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=44101
bylaska@archive.emsl.pnl.gov:chemdb2/10/19/nwchemarrows.out-552609-2017-9-7-11:38:35
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 76940 ########################
#
# NWChemJobId: 59b1771649db98c41c4b6f87
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Sep 7 09:42:44 2017
# - adding tag osmiles:CO:osmiles to input deck.
#
# - pubchem_synonyms = ['methanol', 'methyl alcohol', 'wood alcohol', 'carbinol', 'Wood spirit', 'Wood naphtha', 'Methylol', 'Methyl hydroxide', 'Pyroxylic spirit', '67-56-1', 'Colonial Spirit', 'Columbian Spirit', 'Monohydroxymethane', 'Methylalkohol',
#
# - queue_number = 76940
# - mformula = C1H4O1
# - name = CO
# - smiles = CO
# - csmiles = CO
# - InChI = InChI=1S/CH4O/c1-2/h2H,1H3
# - InChIKey = OKKJLVBELUTLKV-UHFFFAOYSA-N
# - pubchem_cid = 887
# - pubchem_smiles = CO
# - pubchem_iupac = methanol
# - pubchem_synonym0 = methanol
# - theory = pspw
# - pspw4 = True
# - paw = False
# - xc = lda
# - basis = default
# - basisHZ = default
# - theory_property = pspw
# - property_pspw4 = True
# - property_paw = False
# - xc_property = lda
# - 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
#
#
#
#
# O ___________ H
#
#
#
#
#
# /
# /
# /
# /
# /
# /
# |
# /
# /
# /
# /
# H ____________________
# |\__
# | \__
# | \_
# | \__
# | \__
# | \__
# |
# |
# |
# | H
# |
# |
# |
#
#
#
#
#
# H
#
#
#
#
#
title "swnc: ovb theory=pspw xc=lda formula=C1H4O1 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:CO:osmiles
echo
start pspw-lda-C1H4O1-76940
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.665651 0.026359 -0.020101
O 0.758045 0.049341 -0.037647
H -1.065589 0.174899 0.986879
H -1.065604 -0.905527 -0.429553
H -0.999119 0.849343 -0.647853
H 1.087266 -0.667661 0.509307
end
nwpw
cutoff 50.0
mult 1
xc vosko
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-lda-C1H4O1-76940.emovecs
orbital 1 lumo-restricted.cube
end
end
task pspw pspw_dplot
######################### END NWCHEM INPUT DECK - NWJOB 76940 ########################
================================================================================
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 = arrow6
program = /home/bylaska/bin/nwchem
date = Thu Sep 7 10:22:02 2017
compiled = Thu_Mar_02_15:15:38_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29081
ga revision = 10752
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = pspw-lda-C1H4O1-76940.
data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovb theory=pspw xc=lda formula=C1H4O1 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 C 6.0000 -0.66717367 0.02614033 -0.01993422
2 O 8.0000 0.75652233 0.04912233 -0.03748022
3 H 1.0000 -1.06711167 0.17468033 0.98704578
4 H 1.0000 -1.06712667 -0.90574567 -0.42938622
5 H 1.0000 -1.00064167 0.84912433 -0.64768622
6 H 1.0000 1.08574333 -0.66787967 0.50947378
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.2567129953
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 1.42399
2 Stretch 1 3 1.09363
3 Stretch 1 4 1.09363
4 Stretch 1 5 1.08746
5 Stretch 2 6 0.96002
6 Bend 1 2 6 108.89211
7 Bend 2 1 3 112.01048
8 Bend 2 1 4 112.01043
9 Bend 2 1 5 106.69384
10 Bend 3 1 4 109.07037
11 Bend 3 1 5 108.45717
12 Bend 4 1 5 108.45717
13 Torsion 3 1 2 6 61.45991
14 Torsion 4 1 2 6 -61.46424
15 Torsion 5 1 2 6 179.99785
XYZ format geometry
-------------------
6
geometry
C -0.66717367 0.02614033 -0.01993422
O 0.75652233 0.04912233 -0.03748022
H -1.06711167 0.17468033 0.98704578
H -1.06712667 -0.90574567 -0.42938622
H -1.00064167 0.84912433 -0.64768622
H 1.08574333 -0.66787967 0.50947378
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.69095 | 1.42399
3 H | 1 C | 2.06666 | 1.09363
4 H | 1 C | 2.06666 | 1.09363
5 H | 1 C | 2.05501 | 1.08746
6 H | 2 O | 1.81417 | 0.96002
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 112.01
2 O | 1 C | 4 H | 112.01
2 O | 1 C | 5 H | 106.69
3 H | 1 C | 4 H | 109.07
3 H | 1 C | 5 H | 108.46
4 H | 1 C | 5 H | 108.46
1 C | 2 O | 6 H | 108.89
------------------------------------------------------------------------------
number of included internuclear angles: 7
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=pspw xc=lda formula=C1H4O1 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
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 C 6.0000 -0.66717367 0.02614033 -0.01993422
2 O 8.0000 0.75652233 0.04912233 -0.03748022
3 H 1.0000 -1.06711167 0.17468033 0.98704578
4 H 1.0000 -1.06712667 -0.90574567 -0.42938622
5 H 1.0000 -1.00064167 0.84912433 -0.64768622
6 H 1.0000 1.08574333 -0.66787967 0.50947378
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.2567129953
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 Sep 7 10:22:03 2017 <<<
================ input data ========================
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 O
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.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-lda-C1H4O1-76940.movecs
- spin, nalpha, nbeta: 1 7 0
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
Warning - Gram-Schmidt being performed on psi: 7.0000000000000000 4.8798882529643279 7.0000000000000018 2.1201117470356721
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 1090 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 450 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 Sep 7 10:22:09 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.2235416590E+02 -0.39313E+00 0.29227E+01
- 10 steepest descent iterations performed
20 -0.2331104158E+02 -0.62303E-02 0.45386E-01
30 -0.2332267931E+02 -0.76123E-04 0.31911E-03
40 -0.2332281101E+02 -0.64757E-06 0.20401E-05
