eV)
-0.7308500E+00 ( -19.888eV)
-0.7851133E+00 ( -21.364eV)
-0.8292099E+00 ( -22.564eV)
Total PSPW energy : -0.6256469941E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2180, 0.3681, -0.0469 )
spin down ( 0.2180, 0.3681, -0.0469 )
total ( 0.2180, 0.3681, -0.0469 )
ionic ( 0.2157, 0.3872, -0.0468 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0982, 0.8048, 0.0048 ) au
|mu| = 0.8108 au, 2.0608 Debye
Translation force removed: ( -0.00000 0.00001 0.00000)
============= Ion Gradients =================
Ion Forces:
1 S ( -0.000130 -0.000049 -0.000154 )
2 C ( 0.000234 -0.000001 0.000045 )
3 C ( -0.000004 0.000046 0.000131 )
4 C ( -0.000018 -0.000073 -0.000092 )
5 C ( 0.000023 0.000059 0.000027 )
6 C ( 0.000061 -0.000085 0.000119 )
7 C ( -0.000026 0.000052 -0.000074 )
8 Cl ( 0.000024 0.000056 0.000073 )
9 H ( -0.000013 -0.000034 0.000071 )
10 H ( -0.000019 -0.000029 -0.000013 )
11 H ( 0.000037 -0.000018 0.000074 )
12 H ( 0.000003 -0.000058 -0.000053 )
13 H ( 0.000046 -0.000031 0.000169 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.483536E-03
|F|/nion = 0.371950E-04
max|Fatom|= 0.238606E-03 ( 0.012eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.361334E+02
main loop : 0.924879E+02
epilogue : 0.340450E+01
total : 0.132026E+03
cputime/step: 0.355723E+01 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.132027E+03 0.507798E+01 100.0 %
i/o time : 0.284130E+02 0.109281E+01 21.5 %
FFTs : 0.193661E+02 0.744851E+00 14.7 %
dot products : 0.244115E+01 0.938905E-01 1.8 %
geodesic : 0.933007E+01 0.358849E+00 7.1 %
fmf_dgemm : 0.907757E+01 0.349137E+00 6.9 %
m_diagonalize : 0.242543E-02 0.932856E-04 0.0 %
exchange correlation : 0.130579E+02 0.502226E+00 9.9 %
local pseudopotentials : 0.485178E+01 0.186607E+00 3.7 %
non-local pseudopotentials : 0.134689E+02 0.518035E+00 10.2 %
structure factors : 0.397541E+00 0.152900E-01 0.3 %
phase factors : 0.600815E-04 0.231083E-05 0.0 %
masking and packing : 0.446973E+01 0.171913E+00 3.4 %
queue fft : 0.290614E+02 0.111774E+01 22.0 %
queue fft (serial) : 0.117101E+02 0.450389E+00 8.9 %
queue fft (message passing): 0.164039E+02 0.630921E+00 12.4 %
non-local psp FFM : 0.237211E+01 0.912351E-01 1.8 %
non-local psp FMF : 0.100364E+02 0.386017E+00 7.6 %
non-local psp FFM A : 0.460990E+00 0.177304E-01 0.3 %
non-local psp FFM B : 0.173870E+01 0.668731E-01 1.3 %
>>> JOB COMPLETED AT Thu Jul 27 23:51:02 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -62.56469941 -1.5D-06 0.00016 0.00003 0.00153 0.00601 5877.5
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 1.76105 -0.00016
2 Stretch 1 9 1.34111 0.00000
3 Stretch 2 3 1.39039 0.00001
4 Stretch 2 7 1.39089 0.00003
5 Stretch 3 4 1.38161 -0.00003
6 Stretch 3 10 1.07331 -0.00000
7 Stretch 4 5 1.38331 0.00001
8 Stretch 4 11 1.07371 -0.00000
9 Stretch 5 6 1.38344 0.00003
10 Stretch 5 12 1.07144 0.00001
11 Stretch 6 7 1.38143 0.00001
12 Stretch 6 8 1.73461 0.00006
13 Stretch 7 13 1.07276 -0.00001
14 Bend 1 2 3 123.05937 -0.00004
15 Bend 1 2 7 117.25066 0.00005
16 Bend 2 1 9 96.41899 -0.00004
17 Bend 2 3 4 119.80703 0.00004
18 Bend 2 3 10 120.27332 -0.00001
19 Bend 2 7 6 119.31315 -0.00002
20 Bend 2 7 13 120.84928 0.00000
21 Bend 3 2 7 119.68995 -0.00001
22 Bend 3 4 5 121.16121 -0.00001
23 Bend 3 4 11 119.41126 -0.00001
24 Bend 4 3 10 119.91965 -0.00003
25 Bend 4 5 6 118.37377 -0.00000
26 Bend 4 5 12 121.28238 -0.00003
27 Bend 5 4 11 119.42743 0.00002
28 Bend 5 6 7 121.65473 0.00000
29 Bend 5 6 8 119.43500 0.00002
30 Bend 6 5 12 120.34384 0.00003
31 Bend 6 7 13 119.83706 0.00002
32 Bend 7 6 8 118.91027 -0.00002
33 Torsion 1 2 3 4 179.92682 -0.00005
34 Torsion 1 2 3 10 -0.05098 -0.00002
35 Torsion 1 2 7 6 -179.95397 0.00003
36 Torsion 1 2 7 13 0.30672 0.00005
37 Torsion 2 3 4 5 0.04018 0.00002
38 Torsion 2 3 4 11 179.92708 0.00001
39 Torsion 2 7 6 5 0.02047 0.00001
40 Torsion 2 7 6 8 -179.97677 -0.00000
41 Torsion 3 2 1 9 0.56074 0.00005
42 Torsion 3 2 7 6 0.09269 0.00002
43 Torsion 3 2 7 13 -179.64662 0.00004
44 Torsion 3 4 5 6 0.07096 0.00002
45 Torsion 3 4 5 12 -179.95641 0.00001
46 Torsion 4 3 2 7 -0.12268 -0.00004
47 Torsion 4 5 6 7 -0.10178 -0.00003
48 Torsion 4 5 6 8 179.89545 -0.00002
49 Torsion 5 4 3 10 -179.98194 -0.00001
50 Torsion 5 6 7 13 179.76247 -0.00000
51 Torsion 6 5 4 11 -179.81592 0.00003
52 Torsion 7 2 1 9 -179.39090 0.00004
53 Torsion 7 2 3 10 179.89953 -0.00001
54 Torsion 7 6 5 12 179.92532 -0.00003
55 Torsion 8 6 5 12 -0.07746 -0.00001
56 Torsion 8 6 7 13 -0.23477 -0.00002
57 Torsion 10 3 4 11 -0.09505 -0.00002
58 Torsion 11 4 5 12 0.15671 0.00002
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:51:02 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:51:40 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256466836E+02 -0.10230E-04 0.18592E-03
20 -0.6256469718E+02 -0.66265E-06 0.13683E-05
30 -0.6256469933E+02 -0.81958E-07 0.55412E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:55:19 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256469933E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929804020E+02 ( -0.91895E+00/electron)
hartree energy : 0.2140005364E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759578432E+02 ( -0.83789E+00/electron)
ion-ion energy : 0.1656754964E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633140263E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656238867E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647536254E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280010728E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265416523E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531166947E+01
orbital energies:
-0.2076901E+00 ( -5.652eV)
-0.2344549E+00 ( -6.380eV)
-0.2767296E+00 ( -7.530eV)
-0.2788842E+00 ( -7.589eV)
-0.3154131E+00 ( -8.583eV)
-0.3182483E+00 ( -8.660eV)
-0.3355003E+00 ( -9.129eV)
-0.3563973E+00 ( -9.698eV)
-0.3734557E+00 ( -10.162eV)
-0.3967382E+00 ( -10.796eV)
-0.4011164E+00 ( -10.915eV)
-0.4262377E+00 ( -11.599eV)
-0.4462150E+00 ( -12.142eV)
-0.4836402E+00 ( -13.161eV)
-0.5493296E+00 ( -14.948eV)
-0.5652432E+00 ( -15.381eV)
-0.6553401E+00 ( -17.833eV)
-0.6831695E+00 ( -18.590eV)
-0.7307643E+00 ( -19.885eV)
-0.7851634E+00 ( -21.366eV)
-0.8292892E+00 ( -22.566eV)
Total PSPW energy : -0.6256469933E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2179, 0.3681, -0.0492 )
spin down ( 0.2179, 0.3681, -0.0492 )
total ( 0.2179, 0.3681, -0.0492 )
ionic ( 0.2156, 0.3872, -0.0489 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0963, 0.8038, 0.0088 ) au
|mu| = 0.8096 au, 2.0576 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.359236E+02
main loop : 0.220901E+03
epilogue : 0.322255E+01
total : 0.260047E+03
cputime/step: 0.339848E+01 ( 65 evalulations, 29 linesearches)
Time spent doing total step percent
total time : 0.260049E+03 0.400075E+01 100.0 %
i/o time : 0.280159E+02 0.431013E+00 10.8 %
FFTs : 0.476794E+02 0.733530E+00 18.3 %
dot products : 0.528220E+01 0.812645E-01 2.0 %
geodesic : 0.250897E+02 0.385995E+00 9.6 %
fmf_dgemm : 0.242985E+02 0.373824E+00 9.3 %
m_diagonalize : 0.602624E-02 0.927115E-04 0.0 %
exchange correlation : 0.326524E+02 0.502345E+00 12.6 %
local pseudopotentials : 0.222224E+01 0.341884E-01 0.9 %
non-local pseudopotentials : 0.321635E+02 0.494823E+00 12.4 %
structure factors : 0.855856E+00 0.131670E-01 0.3 %
phase factors : 0.600805E-04 0.924315E-06 0.0 %
masking and packing : 0.107218E+02 0.164950E+00 4.1 %
queue fft : 0.726915E+02 0.111833E+01 28.0 %
queue fft (serial) : 0.292984E+02 0.450744E+00 11.3 %
queue fft (message passing): 0.410264E+02 0.631176E+00 15.8 %
non-local psp FFM : 0.593606E+01 0.913240E-01 2.3 %
non-local psp FMF : 0.251130E+02 0.386353E+00 9.7 %
non-local psp FFM A : 0.116045E+01 0.178530E-01 0.4 %
non-local psp FFM B : 0.434564E+01 0.668560E-01 1.7 %
>>> JOB COMPLETED AT Thu Jul 27 23:55:22 2017 <<<
Line search:
step= 1.00 grad=-4.6D-06 hess= 4.7D-06 energy= -62.564699 mode=accept
new step= 1.00 predicted energy= -62.564699
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.78087216 0.54401292 0.19008006
2 C 6.0000 -1.02512841 0.60360284 0.05891800
3 C 6.0000 -0.30878753 1.79423083 0.00483832
4 C 6.0000 1.06852960 1.76162299 -0.09709408
5 C 6.0000 1.75571619 0.56214897 -0.14750410
6 C 6.0000 1.02904370 -0.61407448 -0.09415050
7 C 6.0000 -0.34875415 -0.61034718 0.00809066
8 Cl 17.0000 1.86189624 -2.13358486 -0.15697421
9 H 1.0000 -2.97513820 1.87063052 0.21500509
10 H 1.0000 -0.82069153 2.73686269 0.04198817
11 H 1.0000 1.61582058 2.68480204 -0.13858315
12 H 1.0000 2.82396948 0.53546578 -0.22574941
13 H 1.0000 -0.88345721 -1.53962143 0.04556217
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6073125758
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1086570902 -0.5583998651 -2.4386307252
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:55:22 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:56:00 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256469936E+02 -0.36795E-07 0.25054E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:56:16 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256469936E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929804067E+02 ( -0.91895E+00/electron)
hartree energy : 0.2140005360E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759578430E+02 ( -0.83789E+00/electron)
ion-ion energy : 0.1656754964E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633140260E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656238861E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647536125E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280010719E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265416521E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531166960E+01
orbital energies:
-0.2076901E+00 ( -5.652eV)
-0.2344549E+00 ( -6.380eV)
-0.2767296E+00 ( -7.530eV)
-0.2788843E+00 ( -7.589eV)
-0.3154131E+00 ( -8.583eV)
-0.3182483E+00 ( -8.660eV)
-0.3355003E+00 ( -9.129eV)
-0.3563973E+00 ( -9.698eV)
-0.3734557E+00 ( -10.162eV)
-0.3967382E+00 ( -10.796eV)
-0.4011164E+00 ( -10.915eV)
-0.4262377E+00 ( -11.599eV)
-0.4462150E+00 ( -12.142eV)
-0.4836402E+00 ( -13.161eV)
-0.5493296E+00 ( -14.948eV)
-0.5652432E+00 ( -15.381eV)
-0.6553400E+00 ( -17.833eV)
-0.6831695E+00 ( -18.590eV)
-0.7307643E+00 ( -19.885eV)
-0.7851635E+00 ( -21.366eV)
-0.8292892E+00 ( -22.566eV)
Total PSPW energy : -0.6256469936E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2179, 0.3681, -0.0492 )
spin down ( 0.2179, 0.3681, -0.0492 )
total ( 0.2179, 0.3681, -0.0492 )
ionic ( 0.2156, 0.3872, -0.0489 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0963, 0.8038, 0.0088 ) au
|mu| = 0.8096 au, 2.0576 Debye
Translation force removed: ( 0.00003 -0.00004 0.00002)
============= Ion Gradients =================
Ion Forces:
1 S ( 0.000051 -0.000113 0.000002 )
2 C ( -0.000113 0.000376 0.000039 )
3 C ( -0.000053 -0.000175 0.000017 )
4 C ( 0.000277 0.000380 -0.000079 )
5 C ( -0.000246 -0.000010 0.000041 )
6 C ( -0.000061 0.000338 -0.000013 )
7 C ( -0.000008 -0.000138 -0.000125 )
8 Cl ( 0.000035 -0.000160 0.000040 )
9 H ( -0.000007 0.000074 -0.000063 )
10 H ( -0.000079 -0.000023 -0.000013 )
11 H ( -0.000087 -0.000118 0.000020 )
12 H ( -0.000040 0.000023 -0.000049 )
13 H ( 0.000017 0.000017 0.000085 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.851719E-03
|F|/nion = 0.655168E-04
max|Fatom|= 0.476877E-03 ( 0.025eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.354850E+02
main loop : 0.214028E+02
epilogue : 0.352027E+01
total : 0.604081E+02
cputime/step: 0.428056E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.604096E+02 0.120819E+02 100.0 %
i/o time : 0.278615E+02 0.557231E+01 46.1 %
FFTs : 0.404648E+01 0.809297E+00 6.7 %
dot products : 0.724218E+00 0.144844E+00 1.2 %
geodesic : 0.851534E+00 0.170307E+00 1.4 %
fmf_dgemm : 0.892862E+00 0.178572E+00 1.5 %
m_diagonalize : 0.405311E-03 0.810621E-04 0.0 %
exchange correlation : 0.251099E+01 0.502198E+00 4.2 %
local pseudopotentials : 0.485512E+01 0.971024E+00 8.0 %
non-local pseudopotentials : 0.308802E+01 0.617604E+00 5.1 %
structure factors : 0.127822E+00 0.255644E-01 0.2 %
phase factors : 0.600805E-04 0.120161E-04 0.0 %
masking and packing : 0.108219E+01 0.216437E+00 1.8 %
queue fft : 0.558854E+01 0.111771E+01 9.3 %
queue fft (serial) : 0.225108E+01 0.450217E+00 3.7 %
queue fft (message passing): 0.315651E+01 0.631301E+00 5.2 %
non-local psp FFM : 0.457230E+00 0.914460E-01 0.8 %
non-local psp FMF : 0.193117E+01 0.386235E+00 3.2 %
non-local psp FFM A : 0.896995E-01 0.179399E-01 0.1 %
non-local psp FFM B : 0.334402E+00 0.668803E-01 0.6 %
>>> JOB COMPLETED AT Thu Jul 27 23:56:23 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -62.56469936 4.1D-08 0.00020 0.00005 0.00583 0.02911 6198.3
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 1.76164 0.00010
2 Stretch 1 9 1.34100 -0.00004
3 Stretch 2 3 1.39056 0.00011
4 Stretch 2 7 1.39059 -0.00007
5 Stretch 3 4 1.38147 -0.00010
6 Stretch 3 10 1.07330 0.00003
7 Stretch 4 5 1.38329 0.00002
8 Stretch 4 11 1.07402 0.00017
9 Stretch 5 6 1.38362 0.00006
10 Stretch 5 12 1.07145 0.00001
11 Stretch 6 7 1.38159 0.00008
12 Stretch 6 8 1.73393 -0.00020
13 Stretch 7 13 1.07278 0.00000
14 Bend 1 2 3 123.04364 -0.00006
15 Bend 1 2 7 117.25532 0.00006
16 Bend 2 1 9 96.44803 0.00004
17 Bend 2 3 4 119.75261 -0.00002
18 Bend 2 3 10 120.32720 0.00005
19 Bend 2 7 6 119.34836 0.00002
20 Bend 2 7 13 120.82964 -0.00003
21 Bend 3 2 7 119.70103 -0.00000
22 Bend 3 4 5 121.22756 0.00010
23 Bend 3 4 11 119.38035 -0.00007
24 Bend 4 3 10 119.92018 -0.00002
25 Bend 4 5 6 118.34822 -0.00006
26 Bend 4 5 12 121.30208 0.00002
27 Bend 5 4 11 119.39209 -0.00004
28 Bend 5 6 7 121.62215 -0.00004
29 Bend 5 6 8 119.42733 -0.00003
30 Bend 6 5 12 120.34970 0.00004
31 Bend 6 7 13 119.82191 0.00001
32 Bend 7 6 8 118.95052 0.00007
33 Torsion 1 2 3 4 179.95613 -0.00001
34 Torsion 1 2 3 10 -0.03861 -0.00001
35 Torsion 1 2 7 6 -179.96684 0.00001
36 Torsion 1 2 7 13 0.13974 0.00003
37 Torsion 2 3 4 5 0.02879 0.00000
38 Torsion 2 3 4 11 179.99024 -0.00001
39 Torsion 2 7 6 5 -0.00234 0.00000
40 Torsion 2 7 6 8 -179.99154 0.00001
41 Torsion 3 2 1 9 -0.47421 -0.00003
42 Torsion 3 2 7 6 0.07326 0.00000
43 Torsion 3 2 7 13 -179.82016 0.00002
44 Torsion 3 4 5 6 0.04115 0.00001
45 Torsion 3 4 5 12 -179.94923 0.00000
46 Torsion 4 3 2 7 -0.08640 -0.00001
47 Torsion 4 5 6 7 -0.05458 -0.00001
48 Torsion 4 5 6 8 179.93457 -0.00002
49 Torsion 5 4 3 10 -179.97645 0.00000
50 Torsion 5 6 7 13 179.89217 -0.00002
51 Torsion 6 5 4 11 -179.92029 0.00001
52 Torsion 7 2 1 9 179.56735 -0.00003
53 Torsion 7 2 3 10 179.91886 -0.00001
54 Torsion 7 6 5 12 179.93590 -0.00001
55 Torsion 8 6 5 12 -0.07495 -0.00002
56 Torsion 8 6 7 13 -0.09703 -0.00001
57 Torsion 10 3 4 11 -0.01500 -0.00001
58 Torsion 11 4 5 12 0.08932 0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:56:23 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Thu Jul 27 23:57:01 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256469504E+02 -0.19412E-05 0.37505E-04
20 -0.6256470050E+02 -0.10610E-06 0.24194E-06
30 -0.6256470058E+02 -0.80002E-07 0.35066E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Jul 27 23:59:42 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470058E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929814220E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140015307E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759584007E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656765748E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633162671E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656260552E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647462484E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280030615E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265423765E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531166478E+01
orbital energies:
-0.2076897E+00 ( -5.652eV)
-0.2344719E+00 ( -6.380eV)
-0.2767516E+00 ( -7.531eV)
-0.2788768E+00 ( -7.589eV)
-0.3154844E+00 ( -8.585eV)
-0.3182084E+00 ( -8.659eV)
-0.3354751E+00 ( -9.129eV)
-0.3563825E+00 ( -9.698eV)
-0.3734516E+00 ( -10.162eV)
-0.3966913E+00 ( -10.795eV)
-0.4011681E+00 ( -10.916eV)
-0.4262265E+00 ( -11.598eV)
-0.4462317E+00 ( -12.143eV)
-0.4836451E+00 ( -13.161eV)
-0.5493056E+00 ( -14.947eV)
-0.5653127E+00 ( -15.383eV)
-0.6553439E+00 ( -17.833eV)
-0.6831812E+00 ( -18.590eV)
-0.7308032E+00 ( -19.886eV)
-0.7851258E+00 ( -21.365eV)
-0.8292443E+00 ( -22.565eV)
Total PSPW energy : -0.6256470058E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2179, 0.3681, -0.0486 )
spin down ( 0.2179, 0.3681, -0.0486 )
total ( 0.2179, 0.3681, -0.0486 )
ionic ( 0.2156, 0.3872, -0.0484 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0969, 0.8044, 0.0074 ) au
|mu| = 0.8102 au, 2.0592 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.358393E+02
main loop : 0.163228E+03
epilogue : 0.312083E+01
total : 0.202188E+03
cputime/step: 0.340059E+01 ( 48 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.202190E+03 0.421229E+01 100.0 %
i/o time : 0.278298E+02 0.579788E+00 13.8 %
FFTs : 0.352909E+02 0.735227E+00 17.5 %
dot products : 0.389358E+01 0.811162E-01 1.9 %
geodesic : 0.180240E+02 0.375500E+00 8.9 %
fmf_dgemm : 0.174729E+02 0.364019E+00 8.6 %
m_diagonalize : 0.461362E-02 0.961171E-04 0.0 %
exchange correlation : 0.241094E+02 0.502280E+00 11.9 %
local pseudopotentials : 0.222614E+01 0.463780E-01 1.1 %
non-local pseudopotentials : 0.237400E+02 0.494584E+00 11.7 %
structure factors : 0.639340E+00 0.133196E-01 0.3 %
phase factors : 0.579347E-04 0.120697E-05 0.0 %
masking and packing : 0.798434E+01 0.166341E+00 3.9 %
queue fft : 0.536617E+02 0.111795E+01 26.5 %
queue fft (serial) : 0.216253E+02 0.450527E+00 10.7 %
queue fft (message passing): 0.302840E+02 0.630917E+00 15.0 %
non-local psp FFM : 0.438034E+01 0.912572E-01 2.2 %
non-local psp FMF : 0.185392E+02 0.386233E+00 9.2 %
non-local psp FFM A : 0.849305E+00 0.176939E-01 0.4 %
non-local psp FFM B : 0.321255E+01 0.669282E-01 1.6 %
>>> JOB COMPLETED AT Thu Jul 27 23:59:45 2017 <<<
Line search:
step= 1.00 grad=-1.9D-06 hess= 7.0D-07 energy= -62.564701 mode=downhill
new step= 1.37 predicted energy= -62.564701
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.78028321 0.54357337 0.19289866
2 C 6.0000 -1.02487157 0.60395247 0.06132156
3 C 6.0000 -0.30837419 1.79427982 0.00699347
4 C 6.0000 1.06902484 1.76224464 -0.09630491
5 C 6.0000 1.75539650 0.56238760 -0.14834729
6 C 6.0000 1.02872767 -0.61361450 -0.09474349
7 C 6.0000 -0.34872194 -0.61029557 0.00960431
8 Cl 17.0000 1.86123241 -2.13396701 -0.15945339
9 H 1.0000 -2.97579411 1.87028714 0.20575328
10 H 1.0000 -0.82093857 2.73649532 0.04486888
11 H 1.0000 1.61636906 2.68500801 -0.13799410
12 H 1.0000 2.82350897 0.53508666 -0.22806504
13 H 1.0000 -0.88312924 -1.53968632 0.04789508
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6101370036
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1067248637 -0.5656851979 -2.3824321827
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Jul 27 23:59:45 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:00:24 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256469982E+02 -0.27620E-06 0.50399E-05
20 -0.6256470059E+02 -0.95374E-07 0.27072E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:02:18 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470059E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929820646E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140018690E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759586045E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656769711E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633170893E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656268126E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647423419E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280037380E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265426420E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531167045E+01
orbital energies:
-0.2076899E+00 ( -5.652eV)
-0.2344793E+00 ( -6.381eV)
-0.2767590E+00 ( -7.531eV)
-0.2788755E+00 ( -7.589eV)
-0.3155076E+00 ( -8.585eV)
-0.3181962E+00 ( -8.659eV)
-0.3354663E+00 ( -9.129eV)
-0.3563779E+00 ( -9.698eV)
-0.3734518E+00 ( -10.162eV)
-0.3966748E+00 ( -10.794eV)
-0.4011873E+00 ( -10.917eV)
-0.4262227E+00 ( -11.598eV)
-0.4462380E+00 ( -12.143eV)
-0.4836481E+00 ( -13.161eV)
-0.5492979E+00 ( -14.947eV)
-0.5653387E+00 ( -15.384eV)
-0.6553462E+00 ( -17.833eV)
-0.6831867E+00 ( -18.591eV)
-0.7308169E+00 ( -19.887eV)
-0.7851123E+00 ( -21.364eV)
-0.8292301E+00 ( -22.565eV)
Total PSPW energy : -0.6256470059E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2179, 0.3681, -0.0484 )
spin down ( 0.2179, 0.3681, -0.0484 )
total ( 0.2179, 0.3681, -0.0484 )
ionic ( 0.2156, 0.3872, -0.0482 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0970, 0.8046, 0.0070 ) au
|mu| = 0.8105 au, 2.0599 Debye
Translation force removed: ( -0.00002 -0.00001 -0.00007)
============= Ion Gradients =================
Ion Forces:
1 S ( 0.000009 -0.000007 0.000075 )
2 C ( 0.000046 -0.000012 -0.000050 )
3 C ( 0.000020 0.000004 0.000055 )
4 C ( -0.000017 0.000006 -0.000026 )
5 C ( 0.000030 0.000018 0.000140 )
6 C ( 0.000072 -0.000052 0.000130 )
7 C ( -0.000036 0.000007 -0.000080 )
8 Cl ( -0.000056 0.000013 -0.000158 )
9 H ( 0.000034 0.000001 0.000157 )
10 H ( 0.000022 0.000006 0.000097 )
11 H ( 0.000030 0.000020 0.000113 )
12 H ( 0.000030 0.000018 0.000056 )
13 H ( 0.000034 -0.000003 0.000125 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.409796E-03
|F|/nion = 0.315227E-04
max|Fatom|= 0.168444E-03 ( 0.009eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.362858E+02
main loop : 0.119881E+03
epilogue : 0.340884E+01
total : 0.159576E+03
cputime/step: 0.352591E+01 ( 34 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.159577E+03 0.469345E+01 100.0 %
i/o time : 0.285621E+02 0.840061E+00 17.9 %
FFTs : 0.251888E+02 0.740847E+00 15.8 %
dot products : 0.310041E+01 0.911886E-01 1.9 %
geodesic : 0.128134E+02 0.376865E+00 8.0 %
fmf_dgemm : 0.124421E+02 0.365944E+00 7.8 %
m_diagonalize : 0.333260E-02 0.980178E-04 0.0 %
exchange correlation : 0.170800E+02 0.502352E+00 10.7 %
local pseudopotentials : 0.485042E+01 0.142659E+00 3.0 %
non-local pseudopotentials : 0.174482E+02 0.513183E+00 10.9 %
structure factors : 0.500698E+00 0.147264E-01 0.3 %
phase factors : 0.600805E-04 0.176707E-05 0.0 %
masking and packing : 0.582419E+01 0.171300E+00 3.6 %
queue fft : 0.380409E+02 0.111885E+01 23.8 %
queue fft (serial) : 0.153182E+02 0.450537E+00 9.6 %
queue fft (message passing): 0.214850E+02 0.631913E+00 13.5 %
non-local psp FFM : 0.309948E+01 0.911613E-01 1.9 %
non-local psp FMF : 0.131515E+02 0.386810E+00 8.2 %
non-local psp FFM A : 0.597320E+00 0.175682E-01 0.4 %
non-local psp FFM B : 0.227566E+01 0.669311E-01 1.4 %
>>> JOB COMPLETED AT Fri Jul 28 00:02:25 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -62.56470059 -1.2D-06 0.00006 0.00002 0.00355 0.01748 6560.5
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 1.76137 -0.00000
2 Stretch 1 9 1.34110 0.00000
3 Stretch 2 3 1.39040 -0.00001
4 Stretch 2 7 1.39077 0.00002
5 Stretch 3 4 1.38164 0.00001
6 Stretch 3 10 1.07328 -0.00000
7 Stretch 4 5 1.38328 -0.00002
8 Stretch 4 11 1.07369 -0.00002
9 Stretch 5 6 1.38344 -0.00004
10 Stretch 5 12 1.07143 -0.00001
11 Stretch 6 7 1.38140 -0.00000
12 Stretch 6 8 1.73457 0.00004
13 Stretch 7 13 1.07276 0.00000
14 Bend 1 2 3 123.08219 0.00001
15 Bend 1 2 7 117.21768 0.00001
16 Bend 2 1 9 96.43607 0.00001
17 Bend 2 3 4 119.78913 -0.00000
18 Bend 2 3 10 120.27061 0.00000
19 Bend 2 7 6 119.31982 -0.00000
20 Bend 2 7 13 120.85533 -0.00000
21 Bend 3 2 7 119.70009 -0.00002
22 Bend 3 4 5 121.17090 0.00000
23 Bend 3 4 11 119.41877 -0.00000
24 Bend 4 3 10 119.94027 0.00000
25 Bend 4 5 6 118.37564 0.00001
26 Bend 4 5 12 121.30239 0.00000
27 Bend 5 4 11 119.41030 -0.00000
28 Bend 5 6 7 121.64436 0.00001
29 Bend 5 6 8 119.44135 -0.00004
30 Bend 6 5 12 120.32197 -0.00002
31 Bend 6 7 13 119.82476 0.00001
32 Bend 7 6 8 118.91430 0.00003
33 Torsion 1 2 3 4 -179.99534 0.00003
34 Torsion 1 2 3 10 -0.00191 0.00002
35 Torsion 1 2 7 6 179.94979 -0.00003
36 Torsion 1 2 7 13 0.06222 -0.00000
37 Torsion 2 3 4 5 0.05554 -0.00000
38 Torsion 2 3 4 11 179.98898 -0.00001
39 Torsion 2 7 6 5 0.04671 -0.00001
40 Torsion 2 7 6 8 -179.96151 -0.00004
41 Torsion 3 2 1 9 0.04662 0.00002
42 Torsion 3 2 7 6 0.02544 -0.00001
43 Torsion 3 2 7 13 -179.86213 0.00002
44 Torsion 3 4 5 6 0.01506 -0.00002
45 Torsion 3 4 5 12 -179.97586 -0.00000
46 Torsion 4 3 2 7 -0.07564 0.00001
47 Torsion 4 5 6 7 -0.06679 0.00002