50 -0.2332281183E+02 -0.78518E-07 0.29203E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:22:12 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2332281183E+02 ( -0.38871E+01/ion)
total orbital energy: -0.6888547505E+01 ( -0.98408E+00/electron)
hartree energy : 0.4366013902E+02 ( 0.62372E+01/electron)
exc-corr energy : -0.6377693212E+01 ( -0.91110E+00/electron)
ion-ion energy : 0.2525349680E+02 ( 0.42089E+01/ion)
kinetic (planewave) : 0.1544319105E+02 ( 0.22062E+01/electron)
V_local (planewave) : -0.1008605489E+03 ( -0.14409E+02/electron)
V_nl (planewave) : -0.4413965572E+00 ( -0.63057E-01/electron)
V_Coul (planewave) : 0.8732027803E+02 ( 0.12474E+02/electron)
V_xc. (planewave) : -0.8350071106E+01 ( -0.11929E+01/electron)
Virial Coefficient : -0.1446057261E+01
orbital energies:
-0.2223055E+00 ( -6.049eV)
-0.3020142E+00 ( -8.218eV)
-0.3896095E+00 ( -10.602eV)
-0.3933772E+00 ( -10.704eV)
-0.4702393E+00 ( -12.796eV)
-0.6314309E+00 ( -17.182eV)
-0.1035297E+01 ( -28.172eV)
Total PSPW energy : -0.2332281183E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0060, 0.0031, -0.0027 )
spin down ( -0.0060, 0.0031, -0.0027 )
total ( -0.0060, 0.0031, -0.0027 )
ionic ( -0.0241, -0.0203, 0.0155 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.2531, -0.3274, 0.2544 ) au
|mu| = 0.4858 au, 1.2346 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.518580E+01
main loop : 0.409272E+01
epilogue : 0.936821E-01
total : 0.937220E+01
cputime/step: 0.332742E-01 ( 123 evalulations, 44 linesearches)
Time spent doing total step percent
total time : 0.940386E+01 0.764542E-01 100.0 %
i/o time : 0.358673E+01 0.291604E-01 38.1 %
FFTs : 0.120675E+01 0.981099E-02 12.8 %
dot products : 0.166867E+00 0.135664E-02 1.8 %
geodesic : 0.235850E+00 0.191748E-02 2.5 %
fmf_dgemm : 0.102150E+00 0.830485E-03 1.1 %
m_diagonalize : 0.574754E-02 0.467279E-04 0.1 %
exchange correlation : 0.372839E+00 0.303121E-02 4.0 %
local pseudopotentials : 0.130172E-01 0.105831E-03 0.1 %
non-local pseudopotentials : 0.159773E+00 0.129897E-02 1.7 %
structure factors : 0.704698E-02 0.572925E-04 0.1 %
phase factors : 0.238409E-04 0.193828E-06 0.0 %
masking and packing : 0.411486E+00 0.334542E-02 4.4 %
queue fft : 0.119663E+01 0.972867E-02 12.7 %
queue fft (serial) : 0.302295E+00 0.245768E-02 3.2 %
queue fft (message passing): 0.879841E+00 0.715318E-02 9.4 %
non-local psp FFM : 0.827418E-01 0.672698E-03 0.9 %
non-local psp FMF : 0.641987E-01 0.521941E-03 0.7 %
non-local psp FFM A : 0.336737E-02 0.273770E-04 0.0 %
non-local psp FFM B : 0.179107E-01 0.145616E-03 0.2 %
>>> JOB COMPLETED AT Thu Sep 7 10:22:13 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 Sep 7 10:22:13 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.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-lda-C1H4O1-76940.movecs
new_filename: pspw-lda-C1H4O1-76940.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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 3180 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 1280 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 Sep 7 10:22:38 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2392467385E+02 -0.25483E-03 0.68095E-01
20 -0.2392518986E+02 -0.54344E-05 0.26432E-04
30 -0.2392520162E+02 -0.10948E-06 0.14165E-06
40 -0.2392520170E+02 -0.71493E-07 0.86670E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:22:44 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2392520170E+02 ( -0.39875E+01/ion)
total orbital energy: -0.6666431428E+01 ( -0.95235E+00/electron)
hartree energy : 0.4453095607E+02 ( 0.63616E+01/electron)
exc-corr energy : -0.6521784463E+01 ( -0.93168E+00/electron)
ion-ion energy : 0.2525349680E+02 ( 0.42089E+01/ion)
kinetic (planewave) : 0.1725298534E+02 ( 0.24647E+01/electron)
V_local (planewave) : -0.1029227793E+03 ( -0.14703E+02/electron)
V_nl (planewave) : -0.1518076162E+01 ( -0.21687E+00/electron)
V_Coul (planewave) : 0.8906191214E+02 ( 0.12723E+02/electron)
V_xc. (planewave) : -0.8540473464E+01 ( -0.12201E+01/electron)
Virial Coefficient : -0.1386392922E+01
orbital energies:
-0.2345548E+00 ( -6.383eV)
-0.2962416E+00 ( -8.061eV)
-0.3857598E+00 ( -10.497eV)
-0.3953677E+00 ( -10.759eV)
-0.4651433E+00 ( -12.657eV)
-0.6199585E+00 ( -16.870eV)
-0.9361900E+00 ( -25.475eV)
Total PSPW energy : -0.2392520170E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0009, 0.0101, -0.0077 )
spin down ( 0.0009, 0.0101, -0.0077 )
total ( 0.0009, 0.0101, -0.0077 )
ionic ( -0.0241, -0.0203, 0.0155 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3502, -0.4264, 0.3252 ) au
|mu| = 0.6405 au, 1.6279 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.255676E+02
main loop : 0.562837E+01
epilogue : 0.206158E+00
total : 0.314021E+02
cputime/step: 0.792728E-01 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.314353E+02 0.442750E+00 100.0 %
i/o time : 0.851566E+01 0.119939E+00 27.1 %
FFTs : 0.221421E+01 0.311861E-01 7.0 %
dot products : 0.175823E+00 0.247638E-02 0.6 %
geodesic : 0.300628E+00 0.423419E-02 1.0 %
fmf_dgemm : 0.210793E+00 0.296891E-02 0.7 %
m_diagonalize : 0.391744E-02 0.551752E-04 0.0 %
exchange correlation : 0.629603E+00 0.886765E-02 2.0 %
local pseudopotentials : 0.370243E-01 0.521468E-03 0.1 %
non-local pseudopotentials : 0.281710E+00 0.396775E-02 0.9 %
structure factors : 0.103766E-01 0.146150E-03 0.0 %
phase factors : 0.309944E-04 0.436541E-06 0.0 %
masking and packing : 0.409981E+00 0.577438E-02 1.3 %
queue fft : 0.163517E+01 0.230306E-01 5.2 %
queue fft (serial) : 0.533697E+00 0.751685E-02 1.7 %
queue fft (message passing): 0.107872E+01 0.151933E-01 3.4 %
non-local psp FFM : 0.137919E+00 0.194252E-02 0.4 %
non-local psp FMF : 0.130239E+00 0.183435E-02 0.4 %
non-local psp FFM A : 0.476352E-02 0.670918E-04 0.0 %
non-local psp FFM B : 0.232012E-01 0.326778E-03 0.1 %
>>> JOB COMPLETED AT Thu Sep 7 10:22:44 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 Sep 7 10:22:44 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.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-lda-C1H4O1-76940.movecs
new_filename: pspw-lda-C1H4O1-76940.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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 6010 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 2346 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 Sep 7 10:23:19 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2394808319E+02 -0.74995E-06 0.36657E-03
20 -0.2394808454E+02 -0.74268E-07 0.55030E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:23:24 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2394808454E+02 ( -0.39913E+01/ion)
total orbital energy: -0.6661864848E+01 ( -0.95169E+00/electron)
hartree energy : 0.4455994206E+02 ( 0.63657E+01/electron)
exc-corr energy : -0.6526576076E+01 ( -0.93237E+00/electron)
ion-ion energy : 0.2525349680E+02 ( 0.42089E+01/ion)
kinetic (planewave) : 0.1732790866E+02 ( 0.24754E+01/electron)
V_local (planewave) : -0.1029950946E+03 ( -0.14714E+02/electron)
V_nl (planewave) : -0.1567761421E+01 ( -0.22397E+00/electron)
V_Coul (planewave) : 0.8911988412E+02 ( 0.12731E+02/electron)
V_xc. (planewave) : -0.8546801641E+01 ( -0.12210E+01/electron)
Virial Coefficient : -0.1384458677E+01
orbital energies:
-0.2351605E+00 ( -6.399eV)
-0.2960969E+00 ( -8.057eV)
-0.3858971E+00 ( -10.501eV)
-0.3956641E+00 ( -10.767eV)
-0.4650966E+00 ( -12.656eV)
-0.6193988E+00 ( -16.855eV)
-0.9336184E+00 ( -25.405eV)
Total PSPW energy : -0.2394808454E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0010, 0.0102, -0.0078 )
spin down ( 0.0010, 0.0102, -0.0078 )
total ( 0.0010, 0.0102, -0.0078 )
ionic ( -0.0241, -0.0203, 0.0155 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3523, -0.4276, 0.3263 ) au
|mu| = 0.6430 au, 1.6342 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.348884E+02
main loop : 0.542730E+01
epilogue : 0.347336E+00
total : 0.406630E+02
cputime/step: 0.146684E+00 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.406965E+02 0.109990E+01 100.0 %
i/o time : 0.162324E+02 0.438714E+00 39.9 %
FFTs : 0.240736E+01 0.650637E-01 5.9 %
dot products : 0.137543E+00 0.371737E-02 0.3 %
geodesic : 0.239937E+00 0.648478E-02 0.6 %
fmf_dgemm : 0.189161E+00 0.511247E-02 0.5 %
m_diagonalize : 0.226735E-02 0.612798E-04 0.0 %
exchange correlation : 0.633760E+00 0.171286E-01 1.6 %
local pseudopotentials : 0.709419E-01 0.191735E-02 0.2 %
non-local pseudopotentials : 0.226147E+00 0.611207E-02 0.6 %
structure factors : 0.107286E-01 0.289961E-03 0.0 %
phase factors : 0.369539E-04 0.998754E-06 0.0 %
masking and packing : 0.305820E+00 0.826541E-02 0.8 %
queue fft : 0.130208E+01 0.351914E-01 3.2 %
queue fft (serial) : 0.540705E+00 0.146136E-01 1.3 %
queue fft (message passing): 0.736167E+00 0.198964E-01 1.8 %
non-local psp FFM : 0.113342E+00 0.306331E-02 0.3 %
non-local psp FMF : 0.100334E+00 0.271173E-02 0.2 %
non-local psp FFM A : 0.521525E-02 0.140953E-03 0.0 %
non-local psp FFM B : 0.253747E-01 0.685802E-03 0.1 %
>>> JOB COMPLETED AT Thu Sep 7 10:23:25 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 Sep 7 10:23:25 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:C.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp
pseudopotential is not correctly formatted:O.vpp
Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.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-lda-C1H4O1-76940.movecs
new_filename: pspw-lda-C1H4O1-76940.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
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 Sep 7 10:24:07 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2395971045E+02 -0.30680E-06 0.26060E-03
20 -0.2395971103E+02 -0.88468E-07 0.11342E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:24:14 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2395971103E+02 ( -0.39933E+01/ion)
total orbital energy: -0.6659320308E+01 ( -0.95133E+00/electron)
hartree energy : 0.4457526939E+02 ( 0.63679E+01/electron)
exc-corr energy : -0.6530167621E+01 ( -0.93288E+00/electron)
ion-ion energy : 0.2525349680E+02 ( 0.42089E+01/ion)
kinetic (planewave) : 0.1736400120E+02 ( 0.24806E+01/electron)
V_local (planewave) : -0.1030327668E+03 ( -0.14719E+02/electron)
V_nl (planewave) : -0.1589544041E+01 ( -0.22708E+00/electron)
V_Coul (planewave) : 0.8915053877E+02 ( 0.12736E+02/electron)
V_xc. (planewave) : -0.8551549489E+01 ( -0.12216E+01/electron)
Virial Coefficient : -0.1383513007E+01
orbital energies:
-0.2354149E+00 ( -6.406eV)
-0.2961139E+00 ( -8.058eV)
-0.3859320E+00 ( -10.502eV)
-0.3957057E+00 ( -10.768eV)
-0.4651563E+00 ( -12.658eV)
-0.6192255E+00 ( -16.850eV)
-0.9321119E+00 ( -25.364eV)
Total PSPW energy : -0.2395971103E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( 0.0012, 0.0104, -0.0079 )
spin down ( 0.0012, 0.0104, -0.0079 )
total ( 0.0012, 0.0104, -0.0079 )
ionic ( -0.0241, -0.0203, 0.0155 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3543, -0.4294, 0.3276 ) au
|mu| = 0.6459 au, 1.6417 Debye
Translation force removed: ( -0.00034 -0.00189 0.00145)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.012569 0.001323 -0.001026 )
2 O ( -0.009288 -0.002562 0.001972 )
3 H ( 0.000480 0.001918 -0.002571 )
4 H ( 0.000462 0.002978 -0.001184 )
5 H ( 0.000882 0.000811 -0.000628 )