48 Torsion 4 5 6 8 179.94146 0.00005
49 Torsion 5 4 3 10 -179.93791 0.00001
50 Torsion 5 6 7 13 179.93546 -0.00004
51 Torsion 6 5 4 11 -179.91838 -0.00000
52 Torsion 7 2 1 9 -179.87495 0.00005
53 Torsion 7 2 3 10 179.91780 0.00000
54 Torsion 7 6 5 12 179.92422 0.00001
55 Torsion 8 6 5 12 -0.06753 0.00004
56 Torsion 8 6 7 13 -0.07276 -0.00006
57 Torsion 10 3 4 11 -0.00448 -0.00000
58 Torsion 11 4 5 12 0.09070 0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:02:25 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:03:03 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256469907E+02 -0.66883E-06 0.12835E-04
20 -0.6256470063E+02 -0.82605E-07 0.53816E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:05:11 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470063E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929821590E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140032365E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759589795E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656783357E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633183301E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656296288E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647420937E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280064729E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265431394E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531165491E+01
orbital energies:
-0.2076840E+00 ( -5.651eV)
-0.2344779E+00 ( -6.381eV)
-0.2767689E+00 ( -7.531eV)
-0.2788705E+00 ( -7.589eV)
-0.3155261E+00 ( -8.586eV)
-0.3181922E+00 ( -8.659eV)
-0.3354570E+00 ( -9.128eV)
-0.3563790E+00 ( -9.698eV)
-0.3734493E+00 ( -10.162eV)
-0.3966609E+00 ( -10.794eV)
-0.4011952E+00 ( -10.917eV)
-0.4262218E+00 ( -11.598eV)
-0.4462467E+00 ( -12.143eV)
-0.4836419E+00 ( -13.161eV)
-0.5492961E+00 ( -14.947eV)
-0.5653453E+00 ( -15.384eV)
-0.6553437E+00 ( -17.833eV)
-0.6831854E+00 ( -18.591eV)
-0.7308381E+00 ( -19.887eV)
-0.7851087E+00 ( -21.364eV)
-0.8292191E+00 ( -22.564eV)
Total PSPW energy : -0.6256470063E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2178, 0.3680, -0.0492 )
spin down ( 0.2178, 0.3680, -0.0492 )
total ( 0.2178, 0.3680, -0.0492 )
ionic ( 0.2155, 0.3872, -0.0490 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0971, 0.8048, 0.0079 ) au
|mu| = 0.8107 au, 2.0604 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.355607E+02
main loop : 0.130037E+03
epilogue : 0.311108E+01
total : 0.168709E+03
cputime/step: 0.342203E+01 ( 38 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.168710E+03 0.443975E+01 100.0 %
i/o time : 0.275458E+02 0.724889E+00 16.3 %
FFTs : 0.279847E+02 0.736439E+00 16.6 %
dot products : 0.309511E+01 0.814504E-01 1.8 %
geodesic : 0.145421E+02 0.382688E+00 8.6 %
fmf_dgemm : 0.141123E+02 0.371376E+00 8.4 %
m_diagonalize : 0.351928E-02 0.926127E-04 0.0 %
exchange correlation : 0.190948E+02 0.502495E+00 11.3 %
local pseudopotentials : 0.222303E+01 0.585008E-01 1.3 %
non-local pseudopotentials : 0.187998E+02 0.494730E+00 11.1 %
structure factors : 0.509226E+00 0.134007E-01 0.3 %
phase factors : 0.569820E-04 0.149953E-05 0.0 %
masking and packing : 0.636541E+01 0.167511E+00 3.8 %
queue fft : 0.424679E+02 0.111758E+01 25.2 %
queue fft (serial) : 0.171189E+02 0.450496E+00 10.1 %
queue fft (message passing): 0.239641E+02 0.630633E+00 14.2 %
non-local psp FFM : 0.346844E+01 0.912747E-01 2.1 %
non-local psp FMF : 0.146812E+02 0.386347E+00 8.7 %
non-local psp FFM A : 0.669482E+00 0.176179E-01 0.4 %
non-local psp FFM B : 0.254793E+01 0.670507E-01 1.5 %
>>> JOB COMPLETED AT Fri Jul 28 00:05:14 2017 <<<
Line search:
step= 1.00 grad=-1.2D-06 hess= 1.2D-06 energy= -62.564701 mode=accept
new step= 1.00 predicted energy= -62.564701
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.78026005 0.54344442 0.19101077
2 C 6.0000 -1.02497948 0.60397110 0.06009020
3 C 6.0000 -0.30843233 1.79426349 0.00589074
4 C 6.0000 1.06904448 1.76236023 -0.09657472
5 C 6.0000 1.75541496 0.56245530 -0.14802265
6 C 6.0000 1.02871055 -0.61355670 -0.09466468
7 C 6.0000 -0.34874707 -0.61028617 0.00904706
8 Cl 17.0000 1.86082688 -2.13421380 -0.15929522
9 H 1.0000 -2.97528931 1.87017082 0.20969722
10 H 1.0000 -0.82106179 2.73645718 0.04336826
11 H 1.0000 1.61635766 2.68512900 -0.13756520
12 H 1.0000 2.82358641 0.53525307 -0.22707181
13 H 1.0000 -0.88302429 -1.53969633 0.04851705
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6160424219
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1199380452 -0.5744134292 -2.4572205036
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:05:14 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:05:53 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470067E+02 -0.35523E-07 0.86241E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:06:09 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470067E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929821736E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140032350E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759589791E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656783357E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633183278E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656296273E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647421034E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280064701E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265431389E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531165534E+01
orbital energies:
-0.2076841E+00 ( -5.651eV)
-0.2344780E+00 ( -6.381eV)
-0.2767689E+00 ( -7.531eV)
-0.2788705E+00 ( -7.589eV)
-0.3155262E+00 ( -8.586eV)
-0.3181922E+00 ( -8.659eV)
-0.3354570E+00 ( -9.128eV)
-0.3563790E+00 ( -9.698eV)
-0.3734494E+00 ( -10.162eV)
-0.3966609E+00 ( -10.794eV)
-0.4011952E+00 ( -10.917eV)
-0.4262219E+00 ( -11.598eV)
-0.4462468E+00 ( -12.143eV)
-0.4836420E+00 ( -13.161eV)
-0.5492962E+00 ( -14.947eV)
-0.5653454E+00 ( -15.384eV)
-0.6553437E+00 ( -17.833eV)
-0.6831855E+00 ( -18.591eV)
-0.7308381E+00 ( -19.887eV)
-0.7851087E+00 ( -21.364eV)
-0.8292192E+00 ( -22.564eV)
Total PSPW energy : -0.6256470067E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2178, 0.3680, -0.0492 )
spin down ( 0.2178, 0.3680, -0.0492 )
total ( 0.2178, 0.3680, -0.0492 )
ionic ( 0.2155, 0.3872, -0.0490 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0971, 0.8048, 0.0079 ) au
|mu| = 0.8107 au, 2.0604 Debye
Translation force removed: ( -0.00001 0.00000 0.00002)
============= Ion Gradients =================
Ion Forces:
1 S ( -0.000062 0.000011 -0.000031 )
2 C ( 0.000128 -0.000055 0.000041 )
3 C ( 0.000009 0.000020 0.000081 )
4 C ( -0.000063 -0.000089 -0.000054 )
5 C ( 0.000043 0.000001 -0.000020 )
6 C ( 0.000071 -0.000093 0.000021 )
7 C ( -0.000048 0.000023 -0.000040 )
8 Cl ( 0.000005 0.000058 0.000031 )
9 H ( -0.000003 -0.000021 -0.000090 )
10 H ( 0.000012 -0.000002 0.000007 )
11 H ( 0.000034 0.000018 -0.000028 )
12 H ( 0.000013 -0.000012 -0.000077 )
13 H ( 0.000016 -0.000020 -0.000036 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.303862E-03
|F|/nion = 0.233740E-04
max|Fatom|= 0.145217E-03 ( 0.007eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.369062E+02
main loop : 0.213991E+02
epilogue : 0.351031E+01
total : 0.618155E+02
cputime/step: 0.427981E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.618171E+02 0.123634E+02 100.0 %
i/o time : 0.292920E+02 0.585840E+01 47.4 %
FFTs : 0.404729E+01 0.809457E+00 6.5 %
dot products : 0.725001E+00 0.145000E+00 1.2 %
geodesic : 0.850592E+00 0.170118E+00 1.4 %
fmf_dgemm : 0.892247E+00 0.178449E+00 1.4 %
m_diagonalize : 0.399112E-03 0.798223E-04 0.0 %
exchange correlation : 0.251260E+01 0.502519E+00 4.1 %
local pseudopotentials : 0.485369E+01 0.970739E+00 7.9 %
non-local pseudopotentials : 0.308656E+01 0.617312E+00 5.0 %
structure factors : 0.127304E+00 0.254609E-01 0.2 %
phase factors : 0.581741E-04 0.116348E-04 0.0 %
masking and packing : 0.108476E+01 0.216952E+00 1.8 %
queue fft : 0.559101E+01 0.111820E+01 9.0 %
queue fft (serial) : 0.225338E+01 0.450677E+00 3.6 %
queue fft (message passing): 0.315678E+01 0.631356E+00 5.1 %
non-local psp FFM : 0.456467E+00 0.912933E-01 0.7 %
non-local psp FMF : 0.192987E+01 0.385975E+00 3.1 %
non-local psp FFM A : 0.883465E-01 0.176693E-01 0.1 %
non-local psp FFM B : 0.334929E+00 0.669858E-01 0.5 %
>>> JOB COMPLETED AT Fri Jul 28 00:06:16 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -62.56470067 -8.0D-08 0.00008 0.00002 0.00157 0.00745 6791.3
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 1.76120 -0.00008
2 Stretch 1 9 1.34111 0.00000
3 Stretch 2 3 1.39039 -0.00000
4 Stretch 2 7 1.39080 0.00001
5 Stretch 3 4 1.38165 0.00001
6 Stretch 3 10 1.07328 -0.00001
7 Stretch 4 5 1.38330 0.00000
8 Stretch 4 11 1.07365 -0.00004
9 Stretch 5 6 1.38346 0.00001
10 Stretch 5 12 1.07144 -0.00001
11 Stretch 6 7 1.38136 -0.00004
12 Stretch 6 8 1.73464 0.00007
13 Stretch 7 13 1.07276 -0.00000
14 Bend 1 2 3 123.08933 0.00002
15 Bend 1 2 7 117.21365 -0.00001
16 Bend 2 1 9 96.42903 -0.00001
17 Bend 2 3 4 119.79675 0.00001
18 Bend 2 3 10 120.26624 -0.00001
19 Bend 2 7 6 119.31878 0.00001
20 Bend 2 7 13 120.85677 -0.00001
21 Bend 3 2 7 119.69699 -0.00001
22 Bend 3 4 5 121.16279 -0.00003
23 Bend 3 4 11 119.42029 0.00001
24 Bend 4 3 10 119.93701 0.00000
25 Bend 4 5 6 118.37786 0.00001
26 Bend 4 5 12 121.29447 -0.00000
27 Bend 5 4 11 119.41691 0.00002
28 Bend 5 6 7 121.64677 0.00001
29 Bend 5 6 8 119.45720 0.00001
30 Bend 6 5 12 120.32767 -0.00000
31 Bend 6 7 13 119.82444 0.00000
32 Bend 7 6 8 118.89603 -0.00003
33 Torsion 1 2 3 4 179.98930 -0.00005
34 Torsion 1 2 3 10 -0.00841 -0.00003
35 Torsion 1 2 7 6 179.95508 0.00003
36 Torsion 1 2 7 13 -0.00407 0.00002
37 Torsion 2 3 4 5 0.06142 0.00002
38 Torsion 2 3 4 11 -179.97444 0.00002
39 Torsion 2 7 6 5 0.05980 0.00002
40 Torsion 2 7 6 8 -179.93160 0.00001
41 Torsion 3 2 1 9 -0.21450 -0.00003
42 Torsion 3 2 7 6 0.01774 0.00001
43 Torsion 3 2 7 13 -179.94140 -0.00000
44 Torsion 3 4 5 6 0.01430 0.00001
45 Torsion 3 4 5 12 -179.97447 0.00001
46 Torsion 4 3 2 7 -0.07722 -0.00003
47 Torsion 4 5 6 7 -0.07564 -0.00003
48 Torsion 4 5 6 8 179.91571 -0.00001
49 Torsion 5 4 3 10 -179.94086 -0.00000
50 Torsion 5 6 7 13 -179.98063 0.00003
51 Torsion 6 5 4 11 -179.94983 0.00000
52 Torsion 7 2 1 9 179.85047 -0.00006
53 Torsion 7 2 3 10 179.92508 -0.00000
54 Torsion 7 6 5 12 179.91325 -0.00003
55 Torsion 8 6 5 12 -0.09540 -0.00002
56 Torsion 8 6 7 13 0.02798 0.00002
57 Torsion 10 3 4 11 0.02327 -0.00000
58 Torsion 11 4 5 12 0.06139 0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:06:16 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:06:54 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470000E+02 -0.35782E-06 0.77527E-05
20 -0.6256470076E+02 -0.78359E-07 0.20120E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:08:48 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470076E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929818183E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140020547E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759583873E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656771385E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633161954E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656271265E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647451795E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280041093E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265423601E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531167674E+01
orbital energies:
-0.2076922E+00 ( -5.652eV)
-0.2344732E+00 ( -6.380eV)
-0.2767578E+00 ( -7.531eV)
-0.2788702E+00 ( -7.589eV)
-0.3155104E+00 ( -8.586eV)
-0.3181984E+00 ( -8.659eV)
-0.3354721E+00 ( -9.129eV)
-0.3563786E+00 ( -9.698eV)
-0.3734515E+00 ( -10.162eV)
-0.3966668E+00 ( -10.794eV)
-0.4011897E+00 ( -10.917eV)
-0.4262249E+00 ( -11.598eV)
-0.4462390E+00 ( -12.143eV)
-0.4836416E+00 ( -13.161eV)
-0.5492987E+00 ( -14.947eV)
-0.5653345E+00 ( -15.384eV)
-0.6553424E+00 ( -17.833eV)
-0.6831838E+00 ( -18.591eV)
-0.7308131E+00 ( -19.887eV)
-0.7851178E+00 ( -21.364eV)
-0.8292342E+00 ( -22.565eV)
Total PSPW energy : -0.6256470076E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2178, 0.3680, -0.0490 )
spin down ( 0.2178, 0.3680, -0.0490 )
total ( 0.2178, 0.3680, -0.0490 )
ionic ( 0.2155, 0.3872, -0.0488 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0972, 0.8046, 0.0076 ) au
|mu| = 0.8105 au, 2.0599 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.354016E+02
main loop : 0.116330E+03
epilogue : 0.306317E+01
total : 0.154794E+03
cputime/step: 0.342146E+01 ( 34 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.154796E+03 0.455283E+01 100.0 %
i/o time : 0.273313E+02 0.803861E+00 17.7 %
FFTs : 0.250701E+02 0.737355E+00 16.2 %
dot products : 0.276371E+01 0.812855E-01 1.8 %
geodesic : 0.128121E+02 0.376826E+00 8.3 %
fmf_dgemm : 0.124388E+02 0.365846E+00 8.0 %
m_diagonalize : 0.334429E-02 0.983614E-04 0.0 %
exchange correlation : 0.170770E+02 0.502264E+00 11.0 %
local pseudopotentials : 0.222197E+01 0.653520E-01 1.4 %
non-local pseudopotentials : 0.167999E+02 0.494114E+00 10.9 %
structure factors : 0.452838E+00 0.133188E-01 0.3 %
phase factors : 0.591278E-04 0.173905E-05 0.0 %
masking and packing : 0.572287E+01 0.168320E+00 3.7 %
queue fft : 0.379955E+02 0.111752E+01 24.5 %
queue fft (serial) : 0.153031E+02 0.450091E+00 9.9 %
queue fft (message passing): 0.214523E+02 0.630950E+00 13.9 %
non-local psp FFM : 0.310443E+01 0.913067E-01 2.0 %
non-local psp FMF : 0.131174E+02 0.385806E+00 8.5 %
non-local psp FFM A : 0.605577E+00 0.178111E-01 0.4 %
non-local psp FFM B : 0.227465E+01 0.669016E-01 1.5 %
>>> JOB COMPLETED AT Fri Jul 28 00:08:51 2017 <<<
Line search:
step= 1.00 grad=-7.3D-07 hess= 6.4D-07 energy= -62.564701 mode=accept
new step= 1.00 predicted energy= -62.564701
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.78034360 0.54351886 0.19180760
2 C 6.0000 -1.02484684 0.60391909 0.06085392
3 C 6.0000 -0.30840576 1.79428561 0.00669778
4 C 6.0000 1.06900131 1.76228962 -0.09633969
5 C 6.0000 1.75542505 0.56243175 -0.14829771
6 C 6.0000 1.02877929 -0.61364274 -0.09472975
7 C 6.0000 -0.34869610 -0.61030418 0.00956858
8 Cl 17.0000 1.86080202 -2.13414004 -0.16018978
9 H 1.0000 -2.97558097 1.87024932 0.20659187
10 H 1.0000 -0.82099394 2.73649675 0.04445267
11 H 1.0000 1.61638306 2.68508795 -0.13740006
12 H 1.0000 2.82356339 0.53528429 -0.22796564
13 H 1.0000 -0.88294027 -1.53972467 0.04937724
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6119331888
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1207353561 -0.5722285422 -2.4429051048
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:08:51 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:09:29 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470079E+02 -0.33573E-07 0.11532E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:09:44 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470079E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929818066E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140020559E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759583881E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656771385E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633161986E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656271278E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647451544E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280041118E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265423610E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531167637E+01
orbital energies:
-0.2076921E+00 ( -5.652eV)
-0.2344731E+00 ( -6.380eV)
-0.2767577E+00 ( -7.531eV)
-0.2788703E+00 ( -7.589eV)
-0.3155104E+00 ( -8.586eV)
-0.3181984E+00 ( -8.659eV)
-0.3354721E+00 ( -9.129eV)
-0.3563786E+00 ( -9.698eV)
-0.3734515E+00 ( -10.162eV)
-0.3966667E+00 ( -10.794eV)
-0.4011897E+00 ( -10.917eV)
-0.4262249E+00 ( -11.598eV)
-0.4462390E+00 ( -12.143eV)
-0.4836416E+00 ( -13.161eV)
-0.5492987E+00 ( -14.947eV)
-0.5653344E+00 ( -15.384eV)
-0.6553424E+00 ( -17.833eV)
-0.6831838E+00 ( -18.591eV)
-0.7308130E+00 ( -19.887eV)
-0.7851177E+00 ( -21.364eV)
-0.8292342E+00 ( -22.565eV)
Total PSPW energy : -0.6256470079E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2178, 0.3680, -0.0490 )
spin down ( 0.2178, 0.3680, -0.0490 )
total ( 0.2178, 0.3680, -0.0490 )
ionic ( 0.2155, 0.3872, -0.0488 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0972, 0.8046, 0.0076 ) au
|mu| = 0.8105 au, 2.0599 Debye
Translation force removed: ( 0.00002 -0.00000 -0.00004)
============= Ion Gradients =================
Ion Forces:
1 S ( -0.000004 0.000002 0.000053 )
2 C ( -0.000036 0.000018 -0.000049 )
3 C ( -0.000025 -0.000011 -0.000022 )
4 C ( -0.000015 -0.000027 -0.000017 )
5 C ( 0.000005 -0.000015 0.000092 )
6 C ( -0.000016 -0.000006 0.000037 )
7 C ( -0.000014 -0.000013 -0.000072 )
8 Cl ( 0.000042 0.000019 -0.000053 )
9 H ( -0.000019 -0.000020 0.000122 )
10 H ( -0.000018 -0.000005 0.000050 )
11 H ( -0.000009 -0.000007 0.000050 )
12 H ( -0.000010 -0.000012 0.000031 )
13 H ( -0.000010 -0.000008 0.000005 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.229134E-03
|F|/nion = 0.176257E-04
max|Fatom|= 0.125420E-03 ( 0.006eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.355812E+02
main loop : 0.213897E+02
epilogue : 0.351386E+01
total : 0.604848E+02
cputime/step: 0.427793E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.604863E+02 0.120973E+02 100.0 %
i/o time : 0.279663E+02 0.559325E+01 46.2 %
FFTs : 0.404944E+01 0.809889E+00 6.7 %
dot products : 0.727111E+00 0.145422E+00 1.2 %
geodesic : 0.850953E+00 0.170191E+00 1.4 %
fmf_dgemm : 0.892373E+00 0.178475E+00 1.5 %
m_diagonalize : 0.398159E-03 0.796318E-04 0.0 %
exchange correlation : 0.251166E+01 0.502332E+00 4.2 %
local pseudopotentials : 0.485014E+01 0.970028E+00 8.0 %
non-local pseudopotentials : 0.308526E+01 0.617051E+00 5.1 %
structure factors : 0.125806E+00 0.251612E-01 0.2 %
phase factors : 0.591278E-04 0.118256E-04 0.0 %
masking and packing : 0.108570E+01 0.217140E+00 1.8 %
queue fft : 0.558707E+01 0.111741E+01 9.2 %
queue fft (serial) : 0.224901E+01 0.449803E+00 3.7 %
queue fft (message passing): 0.315648E+01 0.631295E+00 5.2 %
non-local psp FFM : 0.457166E+00 0.914332E-01 0.8 %
non-local psp FMF : 0.192876E+01 0.385752E+00 3.2 %
non-local psp FFM A : 0.887298E-01 0.177460E-01 0.1 %
non-local psp FFM B : 0.335310E+00 0.670619E-01 0.6 %
>>> JOB COMPLETED AT Fri Jul 28 00:09:51 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -62.56470079 -1.3D-07 0.00006 0.00002 0.00120 0.00587 7007.0
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 1.76141 -0.00001
2 Stretch 1 9 1.34110 0.00000
3 Stretch 2 3 1.39039 0.00001
4 Stretch 2 7 1.39074 -0.00004
5 Stretch 3 4 1.38163 -0.00002
6 Stretch 3 10 1.07328 -0.00001
7 Stretch 4 5 1.38331 0.00000
8 Stretch 4 11 1.07372 0.00000
9 Stretch 5 6 1.38349 0.00003
10 Stretch 5 12 1.07145 0.00000
11 Stretch 6 7 1.38142 -0.00003
12 Stretch 6 8 1.73449 -0.00001
13 Stretch 7 13 1.07276 -0.00000
14 Bend 1 2 3 123.07956 -0.00000
15 Bend 1 2 7 117.21640 -0.00001
16 Bend 2 1 9 96.42989 -0.00002
17 Bend 2 3 4 119.78747 0.00000
18 Bend 2 3 10 120.27307 -0.00000
19 Bend 2 7 6 119.32000 0.00001
20 Bend 2 7 13 120.85900 -0.00000
21 Bend 3 2 7 119.70400 0.00002
22 Bend 3 4 5 121.17091 -0.00002
23 Bend 3 4 11 119.41899 0.00000
24 Bend 4 3 10 119.93946 -0.00000
25 Bend 4 5 6 118.37650 -0.00001
26 Bend 4 5 12 121.29578 -0.00000
27 Bend 5 4 11 119.41009 0.00001
28 Bend 5 6 7 121.64106 -0.00000
29 Bend 5 6 8 119.45842 0.00005
30 Bend 6 5 12 120.32772 0.00001
31 Bend 6 7 13 119.82099 -0.00001
32 Bend 7 6 8 118.90051 -0.00005
33 Torsion 1 2 3 4 -179.98397 0.00005
34 Torsion 1 2 3 10 0.00642 0.00003
35 Torsion 1 2 7 6 179.92842 -0.00005
36 Torsion 1 2 7 13 -0.03596 -0.00002
37 Torsion 2 3 4 5 0.05607 0.00001
38 Torsion 2 3 4 11 -179.98029 -0.00001
39 Torsion 2 7 6 5 0.06620 0.00001
40 Torsion 2 7 6 8 -179.91158 0.00001
41 Torsion 3 2 1 9 -0.04437 0.00003
42 Torsion 3 2 7 6 -0.00014 -0.00003
43 Torsion 3 2 7 13 -179.96451 0.00000
44 Torsion 3 4 5 6 0.00819 -0.00002
45 Torsion 3 4 5 12 -179.98529 -0.00001
46 Torsion 4 3 2 7 -0.05979 0.00002
47 Torsion 4 5 6 7 -0.07006 0.00002
48 Torsion 4 5 6 8 179.90760 0.00001
49 Torsion 5 4 3 10 -179.93435 0.00002
50 Torsion 5 6 7 13 -179.96905 -0.00002
51 Torsion 6 5 4 11 -179.95545 -0.00000
52 Torsion 7 2 1 9 -179.97032 0.00006
53 Torsion 7 2 3 10 179.93060 0.00000
54 Torsion 7 6 5 12 179.92348 0.00001
55 Torsion 8 6 5 12 -0.09885 0.00000
56 Torsion 8 6 7 13 0.05317 -0.00002
57 Torsion 10 3 4 11 0.02929 0.00001
58 Torsion 11 4 5 12 0.05107 0.00000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:09:52 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:10:30 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470032E+02 -0.25189E-06 0.63654E-05
20 -0.6256470073E+02 -0.98888E-07 0.74776E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:12:10 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470073E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929809780E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140011802E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759581516E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656761875E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633153116E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656252589E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647474505E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280023604E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265420496E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531166653E+01
orbital energies:
-0.2076951E+00 ( -5.652eV)
-0.2344686E+00 ( -6.380eV)
-0.2767475E+00 ( -7.531eV)
-0.2788702E+00 ( -7.589eV)
-0.3154938E+00 ( -8.585eV)
-0.3182070E+00 ( -8.659eV)
-0.3354761E+00 ( -9.129eV)
-0.3563771E+00 ( -9.698eV)
-0.3734499E+00 ( -10.162eV)
-0.3966855E+00 ( -10.794eV)
-0.4011723E+00 ( -10.917eV)
-0.4262266E+00 ( -11.598eV)
-0.4462304E+00 ( -12.143eV)
-0.4836414E+00 ( -13.161eV)
-0.5493004E+00 ( -14.947eV)
-0.5653183E+00 ( -15.383eV)
-0.6553429E+00 ( -17.833eV)
-0.6831790E+00 ( -18.590eV)
-0.7307992E+00 ( -19.886eV)
-0.7851250E+00 ( -21.365eV)
-0.8292425E+00 ( -22.565eV)
Total PSPW energy : -0.6256470073E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2179, 0.3681, -0.0489 )
spin down ( 0.2179, 0.3681, -0.0489 )
total ( 0.2179, 0.3681, -0.0489 )
ionic ( 0.2156, 0.3872, -0.0487 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0974, 0.8044, 0.0082 ) au
|mu| = 0.8104 au, 2.0596 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.356914E+02
main loop : 0.102689E+03
epilogue : 0.317134E+01
total : 0.141552E+03
cputime/step: 0.342297E+01 ( 30 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.141553E+03 0.471845E+01 100.0 %
i/o time : 0.277339E+02 0.924464E+00 19.6 %
FFTs : 0.221585E+02 0.738618E+00 15.7 %
dot products : 0.243991E+01 0.813303E-01 1.7 %
geodesic : 0.110753E+02 0.369177E+00 7.8 %
fmf_dgemm : 0.107604E+02 0.358679E+00 7.6 %
m_diagonalize : 0.280713E-02 0.935709E-04 0.0 %
exchange correlation : 0.150663E+02 0.502209E+00 10.6 %
local pseudopotentials : 0.222360E+01 0.741201E-01 1.6 %
non-local pseudopotentials : 0.148262E+02 0.494206E+00 10.5 %
structure factors : 0.404782E+00 0.134927E-01 0.3 %
phase factors : 0.567436E-04 0.189145E-05 0.0 %
masking and packing : 0.508726E+01 0.169575E+00 3.6 %
queue fft : 0.335330E+02 0.111777E+01 23.7 %
queue fft (serial) : 0.135087E+02 0.450291E+00 9.5 %
queue fft (message passing): 0.189320E+02 0.631067E+00 13.4 %
non-local psp FFM : 0.273775E+01 0.912582E-01 1.9 %
non-local psp FMF : 0.115779E+02 0.385931E+00 8.2 %
non-local psp FFM A : 0.530711E+00 0.176904E-01 0.4 %
non-local psp FFM B : 0.200806E+01 0.669352E-01 1.4 %
>>> JOB COMPLETED AT Fri Jul 28 00:12:13 2017 <<<
Line search:
step= 1.00 grad=-5.5D-07 hess= 6.1D-07 energy= -62.564701 mode=accept
new step= 1.00 predicted energy= -62.564701
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.78047443 0.54363667 0.19164787
2 C 6.0000 -1.02492966 0.60391417 0.06030173
3 C 6.0000 -0.30847182 1.79430073 0.00629666
4 C 6.0000 1.06892268 1.76213058 -0.09665478
5 C 6.0000 1.75545571 0.56233512 -0.14810977
6 C 6.0000 1.02882200 -0.61373266 -0.09450356
7 C 6.0000 -0.34876955 -0.61030872 0.00901256
8 Cl 17.0000 1.86131552 -2.13387780 -0.15911895
9 H 1.0000 -2.97566854 1.87033262 0.20850093
10 H 1.0000 -0.82091551 2.73659574 0.04413846
11 H 1.0000 1.61636897 2.68494152 -0.13777765
12 H 1.0000 2.82361122 0.53518866 -0.22750539