6 H ( -0.002959 0.006844 -0.005231 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.190603E-01
|F|/nion = 0.317671E-02
max|Fatom|= 0.126804E-01 ( 0.652eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.417755E+02
main loop : 0.775044E+01
epilogue : 0.461318E+00
total : 0.499873E+02
cputime/step: 0.227954E+00 ( 34 evalulations, 14 linesearches)
Time spent doing total step percent
total time : 0.500199E+02 0.147117E+01 100.0 %
i/o time : 0.216812E+02 0.637682E+00 43.3 %
FFTs : 0.337289E+01 0.992026E-01 6.7 %
dot products : 0.500576E+00 0.147228E-01 1.0 %
geodesic : 0.327047E+00 0.961902E-02 0.7 %
fmf_dgemm : 0.265511E+00 0.780915E-02 0.5 %
m_diagonalize : 0.191235E-02 0.562455E-04 0.0 %
exchange correlation : 0.795998E+00 0.234117E-01 1.6 %
local pseudopotentials : 0.231271E+00 0.680208E-02 0.5 %
non-local pseudopotentials : 0.615518E+00 0.181035E-01 1.2 %
structure factors : 0.160849E-01 0.473085E-03 0.0 %
phase factors : 0.407686E-04 0.119908E-05 0.0 %
masking and packing : 0.407452E+00 0.119839E-01 0.8 %
queue fft : 0.162806E+01 0.478841E-01 3.3 %
queue fft (serial) : 0.643111E+00 0.189150E-01 1.3 %
queue fft (message passing): 0.945574E+00 0.278110E-01 1.9 %
non-local psp FFM : 0.443333E+00 0.130392E-01 0.9 %
non-local psp FMF : 0.147019E+00 0.432409E-02 0.3 %
non-local psp FFM A : 0.809463E-02 0.238077E-03 0.0 %
non-local psp FFM B : 0.375254E-01 0.110369E-02 0.1 %
>>> JOB COMPLETED AT Thu Sep 7 10:24:15 2017 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -23.95971103 0.0D+00 0.01293 0.00385 0.00000 0.00000 132.7
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 1.42399 0.01293
2 Stretch 1 3 1.09363 0.00107
3 Stretch 1 4 1.09363 0.00106
4 Stretch 1 5 1.08746 0.00145
5 Stretch 2 6 0.96002 0.00703
6 Bend 1 2 6 108.89211 0.00090
7 Bend 2 1 3 112.01048 -0.00021
8 Bend 2 1 4 112.01043 -0.00023
9 Bend 2 1 5 106.69384 0.00017
10 Bend 3 1 4 109.07037 0.00005
11 Bend 3 1 5 108.45717 0.00012
12 Bend 4 1 5 108.45717 0.00012
13 Torsion 3 1 2 6 61.45991 -0.00013
14 Torsion 4 1 2 6 -61.46424 0.00013
15 Torsion 5 1 2 6 179.99785 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 Sep 7 10:24:15 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 Sep 7 10:24:36 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2395994681E+02 -0.29252E-04 0.19065E-02
20 -0.2396001365E+02 -0.11553E-05 0.31166E-05
30 -0.2396001729E+02 -0.93952E-07 0.79334E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:24:49 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2396001729E+02 ( -0.39933E+01/ion)
total orbital energy: -0.6691701800E+01 ( -0.95596E+00/electron)
hartree energy : 0.4477762237E+02 ( 0.63968E+01/electron)
exc-corr energy : -0.6546766657E+01 ( -0.93525E+00/electron)
ion-ion energy : 0.2548263796E+02 ( 0.42471E+01/ion)
kinetic (planewave) : 0.1743453133E+02 ( 0.24906E+01/electron)
V_local (planewave) : -0.1034986723E+03 ( -0.14786E+02/electron)
V_nl (planewave) : -0.1609369980E+01 ( -0.22991E+00/electron)
V_Coul (planewave) : 0.8955524474E+02 ( 0.12794E+02/electron)
V_xc. (planewave) : -0.8573435570E+01 ( -0.12248E+01/electron)
Virial Coefficient : -0.1383818852E+01
orbital energies:
-0.2352319E+00 ( -6.401eV)
-0.2957266E+00 ( -8.047eV)
-0.3879424E+00 ( -10.557eV)
-0.3979908E+00 ( -10.830eV)
-0.4691283E+00 ( -12.766eV)
-0.6198536E+00 ( -16.867eV)
-0.9399774E+00 ( -25.578eV)
Total PSPW energy : -0.2396001729E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0042, 0.0099, -0.0076 )
spin down ( -0.0042, 0.0099, -0.0076 )
total ( -0.0042, 0.0099, -0.0076 )
ionic ( -0.0282, -0.0207, 0.0158 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3357, -0.4292, 0.3274 ) au
|mu| = 0.6357 au, 1.6156 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.205351E+02
main loop : 0.139911E+02
epilogue : 0.457058E+00
total : 0.349833E+02
cputime/step: 0.205752E+00 ( 68 evalulations, 30 linesearches)
Time spent doing total step percent
total time : 0.350162E+02 0.514945E+00 100.0 %
i/o time : 0.840095E+00 0.123543E-01 2.4 %
FFTs : 0.624345E+01 0.918155E-01 17.8 %
dot products : 0.344772E+00 0.507018E-02 1.0 %
geodesic : 0.703275E+00 0.103423E-01 2.0 %
fmf_dgemm : 0.561754E+00 0.826108E-02 1.6 %
m_diagonalize : 0.406621E-02 0.597972E-04 0.0 %
exchange correlation : 0.159608E+01 0.234718E-01 4.6 %
local pseudopotentials : 0.968399E-01 0.142412E-02 0.3 %
non-local pseudopotentials : 0.592682E+00 0.871591E-02 1.7 %
structure factors : 0.294402E-01 0.432944E-03 0.1 %
phase factors : 0.391006E-04 0.575010E-06 0.0 %
masking and packing : 0.797741E+00 0.117315E-01 2.3 %
queue fft : 0.327227E+01 0.481217E-01 9.3 %
queue fft (serial) : 0.129114E+01 0.189873E-01 3.7 %
queue fft (message passing): 0.190166E+01 0.279656E-01 5.4 %
non-local psp FFM : 0.263995E+00 0.388229E-02 0.8 %
non-local psp FMF : 0.294457E+00 0.433025E-02 0.8 %
non-local psp FFM A : 0.160639E-01 0.236234E-03 0.0 %
non-local psp FFM B : 0.756004E-01 0.111177E-02 0.2 %
>>> JOB COMPLETED AT Thu Sep 7 10:24:50 2017 <<<
Line search:
step= 1.00 grad=-6.3D-04 hess= 3.2D-04 energy= -23.960017 mode=accept
new step= 1.00 predicted energy= -23.960017
--------
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 C 6.0000 -0.65917735 0.02417953 -0.01846767
2 O 8.0000 0.74566910 0.04971639 -0.03788863
3 H 1.0000 -1.05955345 0.17308139 0.98649456
4 H 1.0000 -1.05968554 -0.90563469 -0.42773040
5 H 1.0000 -0.99270602 0.84530933 -0.64479024
6 H 1.0000 1.06566525 -0.66120996 0.50441505
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.6431055724
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0680131965 -0.0106686821 0.0084544244
****************************************************
* *
* 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 Sep 7 10:24:50 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 Sep 7 10:25:11 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2396001733E+02 -0.40889E-07 0.10893E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:25:12 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2396001733E+02 ( -0.39933E+01/ion)
total orbital energy: -0.6691704781E+01 ( -0.95596E+00/electron)
hartree energy : 0.4477761930E+02 ( 0.63968E+01/electron)
exc-corr energy : -0.6546766239E+01 ( -0.93525E+00/electron)
ion-ion energy : 0.2548263796E+02 ( 0.42471E+01/ion)
kinetic (planewave) : 0.1743452939E+02 ( 0.24906E+01/electron)
V_local (planewave) : -0.1034986685E+03 ( -0.14786E+02/electron)
V_nl (planewave) : -0.1609369225E+01 ( -0.22991E+00/electron)
V_Coul (planewave) : 0.8955523860E+02 ( 0.12794E+02/electron)
V_xc. (planewave) : -0.8573435021E+01 ( -0.12248E+01/electron)
Virial Coefficient : -0.1383819066E+01
orbital energies:
-0.2352319E+00 ( -6.401eV)
-0.2957268E+00 ( -8.047eV)
-0.3879427E+00 ( -10.557eV)
-0.3979910E+00 ( -10.830eV)
-0.4691285E+00 ( -12.766eV)
-0.6198539E+00 ( -16.867eV)
-0.9399776E+00 ( -25.578eV)
Total PSPW energy : -0.2396001733E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0042, 0.0099, -0.0076 )
spin down ( -0.0042, 0.0099, -0.0076 )
total ( -0.0042, 0.0099, -0.0076 )
ionic ( -0.0282, -0.0207, 0.0158 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3357, -0.4292, 0.3274 ) au
|mu| = 0.6357 au, 1.6156 Debye
Translation force removed: ( 0.00021 0.00026 -0.00018)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.003537 0.000472 -0.000370 )
2 O ( -0.002345 -0.000114 0.000101 )
3 H ( -0.001194 -0.000112 0.000233 )
4 H ( -0.001177 -0.000267 0.000029 )
5 H ( -0.001434 -0.000339 0.000246 )
6 H ( 0.001336 -0.001199 0.000900 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.525479E-02
|F|/nion = 0.875798E-03
max|Fatom|= 0.358792E-02 ( 0.184eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.205259E+02
main loop : 0.139475E+01
epilogue : 0.458408E+00
total : 0.223790E+02
cputime/step: 0.278949E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.224116E+02 0.448232E+01 100.0 %
i/o time : 0.841070E+00 0.168214E+00 3.8 %
FFTs : 0.531936E+00 0.106387E+00 2.4 %
dot products : 0.456646E-01 0.913292E-02 0.2 %
geodesic : 0.225174E-01 0.450349E-02 0.1 %
fmf_dgemm : 0.198367E-01 0.396733E-02 0.1 %
m_diagonalize : 0.244856E-03 0.489712E-04 0.0 %
exchange correlation : 0.117228E+00 0.234456E-01 0.5 %
local pseudopotentials : 0.231404E+00 0.462808E-01 1.0 %
non-local pseudopotentials : 0.497644E-01 0.995288E-02 0.2 %
structure factors : 0.391765E-02 0.783530E-03 0.0 %
phase factors : 0.421991E-04 0.843982E-05 0.0 %
masking and packing : 0.734926E-01 0.146985E-01 0.3 %
queue fft : 0.239906E+00 0.479811E-01 1.1 %
queue fft (serial) : 0.945352E-01 0.189070E-01 0.4 %
queue fft (message passing): 0.139465E+00 0.278929E-01 0.6 %
non-local psp FFM : 0.175538E-01 0.351076E-02 0.1 %
non-local psp FMF : 0.215335E-01 0.430670E-02 0.1 %
non-local psp FFM A : 0.114272E-02 0.228543E-03 0.0 %
non-local psp FFM B : 0.510645E-02 0.102129E-02 0.0 %
>>> JOB COMPLETED AT Thu Sep 7 10:25:13 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -23.96001733 -3.1D-04 0.00161 0.00064 0.01309 0.03786 190.3
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 1.40521 0.00059
2 Stretch 1 3 1.09198 -0.00042
3 Stretch 1 4 1.09200 -0.00042
4 Stretch 1 5 1.08525 -0.00028
5 Stretch 2 6 0.94969 -0.00161
6 Bend 1 2 6 108.38284 -0.00103
7 Bend 2 1 3 112.13542 -0.00042
8 Bend 2 1 4 112.14583 -0.00042
9 Bend 2 1 5 106.59002 -0.00072
10 Bend 3 1 4 109.05949 0.00045
11 Bend 3 1 5 108.37747 0.00058
12 Bend 4 1 5 108.37519 0.00058
13 Torsion 3 1 2 6 61.55179 -0.00002
14 Torsion 4 1 2 6 -61.55260 0.00002
15 Torsion 5 1 2 6 179.99806 -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 Sep 7 10:25:13 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 Sep 7 10:25:33 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2396005107E+02 -0.17079E-05 0.59743E-04
20 -0.2396005509E+02 -0.67335E-07 0.19361E-06
30 -0.2396005514E+02 -0.50351E-07 0.81888E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:25:43 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2396005514E+02 ( -0.39933E+01/ion)
total orbital energy: -0.6692368106E+01 ( -0.95605E+00/electron)
hartree energy : 0.4477905893E+02 ( 0.63970E+01/electron)
exc-corr energy : -0.6546654833E+01 ( -0.93524E+00/electron)
ion-ion energy : 0.2548473724E+02 ( 0.42475E+01/ion)
kinetic (planewave) : 0.1743602032E+02 ( 0.24909E+01/electron)
V_local (planewave) : -0.1035025866E+03 ( -0.14786E+02/electron)
V_nl (planewave) : -0.1610630161E+01 ( -0.23009E+00/electron)
V_Coul (planewave) : 0.8955811787E+02 ( 0.12794E+02/electron)
V_xc. (planewave) : -0.8573289500E+01 ( -0.12248E+01/electron)
Virial Coefficient : -0.1383824289E+01
orbital energies:
-0.2352305E+00 ( -6.401eV)
-0.2949116E+00 ( -8.025eV)
-0.3883411E+00 ( -10.567eV)
-0.3976881E+00 ( -10.822eV)
-0.4697538E+00 ( -12.783eV)
-0.6200546E+00 ( -16.873eV)
-0.9402043E+00 ( -25.584eV)
Total PSPW energy : -0.2396005514E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0038, 0.0089, -0.0068 )
spin down ( -0.0038, 0.0089, -0.0068 )
total ( -0.0038, 0.0089, -0.0068 )
ionic ( -0.0274, -0.0217, 0.0166 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3297, -0.4286, 0.3269 ) au
|mu| = 0.6319 au, 1.6060 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.205273E+02
main loop : 0.991753E+01
epilogue : 0.453434E+00
total : 0.308983E+02
cputime/step: 0.206615E+00 ( 48 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.309306E+02 0.644388E+00 100.0 %