13 H 1.0000 -0.88311997 -1.53970503 0.04819892
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6087151011
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1110681159 -0.5641719314 -2.4283809860
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:12:13 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:12:52 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470077E+02 -0.41876E-07 0.30346E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:13:07 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470077E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929809843E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140011796E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759581518E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656761875E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633153120E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656252579E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647474093E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280023592E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265420499E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531166670E+01
orbital energies:
-0.2076950E+00 ( -5.652eV)
-0.2344686E+00 ( -6.380eV)
-0.2767475E+00 ( -7.531eV)
-0.2788704E+00 ( -7.589eV)
-0.3154937E+00 ( -8.585eV)
-0.3182070E+00 ( -8.659eV)
-0.3354762E+00 ( -9.129eV)
-0.3563771E+00 ( -9.698eV)
-0.3734500E+00 ( -10.162eV)
-0.3966855E+00 ( -10.794eV)
-0.4011723E+00 ( -10.917eV)
-0.4262266E+00 ( -11.598eV)
-0.4462305E+00 ( -12.143eV)
-0.4836414E+00 ( -13.161eV)
-0.5493004E+00 ( -14.947eV)
-0.5653184E+00 ( -15.383eV)
-0.6553430E+00 ( -17.833eV)
-0.6831790E+00 ( -18.590eV)
-0.7307992E+00 ( -19.886eV)
-0.7851250E+00 ( -21.365eV)
-0.8292426E+00 ( -22.565eV)
Total PSPW energy : -0.6256470077E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2179, 0.3681, -0.0489 )
spin down ( 0.2179, 0.3681, -0.0489 )
total ( 0.2179, 0.3681, -0.0489 )
ionic ( 0.2156, 0.3872, -0.0487 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0974, 0.8044, 0.0082 ) au
|mu| = 0.8104 au, 2.0596 Debye
Translation force removed: ( 0.00003 -0.00001 0.00003)
============= Ion Gradients =================
Ion Forces:
1 S ( 0.000024 -0.000041 -0.000066 )
2 C ( -0.000032 0.000066 0.000099 )
3 C ( -0.000024 -0.000033 0.000040 )
4 C ( 0.000042 0.000095 0.000043 )
5 C ( -0.000022 0.000006 -0.000055 )
6 C ( -0.000030 0.000092 -0.000061 )
7 C ( 0.000041 -0.000002 0.000137 )
8 Cl ( -0.000005 -0.000039 -0.000001 )
9 H ( -0.000022 -0.000007 -0.000103 )
10 H ( -0.000047 -0.000008 -0.000019 )
11 H ( -0.000037 -0.000001 0.000003 )
12 H ( -0.000025 0.000005 -0.000078 )
13 H ( -0.000008 0.000012 0.000043 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.316665E-03
|F|/nion = 0.243588E-04
max|Fatom|= 0.143329E-03 ( 0.007eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.359588E+02
main loop : 0.215057E+02
epilogue : 0.361451E+01
total : 0.610790E+02
cputime/step: 0.430114E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.610806E+02 0.122161E+02 100.0 %
i/o time : 0.284484E+02 0.568969E+01 46.6 %
FFTs : 0.408626E+01 0.817252E+00 6.7 %
dot products : 0.744092E+00 0.148818E+00 1.2 %
geodesic : 0.852602E+00 0.170520E+00 1.4 %
fmf_dgemm : 0.893662E+00 0.178732E+00 1.5 %
m_diagonalize : 0.399112E-03 0.798223E-04 0.0 %
exchange correlation : 0.253739E+01 0.507479E+00 4.2 %
local pseudopotentials : 0.484907E+01 0.969813E+00 7.9 %
non-local pseudopotentials : 0.311760E+01 0.623521E+00 5.1 %
structure factors : 0.128564E+00 0.257128E-01 0.2 %
phase factors : 0.591268E-04 0.118254E-04 0.0 %
masking and packing : 0.108222E+01 0.216445E+00 1.8 %
queue fft : 0.562210E+01 0.112442E+01 9.2 %
queue fft (serial) : 0.225109E+01 0.450218E+00 3.7 %
queue fft (message passing): 0.318903E+01 0.637806E+00 5.2 %
non-local psp FFM : 0.469453E+00 0.938906E-01 0.8 %
non-local psp FMF : 0.194747E+01 0.389495E+00 3.2 %
non-local psp FFM A : 0.815682E-01 0.163136E-01 0.1 %
non-local psp FFM B : 0.351153E+00 0.702306E-01 0.6 %
>>> JOB COMPLETED AT Fri Jul 28 00:13:14 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -62.56470077 2.0D-08 0.00009 0.00003 0.00086 0.00361 7209.9
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 1.76148 0.00004
2 Stretch 1 9 1.34108 0.00000
3 Stretch 2 3 1.39041 0.00003
4 Stretch 2 7 1.39074 0.00002
5 Stretch 3 4 1.38161 -0.00003
6 Stretch 3 10 1.07329 0.00000
7 Stretch 4 5 1.38329 -0.00003
8 Stretch 4 11 1.07376 0.00003
9 Stretch 5 6 1.38348 0.00000
10 Stretch 5 12 1.07145 0.00001
11 Stretch 6 7 1.38148 0.00004
12 Stretch 6 8 1.73438 -0.00005
13 Stretch 7 13 1.07277 -0.00000
14 Bend 1 2 3 123.07525 -0.00003
15 Bend 1 2 7 117.22084 0.00004
16 Bend 2 1 9 96.43888 0.00000
17 Bend 2 3 4 119.78000 0.00000
18 Bend 2 3 10 120.28189 0.00001
19 Bend 2 7 6 119.32388 -0.00002
20 Bend 2 7 13 120.85525 0.00002
21 Bend 3 2 7 119.70389 -0.00001
22 Bend 3 4 5 121.18200 0.00004
23 Bend 3 4 11 119.41457 -0.00002
24 Bend 4 3 10 119.93811 -0.00002
25 Bend 4 5 6 118.37281 0.00001
26 Bend 4 5 12 121.29959 -0.00002
27 Bend 5 4 11 119.40342 -0.00002
28 Bend 5 6 7 121.63739 -0.00001
29 Bend 5 6 8 119.44124 -0.00003
30 Bend 6 5 12 120.32760 0.00001
31 Bend 6 7 13 119.82085 0.00000
32 Bend 7 6 8 118.92137 0.00004
33 Torsion 1 2 3 4 179.99643 -0.00007
34 Torsion 1 2 3 10 -0.01034 -0.00005
35 Torsion 1 2 7 6 179.98013 0.00009
36 Torsion 1 2 7 13 0.01719 0.00004
37 Torsion 2 3 4 5 0.02832 -0.00002
38 Torsion 2 3 4 11 -179.99099 0.00001
39 Torsion 2 7 6 5 0.02562 -0.00003
40 Torsion 2 7 6 8 -179.94513 -0.00004
41 Torsion 3 2 1 9 -0.11610 -0.00004
42 Torsion 3 2 7 6 0.03032 0.00005
43 Torsion 3 2 7 13 -179.93262 0.00000
44 Torsion 3 4 5 6 0.02642 0.00004
45 Torsion 3 4 5 12 -179.97239 0.00004
46 Torsion 4 3 2 7 -0.05684 -0.00002
47 Torsion 4 5 6 7 -0.05376 -0.00001
48 Torsion 4 5 6 8 179.91685 -0.00000
49 Torsion 5 4 3 10 -179.96493 -0.00004
50 Torsion 5 6 7 13 179.98895 0.00002
51 Torsion 6 5 4 11 -179.95427 0.00001
52 Torsion 7 2 1 9 179.93593 -0.00009
53 Torsion 7 2 3 10 179.93639 -0.00000
54 Torsion 7 6 5 12 179.94506 -0.00001
55 Torsion 8 6 5 12 -0.08433 -0.00000
56 Torsion 8 6 7 13 0.01820 0.00001
57 Torsion 10 3 4 11 0.01576 -0.00001
58 Torsion 11 4 5 12 0.04693 0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:13:15 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:13:53 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470069E+02 -0.12365E-06 0.34234E-05
20 -0.6256470078E+02 -0.87572E-07 0.53149E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:15:20 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470078E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929823991E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140010941E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759581908E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656762423E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633154892E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656252208E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647453790E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280021882E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265420994E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531170305E+01
orbital energies:
-0.2076920E+00 ( -5.652eV)
-0.2344776E+00 ( -6.381eV)
-0.2767566E+00 ( -7.531eV)
-0.2788754E+00 ( -7.589eV)
-0.3155083E+00 ( -8.585eV)
-0.3182009E+00 ( -8.659eV)
-0.3354717E+00 ( -9.129eV)
-0.3563743E+00 ( -9.698eV)
-0.3734537E+00 ( -10.162eV)
-0.3966795E+00 ( -10.794eV)
-0.4011844E+00 ( -10.917eV)
-0.4262251E+00 ( -11.598eV)
-0.4462384E+00 ( -12.143eV)
-0.4836482E+00 ( -13.161eV)
-0.5492967E+00 ( -14.947eV)
-0.5653419E+00 ( -15.384eV)
-0.6553473E+00 ( -17.833eV)
-0.6831835E+00 ( -18.591eV)
-0.7308118E+00 ( -19.887eV)
-0.7851175E+00 ( -21.364eV)
-0.8292354E+00 ( -22.565eV)
Total PSPW energy : -0.6256470078E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2178, 0.3681, -0.0491 )
spin down ( 0.2178, 0.3681, -0.0491 )
total ( 0.2178, 0.3681, -0.0491 )
ionic ( 0.2155, 0.3872, -0.0489 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0970, 0.8046, 0.0070 ) au
|mu| = 0.8104 au, 2.0598 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.364699E+02
main loop : 0.890801E+02
epilogue : 0.312318E+01
total : 0.128673E+03
cputime/step: 0.342616E+01 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.128675E+03 0.494903E+01 100.0 %
i/o time : 0.284605E+02 0.109464E+01 22.1 %
FFTs : 0.192561E+02 0.740621E+00 15.0 %
dot products : 0.210030E+01 0.807808E-01 1.6 %
geodesic : 0.933151E+01 0.358904E+00 7.3 %
fmf_dgemm : 0.907926E+01 0.349202E+00 7.1 %
m_diagonalize : 0.235271E-02 0.904887E-04 0.0 %
exchange correlation : 0.130640E+02 0.502461E+00 10.2 %
local pseudopotentials : 0.222366E+01 0.855254E-01 1.7 %
non-local pseudopotentials : 0.128628E+02 0.494723E+00 10.0 %
structure factors : 0.357081E+00 0.137339E-01 0.3 %
phase factors : 0.569820E-04 0.219162E-05 0.0 %
masking and packing : 0.446146E+01 0.171595E+00 3.5 %
queue fft : 0.290786E+02 0.111841E+01 22.6 %
queue fft (serial) : 0.117078E+02 0.450299E+00 9.1 %
queue fft (message passing): 0.164248E+02 0.631722E+00 12.8 %
non-local psp FFM : 0.237512E+01 0.913507E-01 1.8 %
non-local psp FMF : 0.100429E+02 0.386266E+00 7.8 %
non-local psp FFM A : 0.464328E+00 0.178588E-01 0.4 %
non-local psp FFM B : 0.173865E+01 0.668710E-01 1.4 %
>>> JOB COMPLETED AT Fri Jul 28 00:15:23 2017 <<<
Line search:
step= 1.00 grad=-6.8D-07 hess= 6.7D-07 energy= -62.564701 mode=accept
new step= 1.00 predicted energy= -62.564701
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.78038929 0.54350774 0.19142054
2 C 6.0000 -1.02489589 0.60400468 0.06058504
3 C 6.0000 -0.30840248 1.79432882 0.00647324
4 C 6.0000 1.06903520 1.76224598 -0.09641583
5 C 6.0000 1.75544555 0.56237581 -0.14822349
6 C 6.0000 1.02876274 -0.61363403 -0.09468029
7 C 6.0000 -0.34874338 -0.61025423 0.00942165
8 Cl 17.0000 1.86111543 -2.13399371 -0.16001492
9 H 1.0000 -2.97580957 1.87019130 0.20751526
10 H 1.0000 -0.82100070 2.73654414 0.04418193
11 H 1.0000 1.61648944 2.68500255 -0.13735574
12 H 1.0000 2.82357770 0.53507763 -0.22782688
13 H 1.0000 -0.88303813 -1.53964506 0.04934651
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6090766995
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1130757548 -0.5672889388 -2.4541906863
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:15:24 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:16:02 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470081E+02 -0.37016E-07 0.39592E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:16:17 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470081E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929823750E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140010965E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759581912E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656762423E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633154899E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656252233E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647453730E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280021931E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265420999E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531170237E+01
orbital energies:
-0.2076920E+00 ( -5.652eV)
-0.2344775E+00 ( -6.381eV)
-0.2767566E+00 ( -7.531eV)
-0.2788753E+00 ( -7.589eV)
-0.3155083E+00 ( -8.585eV)
-0.3182008E+00 ( -8.659eV)
-0.3354716E+00 ( -9.129eV)
-0.3563743E+00 ( -9.698eV)
-0.3734535E+00 ( -10.162eV)
-0.3966794E+00 ( -10.794eV)
-0.4011843E+00 ( -10.917eV)
-0.4262251E+00 ( -11.598eV)
-0.4462384E+00 ( -12.143eV)
-0.4836481E+00 ( -13.161eV)
-0.5492967E+00 ( -14.947eV)
-0.5653418E+00 ( -15.384eV)
-0.6553473E+00 ( -17.833eV)
-0.6831834E+00 ( -18.591eV)
-0.7308118E+00 ( -19.887eV)
-0.7851174E+00 ( -21.364eV)
-0.8292352E+00 ( -22.565eV)
Total PSPW energy : -0.6256470081E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2178, 0.3681, -0.0491 )
spin down ( 0.2178, 0.3681, -0.0491 )
total ( 0.2178, 0.3681, -0.0491 )
ionic ( 0.2155, 0.3872, -0.0489 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0970, 0.8046, 0.0070 ) au
|mu| = 0.8104 au, 2.0598 Debye
Translation force removed: ( -0.00000 -0.00001 0.00006)
============= Ion Gradients =================
Ion Forces:
1 S ( -0.000017 0.000046 0.000085 )
2 C ( -0.000005 -0.000054 -0.000091 )
3 C ( -0.000002 -0.000018 -0.000046 )
4 C ( -0.000038 -0.000025 -0.000125 )
5 C ( -0.000003 0.000045 -0.000042 )
6 C ( 0.000016 -0.000044 -0.000066 )
7 C ( -0.000015 -0.000023 -0.000191 )
8 Cl ( 0.000028 -0.000002 0.000134 )
9 H ( 0.000025 0.000011 -0.000014 )
10 H ( 0.000014 -0.000003 -0.000032 )
11 H ( -0.000008 -0.000003 -0.000074 )
12 H ( 0.000015 0.000027 -0.000077 )
13 H ( 0.000009 -0.000010 -0.000139 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.376256E-03
|F|/nion = 0.289427E-04
max|Fatom|= 0.193388E-03 ( 0.010eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.360566E+02
main loop : 0.214015E+02
epilogue : 0.360377E+01
total : 0.610618E+02
cputime/step: 0.428029E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.610634E+02 0.122127E+02 100.0 %
i/o time : 0.285364E+02 0.570728E+01 46.7 %
FFTs : 0.405078E+01 0.810156E+00 6.6 %
dot products : 0.724389E+00 0.144878E+00 1.2 %
geodesic : 0.850874E+00 0.170175E+00 1.4 %
fmf_dgemm : 0.892333E+00 0.178467E+00 1.5 %
m_diagonalize : 0.397681E-03 0.795362E-04 0.0 %
exchange correlation : 0.251032E+01 0.502064E+00 4.1 %
local pseudopotentials : 0.485307E+01 0.970614E+00 7.9 %
non-local pseudopotentials : 0.308826E+01 0.617653E+00 5.1 %
structure factors : 0.131449E+00 0.262897E-01 0.2 %
phase factors : 0.579357E-04 0.115871E-04 0.0 %
masking and packing : 0.108340E+01 0.216680E+00 1.8 %
queue fft : 0.558599E+01 0.111720E+01 9.1 %
queue fft (serial) : 0.224991E+01 0.449982E+00 3.7 %
queue fft (message passing): 0.315440E+01 0.630880E+00 5.2 %
non-local psp FFM : 0.456417E+00 0.912834E-01 0.7 %
non-local psp FMF : 0.193233E+01 0.386465E+00 3.2 %
non-local psp FFM A : 0.882578E-01 0.176516E-01 0.1 %
non-local psp FFM B : 0.335057E+00 0.670114E-01 0.5 %
>>> JOB COMPLETED AT Fri Jul 28 00:16:25 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -62.56470081 -4.2D-08 0.00010 0.00004 0.00061 0.00217 7400.1
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 1.76140 -0.00000
2 Stretch 1 9 1.34110 -0.00002
3 Stretch 2 3 1.39038 0.00002
4 Stretch 2 7 1.39076 -0.00004
5 Stretch 3 4 1.38165 0.00004
6 Stretch 3 10 1.07329 0.00000
7 Stretch 4 5 1.38330 0.00003
8 Stretch 4 11 1.07371 0.00000
9 Stretch 5 6 1.38345 -0.00004
10 Stretch 5 12 1.07144 -0.00001
11 Stretch 6 7 1.38144 -0.00003
12 Stretch 6 8 1.73452 -0.00000
13 Stretch 7 13 1.07277 0.00000
14 Bend 1 2 3 123.08534 0.00008
15 Bend 1 2 7 117.21227 -0.00008
16 Bend 2 1 9 96.43885 0.00003
17 Bend 2 3 4 119.78651 -0.00003
18 Bend 2 3 10 120.27024 0.00001
19 Bend 2 7 6 119.32073 0.00003
20 Bend 2 7 13 120.85645 -0.00002
21 Bend 3 2 7 119.70236 0.00000
22 Bend 3 4 5 121.17335 -0.00003
23 Bend 3 4 11 119.41945 0.00002
24 Bend 4 3 10 119.94324 0.00002
25 Bend 4 5 6 118.37499 -0.00000
26 Bend 4 5 12 121.30272 0.00002
27 Bend 5 4 11 119.40719 0.00001
28 Bend 5 6 7 121.64201 0.00002
29 Bend 5 6 8 119.44434 -0.00001
30 Bend 6 5 12 120.32230 -0.00001
31 Bend 6 7 13 119.82282 -0.00001
32 Bend 7 6 8 118.91365 -0.00002
33 Torsion 1 2 3 4 -179.98674 0.00005
34 Torsion 1 2 3 10 0.00565 0.00003
35 Torsion 1 2 7 6 179.93331 -0.00009
36 Torsion 1 2 7 13 -0.04165 -0.00004
37 Torsion 2 3 4 5 0.05391 0.00003
38 Torsion 2 3 4 11 -179.97483 -0.00000
39 Torsion 2 7 6 5 0.06361 0.00006
40 Torsion 2 7 6 8 -179.91155 0.00010
41 Torsion 3 2 1 9 -0.10054 0.00000
42 Torsion 3 2 7 6 0.00132 -0.00005
43 Torsion 3 2 7 13 -179.97363 -0.00000
44 Torsion 3 4 5 6 0.00927 -0.00003
45 Torsion 3 4 5 12 -179.98859 -0.00004
46 Torsion 4 3 2 7 -0.05893 0.00001
47 Torsion 4 5 6 7 -0.06874 -0.00002
48 Torsion 4 5 6 8 179.90630 -0.00006
49 Torsion 5 4 3 10 -179.93849 0.00005
50 Torsion 5 6 7 13 -179.96116 0.00001
51 Torsion 6 5 4 11 -179.96199 0.00001
52 Torsion 7 2 1 9 179.96998 0.00004
53 Torsion 7 2 3 10 179.93345 -0.00001
54 Torsion 7 6 5 12 179.92914 -0.00000
55 Torsion 8 6 5 12 -0.09582 -0.00005
56 Torsion 8 6 7 13 0.06367 0.00005
57 Torsion 10 3 4 11 0.03277 0.00001
58 Torsion 11 4 5 12 0.04015 -0.00000
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:16:25 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:17:04 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470079E+02 -0.91288E-07 0.20964E-05
20 -0.6256470086E+02 -0.64129E-07 0.39342E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:18:30 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470086E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929816691E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140016697E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759583345E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656767401E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633159723E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656263247E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647450337E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280033393E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265422905E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531167589E+01
orbital energies:
-0.2076884E+00 ( -5.652eV)
-0.2344759E+00 ( -6.380eV)
-0.2767550E+00 ( -7.531eV)
-0.2788776E+00 ( -7.589eV)
-0.3155028E+00 ( -8.585eV)
-0.3182020E+00 ( -8.659eV)
-0.3354666E+00 ( -9.129eV)
-0.3563836E+00 ( -9.698eV)
-0.3734492E+00 ( -10.162eV)
-0.3966747E+00 ( -10.794eV)
-0.4011826E+00 ( -10.917eV)
-0.4262277E+00 ( -11.598eV)
-0.4462366E+00 ( -12.143eV)
-0.4836407E+00 ( -13.161eV)
-0.5492958E+00 ( -14.947eV)
-0.5653342E+00 ( -15.384eV)
-0.6553424E+00 ( -17.833eV)
-0.6831833E+00 ( -18.591eV)
-0.7308144E+00 ( -19.887eV)
-0.7851186E+00 ( -21.364eV)
-0.8292313E+00 ( -22.565eV)
Total PSPW energy : -0.6256470086E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2179, 0.3681, -0.0488 )
spin down ( 0.2179, 0.3681, -0.0488 )
total ( 0.2179, 0.3681, -0.0488 )
ionic ( 0.2155, 0.3872, -0.0486 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0970, 0.8044, 0.0086 ) au
|mu| = 0.8103 au, 2.0594 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.367381E+02
main loop : 0.890597E+02
epilogue : 0.310437E+01
total : 0.128902E+03
cputime/step: 0.342537E+01 ( 26 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.128904E+03 0.495784E+01 100.0 %
i/o time : 0.287044E+02 0.110401E+01 22.3 %
FFTs : 0.192478E+02 0.740298E+00 14.9 %
dot products : 0.210667E+01 0.810258E-01 1.6 %
geodesic : 0.932958E+01 0.358830E+00 7.2 %
fmf_dgemm : 0.907551E+01 0.349058E+00 7.0 %
m_diagonalize : 0.240015E-02 0.923136E-04 0.0 %
exchange correlation : 0.130600E+02 0.502308E+00 10.1 %
local pseudopotentials : 0.223865E+01 0.861020E-01 1.7 %
non-local pseudopotentials : 0.128599E+02 0.494612E+00 10.0 %
structure factors : 0.355214E+00 0.136621E-01 0.3 %
phase factors : 0.591278E-04 0.227415E-05 0.0 %
masking and packing : 0.443631E+01 0.170627E+00 3.4 %
queue fft : 0.290644E+02 0.111786E+01 22.5 %
queue fft (serial) : 0.117117E+02 0.450449E+00 9.1 %
queue fft (message passing): 0.164060E+02 0.631001E+00 12.7 %
non-local psp FFM : 0.237679E+01 0.914151E-01 1.8 %
non-local psp FMF : 0.100399E+02 0.386152E+00 7.8 %
non-local psp FFM A : 0.460068E+00 0.176949E-01 0.4 %
non-local psp FFM B : 0.174406E+01 0.670793E-01 1.4 %
>>> JOB COMPLETED AT Fri Jul 28 00:18:34 2017 <<<
Line search:
step= 1.00 grad=-7.2D-07 hess= 6.7D-07 energy= -62.564701 mode=accept
new step= 1.00 predicted energy= -62.564701
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.78033385 0.54368747 0.19215130
2 C 6.0000 -1.02493614 0.60389057 0.06060811
3 C 6.0000 -0.30846919 1.79421267 0.00658280
4 C 6.0000 1.06894543 1.76223698 -0.09653599
5 C 6.0000 1.75542485 0.56239897 -0.14828276
6 C 6.0000 1.02879532 -0.61366491 -0.09464046
7 C 6.0000 -0.34873265 -0.61034721 0.00919763
8 Cl 17.0000 1.86117701 -2.13403117 -0.15934821
9 H 1.0000 -2.97544389 1.87043470 0.20708939
10 H 1.0000 -0.82106779 2.73641696 0.04458784
11 H 1.0000 1.61628704 2.68504444 -0.13757063
12 H 1.0000 2.82356304 0.53521714 -0.22791809
13 H 1.0000 -0.88306257 -1.53974497 0.04850610
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6100434791
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1112875747 -0.5665395105 -2.4155010778
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:18:34 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:19:12 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470088E+02 -0.27138E-07 0.30435E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:19:28 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470088E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929816813E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140016685E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759583344E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656767401E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633159717E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656263238E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647450615E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280033369E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265422905E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531167623E+01
orbital energies:
-0.2076885E+00 ( -5.652eV)
-0.2344759E+00 ( -6.380eV)
-0.2767550E+00 ( -7.531eV)
-0.2788775E+00 ( -7.589eV)
-0.3155029E+00 ( -8.585eV)
-0.3182020E+00 ( -8.659eV)
-0.3354667E+00 ( -9.129eV)
-0.3563836E+00 ( -9.698eV)
-0.3734493E+00 ( -10.162eV)
-0.3966748E+00 ( -10.794eV)
-0.4011826E+00 ( -10.917eV)
-0.4262278E+00 ( -11.598eV)
-0.4462367E+00 ( -12.143eV)
-0.4836407E+00 ( -13.161eV)
-0.5492958E+00 ( -14.947eV)
-0.5653342E+00 ( -15.384eV)
-0.6553424E+00 ( -17.833eV)
-0.6831834E+00 ( -18.591eV)
-0.7308145E+00 ( -19.887eV)
-0.7851186E+00 ( -21.364eV)
-0.8292313E+00 ( -22.565eV)
Total PSPW energy : -0.6256470088E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2179, 0.3681, -0.0488 )
spin down ( 0.2179, 0.3681, -0.0488 )
total ( 0.2179, 0.3681, -0.0488 )
ionic ( 0.2155, 0.3872, -0.0486 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0970, 0.8044, 0.0086 ) au
|mu| = 0.8103 au, 2.0594 Debye
Translation force removed: ( -0.00000 -0.00001 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 S ( -0.000024 -0.000075 -0.000191 )
2 C ( 0.000045 0.000049 0.000038 )
3 C ( 0.000018 0.000057 0.000011 )
4 C ( 0.000017 -0.000027 0.000057 )
5 C ( 0.000004 -0.000004 0.000108 )
6 C ( -0.000004 -0.000018 0.000092 )
7 C ( -0.000016 0.000041 0.000114 )
8 Cl ( -0.000004 0.000035 0.000015 )
9 H ( -0.000017 -0.000034 0.000086 )
10 H ( 0.000013 0.000013 0.000021 )
11 H ( 0.000030 0.000007 0.000048 )
12 H ( 0.000014 -0.000004 0.000023 )
13 H ( 0.000023 0.000011 0.000082 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.338393E-03
|F|/nion = 0.260302E-04
max|Fatom|= 0.206209E-03 ( 0.011eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.359713E+02
main loop : 0.214177E+02
epilogue : 0.339380E+01
total : 0.607828E+02
cputime/step: 0.428355E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.607844E+02 0.121569E+02 100.0 %
i/o time : 0.282375E+02 0.564749E+01 46.5 %
FFTs : 0.404967E+01 0.809933E+00 6.7 %
dot products : 0.725685E+00 0.145137E+00 1.2 %
geodesic : 0.851640E+00 0.170328E+00 1.4 %
fmf_dgemm : 0.892627E+00 0.178525E+00 1.5 %
m_diagonalize : 0.396012E-03 0.792025E-04 0.0 %
exchange correlation : 0.251064E+01 0.502129E+00 4.1 %
local pseudopotentials : 0.485188E+01 0.970375E+00 8.0 %
non-local pseudopotentials : 0.308506E+01 0.617011E+00 5.1 %
structure factors : 0.126279E+00 0.252558E-01 0.2 %
phase factors : 0.591268E-04 0.118254E-04 0.0 %
masking and packing : 0.108294E+01 0.216588E+00 1.8 %
queue fft : 0.560971E+01 0.112194E+01 9.2 %
queue fft (serial) : 0.224800E+01 0.449600E+00 3.7 %
queue fft (message passing): 0.318083E+01 0.636166E+00 5.2 %
non-local psp FFM : 0.457108E+00 0.914216E-01 0.8 %
non-local psp FMF : 0.192821E+01 0.385643E+00 3.2 %
non-local psp FFM A : 0.891411E-01 0.178282E-01 0.1 %
non-local psp FFM B : 0.334938E+00 0.669875E-01 0.6 %
>>> JOB COMPLETED AT Fri Jul 28 00:19:35 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -62.56470088 -7.0D-08 0.00012 0.00003 0.00048 0.00159 7590.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76135 -0.00004
2 Stretch 1 9 1.34110 0.00003
3 Stretch 2 3 1.39036 -0.00006
4 Stretch 2 7 1.39078 0.00005
5 Stretch 3 4 1.38164 -0.00004
6 Stretch 3 10 1.07329 -0.00000
7 Stretch 4 5 1.38331 0.00000
8 Stretch 4 11 1.07370 -0.00001
9 Stretch 5 6 1.38347 0.00002
10 Stretch 5 12 1.07145 -0.00001
11 Stretch 6 7 1.38144 0.00003
12 Stretch 6 8 1.73452 0.00003
13 Stretch 7 13 1.07277 0.00001
14 Bend 1 2 3 123.07473 -0.00012
15 Bend 1 2 7 117.22470 0.00011
16 Bend 2 1 9 96.43126 -0.00004
17 Bend 2 3 4 119.78984 0.00005
18 Bend 2 3 10 120.27002 -0.00003
19 Bend 2 7 6 119.32107 -0.00004
20 Bend 2 7 13 120.85424 0.00002
21 Bend 3 2 7 119.70055 0.00001
22 Bend 3 4 5 121.17189 0.00001
23 Bend 3 4 11 119.41767 -0.00002
24 Bend 4 3 10 119.94014 -0.00002
25 Bend 4 5 6 118.37480 -0.00000
26 Bend 4 5 12 121.29946 -0.00000
27 Bend 5 4 11 119.41043 0.00001
28 Bend 5 6 7 121.64181 -0.00002
29 Bend 5 6 8 119.44775 0.00001
30 Bend 6 5 12 120.32574 0.00001
31 Bend 6 7 13 119.82468 0.00002
32 Bend 7 6 8 118.91044 0.00001
33 Torsion 1 2 3 4 179.99634 -0.00003
34 Torsion 1 2 3 10 -0.00806 -0.00002
35 Torsion 1 2 7 6 179.97244 0.00004
36 Torsion 1 2 7 13 0.01171 0.00002
37 Torsion 2 3 4 5 0.03546 -0.00000
38 Torsion 2 3 4 11 -179.98521 0.00002
39 Torsion 2 7 6 5 0.03422 -0.00001
40 Torsion 2 7 6 8 -179.94679 -0.00004
41 Torsion 3 2 1 9 -0.03007 0.00007
42 Torsion 3 2 7 6 0.02123 0.00002
43 Torsion 3 2 7 13 -179.93950 0.00001
44 Torsion 3 4 5 6 0.01874 0.00001
45 Torsion 3 4 5 12 -179.97937 0.00003
46 Torsion 4 3 2 7 -0.05544 -0.00002
47 Torsion 4 5 6 7 -0.05402 -0.00000
48 Torsion 4 5 6 8 179.92689 0.00002
49 Torsion 5 4 3 10 -179.96016 -0.00002
50 Torsion 5 6 7 13 179.99536 0.00000
51 Torsion 6 5 4 11 -179.96059 -0.00000
52 Torsion 7 2 1 9 -179.97950 0.00005
53 Torsion 7 2 3 10 179.94017 -0.00000
54 Torsion 7 6 5 12 179.94412 -0.00002
55 Torsion 8 6 5 12 -0.07497 0.00001
56 Torsion 8 6 7 13 0.01435 -0.00002
57 Torsion 10 3 4 11 0.01917 -0.00000
58 Torsion 11 4 5 12 0.04129 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -62.56470088 -7.0D-08 0.00012 0.00003 0.00048 0.00159 7590.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76135 -0.00004
2 Stretch 1 9 1.34110 0.00003
3 Stretch 2 3 1.39036 -0.00006
4 Stretch 2 7 1.39078 0.00005
5 Stretch 3 4 1.38164 -0.00004
6 Stretch 3 10 1.07329 -0.00000
7 Stretch 4 5 1.38331 0.00000
8 Stretch 4 11 1.07370 -0.00001
9 Stretch 5 6 1.38347 0.00002
10 Stretch 5 12 1.07145 -0.00001
11 Stretch 6 7 1.38144 0.00003
12 Stretch 6 8 1.73452 0.00003
13 Stretch 7 13 1.07277 0.00001
14 Bend 1 2 3 123.07473 -0.00012
15 Bend 1 2 7 117.22470 0.00011
16 Bend 2 1 9 96.43126 -0.00004
17 Bend 2 3 4 119.78984 0.00005
18 Bend 2 3 10 120.27002 -0.00003
19 Bend 2 7 6 119.32107 -0.00004
20 Bend 2 7 13 120.85424 0.00002
21 Bend 3 2 7 119.70055 0.00001
22 Bend 3 4 5 121.17189 0.00001
23 Bend 3 4 11 119.41767 -0.00002
24 Bend 4 3 10 119.94014 -0.00002
25 Bend 4 5 6 118.37480 -0.00000
26 Bend 4 5 12 121.29946 -0.00000
27 Bend 5 4 11 119.41043 0.00001
28 Bend 5 6 7 121.64181 -0.00002
29 Bend 5 6 8 119.44775 0.00001
30 Bend 6 5 12 120.32574 0.00001
31 Bend 6 7 13 119.82468 0.00002
32 Bend 7 6 8 118.91044 0.00001
33 Torsion 1 2 3 4 179.99634 -0.00003
34 Torsion 1 2 3 10 -0.00806 -0.00002
35 Torsion 1 2 7 6 179.97244 0.00004
36 Torsion 1 2 7 13 0.01171 0.00002
37 Torsion 2 3 4 5 0.03546 -0.00000
38 Torsion 2 3 4 11 -179.98521 0.00002
39 Torsion 2 7 6 5 0.03422 -0.00001
40 Torsion 2 7 6 8 -179.94679 -0.00004
41 Torsion 3 2 1 9 -0.03007 0.00007
42 Torsion 3 2 7 6 0.02123 0.00002
43 Torsion 3 2 7 13 -179.93950 0.00001
44 Torsion 3 4 5 6 0.01874 0.00001
45 Torsion 3 4 5 12 -179.97937 0.00003
46 Torsion 4 3 2 7 -0.05544 -0.00002
47 Torsion 4 5 6 7 -0.05402 -0.00000
48 Torsion 4 5 6 8 179.92689 0.00002
49 Torsion 5 4 3 10 -179.96016 -0.00002
50 Torsion 5 6 7 13 179.99536 0.00000
51 Torsion 6 5 4 11 -179.96059 -0.00000
52 Torsion 7 2 1 9 -179.97950 0.00005
53 Torsion 7 2 3 10 179.94017 -0.00000
54 Torsion 7 6 5 12 179.94412 -0.00002
55 Torsion 8 6 5 12 -0.07497 0.00001
56 Torsion 8 6 7 13 0.01435 -0.00002
57 Torsion 10 3 4 11 0.01917 -0.00000
58 Torsion 11 4 5 12 0.04129 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 -2.78033385 0.54368747 0.19215130
2 C 6.0000 -1.02493614 0.60389057 0.06060811
3 C 6.0000 -0.30846919 1.79421267 0.00658280
4 C 6.0000 1.06894543 1.76223698 -0.09653599
5 C 6.0000 1.75542485 0.56239897 -0.14828276
6 C 6.0000 1.02879532 -0.61366491 -0.09464046
7 C 6.0000 -0.34873265 -0.61034721 0.00919763
8 Cl 17.0000 1.86117701 -2.13403117 -0.15934821
9 H 1.0000 -2.97544389 1.87043470 0.20708939
10 H 1.0000 -0.82106779 2.73641696 0.04458784
11 H 1.0000 1.61628704 2.68504444 -0.13757063
12 H 1.0000 2.82356304 0.53521714 -0.22791809
13 H 1.0000 -0.88306257 -1.53974497 0.04850610
Atomic Mass
-----------
S 31.972070
C 12.000000
Cl 34.968850
H 1.007825
Effective nuclear repulsion energy (a.u.) 458.6100434791
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1112875747 -0.5665395105 -2.4155010778
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 1.76135 -0.01916
2 Stretch 1 9 1.34110 0.00041
3 Stretch 2 3 1.39036 -0.00866
4 Stretch 2 7 1.39078 -0.00697
5 Stretch 3 4 1.38164 -0.01555
6 Stretch 3 10 1.07329 -0.01417
7 Stretch 4 5 1.38331 -0.01111
8 Stretch 4 11 1.07370 -0.01347
9 Stretch 5 6 1.38347 -0.01005
10 Stretch 5 12 1.07145 -0.01552
11 Stretch 6 7 1.38144 -0.01318
12 Stretch 6 8 1.73452 0.01327
13 Stretch 7 13 1.07277 -0.01412
14 Bend 1 2 3 123.07473 2.09269
15 Bend 1 2 7 117.22470 -2.21832
16 Bend 2 1 9 96.43126 -0.98834
17 Bend 2 3 4 119.78984 -0.54502
18 Bend 2 3 10 120.27002 -0.54432
19 Bend 2 7 6 119.32107 -0.51723
20 Bend 2 7 13 120.85424 0.50985
21 Bend 3 2 7 119.70055 0.12910
22 Bend 3 4 5 121.17189 1.22569
23 Bend 3 4 11 119.41767 -0.62381
24 Bend 4 3 10 119.94014 1.08953
25 Bend 4 5 6 118.37480 -1.31508
26 Bend 4 5 12 121.29946 1.46328
27 Bend 5 4 11 119.41043 -0.60184
28 Bend 5 6 7 121.64181 1.02390
29 Bend 5 6 8 119.44775 -0.19097
30 Bend 6 5 12 120.32574 -0.14813
31 Bend 6 7 13 119.82468 0.00739
32 Bend 7 6 8 118.91044 -0.83292
33 Torsion 1 2 3 4 179.99634 0.31619
34 Torsion 1 2 3 10 -0.00806 0.15110
35 Torsion 1 2 7 6 179.97244 -0.25589
36 Torsion 1 2 7 13 0.01171 -0.26419
37 Torsion 2 3 4 5 0.03546 0.10894
38 Torsion 2 3 4 11 -179.98521 0.00873
39 Torsion 2 7 6 5 0.03422 -0.20479
40 Torsion 2 7 6 8 -179.94679 -0.22171
41 Torsion 3 2 1 9 -0.03007 -15.37391
42 Torsion 3 2 7 6 0.02123 0.46624
43 Torsion 3 2 7 13 -179.93950 0.45795
44 Torsion 3 4 5 6 0.01874 0.15443
45 Torsion 3 4 5 12 -179.97937 0.06419
46 Torsion 4 3 2 7 -0.05544 -0.41955
47 Torsion 4 5 6 7 -0.05402 -0.10703
48 Torsion 4 5 6 8 179.92689 -0.09025
49 Torsion 5 4 3 10 -179.96016 0.27089
50 Torsion 5 6 7 13 179.99536 -0.19634
51 Torsion 6 5 4 11 -179.96059 0.25462
52 Torsion 7 2 1 9 -179.97950 -14.64024
53 Torsion 7 2 3 10 179.94017 -0.58464
54 Torsion 7 6 5 12 179.94412 -0.01618
55 Torsion 8 6 5 12 -0.07497 0.00061
56 Torsion 8 6 7 13 0.01435 -0.21326
57 Torsion 10 3 4 11 0.01917 0.17068
58 Torsion 11 4 5 12 0.04129 0.16438
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 S | 3.32847 | 1.76135
3 C | 2 C | 2.62741 | 1.39036
4 C | 3 C | 2.61092 | 1.38164
5 C | 4 C | 2.61407 | 1.38331
6 C | 5 C | 2.61438 | 1.38347
7 C | 2 C | 2.62819 | 1.39078
7 C | 6 C | 2.61054 | 1.38144
8 Cl | 6 C | 3.27777 | 1.73452
9 H | 1 S | 2.53431 | 1.34110
10 H | 3 C | 2.02822 | 1.07329
11 H | 4 C | 2.02901 | 1.07370
12 H | 5 C | 2.02474 | 1.07145
13 H | 7 C | 2.02724 | 1.07277
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 S | 9 H | 96.43
1 S | 2 C | 3 C | 123.07
1 S | 2 C | 7 C | 117.22
3 C | 2 C | 7 C | 119.70
2 C | 3 C | 4 C | 119.79
2 C | 3 C | 10 H | 120.27
4 C | 3 C | 10 H | 119.94
3 C | 4 C | 5 C | 121.17
3 C | 4 C | 11 H | 119.42
5 C | 4 C | 11 H | 119.41
4 C | 5 C | 6 C | 118.37
4 C | 5 C | 12 H | 121.30
6 C | 5 C | 12 H | 120.33
5 C | 6 C | 7 C | 121.64
5 C | 6 C | 8 Cl | 119.45
7 C | 6 C | 8 Cl | 118.91
2 C | 7 C | 6 C | 119.32
2 C | 7 C | 13 H | 120.85
6 C | 7 C | 13 H | 119.82
------------------------------------------------------------------------------
number of included internuclear angles: 19
==============================================================================
Task times cpu: 6716.0s wall: 7590.0s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 00:19:35 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 00:20:14 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470090E+02 -0.13530E-07 0.20627E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 00:20:29 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470090E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929816926E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140016674E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759583344E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656767401E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633159716E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656263229E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647450780E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280033347E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265422905E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531167655E+01
orbital energies:
-0.2076885E+00 ( -5.652eV)
-0.2344759E+00 ( -6.380eV)
-0.2767550E+00 ( -7.531eV)
-0.2788774E+00 ( -7.589eV)
-0.3155030E+00 ( -8.585eV)
-0.3182020E+00 ( -8.659eV)
-0.3354667E+00 ( -9.129eV)
-0.3563836E+00 ( -9.698eV)
-0.3734493E+00 ( -10.162eV)
-0.3966748E+00 ( -10.794eV)
-0.4011826E+00 ( -10.917eV)
-0.4262278E+00 ( -11.598eV)
-0.4462367E+00 ( -12.143eV)
-0.4836407E+00 ( -13.161eV)
-0.5492959E+00 ( -14.947eV)
-0.5653343E+00 ( -15.384eV)
-0.6553425E+00 ( -17.833eV)
-0.6831834E+00 ( -18.591eV)
-0.7308145E+00 ( -19.887eV)
-0.7851187E+00 ( -21.364eV)
-0.8292312E+00 ( -22.565eV)
Total PSPW energy : -0.6256470090E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2179, 0.3681, -0.0488 )
spin down ( 0.2179, 0.3681, -0.0488 )
total ( 0.2179, 0.3681, -0.0488 )
ionic ( 0.2155, 0.3872, -0.0486 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0970, 0.8044, 0.0086 ) au
|mu| = 0.8103 au, 2.0594 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.364865E+02
main loop : 0.180011E+02
epilogue : 0.324225E+01
total : 0.577298E+02
cputime/step: 0.360022E+01 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.577314E+02 0.115463E+02 100.0 %
i/o time : 0.285988E+02 0.571975E+01 49.5 %
FFTs : 0.393130E+01 0.786260E+00 6.8 %
dot products : 0.385139E+00 0.770279E-01 0.7 %
geodesic : 0.851076E+00 0.170215E+00 1.5 %
fmf_dgemm : 0.892166E+00 0.178433E+00 1.5 %
m_diagonalize : 0.406027E-03 0.812054E-04 0.0 %
exchange correlation : 0.251031E+01 0.502062E+00 4.3 %
local pseudopotentials : 0.221192E+01 0.442384E+00 3.8 %
non-local pseudopotentials : 0.247661E+01 0.495323E+00 4.3 %
structure factors : 0.839312E-01 0.167862E-01 0.1 %
phase factors : 0.600805E-04 0.120161E-04 0.0 %
masking and packing : 0.108647E+01 0.217294E+00 1.9 %
queue fft : 0.563603E+01 0.112721E+01 9.8 %
queue fft (serial) : 0.224849E+01 0.449698E+00 3.9 %
queue fft (message passing): 0.320676E+01 0.641353E+00 5.6 %
non-local psp FFM : 0.455819E+00 0.911638E-01 0.8 %
non-local psp FMF : 0.193648E+01 0.387295E+00 3.4 %
non-local psp FFM A : 0.870039E-01 0.174008E-01 0.2 %
non-local psp FFM B : 0.335509E+00 0.671019E-01 0.6 %
>>> JOB COMPLETED AT Fri Jul 28 00:20:33 2017 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 7655.8 date: Fri Jul 28 00:20:40 2017
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.6256468901E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468901E+02
== Timing ==
cputime in seconds
prologue : 0.352063E+02
main loop : 0.169564E+03
epilogue : 0.320821E+01
total : 0.207979E+03
cputime/step: 0.346049E+01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 00:24:16 2017 <<<
atom: 1 xyz: 1(-) wall time: 7871.5 date: Fri Jul 28 00:24:16 2017
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.6256468953E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468953E+02
== Timing ==
cputime in seconds
prologue : 0.353981E+02
main loop : 0.172604E+03
epilogue : 0.297255E+01
total : 0.210975E+03
cputime/step: 0.345209E+01 ( 50 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 00:27:55 2017 <<<
atom: 1 xyz: 2(+) wall time: 8090.0 date: Fri Jul 28 00:27:55 2017
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.6256468499E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468499E+02
== Timing ==
cputime in seconds
prologue : 0.359478E+02
main loop : 0.169655E+03
epilogue : 0.329423E+01
total : 0.208897E+03
cputime/step: 0.346234E+01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 00:31:31 2017 <<<
atom: 1 xyz: 2(-) wall time: 8306.8 date: Fri Jul 28 00:31:31 2017
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.6256468567E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468567E+02
== Timing ==
cputime in seconds
prologue : 0.360838E+02
main loop : 0.169659E+03
epilogue : 0.333932E+01
total : 0.209082E+03
cputime/step: 0.346242E+01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 00:35:08 2017 <<<
atom: 1 xyz: 3(+) wall time: 8523.1 date: Fri Jul 28 00:35:08 2017
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.6256470020E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256470020E+02
== Timing ==
cputime in seconds
prologue : 0.373114E+02
main loop : 0.176368E+03
epilogue : 0.331937E+01
total : 0.216999E+03
cputime/step: 0.345819E+01 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 00:38:52 2017 <<<
atom: 1 xyz: 3(-) wall time: 8747.6 date: Fri Jul 28 00:38:52 2017
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13
Total PSPW energy : -0.6256470026E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256470026E+02
== Timing ==
cputime in seconds
prologue : 0.355476E+02
main loop : 0.169619E+03
epilogue : 0.341464E+01
total : 0.208581E+03
cputime/step: 0.346161E+01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 00:42:28 2017 <<<
atom: 2 xyz: 1(+) wall time: 8963.6 date: Fri Jul 28 00:42:28 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.6256467632E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256467632E+02
== Timing ==
cputime in seconds
prologue : 0.370146E+02
main loop : 0.166536E+03
epilogue : 0.337301E+01
total : 0.206923E+03
cputime/step: 0.346950E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 00:46:02 2017 <<<
atom: 2 xyz: 1(-) wall time: 9177.9 date: Fri Jul 28 00:46:03 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.6256467543E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256467543E+02
== Timing ==
cputime in seconds
prologue : 0.369340E+02
main loop : 0.166555E+03
epilogue : 0.330768E+01
total : 0.206797E+03
cputime/step: 0.346990E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 00:49:37 2017 <<<
atom: 2 xyz: 2(+) wall time: 9392.1 date: Fri Jul 28 00:49:37 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.6256466968E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466968E+02
== Timing ==
cputime in seconds
prologue : 0.364919E+02
main loop : 0.187007E+03
epilogue : 0.317061E+01
total : 0.226670E+03
cputime/step: 0.346310E+01 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 00:53:31 2017 <<<
atom: 2 xyz: 2(-) wall time: 9626.2 date: Fri Jul 28 00:53:31 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.6256467000E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256467000E+02
== Timing ==
cputime in seconds
prologue : 0.367261E+02
main loop : 0.189992E+03
epilogue : 0.340015E+01
total : 0.230118E+03
cputime/step: 0.345440E+01 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 00:57:28 2017 <<<
atom: 2 xyz: 3(+) wall time: 9863.9 date: Fri Jul 28 00:57:29 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.6256469435E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469435E+02
== Timing ==
cputime in seconds
prologue : 0.373679E+02
main loop : 0.166508E+03
epilogue : 0.319400E+01
total : 0.207070E+03
cputime/step: 0.346892E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:01:03 2017 <<<
atom: 2 xyz: 3(-) wall time: 10078.5 date: Fri Jul 28 01:01:03 2017
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13
Total PSPW energy : -0.6256469445E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469445E+02
== Timing ==
cputime in seconds
prologue : 0.352678E+02
main loop : 0.166523E+03
epilogue : 0.339861E+01
total : 0.205189E+03
cputime/step: 0.346923E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:04:36 2017 <<<
atom: 3 xyz: 1(+) wall time: 10291.2 date: Fri Jul 28 01:04:36 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466781E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466781E+02
== Timing ==
cputime in seconds
prologue : 0.363869E+02
main loop : 0.180152E+03
epilogue : 0.347016E+01
total : 0.220009E+03
cputime/step: 0.346446E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:08:23 2017 <<<
atom: 3 xyz: 1(-) wall time: 10518.9 date: Fri Jul 28 01:08:24 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466790E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466790E+02
== Timing ==
cputime in seconds
prologue : 0.374761E+02
main loop : 0.180154E+03
epilogue : 0.331545E+01
total : 0.220945E+03
cputime/step: 0.346450E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:12:12 2017 <<<
atom: 3 xyz: 2(+) wall time: 10747.5 date: Fri Jul 28 01:12:12 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466708E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466708E+02
== Timing ==
cputime in seconds
prologue : 0.366901E+02
main loop : 0.166662E+03
epilogue : 0.338143E+01
total : 0.206734E+03
cputime/step: 0.347212E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:15:46 2017 <<<
atom: 3 xyz: 2(-) wall time: 10961.9 date: Fri Jul 28 01:15:47 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466687E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466687E+02
== Timing ==
cputime in seconds
prologue : 0.369451E+02
main loop : 0.166578E+03
epilogue : 0.345037E+01
total : 0.206974E+03
cputime/step: 0.347038E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:19:21 2017 <<<
atom: 3 xyz: 3(+) wall time: 11176.6 date: Fri Jul 28 01:19:21 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256469448E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469448E+02
== Timing ==
cputime in seconds
prologue : 0.365416E+02
main loop : 0.166555E+03
epilogue : 0.313412E+01
total : 0.206231E+03
cputime/step: 0.346991E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:22:55 2017 <<<
atom: 3 xyz: 3(-) wall time: 11390.7 date: Fri Jul 28 01:22:55 2017
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256469427E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469427E+02
== Timing ==
cputime in seconds
prologue : 0.378586E+02
main loop : 0.166579E+03
epilogue : 0.309172E+01
total : 0.207529E+03
cputime/step: 0.347040E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:26:31 2017 <<<
atom: 4 xyz: 1(+) wall time: 11606.0 date: Fri Jul 28 01:26:31 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466782E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466782E+02
== Timing ==
cputime in seconds
prologue : 0.374250E+02
main loop : 0.180163E+03
epilogue : 0.343290E+01
total : 0.221021E+03
cputime/step: 0.346467E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:30:19 2017 <<<
atom: 4 xyz: 1(-) wall time: 11834.9 date: Fri Jul 28 01:30:20 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466755E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466755E+02
== Timing ==
cputime in seconds
prologue : 0.386457E+02
main loop : 0.180191E+03
epilogue : 0.351380E+01
total : 0.222351E+03
cputime/step: 0.346521E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:34:10 2017 <<<
atom: 4 xyz: 2(+) wall time: 12065.7 date: Fri Jul 28 01:34:10 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466616E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466616E+02
== Timing ==
cputime in seconds
prologue : 0.382954E+02
main loop : 0.166514E+03
epilogue : 0.351831E+01
total : 0.208327E+03
cputime/step: 0.346904E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:37:47 2017 <<<
atom: 4 xyz: 2(-) wall time: 12282.0 date: Fri Jul 28 01:37:47 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466663E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466663E+02
== Timing ==
cputime in seconds
prologue : 0.387723E+02
main loop : 0.166621E+03
epilogue : 0.326053E+01
total : 0.208654E+03
cputime/step: 0.347128E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:41:23 2017 <<<
atom: 4 xyz: 3(+) wall time: 12498.8 date: Fri Jul 28 01:41:23 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256469384E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469384E+02
== Timing ==
cputime in seconds
prologue : 0.384504E+02
main loop : 0.166565E+03
epilogue : 0.346080E+01
total : 0.208476E+03
cputime/step: 0.347010E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:45:00 2017 <<<
atom: 4 xyz: 3(-) wall time: 12715.3 date: Fri Jul 28 01:45:00 2017
Fixed ion positions: 5 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256469411E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469411E+02
== Timing ==
cputime in seconds
prologue : 0.373160E+02
main loop : 0.166542E+03
epilogue : 0.322160E+01
total : 0.207079E+03
cputime/step: 0.346962E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:48:35 2017 <<<
atom: 5 xyz: 1(+) wall time: 12930.3 date: Fri Jul 28 01:48:35 2017
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466498E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466498E+02
== Timing ==
cputime in seconds
prologue : 0.387964E+02
main loop : 0.166564E+03
epilogue : 0.352259E+01
total : 0.208883E+03
cputime/step: 0.347008E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:52:12 2017 <<<
atom: 5 xyz: 1(-) wall time: 13147.5 date: Fri Jul 28 01:52:12 2017
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466527E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466527E+02
== Timing ==
cputime in seconds
prologue : 0.390900E+02
main loop : 0.166515E+03
epilogue : 0.328454E+01
total : 0.208889E+03
cputime/step: 0.346906E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:55:49 2017 <<<
atom: 5 xyz: 2(+) wall time: 13364.7 date: Fri Jul 28 01:55:49 2017
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466907E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466907E+02
== Timing ==
cputime in seconds
prologue : 0.388491E+02
main loop : 0.196815E+03
epilogue : 0.332236E+01
total : 0.238986E+03
cputime/step: 0.345289E+01 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 01:59:56 2017 <<<
atom: 5 xyz: 2(-) wall time: 13611.6 date: Fri Jul 28 01:59:56 2017
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256466894E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466894E+02
== Timing ==
cputime in seconds
prologue : 0.387869E+02
main loop : 0.196841E+03
epilogue : 0.327075E+01
total : 0.238899E+03
cputime/step: 0.345335E+01 ( 57 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:04:03 2017 <<<
atom: 5 xyz: 3(+) wall time: 13858.5 date: Fri Jul 28 02:04:03 2017
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256469454E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469454E+02
== Timing ==
cputime in seconds
prologue : 0.380414E+02
main loop : 0.166533E+03
epilogue : 0.346857E+01
total : 0.208043E+03
cputime/step: 0.346943E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:07:39 2017 <<<
atom: 5 xyz: 3(-) wall time: 14074.7 date: Fri Jul 28 02:07:39 2017
Fixed ion positions: 6 7 8 9 10 11 12 13
Total PSPW energy : -0.6256469434E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469434E+02
== Timing ==
cputime in seconds
prologue : 0.386718E+02
main loop : 0.166530E+03
epilogue : 0.342389E+01
total : 0.208626E+03
cputime/step: 0.346938E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:11:16 2017 <<<
atom: 6 xyz: 1(+) wall time: 14291.6 date: Fri Jul 28 02:11:16 2017
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.6256467102E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256467102E+02
== Timing ==
cputime in seconds
prologue : 0.399404E+02
main loop : 0.187126E+03
epilogue : 0.364538E+01
total : 0.230712E+03
cputime/step: 0.346529E+01 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:15:15 2017 <<<
atom: 6 xyz: 1(-) wall time: 14530.2 date: Fri Jul 28 02:15:15 2017
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.6256467052E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256467052E+02
== Timing ==
cputime in seconds
prologue : 0.397345E+02
main loop : 0.187016E+03
epilogue : 0.363970E+01
total : 0.230390E+03
cputime/step: 0.346326E+01 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:19:13 2017 <<<