i/o time : 0.836987E+00 0.174372E-01 2.7 %
FFTs : 0.439719E+01 0.916082E-01 14.2 %
dot products : 0.242744E+00 0.505717E-02 0.8 %
geodesic : 0.478240E+00 0.996334E-02 1.5 %
fmf_dgemm : 0.387367E+00 0.807015E-02 1.3 %
m_diagonalize : 0.291180E-02 0.606624E-04 0.0 %
exchange correlation : 0.112648E+01 0.234682E-01 3.6 %
local pseudopotentials : 0.969422E-01 0.201963E-02 0.3 %
non-local pseudopotentials : 0.423746E+00 0.882804E-02 1.4 %
structure factors : 0.208785E-01 0.434968E-03 0.1 %
phase factors : 0.400543E-04 0.834465E-06 0.0 %
masking and packing : 0.562199E+00 0.117125E-01 1.8 %
queue fft : 0.233326E+01 0.486095E-01 7.5 %
queue fft (serial) : 0.911116E+00 0.189816E-01 2.9 %
queue fft (message passing): 0.136534E+01 0.284447E-01 4.4 %
non-local psp FFM : 0.191878E+00 0.399747E-02 0.6 %
non-local psp FMF : 0.207797E+00 0.432910E-02 0.7 %
non-local psp FFM A : 0.108621E-01 0.226295E-03 0.0 %
non-local psp FFM B : 0.530183E-01 0.110455E-02 0.2 %
>>> JOB COMPLETED AT Thu Sep 7 10:25:44 2017 <<<
Line search:
step= 1.00 grad=-5.7D-05 hess= 2.0D-05 energy= -23.960055 mode=downhill
new step= 1.46 predicted energy= -23.960059
--------
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 C 6.0000 -0.65577706 0.02459723 -0.01876815
2 O 8.0000 0.74546914 0.04731134 -0.03602788
3 H 1.0000 -1.06403453 0.17445961 0.98363801
4 H 1.0000 -1.06410665 -0.90252096 -0.42827546
5 H 1.0000 -0.99689844 0.84399180 -0.64379788
6 H 1.0000 1.07555954 -0.66239702 0.50526404
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.6623731329
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0385301952 -0.0385361960 0.0302294626
****************************************************
* *
* 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 Sep 7 10:25:44 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 Sep 7 10:26:04 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2396005853E+02 -0.37198E-06 0.12896E-04
20 -0.2396005935E+02 -0.87934E-07 0.35899E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:26:11 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2396005935E+02 ( -0.39933E+01/ion)
total orbital energy: -0.6692756423E+01 ( -0.95611E+00/electron)
hartree energy : 0.4477970973E+02 ( 0.63971E+01/electron)
exc-corr energy : -0.6546606016E+01 ( -0.93523E+00/electron)
ion-ion energy : 0.2548578710E+02 ( 0.42476E+01/ion)
kinetic (planewave) : 0.1743669809E+02 ( 0.24910E+01/electron)
V_local (planewave) : -0.1035044627E+03 ( -0.14786E+02/electron)
V_nl (planewave) : -0.1611185508E+01 ( -0.23017E+00/electron)
V_Coul (planewave) : 0.8955941947E+02 ( 0.12794E+02/electron)
V_xc. (planewave) : -0.8573225722E+01 ( -0.12247E+01/electron)
Virial Coefficient : -0.1383831640E+01
orbital energies:
-0.2352353E+00 ( -6.401eV)
-0.2945380E+00 ( -8.015eV)
-0.3885214E+00 ( -10.572eV)
-0.3975543E+00 ( -10.818eV)
-0.4700560E+00 ( -12.791eV)
-0.6201487E+00 ( -16.875eV)
-0.9403245E+00 ( -25.588eV)
Total PSPW energy : -0.2396005935E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0036, 0.0084, -0.0064 )
spin down ( -0.0036, 0.0084, -0.0064 )
total ( -0.0036, 0.0084, -0.0064 )
ionic ( -0.0270, -0.0222, 0.0170 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3267, -0.4283, 0.3266 ) au
|mu| = 0.6299 au, 1.6010 Debye
Translation force removed: ( 0.00030 -0.00005 0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000263 -0.000191 0.000134 )
2 O ( 0.000046 0.000091 -0.000054 )
3 H ( -0.000538 0.000068 0.000187 )
4 H ( -0.000525 -0.000174 -0.000131 )
5 H ( -0.000372 0.000229 -0.000187 )
6 H ( -0.000505 0.000297 -0.000240 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.118949E-02
|F|/nion = 0.198249E-03
max|Fatom|= 0.632892E-03 ( 0.033eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.205300E+02
main loop : 0.721121E+01
epilogue : 0.484631E+00
total : 0.282259E+02
cputime/step: 0.212094E+00 ( 34 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.282584E+02 0.831129E+00 100.0 %
i/o time : 0.866329E+00 0.254803E-01 3.1 %
FFTs : 0.312780E+01 0.919940E-01 11.1 %
dot products : 0.191007E+00 0.561786E-02 0.7 %
geodesic : 0.339900E+00 0.999706E-02 1.2 %
fmf_dgemm : 0.276230E+00 0.812441E-02 1.0 %
m_diagonalize : 0.213909E-02 0.629143E-04 0.0 %
exchange correlation : 0.797915E+00 0.234681E-01 2.8 %
local pseudopotentials : 0.231376E+00 0.680517E-02 0.8 %
non-local pseudopotentials : 0.301858E+00 0.887817E-02 1.1 %
structure factors : 0.161576E-01 0.475224E-03 0.1 %
phase factors : 0.388622E-04 0.114301E-05 0.0 %
masking and packing : 0.417862E+00 0.122900E-01 1.5 %
queue fft : 0.161809E+01 0.475908E-01 5.7 %
queue fft (serial) : 0.645817E+00 0.189946E-01 2.3 %
queue fft (message passing): 0.932309E+00 0.274209E-01 3.3 %
non-local psp FFM : 0.129369E+00 0.380498E-02 0.5 %
non-local psp FMF : 0.147253E+00 0.433096E-02 0.5 %
non-local psp FFM A : 0.794062E-02 0.233548E-03 0.0 %
non-local psp FFM B : 0.374739E-01 0.110217E-02 0.1 %
>>> JOB COMPLETED AT Thu Sep 7 10:26:12 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -23.96005935 -4.2D-05 0.00033 0.00017 0.00631 0.01868 249.7
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 1.40154 -0.00007
2 Stretch 1 3 1.09268 -0.00031
3 Stretch 1 4 1.09269 -0.00031
4 Stretch 1 5 1.08556 -0.00025
5 Stretch 2 6 0.95165 0.00033
6 Bend 1 2 6 109.12908 0.00015
7 Bend 2 1 3 112.49647 -0.00012
8 Bend 2 1 4 112.50408 -0.00011
9 Bend 2 1 5 107.14841 0.00007
10 Bend 3 1 4 108.69639 0.00008
11 Bend 3 1 5 107.89470 0.00005
12 Bend 4 1 5 107.89244 0.00004
13 Torsion 3 1 2 6 61.58961 -0.00004
14 Torsion 4 1 2 6 -61.58077 0.00003