atom: 6 xyz: 2(+) wall time: 14768.7 date: Fri Jul 28 02:19:13 2017
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.6256467441E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256467441E+02
== Timing ==
cputime in seconds
prologue : 0.389223E+02
main loop : 0.169555E+03
epilogue : 0.358176E+01
total : 0.212059E+03
cputime/step: 0.346030E+01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:22:54 2017 <<<
atom: 6 xyz: 2(-) wall time: 14989.0 date: Fri Jul 28 02:22:54 2017
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.6256467496E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256467496E+02
== Timing ==
cputime in seconds
prologue : 0.401106E+02
main loop : 0.166597E+03
epilogue : 0.358019E+01
total : 0.210288E+03
cputime/step: 0.347076E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:26:32 2017 <<<
atom: 6 xyz: 3(+) wall time: 15207.8 date: Fri Jul 28 02:26:32 2017
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.6256469452E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469452E+02
== Timing ==
cputime in seconds
prologue : 0.406278E+02
main loop : 0.166500E+03
epilogue : 0.355463E+01
total : 0.210682E+03
cputime/step: 0.346874E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:30:11 2017 <<<
atom: 6 xyz: 3(-) wall time: 15426.6 date: Fri Jul 28 02:30:11 2017
Fixed ion positions: 7 8 9 10 11 12 13
Total PSPW energy : -0.6256469433E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469433E+02
== Timing ==
cputime in seconds
prologue : 0.394260E+02
main loop : 0.166525E+03
epilogue : 0.326215E+01
total : 0.209213E+03
cputime/step: 0.346927E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:33:49 2017 <<<
atom: 7 xyz: 1(+) wall time: 15644.0 date: Fri Jul 28 02:33:49 2017
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.6256466733E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466733E+02
== Timing ==
cputime in seconds
prologue : 0.384646E+02
main loop : 0.180223E+03
epilogue : 0.351503E+01
total : 0.222202E+03
cputime/step: 0.346582E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:37:39 2017 <<<
atom: 7 xyz: 1(-) wall time: 15874.5 date: Fri Jul 28 02:37:39 2017
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.6256466793E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466793E+02
== Timing ==
cputime in seconds
prologue : 0.405223E+02
main loop : 0.180230E+03
epilogue : 0.365192E+01
total : 0.224404E+03
cputime/step: 0.346597E+01 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:41:32 2017 <<<
atom: 7 xyz: 2(+) wall time: 16107.1 date: Fri Jul 28 02:41:32 2017
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.6256466681E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466681E+02
== Timing ==
cputime in seconds
prologue : 0.406511E+02
main loop : 0.166570E+03
epilogue : 0.336736E+01
total : 0.210588E+03
cputime/step: 0.347021E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:45:10 2017 <<<
atom: 7 xyz: 2(-) wall time: 16326.0 date: Fri Jul 28 02:45:11 2017
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.6256466696E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256466696E+02
== Timing ==
cputime in seconds
prologue : 0.402005E+02
main loop : 0.169521E+03
epilogue : 0.355563E+01
total : 0.213277E+03
cputime/step: 0.345961E+01 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:48:52 2017 <<<
atom: 7 xyz: 3(+) wall time: 16547.6 date: Fri Jul 28 02:48:52 2017
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.6256469444E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469444E+02
== Timing ==
cputime in seconds
prologue : 0.416585E+02
main loop : 0.166535E+03
epilogue : 0.344093E+01
total : 0.211635E+03
cputime/step: 0.346948E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:52:32 2017 <<<
atom: 7 xyz: 3(-) wall time: 16767.4 date: Fri Jul 28 02:52:32 2017
Fixed ion positions: 8 9 10 11 12 13
Total PSPW energy : -0.6256469466E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469466E+02
== Timing ==
cputime in seconds
prologue : 0.405226E+02
main loop : 0.166524E+03
epilogue : 0.354689E+01
total : 0.210593E+03
cputime/step: 0.346925E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:56:11 2017 <<<
atom: 8 xyz: 1(+) wall time: 16986.5 date: Fri Jul 28 02:56:11 2017
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.6256469691E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469691E+02
== Timing ==
cputime in seconds
prologue : 0.406450E+02
main loop : 0.173325E+03
epilogue : 0.362271E+01
total : 0.217593E+03
cputime/step: 0.346651E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 02:59:57 2017 <<<
atom: 8 xyz: 1(-) wall time: 17212.3 date: Fri Jul 28 02:59:57 2017
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.6256469663E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469663E+02
== Timing ==
cputime in seconds
prologue : 0.421160E+02
main loop : 0.173341E+03
epilogue : 0.355625E+01
total : 0.219014E+03
cputime/step: 0.346683E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:03:44 2017 <<<
atom: 8 xyz: 2(+) wall time: 17439.8 date: Fri Jul 28 03:03:44 2017
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.6256469162E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469162E+02
== Timing ==
cputime in seconds
prologue : 0.418506E+02
main loop : 0.166515E+03
epilogue : 0.363597E+01
total : 0.212002E+03
cputime/step: 0.346907E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:07:25 2017 <<<
atom: 8 xyz: 2(-) wall time: 17660.3 date: Fri Jul 28 03:07:25 2017
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.6256469158E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469158E+02
== Timing ==
cputime in seconds
prologue : 0.413904E+02
main loop : 0.166552E+03
epilogue : 0.350225E+01
total : 0.211445E+03
cputime/step: 0.346984E+01 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:11:04 2017 <<<
atom: 8 xyz: 3(+) wall time: 17879.9 date: Fri Jul 28 03:11:05 2017
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.6256470018E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256470018E+02
== Timing ==
cputime in seconds
prologue : 0.407045E+02
main loop : 0.173461E+03
epilogue : 0.350083E+01
total : 0.217667E+03
cputime/step: 0.346923E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:14:50 2017 <<<
atom: 8 xyz: 3(-) wall time: 18105.9 date: Fri Jul 28 03:14:51 2017
Fixed ion positions: 9 10 11 12 13
Total PSPW energy : -0.6256470014E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256470014E+02
== Timing ==
cputime in seconds
prologue : 0.414763E+02
main loop : 0.173374E+03
epilogue : 0.369864E+01
total : 0.218549E+03
cputime/step: 0.346747E+01 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:18:38 2017 <<<
atom: 9 xyz: 1(+) wall time: 18333.0 date: Fri Jul 28 03:18:38 2017
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.6256469905E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469905E+02
== Timing ==
cputime in seconds
prologue : 0.410813E+02
main loop : 0.119782E+03
epilogue : 0.374800E+01
total : 0.164611E+03
cputime/step: 0.352299E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:21:31 2017 <<<
atom: 9 xyz: 1(-) wall time: 18506.0 date: Fri Jul 28 03:21:31 2017
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.6256469907E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469907E+02
== Timing ==
cputime in seconds
prologue : 0.409748E+02
main loop : 0.119722E+03
epilogue : 0.365899E+01
total : 0.164356E+03
cputime/step: 0.352125E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:24:23 2017 <<<
atom: 9 xyz: 2(+) wall time: 18678.6 date: Fri Jul 28 03:24:23 2017
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.6256468820E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468820E+02
== Timing ==
cputime in seconds
prologue : 0.399870E+02
main loop : 0.119747E+03
epilogue : 0.364727E+01
total : 0.163382E+03
cputime/step: 0.352198E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:27:15 2017 <<<
atom: 9 xyz: 2(-) wall time: 18850.4 date: Fri Jul 28 03:27:15 2017
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.6256468835E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468835E+02
== Timing ==
cputime in seconds
prologue : 0.412084E+02
main loop : 0.119760E+03
epilogue : 0.365795E+01
total : 0.164626E+03
cputime/step: 0.352234E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:30:08 2017 <<<
atom: 9 xyz: 3(+) wall time: 19023.4 date: Fri Jul 28 03:30:08 2017
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.6256470069E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256470069E+02
== Timing ==
cputime in seconds
prologue : 0.404158E+02
main loop : 0.112918E+03
epilogue : 0.348331E+01
total : 0.156817E+03
cputime/step: 0.352868E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:32:54 2017 <<<
atom: 9 xyz: 3(-) wall time: 19189.1 date: Fri Jul 28 03:32:54 2017
Fixed ion positions: 10 11 12 13
Total PSPW energy : -0.6256470063E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256470063E+02
== Timing ==
cputime in seconds
prologue : 0.401464E+02
main loop : 0.119724E+03
epilogue : 0.396800E+01
total : 0.163839E+03
cputime/step: 0.352130E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:35:46 2017 <<<
atom: 10 xyz: 1(+) wall time: 19361.5 date: Fri Jul 28 03:35:46 2017
Fixed ion positions: 11 12 13
Total PSPW energy : -0.6256469485E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469485E+02
== Timing ==
cputime in seconds
prologue : 0.419679E+02
main loop : 0.112885E+03
epilogue : 0.355355E+01
total : 0.158406E+03
cputime/step: 0.352765E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:38:33 2017 <<<
atom: 10 xyz: 1(-) wall time: 19528.3 date: Fri Jul 28 03:38:33 2017
Fixed ion positions: 11 12 13
Total PSPW energy : -0.6256469472E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469472E+02
== Timing ==
cputime in seconds
prologue : 0.413656E+02
main loop : 0.112966E+03
epilogue : 0.396227E+01
total : 0.158294E+03
cputime/step: 0.353018E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:41:20 2017 <<<
atom: 10 xyz: 2(+) wall time: 19695.1 date: Fri Jul 28 03:41:20 2017
Fixed ion positions: 11 12 13
Total PSPW energy : -0.6256468732E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468732E+02
== Timing ==
cputime in seconds
prologue : 0.421770E+02
main loop : 0.119731E+03
epilogue : 0.383969E+01
total : 0.165747E+03
cputime/step: 0.352149E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:44:14 2017 <<<
atom: 10 xyz: 2(-) wall time: 19869.4 date: Fri Jul 28 03:44:14 2017
Fixed ion positions: 11 12 13
Total PSPW energy : -0.6256468728E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468728E+02
== Timing ==
cputime in seconds
prologue : 0.422260E+02
main loop : 0.122681E+03
epilogue : 0.375147E+01
total : 0.168658E+03
cputime/step: 0.350517E+01 ( 35 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:47:11 2017 <<<
atom: 10 xyz: 3(+) wall time: 20046.5 date: Fri Jul 28 03:47:11 2017
Fixed ion positions: 11 12 13
Total PSPW energy : -0.6256469974E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469974E+02
== Timing ==
cputime in seconds
prologue : 0.414091E+02
main loop : 0.119789E+03
epilogue : 0.381635E+01
total : 0.165015E+03
cputime/step: 0.352322E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:50:04 2017 <<<
atom: 10 xyz: 3(-) wall time: 20219.9 date: Fri Jul 28 03:50:05 2017
Fixed ion positions: 11 12 13
Total PSPW energy : -0.6256469943E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469943E+02
== Timing ==
cputime in seconds
prologue : 0.425848E+02
main loop : 0.119721E+03
epilogue : 0.394297E+01
total : 0.166249E+03
cputime/step: 0.352120E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:52:59 2017 <<<
atom: 11 xyz: 1(+) wall time: 20394.6 date: Fri Jul 28 03:52:59 2017
Fixed ion positions: 12 13
Total PSPW energy : -0.6256469450E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469450E+02
== Timing ==
cputime in seconds
prologue : 0.406968E+02
main loop : 0.112871E+03
epilogue : 0.385233E+01
total : 0.157420E+03
cputime/step: 0.352721E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:55:45 2017 <<<
atom: 11 xyz: 1(-) wall time: 20560.6 date: Fri Jul 28 03:55:45 2017
Fixed ion positions: 12 13
Total PSPW energy : -0.6256469426E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469426E+02
== Timing ==
cputime in seconds
prologue : 0.416455E+02
main loop : 0.112906E+03
epilogue : 0.369770E+01
total : 0.158249E+03
cputime/step: 0.352831E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 03:58:32 2017 <<<
atom: 11 xyz: 2(+) wall time: 20727.5 date: Fri Jul 28 03:58:32 2017
Fixed ion positions: 12 13
Total PSPW energy : -0.6256468784E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468784E+02
== Timing ==
cputime in seconds
prologue : 0.420540E+02
main loop : 0.119732E+03
epilogue : 0.378033E+01
total : 0.165566E+03
cputime/step: 0.352152E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:01:26 2017 <<<
atom: 11 xyz: 2(-) wall time: 20901.7 date: Fri Jul 28 04:01:26 2017
Fixed ion positions: 12 13
Total PSPW energy : -0.6256468767E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468767E+02
== Timing ==
cputime in seconds
prologue : 0.408152E+02
main loop : 0.119731E+03
epilogue : 0.380831E+01
total : 0.164354E+03
cputime/step: 0.352149E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:04:19 2017 <<<
atom: 11 xyz: 3(+) wall time: 21074.7 date: Fri Jul 28 04:04:19 2017
Fixed ion positions: 12 13
Total PSPW energy : -0.6256469956E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469956E+02
== Timing ==
cputime in seconds
prologue : 0.429561E+02
main loop : 0.119695E+03
epilogue : 0.380354E+01
total : 0.166455E+03
cputime/step: 0.352045E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:07:14 2017 <<<
atom: 11 xyz: 3(-) wall time: 21249.8 date: Fri Jul 28 04:07:14 2017
Fixed ion positions: 12 13
Total PSPW energy : -0.6256469935E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469935E+02
== Timing ==
cputime in seconds
prologue : 0.417316E+02
main loop : 0.119723E+03
epilogue : 0.261304E+01
total : 0.164068E+03
cputime/step: 0.352127E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:10:07 2017 <<<
atom: 12 xyz: 1(+) wall time: 21422.5 date: Fri Jul 28 04:10:07 2017
Fixed ion positions: 13
Total PSPW energy : -0.6256468418E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468418E+02
== Timing ==
cputime in seconds
prologue : 0.407946E+02
main loop : 0.119715E+03
epilogue : 0.226216E+01
total : 0.162772E+03
cputime/step: 0.352104E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:12:58 2017 <<<
atom: 12 xyz: 1(-) wall time: 21593.2 date: Fri Jul 28 04:12:58 2017
Fixed ion positions: 13
Total PSPW energy : -0.6256468376E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468376E+02
== Timing ==
cputime in seconds
prologue : 0.433403E+02
main loop : 0.119773E+03
epilogue : 0.242640E+01
total : 0.165540E+03
cputime/step: 0.352274E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:15:53 2017 <<<
atom: 12 xyz: 2(+) wall time: 21768.1 date: Fri Jul 28 04:15:53 2017
Fixed ion positions: 13
Total PSPW energy : -0.6256469805E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469805E+02
== Timing ==
cputime in seconds
prologue : 0.426172E+02
main loop : 0.112930E+03
epilogue : 0.236223E+01
total : 0.157909E+03
cputime/step: 0.352905E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:18:40 2017 <<<
atom: 12 xyz: 2(-) wall time: 21935.0 date: Fri Jul 28 04:18:40 2017
Fixed ion positions: 13
Total PSPW energy : -0.6256469812E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469812E+02
== Timing ==
cputime in seconds
prologue : 0.428337E+02
main loop : 0.112927E+03
epilogue : 0.215884E+01
total : 0.157919E+03
cputime/step: 0.352896E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:21:27 2017 <<<
atom: 12 xyz: 3(+) wall time: 22102.3 date: Fri Jul 28 04:21:27 2017
Fixed ion positions: 13
Total PSPW energy : -0.6256469924E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469924E+02
== Timing ==
cputime in seconds
prologue : 0.423039E+02
main loop : 0.119708E+03
epilogue : 0.228208E+01
total : 0.164294E+03
cputime/step: 0.352083E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:24:20 2017 <<<
atom: 12 xyz: 3(-) wall time: 22275.2 date: Fri Jul 28 04:24:20 2017
Fixed ion positions: 13
Total PSPW energy : -0.6256469978E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469978E+02
== Timing ==
cputime in seconds
prologue : 0.422796E+02
main loop : 0.119733E+03
epilogue : 0.222736E+01
total : 0.164240E+03
cputime/step: 0.352156E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:27:13 2017 <<<
atom: 13 xyz: 1(+) wall time: 22448.2 date: Fri Jul 28 04:27:13 2017
Total PSPW energy : -0.6256469470E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469470E+02
== Timing ==
cputime in seconds
prologue : 0.421943E+02
main loop : 0.112921E+03
epilogue : 0.221957E+01
total : 0.157335E+03
cputime/step: 0.352878E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:29:59 2017 <<<
atom: 13 xyz: 1(-) wall time: 22614.0 date: Fri Jul 28 04:29:59 2017
Total PSPW energy : -0.6256469433E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469433E+02
== Timing ==
cputime in seconds
prologue : 0.441212E+02
main loop : 0.112924E+03
epilogue : 0.226307E+01
total : 0.159308E+03
cputime/step: 0.352886E+01 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:32:47 2017 <<<
atom: 13 xyz: 2(+) wall time: 22782.0 date: Fri Jul 28 04:32:47 2017
Total PSPW energy : -0.6256468735E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468735E+02
== Timing ==
cputime in seconds
prologue : 0.430584E+02
main loop : 0.119755E+03
epilogue : 0.217780E+01
total : 0.164991E+03
cputime/step: 0.352220E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:35:40 2017 <<<
atom: 13 xyz: 2(-) wall time: 22955.7 date: Fri Jul 28 04:35:40 2017
Total PSPW energy : -0.6256468775E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256468775E+02
== Timing ==
cputime in seconds
prologue : 0.425343E+02
main loop : 0.119719E+03
epilogue : 0.236173E+01
total : 0.164615E+03
cputime/step: 0.352115E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:38:33 2017 <<<
atom: 13 xyz: 3(+) wall time: 23128.6 date: Fri Jul 28 04:38:33 2017
Total PSPW energy : -0.6256469972E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469972E+02
== Timing ==
cputime in seconds
prologue : 0.417766E+02
main loop : 0.119788E+03
epilogue : 0.218040E+01
total : 0.163745E+03
cputime/step: 0.352317E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:41:25 2017 <<<
atom: 13 xyz: 3(-) wall time: 23300.7 date: Fri Jul 28 04:41:25 2017
Total PSPW energy : -0.6256469946E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.6256469946E+02
== Timing ==
cputime in seconds
prologue : 0.427637E+02
main loop : 0.119761E+03
epilogue : 0.222929E+01
total : 0.164754E+03
cputime/step: 0.352239E+01 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Fri Jul 28 04:44:18 2017 <<<
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.2355 -0.0104 -0.0163 -0.1720 -0.0330 0.0110 -0.0439 -0.0062
2 -0.0104 0.3143 0.0008 -0.0037 -0.0477 0.0003 -0.0301 0.0025
3 -0.0163 0.0008 0.0165 0.0112 0.0024 -0.0238 0.0037 0.0005
4 -0.1720 -0.0037 0.0112 0.5033 0.0081 -0.0283 -0.1499 -0.1062
5 -0.0330 -0.0477 0.0024 0.0081 0.6243 -0.0005 -0.0767 -0.2753
6 0.0110 0.0003 -0.0238 -0.0283 -0.0005 0.1328 0.0068 0.0080
7 -0.0439 -0.0301 0.0037 -0.1499 -0.0767 0.0068 0.6639 -0.0257
8 -0.0062 0.0025 0.0005 -0.1062 -0.2753 0.0080 -0.0257 0.6813
9 0.0034 0.0020 0.0019 0.0071 0.0062 -0.0581 -0.0402 0.0017
10 -0.0035 -0.0022 0.0007 -0.0309 -0.0545 0.0028 -0.3431 0.0205
11 -0.0038 -0.0033 0.0003 -0.0308 0.0167 0.0023 -0.0075 -0.1147
12 0.0005 0.0001 0.0049 0.0031 0.0038 0.0059 0.0220 -0.0016
13 -0.0049 0.0003 0.0004 -0.0007 -0.0003 -0.0002 -0.0296 0.0327
14 0.0008 0.0035 -0.0001 -0.0015 -0.0396 0.0001 0.0552 0.0202
15 0.0007 -0.0000 0.0014 -0.0000 0.0000 -0.0025 0.0029 -0.0027
16 -0.0027 0.0017 0.0005 -0.0249 0.0606 0.0023 -0.0262 -0.0163
17 0.0008 -0.0027 -0.0001 0.0321 0.0151 -0.0024 -0.0123 -0.0094
18 0.0004 -0.0001 0.0032 0.0026 -0.0043 0.0051 0.0015 0.0007
19 -0.0368 0.0362 0.0032 -0.1480 0.0734 0.0067 0.0391 0.0065
20 0.0111 0.0045 -0.0008 0.1001 -0.2830 -0.0076 -0.0042 -0.0510
21 0.0030 -0.0025 0.0024 0.0069 -0.0060 -0.0578 -0.0020 -0.0003
22 -0.0008 0.0035 0.0001 -0.0033 -0.0021 0.0005 -0.0013 0.0024
23 -0.0034 -0.0019 0.0003 0.0013 0.0002 -0.0001 0.0012 -0.0051
24 0.0002 -0.0003 0.0010 0.0005 0.0002 0.0027 0.0000 -0.0002
25 -0.0403 0.0105 0.0016 -0.0065 0.0220 0.0001 -0.0005 0.0006
26 0.0271 -0.2501 -0.0021 -0.0034 -0.0056 0.0003 -0.0016 -0.0046
27 0.0018 -0.0006 -0.0172 -0.0001 -0.0017 -0.0055 -0.0001 -0.0002
28 -0.0030 0.0068 -0.0001 0.0042 -0.0130 -0.0008 -0.1166 0.1124
29 0.0079 -0.0045 -0.0006 0.0136 -0.0200 -0.0010 0.1125 -0.2616
30 0.0001 -0.0004 -0.0028 -0.0008 0.0011 -0.0034 0.0064 -0.0083
31 0.0042 0.0011 -0.0003 -0.0005 0.0049 0.0002 -0.0074 -0.0207
32 0.0047 -0.0003 -0.0004 0.0024 0.0006 -0.0002 0.0010 0.0010
33 -0.0002 -0.0000 0.0009 0.0004 -0.0003 0.0032 0.0009 0.0020
34 0.0052 0.0003 -0.0004 0.0008 0.0002 -0.0001 0.0031 0.0010
35 -0.0002 -0.0016 -0.0000 -0.0003 -0.0043 0.0000 -0.0025 -0.0045
36 -0.0003 -0.0000 0.0006 -0.0000 -0.0000 0.0001 0.0000 -0.0001
37 -0.0025 -0.0073 -0.0000 0.0066 0.0119 -0.0009 -0.0041 0.0024
38 -0.0062 -0.0059 0.0005 -0.0136 -0.0185 0.0010 0.0032 0.0000
39 0.0002 0.0005 -0.0012 -0.0010 -0.0010 -0.0030 0.0005 -0.0002
9 10 11 12 13 14 15 16
1 0.0034 -0.0035 -0.0038 0.0005 -0.0049 0.0008 0.0007 -0.0027
2 0.0020 -0.0022 -0.0033 0.0001 0.0003 0.0035 -0.0000 0.0017
3 0.0019 0.0007 0.0003 0.0049 0.0004 -0.0001 0.0014 0.0005
4 0.0071 -0.0309 -0.0308 0.0031 -0.0007 -0.0015 -0.0000 -0.0249
5 0.0062 -0.0545 0.0167 0.0038 -0.0003 -0.0396 0.0000 0.0606
6 -0.0581 0.0028 0.0023 0.0059 -0.0002 0.0001 -0.0025 0.0023
7 -0.0402 -0.3431 -0.0075 0.0220 -0.0296 0.0552 0.0029 -0.0262
8 0.0017 0.0205 -0.1147 -0.0016 0.0327 0.0202 -0.0027 -0.0163
9 0.1333 0.0213 0.0006 -0.0600 0.0025 -0.0042 0.0068 0.0016
10 0.0213 0.6673 0.0118 -0.0397 -0.1749 0.0772 0.0087 0.0466
11 0.0006 0.0118 0.6928 -0.0006 0.1170 -0.2803 -0.0087 -0.0149
12 -0.0600 -0.0397 -0.0006 0.1413 0.0087 -0.0058 -0.0592 -0.0030
13 0.0025 -0.1749 0.1170 0.0087 0.7182 -0.0074 -0.0431 -0.1755
14 -0.0042 0.0772 -0.2803 -0.0058 -0.0074 0.6410 0.0009 -0.0904
15 0.0068 0.0087 -0.0087 -0.0592 -0.0431 0.0009 0.1320 0.0085
16 0.0016 0.0466 -0.0149 -0.0030 -0.1755 -0.0904 0.0085 0.6056
17 0.0009 0.0117 -0.0570 -0.0009 -0.1293 -0.2580 0.0096 0.0799
18 -0.0030 -0.0027 0.0008 0.0063 0.0091 0.0073 -0.0591 -0.0364
19 -0.0023 -0.0214 0.0132 0.0013 -0.0258 -0.0424 0.0026 -0.3349
20 0.0003 0.0085 -0.0103 -0.0006 -0.0297 0.0140 0.0022 -0.0293
21 0.0073 0.0014 -0.0007 -0.0022 0.0029 0.0031 0.0067 0.0216
22 0.0001 -0.0003 0.0003 0.0002 0.0043 -0.0013 -0.0004 -0.0719
23 -0.0001 -0.0052 -0.0041 0.0004 0.0240 -0.0404 -0.0019 0.0455
24 -0.0006 0.0002 -0.0000 0.0029 -0.0004 0.0001 -0.0014 0.0029
25 0.0000 -0.0001 -0.0006 0.0000 0.0004 -0.0003 0.0000 0.0011
26 0.0001 -0.0007 -0.0028 0.0001 -0.0017 -0.0010 0.0001 -0.0021
27 0.0002 -0.0001 0.0001 -0.0001 -0.0000 0.0001 0.0003 0.0000
28 0.0063 -0.0068 0.0208 0.0001 -0.0014 -0.0058 0.0002 -0.0027
29 -0.0083 0.0010 0.0001 -0.0001 -0.0019 0.0013 0.0001 -0.0019
30 -0.0310 0.0008 -0.0020 -0.0034 0.0005 0.0003 0.0032 0.0002
31 0.0001 -0.1258 -0.1167 0.0068 0.0044 0.0127 -0.0008 -0.0029
32 -0.0001 -0.1166 -0.2533 0.0087 -0.0133 -0.0203 0.0010 0.0033
33 -0.0032 0.0069 0.0088 -0.0343 -0.0009 -0.0009 -0.0030 0.0004
34 -0.0000 -0.0120 0.0005 0.0006 -0.3273 0.0058 0.0220 -0.0144
35 0.0002 0.0180 0.0020 -0.0013 0.0066 -0.0544 -0.0005 -0.0205
36 0.0032 0.0007 -0.0002 -0.0035 0.0222 -0.0004 -0.0319 0.0010
37 0.0005 -0.0025 0.0027 0.0002 -0.0018 0.0047 0.0003 -0.0073
38 -0.0002 0.0018 -0.0006 -0.0001 0.0022 -0.0006 -0.0002 0.0008
39 0.0031 0.0002 -0.0001 0.0001 0.0005 -0.0002 0.0028 0.0009
17 18 19 20 21 22 23 24
1 0.0008 0.0004 -0.0368 0.0111 0.0030 -0.0008 -0.0034 0.0002
2 -0.0027 -0.0001 0.0362 0.0045 -0.0025 0.0035 -0.0019 -0.0003
3 -0.0001 0.0032 0.0032 -0.0008 0.0024 0.0001 0.0003 0.0010
4 0.0321 0.0026 -0.1480 0.1001 0.0069 -0.0033 0.0013 0.0005
5 0.0151 -0.0043 0.0734 -0.2830 -0.0060 -0.0021 0.0002 0.0002
6 -0.0024 0.0051 0.0067 -0.0076 -0.0578 0.0005 -0.0001 0.0027
7 -0.0123 0.0015 0.0391 -0.0042 -0.0020 -0.0013 0.0012 0.0000
8 -0.0094 0.0007 0.0065 -0.0510 -0.0003 0.0024 -0.0051 -0.0002
9 0.0009 -0.0030 -0.0023 0.0003 0.0073 0.0001 -0.0001 -0.0006
10 0.0117 -0.0027 -0.0214 0.0085 0.0014 -0.0003 -0.0052 0.0002
11 -0.0570 0.0008 0.0132 -0.0103 -0.0007 0.0003 -0.0041 -0.0000
12 -0.0009 0.0063 0.0013 -0.0006 -0.0022 0.0002 0.0004 0.0029
13 -0.1293 0.0091 -0.0258 -0.0297 0.0029 0.0043 0.0240 -0.0004
14 -0.2580 0.0073 -0.0424 0.0140 0.0031 -0.0013 -0.0404 0.0001
15 0.0096 -0.0591 0.0026 0.0022 0.0067 -0.0004 -0.0019 -0.0014
16 0.0799 -0.0364 -0.3349 -0.0293 0.0216 -0.0719 0.0455 0.0029
17 0.5271 -0.0059 0.0005 -0.0984 0.0001 0.0437 -0.1316 -0.0033
18 -0.0059 0.1324 0.0209 0.0022 -0.0576 0.0029 -0.0036 -0.0347
19 0.0005 0.0209 0.6684 0.0257 -0.0399 -0.0167 0.0127 0.0012
20 -0.0984 0.0022 0.0257 0.6831 -0.0015 0.0368 -0.0185 -0.0028
21 0.0001 -0.0576 -0.0399 -0.0015 0.1300 0.0012 -0.0010 -0.0014
22 0.0437 0.0029 -0.0167 0.0368 0.0012 0.0853 -0.0725 -0.0057
23 -0.1316 -0.0036 0.0127 -0.0185 -0.0010 -0.0725 0.1887 0.0053
24 -0.0033 -0.0347 0.0012 -0.0028 -0.0014 -0.0057 0.0053 0.0176
25 0.0003 0.0000 -0.0038 -0.0023 0.0003 0.0009 -0.0023 -0.0001
26 0.0001 0.0002 -0.0049 0.0016 0.0004 -0.0022 0.0018 0.0001
27 -0.0000 0.0011 0.0002 0.0001 -0.0007 0.0000 0.0001 0.0010
28 -0.0032 0.0002 -0.0041 -0.0026 0.0004 0.0002 -0.0036 0.0000
29 -0.0001 0.0001 -0.0031 -0.0001 0.0002 -0.0026 0.0040 0.0002
30 0.0002 0.0003 0.0005 0.0002 0.0029 0.0000 0.0002 0.0005
31 0.0020 0.0004 -0.0025 0.0031 0.0002 -0.0024 0.0025 0.0002
32 0.0016 -0.0002 0.0021 -0.0003 -0.0001 -0.0026 0.0047 0.0002
33 -0.0001 0.0032 0.0002 -0.0001 0.0002 0.0002 -0.0002 0.0011
34 0.0023 0.0008 0.0015 -0.0005 0.0001 -0.0107 0.0032 0.0006
35 0.0025 0.0015 0.0016 -0.0049 -0.0001 0.0040 0.0036 -0.0003
36 -0.0001 -0.0032 0.0001 0.0001 0.0026 0.0007 -0.0002 -0.0018
37 -0.0227 0.0001 -0.1223 -0.1163 0.0067 0.0034 -0.0055 -0.0005
38 0.0008 -0.0001 -0.1175 -0.2566 0.0086 -0.0037 -0.0106 0.0003
39 0.0021 -0.0026 0.0067 0.0085 -0.0314 -0.0000 0.0002 -0.0017
25 26 27 28 29 30 31 32
1 -0.0403 0.0271 0.0018 -0.0030 0.0079 0.0001 0.0042 0.0047
2 0.0105 -0.2501 -0.0006 0.0068 -0.0045 -0.0004 0.0011 -0.0003
3 0.0016 -0.0021 -0.0172 -0.0001 -0.0006 -0.0028 -0.0003 -0.0004
4 -0.0065 -0.0034 -0.0001 0.0042 0.0136 -0.0008 -0.0005 0.0024
5 0.0220 -0.0056 -0.0017 -0.0130 -0.0200 0.0011 0.0049 0.0006
6 0.0001 0.0003 -0.0055 -0.0008 -0.0010 -0.0034 0.0002 -0.0002
7 -0.0005 -0.0016 -0.0001 -0.1166 0.1125 0.0064 -0.0074 0.0010
8 0.0006 -0.0046 -0.0002 0.1124 -0.2616 -0.0083 -0.0207 0.0010
9 0.0000 0.0001 0.0002 0.0063 -0.0083 -0.0310 0.0001 -0.0001
10 -0.0001 -0.0007 -0.0001 -0.0068 0.0010 0.0008 -0.1258 -0.1166
11 -0.0006 -0.0028 0.0001 0.0208 0.0001 -0.0020 -0.1167 -0.2533
12 0.0000 0.0001 -0.0001 0.0001 -0.0001 -0.0034 0.0068 0.0087
13 0.0004 -0.0017 -0.0000 -0.0014 -0.0019 0.0005 0.0044 -0.0133
14 -0.0003 -0.0010 0.0001 -0.0058 0.0013 0.0003 0.0127 -0.0203
15 0.0000 0.0001 0.0003 0.0002 0.0001 0.0032 -0.0008 0.0010
16 0.0011 -0.0021 0.0000 -0.0027 -0.0019 0.0002 -0.0029 0.0033
17 0.0003 0.0001 -0.0000 -0.0032 -0.0001 0.0002 0.0020 0.0016
18 0.0000 0.0002 0.0011 0.0002 0.0001 0.0003 0.0004 -0.0002
19 -0.0038 -0.0049 0.0002 -0.0041 -0.0031 0.0005 -0.0025 0.0021
20 -0.0023 0.0016 0.0001 -0.0026 -0.0001 0.0002 0.0031 -0.0003
21 0.0003 0.0004 -0.0007 0.0004 0.0002 0.0029 0.0002 -0.0001
22 0.0009 -0.0022 0.0000 0.0002 -0.0026 0.0000 -0.0024 -0.0026
23 -0.0023 0.0018 0.0001 -0.0036 0.0040 0.0002 0.0025 0.0047
24 -0.0001 0.0001 0.0010 0.0000 0.0002 0.0005 0.0002 0.0002
25 0.0394 -0.0335 -0.0025 0.0002 -0.0012 0.0000 0.0006 0.0005
26 -0.0335 0.2550 0.0026 0.0018 -0.0025 -0.0002 -0.0003 -0.0007
27 -0.0025 0.0026 0.0075 -0.0000 0.0001 0.0004 -0.0001 -0.0000
28 0.0002 0.0018 -0.0000 0.1247 -0.1204 -0.0068 0.0023 0.0003
29 -0.0012 -0.0025 0.0001 -0.1204 0.2746 0.0088 -0.0009 -0.0033
30 0.0000 -0.0002 0.0004 -0.0068 0.0088 0.0289 -0.0004 -0.0000
31 0.0006 -0.0003 -0.0001 0.0023 -0.0009 -0.0004 0.1328 0.1262
32 0.0005 -0.0007 -0.0000 0.0003 -0.0033 -0.0000 0.1262 0.2654
33 -0.0000 0.0000 0.0001 -0.0003 0.0000 -0.0027 -0.0072 -0.0094
34 0.0006 -0.0005 -0.0000 0.0009 -0.0015 -0.0000 -0.0022 -0.0024
35 -0.0002 -0.0002 0.0000 -0.0001 0.0002 0.0000 -0.0017 0.0010
36 -0.0000 0.0000 0.0001 -0.0000 0.0001 0.0005 -0.0000 0.0002
37 -0.0008 -0.0008 -0.0000 -0.0003 0.0008 0.0001 -0.0000 0.0009
38 -0.0011 0.0009 0.0001 -0.0008 0.0010 0.0001 0.0008 0.0008
39 0.0000 0.0001 -0.0008 0.0001 -0.0001 0.0006 -0.0000 -0.0001
33 34 35 36 37 38 39
1 -0.0002 0.0052 -0.0002 -0.0003 -0.0025 -0.0062 0.0002
2 -0.0000 0.0003 -0.0016 -0.0000 -0.0073 -0.0059 0.0005
3 0.0009 -0.0004 -0.0000 0.0006 -0.0000 0.0005 -0.0012
4 0.0004 0.0008 -0.0003 -0.0000 0.0066 -0.0136 -0.0010
5 -0.0003 0.0002 -0.0043 -0.0000 0.0119 -0.0185 -0.0010
6 0.0032 -0.0001 0.0000 0.0001 -0.0009 0.0010 -0.0030
7 0.0009 0.0031 -0.0025 0.0000 -0.0041 0.0032 0.0005
8 0.0020 0.0010 -0.0045 -0.0001 0.0024 0.0000 -0.0002
9 -0.0032 -0.0000 0.0002 0.0032 0.0005 -0.0002 0.0031
10 0.0069 -0.0120 0.0180 0.0007 -0.0025 0.0018 0.0002
11 0.0088 0.0005 0.0020 -0.0002 0.0027 -0.0006 -0.0001
12 -0.0343 0.0006 -0.0013 -0.0035 0.0002 -0.0001 0.0001
13 -0.0009 -0.3273 0.0066 0.0222 -0.0018 0.0022 0.0005
14 -0.0009 0.0058 -0.0544 -0.0004 0.0047 -0.0006 -0.0002
15 -0.0030 0.0220 -0.0005 -0.0319 0.0003 -0.0002 0.0028
16 0.0004 -0.0144 -0.0205 0.0010 -0.0073 0.0008 0.0009
17 -0.0001 0.0023 0.0025 -0.0001 -0.0227 0.0008 0.0021
18 0.0032 0.0008 0.0015 -0.0032 0.0001 -0.0001 -0.0026
19 0.0002 0.0015 0.0016 0.0001 -0.1223 -0.1175 0.0067
20 -0.0001 -0.0005 -0.0049 0.0001 -0.1163 -0.2566 0.0085
21 0.0002 0.0001 -0.0001 0.0026 0.0067 0.0086 -0.0314
22 0.0002 -0.0107 0.0040 0.0007 0.0034 -0.0037 -0.0000
23 -0.0002 0.0032 0.0036 -0.0002 -0.0055 -0.0106 0.0002
24 0.0011 0.0006 -0.0003 -0.0018 -0.0005 0.0003 -0.0017
25 -0.0000 0.0006 -0.0002 -0.0000 -0.0008 -0.0011 0.0000
26 0.0000 -0.0005 -0.0002 0.0000 -0.0008 0.0009 0.0001
27 0.0001 -0.0000 0.0000 0.0001 -0.0000 0.0001 -0.0008
28 -0.0003 0.0009 -0.0001 -0.0000 -0.0003 -0.0008 0.0001
29 0.0000 -0.0015 0.0002 0.0001 0.0008 0.0010 -0.0001
30 -0.0027 -0.0000 0.0000 0.0005 0.0001 0.0001 0.0006
31 -0.0072 -0.0022 -0.0017 -0.0000 -0.0000 0.0008 -0.0000
32 -0.0094 -0.0024 0.0010 0.0002 0.0009 0.0008 -0.0001
33 0.0315 -0.0000 0.0001 -0.0027 0.0000 -0.0001 0.0000
34 -0.0000 0.3411 -0.0058 -0.0233 0.0010 0.0014 -0.0000
35 0.0001 -0.0058 0.0586 0.0004 -0.0001 0.0001 0.0000
36 -0.0027 -0.0233 0.0004 0.0304 -0.0000 -0.0001 0.0006
37 0.0000 0.0010 -0.0001 -0.0000 0.1301 0.1248 -0.0072
38 -0.0001 0.0014 0.0001 -0.0001 0.1248 0.2695 -0.0091
39 0.0000 -0.0000 0.0000 0.0006 -0.0072 -0.0091 0.0288
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.2448 [ -1.1756]
d_dipole_x/ = 0.1297 [ 0.6232]
d_dipole_x/ = 0.0219 [ 0.1051]
d_dipole_x/ = 0.7665 [ 3.6817]
d_dipole_x/ = -0.1341 [ -0.6443]
d_dipole_x/ = -0.0628 [ -0.3016]
d_dipole_x/ = -0.4477 [ -2.1504]
d_dipole_x/ = -0.0464 [ -0.2231]
d_dipole_x/ = 0.0245 [ 0.1176]
d_dipole_x/ = 0.1031 [ 0.4954]
d_dipole_x/ = -0.0134 [ -0.0644]
d_dipole_x/ = -0.0118 [ -0.0566]
d_dipole_x/ = -0.1538 [ -0.7388]
d_dipole_x/ = 0.1087 [ 0.5223]
d_dipole_x/ = 0.0080 [ 0.0384]
d_dipole_x/ = 0.4518 [ 2.1700]
d_dipole_x/ = -0.4349 [ -2.0890]
d_dipole_x/ = -0.0333 [ -0.1599]
d_dipole_x/ = -0.5369 [ -2.5787]
d_dipole_x/ = 0.1928 [ 0.9259]
d_dipole_x/ = 0.0326 [ 0.1565]
d_dipole_x/ = -0.2799 [ -1.3444]
d_dipole_x/ = 0.1798 [ 0.8638]
d_dipole_x/ = 0.0190 [ 0.0914]
d_dipole_x/ = -0.0226 [ -0.1083]
d_dipole_x/ = -0.0909 [ -0.4367]
d_dipole_x/ = 0.0070 [ 0.0335]
d_dipole_x/ = -0.0221 [ -0.1059]
d_dipole_x/ = 0.0318 [ 0.1529]
d_dipole_x/ = 0.0117 [ 0.0561]
d_dipole_x/ = 0.0255 [ 0.1224]
d_dipole_x/ = 0.0247 [ 0.1188]
d_dipole_x/ = 0.0092 [ 0.0441]
d_dipole_x/ = 0.0371 [ 0.1783]
d_dipole_x/ = 0.0202 [ 0.0969]
d_dipole_x/ = 0.0068 [ 0.0328]
d_dipole_x/ = 0.0279 [ 0.1339]
d_dipole_x/ = -0.0140 [ -0.0670]
d_dipole_x/ = 0.0085 [ 0.0408]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0701 [ 0.3368]
d_dipole_y/ = -0.0131 [ -0.0631]
d_dipole_y/ = -0.0054 [ -0.0259]
d_dipole_y/ = -0.0255 [ -0.1225]
d_dipole_y/ = 0.0037 [ 0.0176]
d_dipole_y/ = 0.0019 [ 0.0090]
d_dipole_y/ = -0.0222 [ -0.1066]
d_dipole_y/ = -0.0753 [ -0.3619]
d_dipole_y/ = 0.0015 [ 0.0070]
d_dipole_y/ = -0.0515 [ -0.2473]
d_dipole_y/ = 0.0626 [ 0.3008]
d_dipole_y/ = 0.0032 [ 0.0156]
d_dipole_y/ = 0.0903 [ 0.4338]
d_dipole_y/ = -0.3884 [ -1.8655]
d_dipole_y/ = -0.0070 [ -0.0338]
d_dipole_y/ = -0.4067 [ -1.9532]
d_dipole_y/ = 0.8151 [ 3.9153]
d_dipole_y/ = 0.0317 [ 0.1523]
d_dipole_y/ = 0.2319 [ 1.1139]
d_dipole_y/ = -0.2196 [ -1.0547]
d_dipole_y/ = -0.0146 [ -0.0703]
d_dipole_y/ = 0.2286 [ 1.0978]
d_dipole_y/ = -0.4880 [ -2.3441]
d_dipole_y/ = -0.0190 [ -0.0912]
d_dipole_y/ = -0.0909 [ -0.4366]
d_dipole_y/ = 0.0165 [ 0.0793]
d_dipole_y/ = 0.0065 [ 0.0313]
d_dipole_y/ = 0.0111 [ 0.0535]
d_dipole_y/ = 0.0095 [ 0.0459]
d_dipole_y/ = -0.0027 [ -0.0129]
d_dipole_y/ = 0.0432 [ 0.2074]
d_dipole_y/ = 0.0062 [ 0.0297]
d_dipole_y/ = -0.0006 [ -0.0029]
d_dipole_y/ = 0.0233 [ 0.1118]
d_dipole_y/ = 0.0288 [ 0.1385]
d_dipole_y/ = -0.0018 [ -0.0085]
d_dipole_y/ = 0.0022 [ 0.0104]
d_dipole_y/ = 0.0083 [ 0.0400]
d_dipole_y/ = 0.0008 [ 0.0037]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0191 [ 0.0917]
d_dipole_z/ = -0.0101 [ -0.0484]
d_dipole_z/ = -0.0130 [ -0.0625]
d_dipole_z/ = -0.0633 [ -0.3038]
d_dipole_z/ = 0.0100 [ 0.0482]
d_dipole_z/ = -0.0893 [ -0.4288]
d_dipole_z/ = 0.0252 [ 0.1209]
d_dipole_z/ = 0.0034 [ 0.0165]
d_dipole_z/ = -0.1288 [ -0.6185]
d_dipole_z/ = -0.0148 [ -0.0710]
d_dipole_z/ = 0.0011 [ 0.0051]
d_dipole_z/ = -0.0906 [ -0.4353]
d_dipole_z/ = 0.0046 [ 0.0222]
d_dipole_z/ = -0.0085 [ -0.0410]
d_dipole_z/ = -0.1181 [ -0.5674]
d_dipole_z/ = -0.0367 [ -0.1765]
d_dipole_z/ = 0.0335 [ 0.1610]
d_dipole_z/ = -0.0497 [ -0.2389]
d_dipole_z/ = 0.0344 [ 0.1651]
d_dipole_z/ = -0.0146 [ -0.0702]
d_dipole_z/ = -0.1042 [ -0.5007]
d_dipole_z/ = 0.0190 [ 0.0912]
d_dipole_z/ = -0.0139 [ -0.0669]
d_dipole_z/ = -0.0371 [ -0.1780]
d_dipole_z/ = 0.0070 [ 0.0336]
d_dipole_z/ = 0.0067 [ 0.0321]
d_dipole_z/ = 0.0810 [ 0.3889]
d_dipole_z/ = 0.0095 [ 0.0455]
d_dipole_z/ = -0.0022 [ -0.0106]
d_dipole_z/ = 0.1002 [ 0.4815]
d_dipole_z/ = 0.0067 [ 0.0323]
d_dipole_z/ = -0.0020 [ -0.0095]
d_dipole_z/ = 0.1078 [ 0.5179]
d_dipole_z/ = 0.0056 [ 0.0267]
d_dipole_z/ = -0.0017 [ -0.0082]
d_dipole_z/ = 0.1136 [ 0.5457]
d_dipole_z/ = 0.0057 [ 0.0273]
d_dipole_z/ = 0.0012 [ 0.0057]
d_dipole_z/ = 0.1022 [ 0.4909]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.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
--------------------------------------------------------------------------
S 1 -5.2540691D+00 1.0274203D+00 3.6311331D-01 3.1972070D+01
C 2 -1.9368485D+00 1.1411877D+00 1.1453272D-01 1.2000000D+01
C 3 -5.8292224D-01 3.3905703D+00 1.2439680D-02 1.2000000D+01
C 4 2.0200140D+00 3.3301450D+00 -1.8242656D-01 1.2000000D+01
C 5 3.3172720D+00 1.0627799D+00 -2.8021378D-01 1.2000000D+01
C 6 1.9441412D+00 -1.1596585D+00 -1.7884454D-01 1.2000000D+01
C 7 -6.5900916D-01 -1.1533890D+00 1.7381003D-02 1.2000000D+01
Cl 8 3.5171146D+00 -4.0327342D+00 -3.0112446D-01 3.4968850D+01
H 9 -5.6227736D+00 3.5346091D+00 3.9134219D-01 1.0078250D+00
H 10 -1.5515931D+00 5.1710782D+00 8.4258803D-02 1.0078250D+00
H 11 3.0543396D+00 5.0739983D+00 -2.5997079D-01 1.0078250D+00
H 12 5.3357605D+00 1.0114137D+00 -4.3070274D-01 1.0078250D+00
H 13 -1.6687463D+00 -2.9096961D+00 9.1663232D-02 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 7.36445D+00
2 -3.24688D-01 9.83080D+00
3 -5.10796D-01 2.44582D-02 5.16400D-01
4 -8.78014D+00 -1.86806D-01 5.71813D-01 4.19425D+01
5 -1.68402D+00 -2.43739D+00 1.24490D-01 6.76990D-01 5.20236D+01
6 5.63236D-01 1.37342D-02 -1.21505D+00 -2.36101D+00 -4.01381D-02 1.10696D+01
7 -2.24246D+00 -1.53792D+00 1.87625D-01 -1.24886D+01 -6.39240D+00 5.66566D-01 5.53229D+01
8 -3.15063D-01 1.25220D-01 2.45741D-02 -8.84951D+00 -2.29425D+01 6.66595D-01 -2.14517D+00 5.67746D+01
9 1.74254D-01 1.00842D-01 9.85162D-02 5.87822D-01 5.15620D-01 -4.83860D+00 -3.34817D+00 1.45762D-01 1.11100D+01
10 -1.78786D-01 -1.14250D-01 3.40822D-02 -2.57709D+00 -4.54187D+00 2.37300D-01 -2.85915D+01 1.70855D+00 1.77374D+00 5.56068D+01
11 -1.96244D-01 -1.69075D-01 1.56394D-02 -2.56780D+00 1.39098D+00 1.91986D-01 -6.25746D-01 -9.55705D+00 4.78318D-02 9.83406D-01
12 2.54080D-02 2.88205D-03 2.50118D-01 2.56007D-01 3.17104D-01 4.88077D-01 1.83715D+00 -1.31214D-01 -4.99942D+00 -3.30674D+00
13 -2.49833D-01 1.55115D-02 2.23087D-02 -6.13893D-02 -2.51553D-02 -1.51971D-02 -2.46547D+00 2.72646D+00 2.11261D-01 -1.45732D+01
14 4.16342D-02 1.79650D-01 -2.82921D-03 -1.25068D-01 -3.29938D+00 8.83668D-03 4.59926D+00 1.68658D+00 -3.46363D-01 6.43594D+00
15 3.53432D-02 -6.04115D-04 7.05187D-02 -2.63165D-03 4.30595D-04 -2.07277D-01 2.45197D-01 -2.22565D-01 5.65156D-01 7.20934D-01
16 -1.37959D-01 8.48766D-02 2.32115D-02 -2.07283D+00 5.05100D+00 1.92644D-01 -2.18094D+00 -1.35674D+00 1.29418D-01 3.88210D+00
17 4.32149D-02 -1.37289D-01 -3.62501D-03 2.67433D+00 1.25737D+00 -2.00315D-01 -1.02706D+00 -7.79370D-01 7.70073D-02 9.72083D-01
18 2.07885D-02 -3.69192D-03 1.63202D-01 2.20003D-01 -3.56847D-01 4.21077D-01 1.22864D-01 6.00728D-02 -2.52591D-01 -2.21421D-01
19 -1.87765D+00 1.84897D+00 1.61998D-01 -1.23356D+01 6.11972D+00 5.60147D-01 3.25822D+00 5.38504D-01 -1.93437D-01 -1.78288D+00
20 5.65183D-01 2.28562D-01 -4.20634D-02 8.34488D+00 -2.35841D+01 -6.33591D-01 -3.50095D-01 -4.24711D+00 2.51979D-02 7.06151D-01
21 1.51457D-01 -1.25663D-01 1.21222D-01 5.75269D-01 -4.98538D-01 -4.81973D+00 -1.70066D-01 -2.81349D-02 6.09696D-01 1.20090D-01
22 -2.49375D-02 1.03631D-01 3.89853D-03 -1.61009D-01 -1.03577D-01 2.24474D-02 -6.14894D-02 1.16840D-01 2.84508D-03 -1.44035D-02
23 -1.02500D-01 -5.58075D-02 7.62629D-03 6.38549D-02 1.00698D-02 -4.88431D-03 5.67817D-02 -2.51052D-01 -4.28304D-03 -2.56154D-01
24 4.71286D-03 -8.49161D-03 2.84763D-02 2.25791D-02 8.17587D-03 1.32143D-01 2.21982D-03 -9.26567D-03 -2.96910D-02 1.09597D-02
25 -7.09852D+00 1.84360D+00 2.87488D-01 -1.86751D+00 6.33372D+00 3.21358D-02 -1.54991D-01 1.67277D-01 1.41046D-02 -1.92101D-02
26 4.76754D+00 -4.40615D+01 -3.78378D-01 -9.82857D-01 -1.59794D+00 7.22011D-02 -4.45822D-01 -1.33651D+00 2.91309D-02 -2.04217D-01
27 3.23095D-01 -1.10444D-01 -3.02137D+00 -1.93436D-02 -4.88164D-01 -1.56841D+00 -1.69670D-02 -5.80523D-02 6.04789D-02 -3.25175D-02
28 -5.26034D-01 1.19909D+00 -1.26109D-02 1.21505D+00 -3.74096D+00 -2.20184D-01 -3.35281D+01 3.23253D+01 1.81363D+00 -1.96104D+00
29 1.39289D+00 -7.95025D-01 -9.94855D-02 3.91219D+00 -5.74197D+00 -2.92658D-01 3.23476D+01 -7.52182D+01 -2.39442D+00 2.94722D-01
30 1.45724D-02 -7.64291D-02 -4.91576D-01 -2.36444D-01 3.06840D-01 -9.64420D-01 1.82997D+00 -2.39312D+00 -8.90498D+00 2.42044D-01
31 7.39146D-01 1.95330D-01 -4.55357D-02 -1.40602D-01 1.42198D+00 5.31183D-02 -2.11606D+00 -5.95804D+00 2.75829D-02 -3.61700D+01
32 8.30657D-01 -5.74887D-02 -6.73434D-02 6.76002D-01 1.69242D-01 -5.10153D-02 2.77112D-01 2.94019D-01 -2.22777D-02 -3.35292D+01
33 -3.17803D-02 -3.40955D-03 1.51871D-01 1.15622D-01 -7.35102D-02 9.20774D-01 2.71202D-01 5.63336D-01 -9.16400D-01 1.97238D+00
34 9.07748D-01 4.68598D-02 -6.49152D-02 2.28203D-01 6.03476D-02 -1.72593D-02 8.94899D-01 2.92384D-01 -5.97832D-03 -3.45556D+00
35 -2.86301D-02 -2.77787D-01 -4.26652D-03 -9.96697D-02 -1.23322D+00 7.08864D-03 -7.32160D-01 -1.28172D+00 5.30612D-02 5.18441D+00
36 -5.83834D-02 -1.17184D-03 1.11781D-01 -6.73283D-03 -1.04870D-02 3.78388D-02 1.13686D-02 -3.44662D-02 9.07386D-01 2.13405D-01
37 -4.45310D-01 -1.27977D+00 -1.38252D-03 1.89309D+00 3.42242D+00 -2.63796D-01 -1.17491D+00 7.04352D-01 1.32606D-01 -7.22452D-01
38 -1.09306D+00 -1.04645D+00 9.05343D-02 -3.89699D+00 -5.32024D+00 2.90527D-01 9.24619D-01 2.07584D-03 -6.82757D-02 5.30901D-01
39 3.01114D-02 8.10728D-02 -2.20092D-01 -2.94230D-01 -2.73537D-01 -8.59862D-01 1.43167D-01 -4.62620D-02 9.01416D-01 5.40886D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.77364D+01
12 -5.20999D-02 1.17718D+01
13 9.74764D+00 7.26315D-01 5.98485D+01
14 -2.33615D+01 -4.84886D-01 -6.19993D-01 5.34156D+01
15 -7.22299D-01 -4.93739D+00 -3.59207D+00 7.52530D-02 1.10003D+01
16 -1.23973D+00 -2.50345D-01 -1.46243D+01 -7.53576D+00 7.07512D-01 5.04667D+01
17 -4.74715D+00 -7.55011D-02 -1.07743D+01 -2.14970D+01 7.99652D-01 6.65806D+00 4.39236D+01
18 6.91451D-02 5.25810D-01 7.58393D-01 6.04233D-01 -4.92555D+00 -3.03533D+00 -4.90023D-01 1.10343D+01
19 1.09775D+00 1.12046D-01 -2.15288D+00 -3.53361D+00 2.12940D-01 -2.79043D+01 3.86322D-02 1.74129D+00 5.56967D+01
20 -8.58180D-01 -5.31556D-02 -2.47338D+00 1.16963D+00 1.86012D-01 -2.44570D+00 -8.20306D+00 1.81428D-01 2.13930D+00 5.69234D+01
21 -5.78698D-02 -1.87133D-01 2.38984D-01 2.56670D-01 5.60836D-01 1.79994D+00 1.06710D-02 -4.79969D+00 -3.32572D+00 -1.22545D-01
22 1.36685D-02 1.20729D-02 2.07730D-01 -6.24592D-02 -2.03705D-02 -3.51184D+00 2.13311D+00 1.42653D-01 -8.15664D-01 1.79420D+00
23 -2.02071D-01 1.87400D-02 1.17150D+00 -1.97254D+00 -9.03239D-02 2.21937D+00 -6.42445D+00 -1.73361D-01 6.20837D-01 -9.01190D-01
24 -1.67892D-03 1.40298D-01 -2.02586D-02 2.82306D-03 -6.66213D-02 1.39672D-01 -1.62245D-01 -1.69512D+00 5.63265D-02 -1.36745D-01
25 -1.69696D-01 9.33626D-03 1.11187D-01 -9.74608D-02 8.07946D-03 3.28125D-01 9.88206D-02 3.17125D-03 -1.09618D+00 -6.53479D-01
26 -8.12159D-01 1.96789D-02 -4.75325D-01 -2.80708D-01 4.02558D-02 -5.89962D-01 2.95137D-02 4.51463D-02 -1.41769D+00 4.62723D-01
27 1.52691D-02 -3.11184D-02 -7.80993D-03 2.40131D-02 8.02481D-02 4.44261D-03 -5.18335D-03 3.27010D-01 7.13232D-02 2.11110D-02
28 5.97938D+00 1.49438D-02 -4.03786D-01 -1.68048D+00 7.16721D-02 -7.62804D-01 -9.15300D-01 5.53381D-02 -1.18639D+00 -7.53451D-01
29 3.04772D-02 -2.43234D-02 -5.45531D-01 3.63269D-01 3.99404D-02 -5.44530D-01 -2.31047D-02 4.08718D-02 -9.01441D-01 -1.72825D-02
30 -5.69752D-01 -9.67894D-01 1.39217D-01 8.71794D-02 9.20692D-01 6.16974D-02 4.81037D-02 9.78283D-02 1.38465D-01 5.07131D-02
31 -3.35679D+01 1.95285D+00 1.27891D+00 3.63774D+00 -2.29247D-01 -8.42784D-01 5.81239D-01 1.06475D-01 -7.30415D-01 8.93340D-01
32 -7.28234D+01 2.51340D+00 -3.81440D+00 -5.84074D+00 2.88699D-01 9.45278D-01 4.60902D-01 -6.93950D-02 6.02225D-01 -8.27279D-02
33 2.54035D+00 -9.85731D+00 -2.58534D-01 -2.73004D-01 -8.66564D-01 1.21906D-01 -3.05631D-02 9.29470D-01 5.99870D-02 -3.91729D-02
34 1.46846D-01 1.70665D-01 -9.41078D+01 1.66895D+00 6.33195D+00 -4.13267D+00 6.52573D-01 2.29858D-01 4.27882D-01 -1.54064D-01
35 5.73842D-01 -3.85017D-01 1.89219D+00 -1.56354D+01 -1.41838D-01 -5.88417D+00 7.28543D-01 4.41690D-01 4.58528D-01 -1.41973D+00
36 -4.66782D-02 -1.01688D+00 6.38766D+00 -1.28204D-01 -9.18693D+00 2.74074D-01 -1.45511D-02 -9.14683D-01 3.81922D-02 1.50564D-02
37 7.77394D-01 4.72188D-02 -5.16145D-01 1.35346D+00 7.67355D-02 -2.09850D+00 -6.53766D+00 3.90715D-02 -3.51693D+01 -3.34299D+01
38 -1.77656D-01 -4.27792D-02 6.25841D-01 -1.61011D-01 -5.08031D-02 2.26890D-01 2.42347D-01 -1.66069D-02 -3.37781D+01 -7.37767D+01
39 -3.30731D-02 2.70100D-02 1.42130D-01 -6.69282D-02 8.01419D-01 2.71108D-01 6.11687D-01 -7.37990D-01 1.93617D+00 2.45780D+00
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.08301D+01
22 5.88226D-02 2.44071D+00
23 -4.79737D-02 -2.07197D+00 5.39654D+00
24 -6.90133D-02 -1.61787D-01 1.50875D-01 5.03889D-01
25 8.95896D-02 1.58522D-01 -3.95282D-01 -2.34257D-02 3.91011D+01
26 1.15875D-01 -3.70198D-01 3.05791D-01 1.50022D-02 -3.32558D+01 2.53037D+02
27 -2.09785D-01 6.30382D-04 1.51214D-02 1.76530D-01 -2.43810D+00 2.60136D+00 7.43693D+00
28 1.25975D-01 3.32043D-02 -6.04401D-01 2.84532D-03 2.40298D-01 1.75809D+00 -1.21199D-02 1.23758D+02
29 6.57583D-02 -4.43963D-01 6.74247D-01 3.92274D-02 -1.19664D+00 -2.47937D+00 8.65427D-02 -1.19489D+02 2.72482D+02
30 8.37129D-01 1.28338D-03 3.95941D-02 9.13299D-02 2.44663D-02 -1.70638D-01 4.45907D-01 -6.75593D+00 8.77128D+00 2.86765D+01
31 4.72532D-02 -3.96235D-01 4.18040D-01 4.19586D-02 6.01670D-01 -3.12591D-01 -5.09282D-02 2.27868D+00 -9.30746D-01 -3.81371D-01
32 -4.22870D-02 -4.41945D-01 7.98802D-01 2.99862D-02 5.32771D-01 -7.17705D-01 -3.61707D-02 3.41811D-01 -3.31723D+00 -2.82049D-02
33 7.09207D-02 3.86432D-02 -3.52651D-02 1.93612D-01 -2.14019D-02 3.23437D-02 6.91835D-02 -2.94908D-01 1.78238D-02 -2.71558D+00
34 2.13636D-02 -1.80876D+00 5.35414D-01 1.04732D-01 6.41275D-01 -4.94866D-01 -3.95831D-02 9.05229D-01 -1.44203D+00 -3.54530D-02
35 -3.19777D-02 6.78177D-01 5.99494D-01 -5.48124D-02 -1.60780D-01 -2.33051D-01 1.73183D-02 -1.29681D-01 2.29360D-01 4.98884D-03
36 7.58360D-01 1.09537D-01 -3.17392D-02 -3.05103D-01 -3.34574D-02 4.30627D-02 8.74092D-02 -2.80265D-02 1.01285D-01 4.97098D-01
37 1.91645D+00 5.71429D-01 -9.20616D-01 -8.96134D-02 -8.02344D-01 -7.59757D-01 -1.02611D-02 -2.76707D-01 8.32267D-01 5.12361D-02
38 2.48121D+00 -6.26566D-01 -1.77866D+00 5.40004D-02 -1.05682D+00 8.77720D-01 7.27711D-02 -7.60500D-01 1.03687D+00 6.25179D-02
39 -9.04234D+00 -7.49227D-03 2.88253D-02 -2.89211D-01 1.58547D-02 5.94886D-02 -8.19085D-01 5.04897D-02 -7.36175D-02 5.59310D-01
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 1.31766D+02
32 1.25268D+02 2.63350D+02
33 -7.19356D+00 -9.28145D+00 3.12810D+01
34 -2.17282D+00 -2.38290D+00 -4.32431D-02 3.38475D+02
35 -1.64162D+00 1.02203D+00 1.25645D-01 -5.73223D+00 5.81858D+01
36 -4.82295D-02 1.60289D-01 -2.72295D+00 -2.31221D+01 4.43223D-01 3.01385D+01
37 -3.14962D-02 8.70856D-01 2.97991D-04 1.02546D+00 -8.84880D-02 -4.55139D-02 1.29099D+02
38 7.46137D-01 8.16998D-01 -5.85877D-02 1.34781D+00 6.26000D-02 -1.04162D-01 1.23794D+02 2.67441D+02
39 -3.94107D-03 -5.13390D-02 4.88884D-02 -4.01983D-03 3.47402D-02 5.95840D-01 -7.15135D+00 -9.01056D+00 2.85400D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -204.23 -188.73 -172.37 -118.38 67.37 141.88
1 0.08161 -0.05647 -0.01064 -0.00303 0.00021 -0.01629
2 0.05572 0.03417 0.00149 -0.00128 -0.00082 -0.08550
3 -0.00342 0.00488 -0.15426 0.00567 -0.01505 0.00261
4 0.07236 -0.05494 -0.00453 -0.00689 0.00333 -0.01103
5 0.06991 0.07963 0.00116 -0.00053 -0.00053 -0.02267
6 -0.00595 0.00514 -0.06826 -0.05343 0.03007 -0.00189
7 0.07355 -0.05463 -0.00177 -0.00858 0.00789 -0.03444
8 0.06548 0.07922 0.00115 -0.00079 0.00003 -0.00686
9 -0.00791 0.00576 -0.02928 -0.08414 0.10795 0.00053
10 0.07285 -0.05032 0.00086 -0.01083 0.00947 -0.03094
11 0.05182 0.07196 0.00129 -0.00050 0.00103 0.02810
12 -0.01078 0.00633 0.00525 -0.11497 0.12704 0.00012
13 0.06401 -0.05254 0.00206 -0.01117 0.00625 -0.00021
14 0.04512 0.07148 0.00140 -0.00037 0.00172 0.04834
15 -0.00989 0.00636 0.01738 -0.11995 0.06409 -0.00223
16 0.05486 -0.05157 0.00118 -0.01004 0.00070 0.02971
17 0.04814 0.06913 0.00123 -0.00026 0.00116 0.03329
18 -0.00732 0.00548 0.00253 -0.09822 -0.02335 -0.00438
19 0.05877 -0.05025 -0.00193 -0.00768 0.00043 0.02652
20 0.06596 0.07957 0.00128 -0.00047 0.00025 -0.00277
21 -0.00739 0.00557 -0.03839 -0.06566 -0.02586 -0.00613
22 0.02818 -0.04661 0.00163 -0.01011 -0.00640 0.11134
23 0.03341 0.06068 0.00083 -0.00079 0.00123 0.07578
24 -0.00308 0.00394 0.01240 -0.09465 -0.12122 -0.00561
25 0.10571 -0.08180 -0.02642 -0.00461 -0.00032 -0.05516
26 0.06650 0.02926 0.00166 -0.00173 -0.00072 -0.08875
27 0.00083 0.00716 -0.36423 0.00203 -0.01650 0.00600
28 0.08345 -0.03664 -0.00293 -0.00971 0.01088 -0.02889
29 0.07117 0.08940 0.00112 -0.00096 0.00001 -0.00768
30 -0.01010 0.00733 -0.04289 -0.09455 0.14947 0.00226
31 0.06565 -0.06273 0.00104 -0.01361 0.01305 -0.04244
32 0.05276 0.07987 0.00155 -0.00010 0.00127 0.03633
33 -0.01542 0.00773 0.01491 -0.14488 0.18180 0.00228
34 0.06390 -0.05448 0.00328 -0.01360 0.00758 0.00290
35 0.04931 0.07079 0.00152 -0.00057 0.00192 0.04161
36 -0.01202 0.00759 0.03365 -0.15008 0.08055 -0.00232
37 0.04740 -0.05782 -0.00402 -0.00801 -0.00188 0.02430
38 0.07671 0.08508 0.00157 -0.00041 0.00022 -0.00170
39 -0.00817 0.00678 -0.06184 -0.06353 -0.06015 -0.00912
7 8 9 10 11 12
Frequency 232.50 252.85 298.67 376.54 419.23 433.20
1 -0.04099 0.00319 0.00254 -0.09259 0.04805 -0.05896
2 0.12834 0.00011 -0.00091 -0.01976 0.01083 0.03352
3 0.00485 0.04822 0.02882 0.00569 -0.00193 0.00609
4 -0.02446 -0.00859 -0.00624 -0.01863 0.01122 -0.00665
5 -0.02165 -0.00076 0.00210 0.08178 -0.00769 -0.09398
6 -0.00023 -0.10933 -0.08644 0.00331 -0.00051 0.00210
7 -0.01226 -0.00080 -0.01030 0.03569 -0.09944 -0.01747
8 -0.02691 -0.00039 0.00161 0.06299 0.04704 -0.08244
9 0.00059 0.00448 -0.15533 -0.00108 0.00649 -0.00006
10 -0.01540 0.00408 0.00115 0.05524 -0.11096 -0.00718
11 -0.03039 0.00072 -0.00065 0.00197 0.07489 0.02996
12 0.00159 0.06539 -0.00436 -0.00412 0.00548 -0.00301
13 -0.02287 0.00430 0.01135 0.06319 -0.06994 0.09265
14 -0.03377 0.00150 -0.00146 -0.00882 0.07756 0.08483
15 0.00153 0.03839 0.15394 -0.00520 0.00438 -0.00635