15 Torsion 5 1 2 6 -179.99638 -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 Sep 7 10:26:12 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 Sep 7 10:26:33 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2396006046E+02 -0.10398E-06 0.53125E-05
20 -0.2396006053E+02 -0.70577E-07 0.89575E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:26:38 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2396006053E+02 ( -0.39933E+01/ion)
total orbital energy: -0.6692972012E+01 ( -0.95614E+00/electron)
hartree energy : 0.4477683834E+02 ( 0.63967E+01/electron)
exc-corr energy : -0.6546335575E+01 ( -0.93519E+00/electron)
ion-ion energy : 0.2548321575E+02 ( 0.42472E+01/ion)
kinetic (planewave) : 0.1743556130E+02 ( 0.24908E+01/electron)
V_local (planewave) : -0.1034985604E+03 ( -0.14786E+02/electron)
V_nl (planewave) : -0.1610779940E+01 ( -0.23011E+00/electron)
V_Coul (planewave) : 0.8955367669E+02 ( 0.12793E+02/electron)
V_xc. (planewave) : -0.8572869655E+01 ( -0.12247E+01/electron)
Virial Coefficient : -0.1383869031E+01
orbital energies:
-0.2353068E+00 ( -6.403eV)
-0.2946337E+00 ( -8.017eV)
-0.3884278E+00 ( -10.570eV)
-0.3974067E+00 ( -10.814eV)
-0.4701314E+00 ( -12.793eV)
-0.6200988E+00 ( -16.874eV)
-0.9404808E+00 ( -25.592eV)
Total PSPW energy : -0.2396006053E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0031, 0.0085, -0.0064 )
spin down ( -0.0031, 0.0085, -0.0064 )
total ( -0.0031, 0.0085, -0.0064 )
ionic ( -0.0263, -0.0221, 0.0170 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3260, -0.4285, 0.3268 ) au
|mu| = 0.6298 au, 1.6008 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.205294E+02
main loop : 0.563126E+01
epilogue : 0.454428E+00
total : 0.266151E+02
cputime/step: 0.208565E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.266483E+02 0.986976E+00 100.0 %
i/o time : 0.837901E+00 0.310334E-01 3.1 %
FFTs : 0.249527E+01 0.924175E-01 9.4 %
dot products : 0.131215E+00 0.485981E-02 0.5 %
geodesic : 0.253144E+00 0.937571E-02 0.9 %
fmf_dgemm : 0.206244E+00 0.763867E-02 0.8 %
m_diagonalize : 0.155663E-02 0.576529E-04 0.0 %
exchange correlation : 0.634480E+00 0.234992E-01 2.4 %
local pseudopotentials : 0.962589E-01 0.356514E-02 0.4 %
non-local pseudopotentials : 0.234904E+00 0.870015E-02 0.9 %
structure factors : 0.120125E-01 0.444908E-03 0.0 %
phase factors : 0.390996E-04 0.144814E-05 0.0 %
masking and packing : 0.320651E+00 0.118760E-01 1.2 %
queue fft : 0.128951E+01 0.477598E-01 4.8 %
queue fft (serial) : 0.511064E+00 0.189283E-01 1.9 %
queue fft (message passing): 0.746919E+00 0.276637E-01 2.8 %
non-local psp FFM : 0.104606E+00 0.387428E-02 0.4 %
non-local psp FMF : 0.116776E+00 0.432505E-02 0.4 %
non-local psp FFM A : 0.613892E-02 0.227368E-03 0.0 %
non-local psp FFM B : 0.291662E-01 0.108023E-02 0.1 %
>>> JOB COMPLETED AT Thu Sep 7 10:26:39 2017 <<<
Line search:
step= 1.00 grad=-2.3D-06 hess= 1.1D-06 energy= -23.960061 mode=accept
new step= 1.00 predicted energy= -23.960061
--------
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 C 6.0000 -0.65518831 0.02430741 -0.01853887
2 O 8.0000 0.74604582 0.04752051 -0.03616777
3 H 1.0000 -1.06480614 0.17440322 0.98382227
4 H 1.0000 -1.06484981 -0.90271847 -0.42825371
5 H 1.0000 -0.99646854 0.84398308 -0.64379864
6 H 1.0000 1.07547897 -0.66205375 0.50496938
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.6586791703
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0253388721 -0.0385076326 0.0305454296
****************************************************
* *
* 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 Sep 7 10:26:39 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 Sep 7 10:27:00 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2396006056E+02 -0.29495E-07 0.42298E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:27:01 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2396006056E+02 ( -0.39933E+01/ion)
total orbital energy: -0.6692975240E+01 ( -0.95614E+00/electron)
hartree energy : 0.4477683464E+02 ( 0.63967E+01/electron)
exc-corr energy : -0.6546333992E+01 ( -0.93519E+00/electron)
ion-ion energy : 0.2548321575E+02 ( 0.42472E+01/ion)
kinetic (planewave) : 0.1743555552E+02 ( 0.24908E+01/electron)
V_local (planewave) : -0.1034985539E+03 ( -0.14786E+02/electron)
V_nl (planewave) : -0.1610778612E+01 ( -0.23011E+00/electron)
V_Coul (planewave) : 0.8955366928E+02 ( 0.12793E+02/electron)
V_xc. (planewave) : -0.8572867567E+01 ( -0.12247E+01/electron)
Virial Coefficient : -0.1383869343E+01
orbital energies:
-0.2353079E+00 ( -6.403eV)
-0.2946344E+00 ( -8.017eV)
-0.3884278E+00 ( -10.570eV)
-0.3974062E+00 ( -10.814eV)
-0.4701315E+00 ( -12.793eV)
-0.6200983E+00 ( -16.874eV)
-0.9404817E+00 ( -25.592eV)
Total PSPW energy : -0.2396006056E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0031, 0.0085, -0.0064 )
spin down ( -0.0031, 0.0085, -0.0064 )
total ( -0.0031, 0.0085, -0.0064 )
ionic ( -0.0263, -0.0221, 0.0170 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3260, -0.4285, 0.3268 ) au
|mu| = 0.6298 au, 1.6008 Debye
Translation force removed: ( -0.00005 0.00006 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000166 -0.000049 0.000026 )
2 O ( -0.000148 0.000062 -0.000032 )
3 H ( 0.000069 -0.000051 0.000064 )
4 H ( 0.000076 -0.000088 0.000014 )
5 H ( -0.000007 0.000054 -0.000052 )
6 H ( 0.000048 -0.000111 0.000073 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.329158E-03
|F|/nion = 0.548596E-04
max|Fatom|= 0.175451E-03 ( 0.009eV/Angstrom)
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.215387E+02
main loop : 0.137157E+01
epilogue : 0.454491E+00
total : 0.233647E+02
cputime/step: 0.274313E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.233983E+02 0.467965E+01 100.0 %