16 -0.01924 -0.00390 0.00733 0.04040 0.03602 0.10694
17 -0.03393 0.00104 -0.00085 -0.00602 -0.00333 0.06957
18 -0.00048 -0.07769 0.10438 -0.00319 0.00035 -0.00183
19 -0.03128 -0.01299 0.00090 0.01897 0.03507 0.09719
20 -0.03709 0.00059 0.00120 0.07879 -0.00343 -0.02944
21 -0.00071 -0.19657 0.01953 -0.00133 0.00012 -0.00341
22 0.08980 -0.00065 -0.00195 0.04160 0.02949 -0.04084
23 0.01183 -0.00310 0.00027 -0.08440 -0.09189 0.00335
24 -0.00661 0.04843 -0.04479 -0.00287 -0.00290 0.00188
25 0.04052 -0.00081 -0.00082 -0.18779 0.08369 0.02796
26 0.13470 0.00042 -0.00122 -0.03019 0.02110 0.04499
27 -0.00785 -0.02630 0.01433 0.02423 -0.02766 -0.02627
28 -0.02669 0.00104 -0.01386 0.08168 -0.12735 -0.04093
29 -0.02826 -0.00066 0.00242 0.09408 0.03030 -0.09310
30 0.00203 0.03853 -0.22748 -0.00700 0.01530 0.00275
31 -0.00853 0.00630 0.00176 0.07050 -0.12681 -0.05696
32 -0.03289 0.00156 -0.00122 -0.00067 0.08750 0.06333
33 0.00247 0.11389 -0.00870 -0.00771 0.00774 0.00226
34 -0.01963 0.00759 0.01595 0.06932 -0.06832 0.09403
35 -0.04066 0.00277 -0.00173 0.01073 0.12835 0.10875
36 0.00186 0.08309 0.21404 -0.00643 0.00471 -0.00787
37 -0.02416 -0.01625 0.00024 -0.00571 0.00826 0.17758
38 -0.03673 -0.00031 0.00184 0.08418 0.00957 -0.07933
39 -0.00133 -0.25977 0.02545 -0.00162 -0.00030 -0.01506
13 14 15 16 17 18
Frequency 469.00 555.85 598.98 663.15 732.83 780.57
1 0.00475 0.00087 -0.00019 -0.01899 0.00028 -0.04944
2 -0.00223 0.00026 0.00000 -0.00695 -0.00012 0.00023
3 0.06159 0.00899 -0.00247 0.00155 -0.00227 0.00375
4 -0.00072 -0.00688 0.01294 0.03794 0.00868 0.12359
5 0.00419 0.00026 -0.00036 -0.03730 -0.00011 -0.00849
6 -0.00687 -0.08889 0.17190 -0.00632 0.13028 -0.00821
7 0.00592 -0.00714 -0.00670 0.08845 -0.00656 0.00708
8 0.00199 -0.00064 -0.00056 -0.01704 -0.00089 0.10647
9 0.02856 -0.08414 -0.08708 -0.00505 -0.10427 -0.00268
10 0.00288 0.01176 -0.00063 0.09874 0.00927 -0.00161
11 -0.00250 -0.00041 0.00073 0.15448 0.00200 0.02939
12 -0.01512 0.16057 -0.00737 -0.00691 0.10442 0.00301
13 -0.00107 -0.00340 0.00709 -0.04210 -0.00819 -0.09540
14 -0.00421 0.00133 0.00110 0.07056 0.00094 -0.03960
15 -0.01942 -0.07995 0.09536 0.00451 -0.10281 0.00584
16 -0.00070 -0.00569 -0.01271 -0.07259 0.00688 0.06471
17 -0.00159 0.00111 0.00070 0.03192 0.00129 -0.11214
18 0.03400 -0.09783 -0.16917 0.00344 0.12581 -0.00473
19 -0.00131 0.01042 0.00000 -0.07784 -0.01010 0.09578
20 0.00225 0.00108 -0.00030 -0.10639 -0.00113 -0.06456
21 0.02546 0.11889 -0.00166 0.00731 -0.09508 -0.00876
22 0.00010 0.00080 0.00097 0.01107 0.00009 -0.02152
23 0.00136 -0.00054 -0.00028 -0.02512 -0.00064 0.03413
24 -0.00757 0.00914 0.01227 -0.00077 -0.00396 0.00163
25 -0.07425 -0.00240 -0.01342 -0.02572 -0.00308 -0.01430
26 -0.00275 0.00024 0.00001 -0.00794 -0.00034 0.01137
27 -0.90382 -0.03048 -0.17535 0.00227 -0.03415 -0.00179
28 0.01039 -0.00739 -0.01133 0.02206 -0.01031 -0.01621
29 0.00300 0.00004 -0.00021 -0.04962 -0.00058 0.09350
30 0.06534 -0.10470 -0.16186 0.00166 -0.16408 0.00381
31 0.00450 0.01584 -0.00157 0.07443 0.00769 0.11349
32 -0.00383 0.00123 0.00119 0.17052 0.00331 -0.04064
33 -0.02142 0.25596 -0.01043 -0.00963 0.11520 -0.01257
34 -0.00242 -0.00439 0.01339 -0.04129 -0.01236 -0.09473
35 -0.00593 0.00196 0.00106 -0.00486 -0.00094 -0.00786
36 -0.03747 -0.09322 0.17974 0.00578 -0.15777 0.00330
37 -0.00470 0.01736 -0.00004 -0.06978 -0.01573 0.07255
38 0.00341 0.00141 -0.00044 -0.11295 -0.00178 -0.05121
39 0.00634 0.22708 -0.00561 0.01143 -0.19029 0.00092
19 20 21 22 23 24
Frequency 886.29 918.24 921.88 969.75 982.16 988.91
1 -0.00023 -0.00000 -0.00007 0.03271 -0.00881 0.00061
2 0.00011 0.00003 0.00002 0.02078 -0.01062 0.00003
3 -0.00188 -0.00208 -0.00200 -0.00235 0.00065 -0.00101
4 0.00270 0.00183 0.00037 0.01910 0.00488 -0.00125
5 0.00081 -0.00001 0.00025 0.01421 -0.01107 -0.00090
6 0.01300 0.01790 0.00323 -0.00151 -0.00007 -0.00275
7 -0.00428 -0.00240 -0.00552 -0.03155 -0.07718 -0.00783
8 0.00080 -0.00171 0.00000 0.03732 0.14200 0.00647
9 -0.06517 -0.02588 -0.07884 0.00393 0.00783 -0.03992
10 -0.00320 -0.00061 0.00097 -0.02186 -0.00311 0.00583
11 0.00039 -0.00019 -0.00036 -0.01731 -0.01910 -0.00259
12 -0.05963 -0.00054 0.00249 -0.00048 -0.00405 0.09250
13 -0.00247 0.00474 0.00626 0.06140 0.13630 0.00503
14 -0.00132 0.00096 -0.00106 0.01158 -0.01458 -0.00043
15 -0.06043 0.02827 0.07925 -0.00330 -0.00798 -0.04132
16 0.00059 0.00126 -0.00193 0.01377 -0.01938 -0.00097
17 -0.00101 0.00051 0.00060 0.00302 0.03358 0.00362
18 0.01429 0.01265 -0.01447 -0.00103 0.00153 -0.00193
19 -0.00015 -0.00847 0.00208 -0.02550 -0.06500 -0.00316
20 -0.00036 0.00125 0.00028 -0.08616 -0.10840 -0.00616
21 0.00797 -0.10939 0.03798 0.00181 0.00457 0.00374
22 -0.00016 0.00020 0.00017 -0.00390 -0.00057 -0.00001
23 0.00028 -0.00029 -0.00007 0.00576 0.00095 -0.00007
24 -0.00049 -0.00120 0.00210 0.00042 0.00003 -0.00074
25 -0.00416 -0.00428 0.00011 -0.84670 0.38851 -0.00229
26 -0.00049 -0.00038 -0.00007 -0.10794 0.05411 -0.00015
27 0.01376 -0.02343 0.01733 0.06488 -0.03014 0.00448
28 0.03684 0.01401 0.03885 -0.04735 -0.07918 0.01801
29 -0.00142 -0.00297 -0.00223 0.02713 0.15622 0.00532
30 0.56059 0.22908 0.58509 -0.00975 -0.01268 0.35170
31 0.03474 -0.00243 0.00136 -0.02674 0.05532 -0.04729
32 0.00222 0.00149 -0.00161 -0.00833 -0.04092 -0.00816
33 0.49633 0.01204 -0.01907 0.01606 0.02919 -0.77009
34 0.04185 -0.01159 -0.04602 0.06668 0.14463 0.03533
35 -0.00384 0.00139 -0.00224 0.04005 -0.05203 -0.00094
36 0.53278 -0.19217 -0.62256 -0.01575 -0.02835 0.35655
37 -0.00437 0.05546 -0.02066 -0.02149 -0.03550 0.00163
38 0.00046 0.00469 -0.00055 -0.09628 -0.13494 -0.00946
39 -0.03070 0.85526 -0.29614 -0.00101 0.00373 0.00545
25 26 27 28 29 30
Frequency 1080.09 1094.81 1129.47 1165.28 1295.19 1409.19
1 0.01263 0.01847 0.02092 0.00080 0.00499 0.00270
2 0.00194 0.00381 -0.00105 0.00007 0.00635 0.00541
3 -0.00091 -0.00140 -0.00163 -0.00009 -0.00034 -0.00021
4 -0.05877 -0.10112 -0.17517 -0.02101 -0.02222 0.03328
5 -0.01443 -0.02781 0.01401 0.00839 -0.08042 -0.15493
6 0.00464 0.00754 0.01317 0.00139 0.00170 -0.00264
7 -0.07131 -0.04259 0.03195 0.02944 -0.01889 -0.04366
8 -0.01687 0.04260 0.01819 0.00950 0.00829 0.02622
9 0.00575 0.00321 -0.00314 -0.00233 0.00116 0.00313
10 0.05942 0.06258 0.02195 -0.03739 -0.01175 0.00974
11 0.12444 0.02764 0.01560 0.03336 0.00904 0.05330
12 -0.00382 -0.00566 -0.00203 0.00334 0.00060 -0.00076
13 0.06442 -0.05503 -0.01672 0.01650 -0.02717 0.03775
14 -0.05098 -0.04675 0.03593 -0.04467 0.01512 -0.08129
15 -0.00466 0.00393 0.00122 -0.00096 0.00188 -0.00283
16 0.04201 -0.03158 0.08145 -0.00671 0.06093 -0.09759
17 -0.12841 0.07708 -0.10073 -0.00831 0.05913 -0.01423
18 -0.00329 0.00207 -0.00644 0.00031 -0.00454 0.00728
19 -0.00904 0.06819 -0.02359 0.02585 0.01458 0.01470
20 0.04382 0.01098 -0.05338 -0.01430 -0.01211 0.08904
21 0.00118 -0.00596 0.00152 -0.00197 -0.00084 -0.00103
22 -0.00716 0.00486 -0.00666 -0.00098 -0.00324 0.00405
23 0.01588 -0.00878 0.01168 0.00120 -0.00395 0.00012
24 0.00057 -0.00040 0.00050 0.00006 0.00030 -0.00031
25 -0.02493 -0.09726 0.05740 -0.00610 -0.05602 -0.10440
26 -0.00346 -0.01065 0.00497 0.00057 -0.00866 -0.01598
27 0.00230 0.00726 -0.00395 0.00037 0.00432 0.00763
28 -0.37245 -0.11993 0.34441 0.35267 0.34675 0.27955
29 -0.17460 0.00775 0.20033 0.19380 0.21302 0.21143
30 0.02223 0.00713 -0.01729 -0.02152 -0.02342 -0.01966
31 0.00158 0.34347 0.08019 -0.57567 0.26056 0.00895
32 0.17311 -0.13997 -0.01308 0.36187 -0.15523 0.06840
33 -0.00633 -0.01607 -0.00362 0.03456 -0.01671 -0.00085
34 0.07487 -0.06408 -0.00669 0.00599 -0.03739 0.05333
35 -0.22933 -0.30609 0.36247 -0.47839 -0.40929 0.40604
36 -0.00637 0.00350 0.00030 -0.00058 0.00298 -0.00415
37 -0.19660 0.48084 0.05974 0.19398 -0.52222 0.06307
38 0.14976 -0.22926 -0.11705 -0.11427 0.30347 0.07312
39 0.01078 -0.02542 -0.00079 -0.01265 0.03626 -0.00525
31 32 33 34 35 36
Frequency 1433.32 1471.31 1570.20 1592.04 2650.08 3101.46
1 -0.00261 -0.00289 -0.00226 -0.00052 0.00399 0.00091
2 0.00104 -0.00154 -0.00198 -0.00021 -0.02985 0.00036
3 0.00018 0.00019 0.00016 0.00001 -0.00031 -0.00007
4 0.02916 0.06498 0.00033 0.06890 -0.00076 0.00336
5 0.08504 0.01431 0.12027 0.00973 -0.00284 0.00102
6 -0.00225 -0.00504 -0.00002 -0.00519 0.00005 -0.00024
7 -0.12299 0.01181 -0.03230 -0.13336 0.00105 0.02703
8 -0.07808 -0.05578 -0.07972 -0.04002 -0.00362 -0.04514
9 0.00920 -0.00099 0.00247 0.00999 -0.00008 -0.00201
10 0.06037 -0.12091 -0.04702 0.12763 -0.00060 -0.02807
11 -0.01567 0.07412 0.09670 -0.03295 -0.00156 -0.04600
12 -0.00472 0.00895 0.00345 -0.00960 0.00005 0.00211
13 0.03102 0.05100 0.00723 -0.06376 -0.00117 -0.03459
14 0.10224 0.01889 -0.16209 -0.02228 -0.00014 0.00228
15 -0.00226 -0.00386 -0.00061 0.00466 0.00009 0.00256
16 -0.11829 0.03267 0.01520 0.11672 -0.00063 -0.00094
17 -0.07805 -0.05641 0.08405 0.04046 0.00011 0.00266
18 0.00919 -0.00259 -0.00116 -0.00873 0.00005 0.00007
19 0.09059 -0.11031 0.04666 -0.11523 -0.00152 0.01486
20 -0.03223 0.05876 -0.07622 0.02857 0.00190 0.02574
21 -0.00694 0.00818 -0.00350 0.00854 0.00012 -0.00109
22 0.00030 -0.00044 -0.00035 -0.00083 -0.00026 -0.00049
23 0.00096 0.00249 -0.00007 -0.00072 0.00025 0.00080
24 -0.00003 0.00002 0.00003 0.00006 0.00001 0.00004
25 0.02669 0.00938 0.04666 0.00474 -0.14484 0.00295
26 0.00860 -0.00118 0.01020 -0.00156 0.97032 -0.02085
27 -0.00182 -0.00084 -0.00336 -0.00045 0.01128 -0.00019
28 0.25613 0.19574 0.11934 0.13401 -0.00729 -0.27973
29 0.13140 0.03533 0.00197 0.11198 0.01666 0.49751
30 -0.01673 -0.01551 -0.00896 -0.00839 0.00035 0.02030
31 0.11069 0.35604 0.11240 -0.11626 0.00288 0.30372
32 -0.04041 -0.21393 0.00644 0.11839 0.00413 0.50227
33 -0.00954 -0.02432 -0.00808 0.00708 -0.00020 -0.02236
34 0.03249 0.05672 0.01749 -0.06808 0.00300 0.35239
35 -0.09544 -0.21203 0.23119 0.04112 -0.00075 -0.00904
36 -0.00267 -0.00480 -0.00123 0.00555 -0.00021 -0.02630
37 0.00571 0.30152 -0.12076 0.10989 -0.00754 -0.16185
38 0.02138 -0.18450 0.01920 -0.10818 -0.00441 -0.27648
39 -0.00236 -0.02147 0.00895 -0.00703 0.00055 0.01168
37 38 39
Frequency 3122.71 3124.64 3128.95
1 0.00017 -0.00003 0.00006
2 0.00097 -0.00006 -0.00039
3 -0.00001 -0.00000 -0.00001
4 0.00026 -0.00172 -0.00100
5 -0.00253 0.00038 0.00051
6 -0.00001 0.00010 0.00007
7 -0.01963 -0.02259 0.00228
8 0.03496 0.04531 -0.00384
9 0.00146 0.00164 -0.00016
10 0.00804 -0.02679 0.01566
11 0.01002 -0.04868 0.02321
12 -0.00061 0.00197 -0.00117
13 -0.02784 -0.01579 -0.07019
14 -0.00068 0.00096 0.00131
15 0.00207 0.00114 0.00520
16 -0.00261 0.00139 0.00157
17 0.00134 0.00108 0.00191
18 0.00021 -0.00013 -0.00014
19 0.03355 -0.01382 -0.01560
20 0.05632 -0.02428 -0.02747
21 -0.00246 0.00100 0.00113
22 0.00008 -0.00029 -0.00072
23 0.00038 -0.00024 -0.00040
24 -0.00001 0.00002 0.00005
25 0.00354 0.00213 -0.00066
26 0.00495 0.01129 0.00036
27 -0.00027 -0.00018 0.00005
28 0.22863 0.28735 -0.02494
29 -0.41138 -0.52402 0.04978
30 -0.01664 -0.02089 0.00178
31 -0.07781 0.33408 -0.18053
32 -0.12292 0.55974 -0.29121
33 0.00588 -0.02434 0.01328
34 0.31442 0.16833 0.80599
35 -0.00702 -0.00616 -0.01519
36 -0.02342 -0.01259 -0.06011
37 -0.38039 0.16083 0.18809
38 -0.64995 0.27334 0.31926
39 0.02750 -0.01159 -0.01355
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -204.231 || -0.093 -0.045 0.009
2 -188.730 || 0.043 -0.084 -0.003
3 -172.370 || 0.013 0.000 0.106
4 -118.375 || 0.007 0.000 -0.032
5 67.374 || 0.008 0.001 0.044
6 141.882 || -0.083 -0.004 0.009
7 232.500 || -0.035 -0.003 0.002
8 252.849 || -0.009 0.002 -0.086
9 298.667 || 0.004 0.003 0.040
10 376.536 || -0.090 0.173 0.007
11 419.230 || 0.101 0.035 -0.015
12 433.195 || 0.042 0.050 -0.016
13 468.998 || -0.029 0.002 -0.370
14 555.853 || 0.012 0.008 0.162
15 598.980 || -0.008 0.003 -0.091
16 663.147 || -0.037 0.240 0.006
17 732.829 || 0.023 -0.010 0.180
18 780.566 || 0.672 -0.505 -0.050
19 886.292 || 0.088 0.001 0.898
20 918.242 || 0.051 0.002 0.466
21 921.880 || 0.017 0.001 0.221
22 969.747 || -0.232 -0.397 0.020
23 982.158 || 0.005 0.094 -0.003
24 988.905 || -0.010 0.011 -0.023
25 1080.089 || 0.324 -0.547 -0.034
26 1094.814 || -0.566 0.567 0.053
27 1129.473 || -0.254 -0.551 0.026
28 1165.282 || -0.328 -0.019 0.023
29 1295.192 || -0.128 0.162 0.013
30 1409.185 || 0.180 0.373 -0.013
31 1433.321 || 0.032 -0.076 -0.003
32 1471.308 || 0.701 -0.379 -0.050
33 1570.200 || -0.440 0.856 0.034
34 1592.041 || 1.160 -0.252 -0.087
35 2650.076 || -0.424 0.143 0.032
36 3101.462 || 0.227 0.095 -0.017
37 3122.712 || -0.048 -0.056 0.002
38 3124.638 || 0.070 0.090 -0.004
39 3128.946 || 0.163 0.046 -0.013
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -204.231 || 0.000463 0.011 0.451 0.561
2 -188.730 || 0.000385 0.009 0.376 0.467
3 -172.370 || 0.000498 0.011 0.486 0.604
4 -118.375 || 0.000047 0.001 0.046 0.057
5 67.374 || 0.000085 0.002 0.083 0.104
6 141.882 || 0.000301 0.007 0.294 0.365
7 232.500 || 0.000053 0.001 0.052 0.065
8 252.849 || 0.000322 0.007 0.313 0.390
9 298.667 || 0.000069 0.002 0.067 0.083
10 376.536 || 0.001654 0.038 1.612 2.004
11 419.230 || 0.000505 0.012 0.493 0.612
12 433.195 || 0.000196 0.005 0.191 0.237
13 468.998 || 0.005971 0.138 5.821 7.237
14 555.853 || 0.001145 0.026 1.116 1.387
15 598.980 || 0.000359 0.008 0.350 0.435
16 663.147 || 0.002562 0.059 2.498 3.105
17 732.829 || 0.001435 0.033 1.399 1.739
18 780.566 || 0.030729 0.709 29.956 37.243
19 886.292 || 0.035290 0.814 34.403 42.771
20 918.242 || 0.009538 0.220 9.298 11.560
21 921.880 || 0.002127 0.049 2.073 2.577
22 969.747 || 0.009191 0.212 8.959 11.139
23 982.158 || 0.000385 0.009 0.375 0.467
24 988.905 || 0.000032 0.001 0.031 0.039
25 1080.089 || 0.017593 0.406 17.150 21.322
26 1094.814 || 0.027935 0.644 27.232 33.856
27 1129.473 || 0.015968 0.368 15.566 19.353
28 1165.282 || 0.004701 0.108 4.582 5.697
29 1295.192 || 0.001855 0.043 1.808 2.248
30 1409.185 || 0.007426 0.171 7.239 9.000
31 1433.321 || 0.000295 0.007 0.288 0.358
32 1471.308 || 0.027659 0.638 26.963 33.521
33 1570.200 || 0.040192 0.927 39.181 48.711
34 1592.041 || 0.061408 1.417 59.863 74.425
35 2650.076 || 0.008726 0.201 8.506 10.575
36 3101.462 || 0.002643 0.061 2.577 3.204
37 3122.712 || 0.000234 0.005 0.228 0.283
38 3124.638 || 0.000558 0.013 0.544 0.677
39 3128.946 || 0.001255 0.029 1.223 1.521
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.3589D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 7.64468D+00
2 -2.65859D-01 9.71658D+00
3 -5.18639D-01 1.84195D-02 7.22169D-01
4 -8.49167D+00 -1.88354D-01 5.64727D-01 4.21333D+01
5 -1.61991D+00 -2.36178D+00 1.20888D-01 6.86320D-01 5.24464D+01
6 5.51871D-01 1.22698D-02 -1.11884D+00 -2.36074D+00 -4.08748D-02 1.10902D+01
7 -1.94330D+00 -1.56729D+00 1.66708D-01 -1.23205D+01 -6.43099D+00 5.55197D-01 5.55292D+01
8 -2.78120D-01 1.37606D-01 2.44085D-02 -8.85954D+00 -2.26381D+01 6.70239D-01 -2.22924D+00 5.69698D+01
9 1.54115D-01 1.05684D-01 9.06190D-02 5.78532D-01 5.17732D-01 -4.88781D+00 -3.37299D+00 1.51951D-01 1.10339D+01
10 8.56234D-02 -4.51892D-02 1.00793D-02 -2.46649D+00 -4.35767D+00 2.31712D-01 -2.84854D+01 1.87342D+00 1.76973D+00 5.56153D+01
11 -1.53524D-01 -1.46890D-01 1.25840D-02 -2.51917D+00 1.64677D+00 1.88103D-01 -6.76750D-01 -9.40763D+00 5.21916D-02 1.23091D+00
12 3.66908D-03 1.78367D-03 2.45751D-01 2.39436D-01 3.02965D-01 4.83881D-01 1.81242D+00 -1.42288D-01 -4.97646D+00 -3.31256D+00
13 7.52539D-03 3.90406D-02 -2.53270D-03 8.14470D-02 -5.43200D-03 -2.35947D-02 -2.32542D+00 2.71550D+00 2.13102D-01 -1.44891D+01
14 6.86545D-03 1.46035D-01 -4.60567D-04 -1.81035D-01 -3.09491D+00 1.00110D-02 4.38215D+00 1.81549D+00 -3.33473D-01 6.54322D+00
15 1.06742D-02 4.77453D-04 3.32799D-02 -2.41446D-02 -1.59763D-03 -1.97070D-01 2.24369D-01 -2.19046D-01 6.53706D-01 7.10010D-01
16 6.94164D-02 -3.55976D-02 -8.17877D-03 -1.97189D+00 4.88737D+00 1.85807D-01 -2.17641D+00 -1.50517D+00 1.34991D-01 3.87512D+00
17 3.46530D-02 -2.08345D-01 -5.95174D-03 2.63539D+00 1.43577D+00 -2.01971D-01 -1.21390D+00 -6.77667D-01 8.92727D-02 1.08368D+00
18 -1.03634D-03 3.36640D-03 7.05757D-02 2.10532D-01 -3.44195D-01 4.00964D-01 1.16605D-01 7.75249D-02 -2.77065D-01 -2.22754D-01
19 -1.67972D+00 1.78645D+00 1.36096D-01 -1.22502D+01 6.04189D+00 5.49981D-01 3.25317D+00 4.72082D-01 -1.94481D-01 -1.80017D+00
20 6.16990D-01 1.89715D-01 -4.47240D-02 8.35609D+00 -2.33162D+01 -6.34445D-01 -4.42395D-01 -4.07011D+00 3.25804D-02 8.62110D-01
21 1.23509D-01 -1.22692D-01 7.07631D-02 5.54967D-01 -4.93046D-01 -4.88663D+00 -1.84304D-01 -1.97206D-02 5.53567D-01 1.07283D-01
22 7.75001D-02 1.28779D-01 -1.03564D-02 -9.99024D-02 -1.28790D-01 2.33589D-02 -4.36133D-02 8.44594D-02 7.88537D-03 2.73000D-02
23 -1.04817D-01 -2.87853D-02 1.06344D-02 6.47233D-02 1.45609D-01 -1.68253D-03 5.23804D-04 -1.83145D-01 -2.03200D-03 -1.21149D-01
24 -5.40555D-03 -1.23425D-02 -3.09813D-02 2.03332D-02 1.19040D-02 1.49668D-01 7.65356D-03 3.22255D-04 3.99058D-02 1.18406D-02
25 -6.15241D+00 1.75587D+00 3.12158D-01 -1.44772D+00 6.48541D+00 7.60933D-02 2.30072D-01 2.62830D-01 -1.79007D-02 1.26642D-02
26 5.51560D+00 -4.44719D+01 -4.35440D-01 -3.34174D-01 -8.09287D-01 2.22792D-02 9.15112D-02 -9.25412D-01 7.04532D-03 8.62112D-01
27 3.42812D-01 -1.13681D-01 -1.77430D+00 4.56733D-02 -5.02956D-01 -1.00041D+00 -7.63055D-02 -6.55824D-02 -4.05335D-01 -7.02162D-02
28 4.27665D-01 6.18397D-01 -5.02039D-02 1.52881D+00 -3.83783D+00 -1.96872D-01 -3.34722D+01 3.23368D+01 1.83014D+00 -2.35348D+00
29 1.58315D+00 -8.30977D-01 -1.13800D-01 3.92092D+00 -4.84315D+00 -2.93124D-01 3.22073D+01 -7.47435D+01 -2.37256D+00 9.48082D-01
30 -3.98642D-02 -3.95044D-02 -9.00093D-02 -2.60812D-01 3.05613D-01 -8.51301D-01 1.73072D+00 -2.39439D+00 -9.15161D+00 2.24990D-01
31 1.63963D+00 -3.93336D-01 -9.05146D-02 1.00246D-01 1.03867D+00 9.20128D-02 -1.95605D+00 -6.34005D+00 7.41640D-02 -3.64570D+01
32 7.29625D-01 -2.31080D-01 -5.52223D-02 5.00597D-01 6.93333D-01 -3.70543D-02 -3.72190D-01 5.11497D-01 1.21732D-02 -3.30782D+01
33 -9.22302D-02 2.61274D-02 3.63898D-01 6.45860D-02 -8.78220D-02 1.13745D+00 1.66812D-01 5.58744D-01 -6.87725D-01 1.94980D+00
34 1.77186D+00 -2.94716D-01 -1.41085D-01 6.73258D-01 -2.04405D-01 -5.94341D-03 1.08392D+00 6.98745D-02 5.13663D-02 -3.44909D+00
35 -1.56066D-01 -3.26196D-02 1.01341D-02 -1.58117D-01 -5.52288D-01 1.36658D-02 -1.11975D+00 -1.03385D+00 6.48342D-02 6.04099D+00
36 -1.32940D-01 3.45061D-02 4.30574D-05 -7.64182D-02 4.99881D-03 1.97253D-01 -3.01103D-02 -7.51192D-03 1.45285D+00 2.00372D-01
37 4.12159D-02 -9.09597D-01 -3.95144D-02 1.99448D+00 3.56609D+00 -2.38034D-01 -1.17946D+00 7.32911D-01 1.53630D-01 -6.63624D-01
38 -7.50602D-01 -1.24947D+00 5.96080D-02 -3.65694D+00 -4.40296D+00 2.65879D-01 8.30154D-01 6.09580D-01 -5.54669D-02 1.22762D+00
39 -3.29520D-02 5.84423D-02 -2.87203D-01 -3.08160D-01 -2.67193D-01 -9.76411D-01 1.53403D-01 -2.03337D-02 8.00475D-01 4.11612D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.78177D+01
12 -6.77627D-02 1.17929D+01
13 9.77260D+00 7.16514D-01 5.99431D+01
14 -2.32554D+01 -4.95371D-01 -7.09555D-01 5.35973D+01
15 -7.25571D-01 -4.90515D+00 -3.61526D+00 7.34427D-02 1.10015D+01
16 -1.28831D+00 -2.44826D-01 -1.45873D+01 -7.61883D+00 7.11556D-01 5.05718D+01
17 -4.65568D+00 -8.27580D-02 -1.08344D+01 -2.13535D+01 7.99528D-01 6.57093D+00 4.40218D+01
18 7.22405D-02 5.25251D-01 7.47585D-01 6.04391D-01 -4.83475D+00 -3.02002D+00 -4.89439D-01 1.13326D+01
19 1.12400D+00 1.10843D-01 -2.13247D+00 -3.54541D+00 2.05829D-01 -2.78233D+01 2.63666D-02 1.73892D+00 5.57544D+01
20 -6.90790D-01 -6.37506D-02 -2.46149D+00 1.33286D+00 1.83522D-01 -2.54328D+00 -8.08611D+00 1.87277D-01 2.12390D+00 5.70802D+01
21 -6.68317D-02 -1.86219D-01 2.11270D-01 2.45233D-01 5.71720D-01 1.77693D+00 -1.17214D-03 -4.72640D+00 -3.36148D+00 -1.24965D-01
22 -9.55780D-03 9.86398D-03 2.14778D-01 -9.41134D-02 -2.01656D-02 -3.45190D+00 2.12544D+00 1.60931D-01 -7.74377D-01 1.81562D+00
23 -1.93678D-01 7.78378D-03 1.15039D+00 -1.94036D+00 -8.77874D-02 2.16696D+00 -6.39025D+00 -1.62210D-01 6.09938D-01 -8.10224D-01
24 1.76070D-04 1.74012D-01 -3.10624D-02 1.38970D-03 -3.80570D-02 1.53475D-01 -1.65818D-01 -1.47251D+00 5.72673D-02 -1.38821D-01
25 2.39420D-01 -1.62169D-02 4.39684D-01 -1.71885D-01 -2.03865D-02 3.36523D-01 2.22979D-02 -1.23138D-02 -1.11649D+00 -5.98518D-01
26 -3.73398D-01 -3.86275D-02 3.23926D-01 -1.97559D-01 -4.03006D-03 -6.65502D-01 -8.40734D-02 4.32183D-02 -1.16291D+00 5.68716D-01
27 -5.84520D-03 -3.17371D-01 -2.82797D-03 4.19364D-02 1.09211D-01 -3.41602D-02 -1.51241D-03 9.77672D-03 7.41526D-02 2.34388D-02
28 6.68230D+00 5.50432D-02 -1.14733D-01 -1.39578D+00 8.31040D-02 -6.51817D-01 -8.31859D-01 4.80410D-02 -1.09245D+00 -8.69608D-01
29 2.92784D-01 -5.51548D-02 -5.12808D-01 4.55078D-01 4.51728D-02 -1.14091D+00 2.66563D-03 8.31179D-02 -1.20572D+00 3.50839D-01
30 -5.85577D-01 -9.13710D-01 1.47775D-01 1.03631D-01 1.25728D+00 4.94603D-02 7.42198D-02 -1.49375D-01 1.29233D-01 7.15067D-02
31 -3.34683D+01 1.98561D+00 1.48529D+00 3.22091D+00 -2.30553D-01 -9.75763D-01 7.50057D-02 1.32628D-01 -8.81562D-01 3.93991D-01
32 -7.27630D+01 2.47136D+00 -4.09995D+00 -5.57846D+00 2.98206D-01 5.87490D-01 6.32502D-01 -3.26710D-02 4.92858D-01 2.43104D-01
33 2.53510D+00 -9.80518D+00 -2.81280D-01 -2.51092D-01 -7.66139D-01 1.72109D-01 8.34887D-03 8.91330D-01 1.02155D-01 -2.68845D-02
34 3.31033D-01 1.81402D-01 -9.38212D+01 1.60233D+00 6.29993D+00 -3.79472D+00 5.38820D-01 2.56392D-01 7.06386D-01 -3.03709D-01
35 3.37094D-01 -4.57996D-01 1.64697D+00 -1.56627D+01 -1.37935D-01 -6.22780D+00 7.85579D-01 4.82089D-01 3.42304D-01 -9.46650D-01
36 -6.01244D-02 -9.40637D-01 6.29940D+00 -1.50365D-01 -9.34010D+00 3.04822D-01 -1.55754D-02 -5.14673D-01 3.05822D-02 1.95875D-02
37 7.62478D-01 5.55076D-02 -7.04397D-01 1.15751D+00 9.50592D-02 -2.19073D+00 -6.54289D+00 1.13923D-01 -3.53579D+01 -3.31333D+01
38 4.41505D-01 -8.12052D-02 9.00256D-01 3.90573D-01 -6.75204D-02 4.94401D-02 6.09579D-01 -1.12006D-02 -3.36630D+01 -7.32878D+01
39 -6.58032D-02 1.32873D-01 7.40958D-02 -1.09373D-01 8.74696D-01 2.21772D-01 5.53275D-01 -3.13507D-01 1.83943D+00 2.43048D+00
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.07080D+01
22 5.07993D-02 2.42109D+00
23 -4.40027D-02 -2.12367D+00 5.36776D+00
24 -2.87344D-02 -1.45797D-01 1.62891D-01 5.98731D-01
25 7.53427D-02 3.51875D-01 -1.76841D-01 -8.19027D-03 3.92467D+01
26 9.64835D-02 1.23987D-01 6.38450D-01 -3.08978D-02 -3.14130D+01 2.52069D+02
27 -1.35641D-02 2.47003D-04 2.37164D-03 4.23643D-01 -2.07341D+00 2.44389D+00 1.17883D+01
28 1.07263D-01 6.02292D-01 -6.19355D-02 -1.38945D-03 -1.26485D+00 7.20849D-01 9.41163D-02 1.19108D+02
29 7.70216D-02 -5.96510D-01 7.57331D-01 4.81685D-02 -5.91963D-01 -1.42800D+00 5.00352D-02 -1.19474D+02 2.73611D+02
30 8.86567D-01 -2.11986D-02 7.48312D-03 3.54372D-01 5.99231D-03 -1.30985D-01 -1.43090D-01 -6.58693D+00 8.82583D+00 2.78614D+01
31 6.82192D-02 -1.11604D-01 5.34540D-01 4.91926D-02 -4.81122D-01 -1.29902D+00 2.32385D-02 -1.44573D+00 -2.01303D+00 -1.81424D-01
32 -4.73441D-02 -6.30278D-01 7.08410D-01 6.14102D-02 5.65838D-01 -7.03424D-01 -2.84626D-02 1.66704D+00 -3.65514D+00 -5.94382D-02
33 3.95361D-01 3.38915D-02 -5.99997D-02 3.45915D-01 -9.52849D-02 -1.54407D-03 -8.00011D-01 -9.23848D-02 6.36384D-02 -2.40019D+00
34 -1.77854D-02 -1.48108D+00 6.14352D-01 1.05443D-01 7.12885D-01 -2.59756D-01 2.77450D-02 2.56130D-01 -2.33445D+00 1.23008D-01
35 -4.18165D-02 1.82651D-01 1.88074D-01 4.57339D-03 1.42812D+00 2.18365D+00 -7.71340D-02 4.45160D+00 1.64890D-01 -2.16180D-01
36 9.76159D-01 9.59384D-02 -3.14244D-02 -2.71900D-01 -6.25241D-03 6.75062D-02 6.14036D-01 1.96006D-01 2.00980D-01 2.31281D+00
37 1.86152D+00 1.83869D-01 -1.16909D+00 -1.32373D-02 -3.01408D-01 3.50847D+00 2.15754D-01 2.15060D+00 9.39975D-01 1.37633D-02
38 2.45492D+00 -3.84225D-01 -1.40914D+00 3.03709D-02 -3.67479D-01 8.84495D-01 -3.80962D-04 -1.19418D+00 2.34988D+00 1.26964D-01
39 -9.49263D+00 5.39729D-03 6.26162D-02 -1.47369D-01 1.67019D-01 -1.80344D-01 1.62091D+00 3.17477D-02 -1.03097D-01 1.57559D+00
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 1.28901D+02
32 1.24236D+02 2.63055D+02
33 -7.12153D+00 -9.27940D+00 3.06575D+01
34 -3.08594D+00 -2.63549D+00 -2.46001D-03 3.39368D+02
35 -8.55933D-02 -4.19878D-01 -2.01273D-02 -5.00820D+00 5.38212D+01
36 2.83382D-02 1.52820D-01 -3.03005D+00 -2.32798D+01 3.65574D-01 2.83184D+01
37 1.02115D+00 -1.12756D-01 1.29214D-01 1.73001D+00 -2.79298D+00 2.73129D-02 1.25559D+02
38 -7.23809D-01 2.00083D+00 1.40778D-03 1.26068D+00 2.23792D+00 -7.49793D-02 1.25915D+02 2.68869D+02
39 1.48906D-01 -3.10057D-02 1.97151D+00 -3.96752D-02 1.30091D-01 1.57491D+00 -7.13033D+00 -9.21287D+00 2.67105D+01
center of mass
--------------
x = 0.02626194 y = -0.11708095 z = -0.03479958
moments of inertia (a.u.)
------------------
1017.361730383481 615.439967544372 126.155947190081
615.439967544372 1680.460587373863 -47.060770537074
126.155947190081 -47.060770537074 2678.771557051468
Rotational Constants
--------------------
A= 0.093881 cm-1 ( 0.135071 K)
B= 0.029408 cm-1 ( 0.042311 K)
C= 0.022393 cm-1 ( 0.032218 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 56.647 kcal/mol ( 0.090273 au)
Thermal correction to Energy = 60.762 kcal/mol ( 0.096831 au)
Thermal correction to Enthalpy = 61.355 kcal/mol ( 0.097775 au)
Total Entropy = 82.294 cal/mol-K
- Translational = 40.786 cal/mol-K (mol. weight = 143.9800)
- Rotational = 29.633 cal/mol-K (symmetry # = 1)
- Vibrational = 11.874 cal/mol-K
Cv (constant volume heat capacity) = 25.801 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 19.842 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 0.00
1 -0.00889 0.08418 0.01648 0.00337 -0.00795 0.00417
2 0.03332 0.00537 0.12734 -0.00361 0.00079 0.00286
3 -0.00009 0.00018 -0.00010 0.00889 -0.15580 -0.00193
4 -0.00980 0.08426 0.01848 0.00195 -0.00229 0.00025
5 0.05999 0.00275 0.06912 -0.00134 0.00024 0.00114
6 -0.00002 0.00004 0.00001 -0.00902 -0.08052 -0.05515
7 -0.02788 0.08603 0.05797 0.00335 0.00173 -0.00479
8 0.07088 0.00169 0.04536 -0.00040 0.00003 0.00042
9 0.00002 -0.00002 0.00009 0.03019 -0.03202 -0.13776
10 -0.02739 0.08597 0.05691 0.00210 0.00605 -0.00764
11 0.09181 -0.00037 -0.00033 0.00138 -0.00040 -0.00092
12 0.00008 -0.00012 0.00018 0.01298 0.02584 -0.17538
13 -0.00916 0.08418 0.01712 -0.00053 0.00650 -0.00559
14 0.10224 -0.00139 -0.02309 0.00228 -0.00061 -0.00161
15 0.00008 -0.00017 0.00019 -0.04284 0.03662 -0.13229
16 0.00871 0.08243 -0.02189 -0.00191 0.00252 -0.00061
17 0.09120 -0.00031 0.00101 0.00137 -0.00037 -0.00094
18 0.00004 -0.00010 0.00011 -0.08137 -0.01210 -0.05013
19 0.00865 0.08245 -0.02179 -0.00070 -0.00187 0.00234
20 0.07027 0.00175 0.04669 -0.00043 0.00004 0.00044
21 -0.00001 0.00000 0.00002 -0.06529 -0.07040 -0.01101
22 0.03181 0.08016 -0.07231 -0.00524 0.00305 0.00201
23 0.10385 -0.00155 -0.02660 0.00254 -0.00059 -0.00188
24 0.00005 -0.00016 0.00012 -0.15167 -0.00004 0.00553
25 -0.02905 0.08616 0.06048 0.00580 -0.00665 0.00071
26 0.03035 0.00566 0.13381 -0.00387 0.00084 0.00307
27 -0.00008 0.00018 -0.00008 0.06409 -0.14382 -0.06567
28 -0.04220 0.08743 0.08922 0.00539 0.00149 -0.00647
29 0.06309 0.00245 0.06236 -0.00104 0.00019 0.00090
30 0.00002 0.00001 0.00009 0.07372 -0.03936 -0.17235
31 -0.04141 0.08734 0.08752 0.00319 0.00913 -0.01152
32 0.10013 -0.00118 -0.01848 0.00209 -0.00057 -0.00146
33 0.00011 -0.00017 0.00024 0.04347 0.06310 -0.23919
34 -0.00875 0.08413 0.01622 -0.00150 0.00983 -0.00778
35 0.11847 -0.00298 -0.05852 0.00365 -0.00095 -0.00263
36 0.00012 -0.00025 0.00026 -0.05629 0.08145 -0.16134
37 0.02277 0.08106 -0.05262 -0.00182 -0.00489 0.00619
38 0.06215 0.00254 0.06441 -0.00110 0.00022 0.00093
39 -0.00005 0.00005 -0.00004 -0.09620 -0.10721 0.05277
7 8 9 10 11 12
P.Frequency 208.57 235.05 273.54 361.63 398.29 430.71
1 0.00313 -0.05383 -0.00107 -0.10795 -0.04272 0.05270
2 0.00347 0.09501 0.00229 -0.04330 0.02637 -0.02707
3 0.07402 0.00081 0.01994 0.00747 0.00324 -0.00420
4 -0.01040 -0.03312 -0.00453 -0.02985 -0.00350 0.00672
5 -0.00124 -0.03599 0.00021 0.08065 -0.01458 0.10437
6 -0.11792 0.00808 -0.04254 0.00338 0.00058 -0.00015
7 -0.00477 -0.02129 -0.01077 0.06762 -0.05750 -0.02941
8 -0.00145 -0.04041 -0.00038 0.04177 0.02129 0.11730
9 -0.05267 0.00791 -0.14414 -0.00352 0.00480 0.00248
10 0.00188 -0.02370 -0.00066 0.09078 -0.05196 -0.03951
11 -0.00169 -0.04328 -0.00163 -0.02529 0.06798 0.02431
12 0.03505 0.00075 -0.01190 -0.00671 0.00355 0.00264
13 0.00371 -0.02832 0.01013 0.07448 0.03031 -0.09576
14 -0.00166 -0.04484 -0.00194 -0.03559 0.09115 -0.02156
15 0.05795 -0.00442 0.14230 -0.00721 -0.00220 0.00717
16 -0.00406 -0.02092 0.00732 0.00859 0.09729 -0.05908
17 -0.00151 -0.04677 -0.00165 0.00653 0.02879 -0.04854
18 -0.04921 0.00025 0.10780 -0.00186 -0.00633 0.00403
19 -0.01437 -0.03414 0.00430 -0.00702 0.08115 -0.05722
20 -0.00144 -0.04878 -0.00056 0.07775 0.01713 0.05480
21 -0.17733 0.00705 0.07507 0.00031 -0.00616 0.00377
22 0.00683 0.10696 -0.00100 0.02433 0.00754 0.05473
23 -0.00002 0.00449 -0.00001 -0.01035 -0.10551 -0.05931
24 0.03723 -0.00760 -0.06186 -0.00122 -0.00089 -0.00388
25 0.00588 0.02164 -0.00562 -0.19555 -0.02506 -0.04005
26 0.00404 0.10372 0.00218 -0.05489 0.03108 -0.03442
27 0.05828 -0.00378 -0.04961 0.02271 -0.00465 0.01188
28 -0.00442 -0.02204 -0.01664 0.14982 -0.09127 -0.01543
29 -0.00113 -0.03521 0.00064 0.08803 0.00990 0.12082
30 -0.05180 0.01150 -0.24725 -0.01158 0.00756 0.00312
31 0.00649 -0.01570 -0.00100 0.13493 -0.08287 0.00011
32 -0.00167 -0.04513 -0.00183 -0.04628 0.09439 -0.00116
33 0.09573 -0.00103 -0.02602 -0.01088 0.00545 -0.00196
34 0.01029 -0.02406 0.01635 0.08034 0.03463 -0.09412
35 -0.00245 -0.05681 -0.00190 -0.07159 0.17945 -0.02421
36 0.14420 -0.01126 0.22147 -0.00904 -0.00272 0.00742
37 -0.02091 -0.04072 0.00646 -0.02528 0.11763 -0.15602
38 -0.00124 -0.03984 -0.00028 0.08126 -0.01189 0.10904
39 -0.26514 0.00905 0.10785 -0.00009 -0.00903 0.00992
13 14 15 16 17 18
P.Frequency 549.08 562.45 585.92 663.03 731.04 780.11
1 0.00196 0.00115 -0.00056 -0.01973 0.00026 -0.04824
2 -0.00053 -0.00078 0.00009 -0.00762 -0.00023 0.00033
3 0.02297 0.01862 -0.00696 0.00157 -0.00119 0.00365
4 -0.00610 0.00129 0.01404 0.03742 0.00928 0.12216
5 0.00159 0.00092 -0.00023 -0.03669 -0.00033 -0.00917
6 -0.07479 0.01305 0.18309 -0.00642 0.13301 -0.00798
7 -0.00343 0.00786 -0.00370 0.08790 -0.00694 0.00691
8 0.00056 0.00111 -0.00052 -0.01553 -0.00092 0.10542
9 -0.04123 0.08707 -0.05603 -0.00530 -0.11042 -0.00309
10 0.01016 -0.00578 -0.00144 0.09780 0.00878 -0.00249
11 -0.00064 0.00051 0.00078 0.15377 0.00216 0.02575
12 0.13508 -0.09262 -0.02608 -0.00763 0.09670 0.00299
13 -0.00379 0.00179 0.00656 -0.04481 -0.00803 -0.09829
14 -0.00016 -0.00086 0.00067 0.06883 0.00122 -0.04266
15 -0.05924 0.03530 0.09095 0.00378 -0.10681 0.00697
16 -0.00803 0.00497 -0.01318 -0.07464 0.00742 0.06214
17 -0.00002 -0.00045 0.00038 0.03008 0.00142 -0.11441
18 -0.09495 0.08097 -0.16635 0.00412 0.12363 -0.00476
19 0.00547 -0.00636 -0.00224 -0.07962 -0.00864 0.09443
20 0.00114 0.00012 -0.00063 -0.10688 -0.00115 -0.06562
21 0.08482 -0.07001 -0.02231 0.00778 -0.08456 -0.00811
22 0.00082 -0.00059 0.00088 0.01078 0.00008 -0.02170
23 -0.00045 0.00033 -0.00026 -0.02503 -0.00062 0.03409
24 0.00451 -0.01152 0.00962 -0.00073 -0.00403 0.00176
25 -0.04413 -0.05862 -0.01331 -0.02179 -0.00908 -0.00342
26 -0.00050 -0.00071 -0.00017 -0.00782 -0.00019 0.01131
27 -0.57941 -0.75549 -0.15863 0.00714 -0.11331 -0.00118
28 -0.00317 0.01135 -0.01151 0.02268 -0.00775 -0.00735
29 0.00160 0.00092 -0.00055 -0.04729 -0.00054 0.09727
30 -0.06361 0.13906 -0.16268 0.00260 -0.13166 0.00532
31 0.01284 -0.00838 -0.00361 0.07716 0.01073 0.11305
32 -0.00011 -0.00110 0.00133 0.16825 0.00335 -0.04317
33 0.18209 -0.16687 -0.04420 -0.00777 0.15254 -0.01282
34 -0.00350 0.00155 0.01633 -0.04336 -0.00998 -0.09751
35 0.00048 -0.00210 0.00093 -0.00246 -0.00110 -0.00502
36 -0.05747 0.03129 0.22240 0.00733 -0.13127 0.00043
37 0.01539 -0.00663 -0.00085 -0.06936 -0.01719 0.07745
38 0.00157 -0.00008 -0.00083 -0.11448 -0.00156 -0.05495
39 0.23231 -0.07891 -0.00875 0.00993 -0.21259 -0.00196
19 20 21 22 23 24
P.Frequency 865.36 893.28 923.47 961.30 983.33 986.92
1 0.00065 0.00024 0.00061 0.02571 -0.00395 0.00003
2 0.00034 0.00057 0.00007 0.02022 -0.00838 -0.00055
3 -0.00211 -0.00013 0.00210 -0.00182 0.00035 -0.00126
4 -0.00087 0.00060 -0.00323 0.02361 0.00449 -0.00157
5 -0.00009 0.00042 -0.00043 0.02147 -0.01187 -0.00162
6 0.00569 -0.00992 -0.01953 -0.00204 0.00026 -0.00339
7 0.00148 0.00751 0.00375 -0.01723 -0.07994 -0.01185
8 -0.00127 0.00063 0.00061 0.02701 0.14452 0.01386
9 0.01925 0.09852 0.04332 -0.00044 0.01094 -0.04199
10 0.00502 0.00010 0.00248 -0.01377 -0.00632 0.00633
11 -0.00011 -0.00046 -0.00005 -0.02237 -0.02048 -0.00272
12 0.06315 0.00873 0.02717 0.00011 -0.00839 0.09065
13 0.00527 -0.00668 -0.00112 0.06123 0.13578 0.01042
14 0.00063 -0.00012 0.00020 0.00047 -0.01207 -0.00159
15 0.06600 -0.08586 0.02335 -0.00345 -0.00569 -0.04444
16 -0.00015 0.00255 -0.00156 0.00811 -0.01766 -0.00231
17 0.00083 -0.00224 0.00111 -0.01724 0.03847 0.00600
18 0.00305 0.02353 -0.02253 -0.00101 0.00154 -0.00138
19 -0.00740 -0.00200 0.00746 -0.03300 -0.06268 -0.00503
20 -0.00003 -0.00158 -0.00086 -0.07731 -0.11478 -0.01050
21 -0.08771 -0.03100 0.08879 0.00386 0.00329 0.01086
22 0.00012 -0.00043 -0.00006 -0.00547 -0.00041 0.00005
23 -0.00029 0.00047 -0.00011 0.00666 0.00093 -0.00009
24 -0.00080 -0.00285 0.00013 0.00053 0.00005 -0.00071
25 -0.00639 -0.01386 -0.00416 -0.85197 0.33345 0.03012
26 -0.00158 -0.00221 -0.00009 -0.10461 0.04440 0.00361
27 0.04645 0.03601 -0.05310 0.06326 -0.02668 0.02257
28 -0.02027 -0.04787 -0.02543 -0.10071 -0.05666 0.01592
29 -0.00149 0.00059 0.00342 -0.01550 0.17124 0.01367
30 -0.27250 -0.65268 -0.43026 0.02069 -0.03753 0.36447
31 -0.03215 -0.00957 -0.01433 -0.07458 0.06462 -0.04077
32 -0.00010 0.00211 -0.00318 0.01695 -0.04640 -0.01030
33 -0.43720 -0.06436 -0.27142 0.01227 0.06528 -0.74530
34 -0.04013 0.03999 -0.02377 0.06744 0.14236 0.04258
35 0.00323 0.00611 0.00059 0.13463 -0.07552 -0.01083
36 -0.54457 0.54148 -0.27822 -0.01209 -0.04789 0.37477
37 0.03428 0.01368 -0.04196 -0.01082 -0.03090 -0.00267
38 -0.00034 -0.00114 -0.00586 -0.09439 -0.14334 -0.01658
39 0.47586 0.19495 -0.71177 -0.00971 0.01097 -0.07493
25 26 27 28 29 30
P.Frequency 1072.20 1092.47 1125.97 1163.43 1206.77 1407.63
1 -0.00063 0.02532 0.01973 0.00375 0.00993 0.00361
2 -0.00138 0.00598 -0.00187 0.00115 0.00410 0.00524
3 0.00008 -0.00192 -0.00153 -0.00031 -0.00071 -0.00027
4 -0.00090 -0.13266 -0.16027 -0.03113 -0.01690 0.02488
5 -0.00832 -0.02683 0.01794 0.00377 -0.06656 -0.17365
6 0.00004 0.01012 0.01221 0.00213 0.00125 -0.00195
7 -0.05300 -0.06255 0.03168 0.02679 -0.04483 -0.01293
8 -0.02758 0.03183 0.01048 0.00399 -0.00864 0.04363
9 0.00422 0.00496 -0.00302 -0.00216 0.00345 0.00080
10 0.03467 0.07967 0.01960 -0.04925 -0.01248 -0.00826
11 0.10442 0.07175 0.01708 0.03800 0.00933 0.05782
12 -0.00163 -0.00720 -0.00152 0.00411 0.00061 0.00067
13 0.08170 -0.02780 -0.00578 0.01370 -0.02593 0.02964
14 -0.03454 -0.06219 0.03951 -0.02031 0.04660 -0.10288
15 -0.00569 0.00189 0.00024 -0.00081 0.00175 -0.00226
16 0.04470 -0.01003 0.08467 0.01832 0.05899 -0.06519
17 -0.13041 0.00717 -0.11855 -0.01195 0.05114 0.00744
18 -0.00362 0.00059 -0.00650 -0.00159 -0.00447 0.00483
19 -0.02605 0.05663 -0.03872 0.02231 0.02067 -0.00577
20 0.04219 0.01606 -0.04483 -0.02448 -0.02429 0.09560
21 0.00324 -0.00499 0.00263 -0.00163 -0.00144 0.00053
22 -0.00747 0.00081 -0.00741 -0.00221 -0.00190 0.00356
23 0.01650 -0.00084 0.01346 0.00275 -0.00244 -0.00046
24 0.00051 -0.00004 0.00063 0.00016 0.00014 -0.00023
25 0.05544 -0.14179 0.09361 -0.05801 -0.16985 -0.09625
26 0.01208 -0.01934 0.00547 -0.00426 -0.00961 -0.01876
27 -0.00567 0.01120 -0.00651 0.00408 0.01227 0.00739
28 -0.34706 -0.19484 0.29095 0.45325 0.27594 0.24812
29 -0.18459 -0.02967 0.16241 0.24061 0.15966 0.19644
30 0.02063 0.01169 -0.01398 -0.02893 -0.02219 -0.01671
31 -0.11334 0.27380 0.08271 -0.51533 0.41167 -0.00576
32 0.20226 -0.03694 -0.01136 0.32139 -0.24379 0.07174
33 -0.00062 -0.00696 -0.00707 0.03152 -0.02726 -0.00017
34 0.09197 -0.03074 0.00787 0.00424 -0.02862 0.04317
35 -0.15483 -0.33240 0.43820 -0.50386 -0.31873 0.36861
36 -0.01020 0.00372 0.00215 0.00075 0.00370 -0.00301
37 -0.37386 0.41411 -0.02464 0.06471 -0.49403 0.02088
38 0.24204 -0.19189 -0.06902 -0.05479 0.27680 0.08928
39 0.01655 -0.02128 0.00413 -0.00388 0.03748 -0.00220
31 32 33 34 35 36
P.Frequency 1426.46 1471.43 1569.75 1593.09 2643.66 3094.50
1 -0.00181 0.00136 -0.00192 -0.00058 0.00437 0.00098
2 0.00148 0.00211 -0.00227 0.00025 -0.03024 0.00016
3 0.00012 -0.00009 0.00014 0.00002 -0.00034 -0.00007
4 0.05404 -0.06133 -0.00136 0.06721 -0.00000 0.00310
5 0.05799 -0.00701 0.12133 0.01195 -0.00195 0.00153
6 -0.00408 0.00461 0.00013 -0.00505 -0.00001 -0.00022
7 -0.12237 -0.03332 -0.02876 -0.13587 0.00091 0.02578
8 -0.08100 0.04394 -0.07857 -0.04028 -0.00225 -0.04289
9 0.00925 0.00242 0.00223 0.01017 -0.00005 -0.00192
10 0.03193 0.12644 -0.04943 0.12982 0.00043 -0.03180
11 0.01363 -0.07051 0.09684 -0.03140 -0.00176 -0.05299
12 -0.00253 -0.00942 0.00366 -0.00976 -0.00000 0.00239
13 0.05326 -0.04069 0.00926 -0.06476 -0.00033 -0.03233
14 0.08365 0.00222 -0.16152 -0.02612 -0.00020 0.00238
15 -0.00393 0.00310 -0.00076 0.00474 0.00004 0.00239
16 -0.13254 -0.06407 0.01089 0.11471 -0.00101 -0.00083
17 -0.09762 0.03933 0.08254 0.04412 -0.00018 0.00241
18 0.01025 0.00493 -0.00082 -0.00855 0.00007 0.00007
19 0.06209 0.13229 0.05078 -0.10989 -0.00042 0.00990
20 0.00490 -0.05811 -0.07706 0.02631 0.00390 0.01747
21 -0.00490 -0.00977 -0.00383 0.00815 0.00004 -0.00074
22 0.00164 0.00043 -0.00021 -0.00093 0.00005 -0.00058
23 0.00248 -0.00235 -0.00001 -0.00070 0.00045 0.00066
24 -0.00011 -0.00004 0.00003 0.00008 -0.00002 0.00005
25 0.00123 -0.00003 0.05009 0.00478 -0.13759 0.00315
26 -0.00012 0.00573 0.01063 -0.00445 0.97068 -0.02194
27 0.00077 -0.00095 -0.00359 -0.00038 0.01066 -0.00014
28 0.29972 -0.09065 0.11131 0.14246 -0.00366 -0.26556
29 0.14664 0.02393 -0.00316 0.11743 0.00849 0.46945
30 -0.02081 0.00906 -0.00838 -0.00840 -0.00000 0.01937
31 0.14459 -0.31713 0.10939 -0.12764 0.00341 0.34845
32 -0.04412 0.19603 0.00866 0.12779 0.01094 0.57884
33 -0.01250 0.02107 -0.00815 0.00833 -0.00062 -0.02584
34 0.06222 -0.04585 0.01964 -0.06857 0.00374 0.32313
35 0.01622 0.18423 0.23285 0.05367 0.00884 -0.01351
36 -0.00460 0.00351 -0.00116 0.00614 -0.00009 -0.02412
37 0.13107 -0.31091 -0.11954 0.08493 -0.00109 -0.10867
38 -0.03185 0.20163 0.01918 -0.09422 -0.02633 -0.18220
39 -0.01092 0.02079 0.00874 -0.00555 0.00037 0.00779
37 38 39
P.Frequency 3121.74 3127.59 3134.28
1 -0.00011 0.00031 0.00037
2 0.00007 0.00103 -0.00103
3 0.00001 -0.00003 -0.00003
4 0.00180 0.00035 -0.00104
5 0.00009 -0.00287 0.00153
6 -0.00013 -0.00001 0.00009
7 0.02665 -0.01511 0.00376
8 -0.05185 0.02758 -0.00555
9 -0.00196 0.00113 -0.00026
10 0.02525 0.00879 0.00931
11 0.04557 0.01157 0.01293
12 -0.00185 -0.00068 -0.00069
13 0.00239 -0.05124 -0.05842
14 -0.00049 -0.00023 0.00161
15 -0.00015 0.00380 0.00433
16 -0.00117 -0.00157 0.00255
17 -0.00056 0.00196 0.00156
18 0.00009 0.00013 -0.00020
19 0.01113 0.02831 -0.02717
20 0.01985 0.04647 -0.04703
21 -0.00079 -0.00208 0.00195
22 -0.00000 -0.00004 -0.00064
23 0.00016 0.00033 -0.00048
24 -0.00001 0.00001 0.00005
25 0.00046 0.00202 -0.00062
26 -0.00697 -0.01162 0.01501
27 -0.00010 -0.00017 0.00012
28 -0.32290 0.17879 -0.03765
29 0.60157 -0.33481 0.07470
30 0.02360 -0.01329 0.00278
31 -0.31074 -0.09671 -0.10500
32 -0.53313 -0.15096 -0.16363
33 0.02283 0.00732 0.00776
34 -0.01914 0.58204 0.67693
35 -0.00145 -0.00847 -0.01027
36 0.00142 -0.04336 -0.05029
37 -0.13047 -0.31179 0.32220
38 -0.21797 -0.54400 0.54962
39 0.00932 0.02271 -0.02348
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.021 -0.090 -0.000
2 -0.000 || -0.118 0.041 0.009
3 -0.000 || 0.006 -0.028 0.003
4 -0.000 || 0.002 -0.000 -0.088
5 0.000 || 0.007 -0.002 -0.020
6 0.000 || -0.019 0.001 -0.017
7 208.572 || -0.005 0.002 -0.122
8 235.050 || -0.049 0.018 -0.003
9 273.543 || 0.002 0.006 -0.001
10 361.632 || -0.139 0.110 0.012
11 398.295 || 0.075 0.133 -0.008
12 430.709 || -0.006 0.009 0.003
13 549.083 || -0.003 0.007 -0.066
14 562.445 || 0.024 0.002 0.360
15 585.919 || -0.008 0.003 -0.083
16 663.027 || -0.033 0.236 0.010
17 731.038 || 0.021 -0.010 0.169
18 780.114 || 0.668 -0.509 -0.051
19 865.359 || -0.040 0.006 -0.442
20 893.279 || 0.011 0.003 0.054
21 923.474 || 0.100 -0.004 0.953
22 961.301 || 0.290 0.325 -0.018
23 983.333 || -0.004 0.139 -0.002
24 986.917 || -0.017 0.014 -0.024
25 1072.205 || 0.499 -0.654 -0.055
26 1092.473 || -0.420 0.274 0.044
27 1125.967 || -0.120 -0.665 0.014
28 1163.434 || -0.302 -0.080 0.023
29 1206.767 || -0.029 0.189 0.007
30 1407.626 || 0.148 0.383 -0.010
31 1426.465 || 0.259 -0.102 -0.019
32 1471.429 || -0.731 0.378 0.052
33 1569.748 || -0.476 0.861 0.037
34 1593.095 || 1.128 -0.218 -0.084
35 2643.657 || -0.423 0.139 0.032
36 3094.503 || 0.235 0.107 -0.018
37 3121.743 || -0.019 -0.067 0.000
38 3127.587 || 0.036 -0.029 -0.004
39 3134.284 || 0.165 0.072 -0.013
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000374 0.009 0.365 0.453
2 -0.000 || 0.000681 0.016 0.664 0.825
3 -0.000 || 0.000037 0.001 0.036 0.045
4 -0.000 || 0.000332 0.008 0.324 0.403
5 0.000 || 0.000019 0.000 0.018 0.023
6 0.000 || 0.000029 0.001 0.029 0.036
7 208.572 || 0.000643 0.015 0.627 0.779
8 235.050 || 0.000118 0.003 0.115 0.143
9 273.543 || 0.000002 0.000 0.002 0.002
10 361.632 || 0.001368 0.032 1.334 1.658
11 398.295 || 0.001017 0.023 0.991 1.232
12 430.709 || 0.000006 0.000 0.006 0.007
13 549.083 || 0.000193 0.004 0.188 0.234
14 562.445 || 0.005649 0.130 5.507 6.847
15 585.919 || 0.000305 0.007 0.297 0.369
16 663.027 || 0.002458 0.057 2.396 2.979
17 731.038 || 0.001262 0.029 1.230 1.529
18 780.114 || 0.030655 0.707 29.884 37.154
19 865.359 || 0.008546 0.197 8.331 10.358
20 893.279 || 0.000133 0.003 0.129 0.161
21 923.474 || 0.039790 0.918 38.790 48.225
22 961.301 || 0.008238 0.190 8.031 9.984
23 983.333 || 0.000843 0.019 0.822 1.022
24 986.917 || 0.000046 0.001 0.045 0.056
25 1072.205 || 0.029497 0.681 28.755 35.750
26 1092.473 || 0.010977 0.253 10.700 13.303
27 1125.967 || 0.019779 0.456 19.281 23.971
28 1163.434 || 0.004255 0.098 4.148 5.157
29 1206.767 || 0.001593 0.037 1.553 1.930
30 1407.626 || 0.007323 0.169 7.139 8.876
31 1426.465 || 0.003367 0.078 3.282 4.081
32 1471.429 || 0.029451 0.679 28.710 35.694
33 1569.748 || 0.042047 0.970 40.990 50.960
34 1593.095 || 0.057514 1.327 56.068 69.706
35 2643.657 || 0.008617 0.199 8.400 10.443
36 3094.503 || 0.002908 0.067 2.835 3.524
37 3121.743 || 0.000211 0.005 0.206 0.256
38 3127.587 || 0.000092 0.002 0.090 0.112
39 3134.284 || 0.001415 0.033 1.380 1.715
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 12814.1s wall: 15892.4s
NWChem Input Module
-------------------
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 04:44:27 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
processor grid : 2 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.843 0.960 0.960
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
3: Cl valence charge: 7.0000 lmax= 2
comment : Troullier-Martins pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
semicore corrections included : 1.300 (radius) 0.279 (charge)
cutoff = 1.340 1.450 1.450
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
S : 1 C : 6 Cl : 1 H : 5
number of electrons: spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
number of orbitals : spin up= 21 ( 21 per task) down= 21 ( 21 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
reciprocal: b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
lattice: a= 26.870 b= 26.870 c= 26.870
alpha= 60.000 beta= 60.000 gamma= 60.000
omega= 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Jul 28 04:45:14 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.6256470091E+02 -0.10065E-07 0.14936E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Jul 28 04:45:29 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 21.00000 down= 21.00000 (real space)
total energy : -0.6256470091E+02 ( -0.48127E+01/ion)
total orbital energy: -0.1929817031E+02 ( -0.91896E+00/electron)
hartree energy : 0.2140016663E+03 ( 0.10191E+02/electron)
exc-corr energy : -0.1759583344E+02 ( -0.83790E+00/electron)
ion-ion energy : 0.1656767401E+03 ( 0.12744E+02/ion)
kinetic (planewave) : 0.3633159713E+02 ( 0.17301E+01/electron)
V_local (planewave) : -0.4656263220E+03 ( -0.22173E+02/electron)
V_nl (planewave) : 0.4647450932E+01 ( 0.22131E+00/electron)
V_Coul (planewave) : 0.4280033326E+03 ( 0.20381E+02/electron)
V_xc. (planewave) : -0.2265422905E+02 ( -0.10788E+01/electron)
Virial Coefficient : -0.1531167684E+01
orbital energies:
-0.2076886E+00 ( -5.652eV)
-0.2344759E+00 ( -6.380eV)
-0.2767550E+00 ( -7.531eV)
-0.2788773E+00 ( -7.589eV)
-0.3155031E+00 ( -8.585eV)
-0.3182021E+00 ( -8.659eV)
-0.3354668E+00 ( -9.129eV)
-0.3563836E+00 ( -9.698eV)
-0.3734493E+00 ( -10.162eV)
-0.3966749E+00 ( -10.794eV)
-0.4011827E+00 ( -10.917eV)
-0.4262278E+00 ( -11.598eV)
-0.4462367E+00 ( -12.143eV)
-0.4836407E+00 ( -13.161eV)
-0.5492959E+00 ( -14.947eV)
-0.5653343E+00 ( -15.384eV)
-0.6553425E+00 ( -17.833eV)
-0.6831834E+00 ( -18.591eV)
-0.7308146E+00 ( -19.887eV)
-0.7851187E+00 ( -21.364eV)
-0.8292312E+00 ( -22.565eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-pbe-C6Cl1H5S1-75637.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.emovecs
orbital 1 current e=-0.434E-01 (error=0.892E-06) iterations 121( 73 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.616E-01 (error=0.936E-06) iterations 121( 77 preconditioned, Ep,Sp= 20.0 200.0)
orbital 1 current e=-0.617E-01 (error=0.987E-07) iterations 97( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.590E-01 (error=0.135E-05) iterations 121( 93 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.590E-01 (error=0.958E-07) iterations 35( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.434E-01 (error=0.710E-06) iterations 121( 93 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e=-0.434E-01 (error=0.955E-07) iterations 21( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.273E-01 (error=0.746E-06) iterations 121( 79 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e=-0.273E-01 (error=0.995E-07) iterations 55( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.165E-01 (error=0.846E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e=-0.173E-01 (error=0.968E-07) iterations 72( 16 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.125E-02 (error=0.214E-04) iterations 121( 120 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.851E-04 (error=0.817E-06) iterations 121( 15 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e=-0.959E-04 (error=0.991E-07) iterations 43( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.286E-02 (error=0.450E-06) iterations 121( 69 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.285E-02 (error=0.918E-07) iterations 20( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.182E-01 (error=0.376E-04) iterations 121( 119 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.174E-01 (error=0.112E-04) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.161E-01 (error=0.118E-04) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.153E-01 (error=0.292E-05) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.151E-01 (error=0.284E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.1507702E-01 ( 0.410eV)
0.2854699E-02 ( 0.078eV)
-0.9591392E-04 ( -0.003eV)
-0.1728419E-01 ( -0.470eV)
-0.2728253E-01 ( -0.742eV)
-0.4342467E-01 ( -1.182eV)
-0.5901113E-01 ( -1.606eV)
-0.6172744E-01 ( -1.680eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.emovecs
Total PSPW energy : -0.6256470091E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.2179, 0.3681, -0.0488 )
spin down ( 0.2179, 0.3681, -0.0488 )
total ( 0.2179, 0.3681, -0.0488 )
ionic ( 0.2155, 0.3872, -0.0486 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0970, 0.8044, 0.0085 ) au
|mu| = 0.8103 au, 2.0594 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
== Timing ==
cputime in seconds
prologue : 0.441312E+02
main loop : 0.631152E+03
epilogue : 0.217821E+01
total : 0.677461E+03
cputime/step: 0.126230E+03 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.677463E+03 0.135493E+03 100.0 %
i/o time : 0.431599E+02 0.863198E+01 6.4 %
FFTs : 0.209216E+03 0.418432E+02 30.9 %
dot products : 0.479221E+02 0.958443E+01 7.1 %
geodesic : 0.851187E+00 0.170237E+00 0.1 %
fmf_dgemm : 0.892530E+00 0.178506E+00 0.1 %
m_diagonalize : 0.406263E-03 0.812527E-04 0.0 %
exchange correlation : 0.301602E+01 0.603203E+00 0.4 %
local pseudopotentials : 0.221073E+01 0.442147E+00 0.3 %
non-local pseudopotentials : 0.325229E+03 0.650459E+02 48.0 %
structure factors : 0.555867E+02 0.111173E+02 8.2 %
phase factors : 0.591278E-04 0.118256E-04 0.0 %
masking and packing : 0.297773E+02 0.595546E+01 4.4 %
queue fft : 0.558624E+01 0.111725E+01 0.8 %
queue fft (serial) : 0.224912E+01 0.449824E+00 0.3 %
queue fft (message passing): 0.315591E+01 0.631183E+00 0.5 %
non-local psp FFM : 0.138430E+03 0.276861E+02 20.4 %
non-local psp FMF : 0.881710E+02 0.176342E+02 13.0 %
non-local psp FFM A : 0.741383E+02 0.148277E+02 10.9 %
non-local psp FFM B : 0.359827E+02 0.719654E+01 5.3 %
>>> JOB COMPLETED AT Fri Jul 28 04:55:45 2017 <<<
Task times cpu: 634.8s wall: 677.5s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 04:55:45 2017 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.movecs
number of processors used: 2
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 21 spin down= 21 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 33.040601015090942
>>> JOB COMPLETED AT Fri Jul 28 04:56:18 2017 <<<
Task times cpu: 15.1s wall: 33.1s
NWChem Input Module
-------------------
>>>> PSPW Parallel Module - pspw_dplot <<<<
****************************************************
* *
* pspw DPLOT *
* *
* [ Generates density and orbital grids ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.00 08/22/01 *
* *
****************************************************
>>> JOB STARTED AT Fri Jul 28 04:56:18 2017 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-pbe-C6Cl1H5S1-75637.emovecs
number of processors used: 2
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 8 spin down= 8 ( Fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 19.000 19.000 0.000 >
a2=< 19.000 0.000 19.000 >
a3=< 0.000 19.000 19.000 >
b1=< 0.165 0.165 -0.165 >
b2=< 0.165 -0.165 0.165 >
b3=< -0.165 0.165 0.165 >
volume : 13718.0
density cutoff=100.000 fft=100x100x100( 282860 waves 141430 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 57867 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 19.122768163681030
>>> JOB COMPLETED AT Fri Jul 28 04:56:37 2017 <<<
Task times cpu: 12.8s wall: 19.1s
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: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 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 305 19
current total bytes 0 0
maximum total bytes 731445312 139945912
maximum total K-bytes 731446 139946
maximum total M-bytes 732 140
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, 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: 20192.8s wall: 24212.5s
# MYMACHINENAME: Eric Bylaska - we16124.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.