i/o time : 0.838915E+00 0.167783E+00 3.6 %
FFTs : 0.502733E+00 0.100547E+00 2.1 %
dot products : 0.505660E-01 0.101132E-01 0.2 %
geodesic : 0.224972E-01 0.449944E-02 0.1 %
fmf_dgemm : 0.199323E-01 0.398645E-02 0.1 %
m_diagonalize : 0.262021E-03 0.524042E-04 0.0 %
exchange correlation : 0.117411E+00 0.234822E-01 0.5 %
local pseudopotentials : 0.232634E+00 0.465268E-01 1.0 %
non-local pseudopotentials : 0.524213E-01 0.104843E-01 0.2 %
structure factors : 0.401755E-02 0.803509E-03 0.0 %
phase factors : 0.402917E-04 0.805835E-05 0.0 %
masking and packing : 0.725337E-01 0.145067E-01 0.3 %
queue fft : 0.240918E+00 0.481836E-01 1.0 %
queue fft (serial) : 0.947613E-01 0.189523E-01 0.4 %
queue fft (message passing): 0.140428E+00 0.280855E-01 0.6 %
non-local psp FFM : 0.202522E-01 0.405045E-02 0.1 %
non-local psp FMF : 0.216327E-01 0.432653E-02 0.1 %
non-local psp FFM A : 0.112722E-02 0.225444E-03 0.0 %
non-local psp FFM B : 0.546146E-02 0.109229E-02 0.0 %
>>> JOB COMPLETED AT Thu Sep 7 10:27:02 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -23.96006056 -1.2D-06 0.00017 0.00006 0.00070 0.00146 299.9
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 1.40154 0.00017
2 Stretch 1 3 1.09318 -0.00003
3 Stretch 1 4 1.09319 -0.00003
4 Stretch 1 5 1.08595 -0.00012
5 Stretch 2 6 0.95124 -0.00011
6 Bend 1 2 6 109.07076 0.00003
7 Bend 2 1 3 112.57429 0.00004
8 Bend 2 1 4 112.58100 0.00003
9 Bend 2 1 5 107.12497 -0.00001
10 Bend 3 1 4 108.64283 -0.00002
11 Bend 3 1 5 107.85112 -0.00002
12 Bend 4 1 5 107.84899 -0.00002
13 Torsion 3 1 2 6 61.61662 0.00001
14 Torsion 4 1 2 6 -61.60143 -0.00002
15 Torsion 5 1 2 6 -179.99302 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -23.96006056 -1.2D-06 0.00017 0.00006 0.00070 0.00146 299.9
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 1.40154 0.00017
2 Stretch 1 3 1.09318 -0.00003
3 Stretch 1 4 1.09319 -0.00003
4 Stretch 1 5 1.08595 -0.00012
5 Stretch 2 6 0.95124 -0.00011
6 Bend 1 2 6 109.07076 0.00003
7 Bend 2 1 3 112.57429 0.00004
8 Bend 2 1 4 112.58100 0.00003
9 Bend 2 1 5 107.12497 -0.00001
10 Bend 3 1 4 108.64283 -0.00002
11 Bend 3 1 5 107.85112 -0.00002
12 Bend 4 1 5 107.84899 -0.00002
13 Torsion 3 1 2 6 61.61662 0.00001
14 Torsion 4 1 2 6 -61.60143 -0.00002
15 Torsion 5 1 2 6 -179.99302 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.65518831 0.02430741 -0.01853887
2 O 8.0000 0.74604582 0.04752051 -0.03616777
3 H 1.0000 -1.06480614 0.17440322 0.98382227
4 H 1.0000 -1.06484981 -0.90271847 -0.42825371
5 H 1.0000 -0.99646854 0.84398308 -0.64379864
6 H 1.0000 1.07547897 -0.66205375 0.50496938
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.6586791703
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0253388721 -0.0385076326 0.0305454296
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 1.40154 -0.02245
2 Stretch 1 3 1.09318 -0.00045
3 Stretch 1 4 1.09319 -0.00044
4 Stretch 1 5 1.08595 -0.00151
5 Stretch 2 6 0.95124 -0.00878
6 Bend 1 2 6 109.07076 0.17865
7 Bend 2 1 3 112.57429 0.56381
8 Bend 2 1 4 112.58100 0.57057
9 Bend 2 1 5 107.12497 0.43113
10 Bend 3 1 4 108.64283 -0.42754
11 Bend 3 1 5 107.85112 -0.60605
12 Bend 4 1 5 107.84899 -0.60819
13 Torsion 3 1 2 6 61.61662 0.15671
14 Torsion 4 1 2 6 -61.60143 -0.13719
15 Torsion 5 1 2 6 -179.99302 0.00913
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.64852 | 1.40154
3 H | 1 C | 2.06581 | 1.09318
4 H | 1 C | 2.06583 | 1.09319
5 H | 1 C | 2.05215 | 1.08595
6 H | 2 O | 1.79758 | 0.95124
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 112.57
2 O | 1 C | 4 H | 112.58
2 O | 1 C | 5 H | 107.12
3 H | 1 C | 4 H | 108.64
3 H | 1 C | 5 H | 107.85
4 H | 1 C | 5 H | 107.85
1 C | 2 O | 6 H | 109.07
------------------------------------------------------------------------------
number of included internuclear angles: 7
==============================================================================
Task times cpu: 295.8s wall: 299.4s
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 Thu Sep 7 10:27:02 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 Sep 7 10:27:23 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2396006057E+02 -0.14553E-07 0.13964E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:27:24 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2396006057E+02 ( -0.39933E+01/ion)
total orbital energy: -0.6692978104E+01 ( -0.95614E+00/electron)
hartree energy : 0.4477683135E+02 ( 0.63967E+01/electron)
exc-corr energy : -0.6546332608E+01 ( -0.93519E+00/electron)
ion-ion energy : 0.2548321575E+02 ( 0.42472E+01/ion)
kinetic (planewave) : 0.1743555012E+02 ( 0.24908E+01/electron)
V_local (planewave) : -0.1034985483E+03 ( -0.14786E+02/electron)
V_nl (planewave) : -0.1610776865E+01 ( -0.23011E+00/electron)
V_Coul (planewave) : 0.8955366270E+02 ( 0.12793E+02/electron)
V_xc. (planewave) : -0.8572865743E+01 ( -0.12247E+01/electron)
Virial Coefficient : -0.1383869626E+01
orbital energies:
-0.2353088E+00 ( -6.403eV)
-0.2946349E+00 ( -8.017eV)
-0.3884278E+00 ( -10.570eV)
-0.3974057E+00 ( -10.814eV)
-0.4701315E+00 ( -12.793eV)
-0.6200978E+00 ( -16.874eV)
-0.9404825E+00 ( -25.592eV)
Total PSPW energy : -0.2396006057E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0031, 0.0085, -0.0064 )
spin down ( -0.0031, 0.0085, -0.0064 )
total ( -0.0031, 0.0085, -0.0064 )
ionic ( -0.0263, -0.0221, 0.0170 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3260, -0.4285, 0.3268 ) au
|mu| = 0.6298 au, 1.6008 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.205381E+02
main loop : 0.118977E+01
epilogue : 0.458093E+00
total : 0.221860E+02
cputime/step: 0.237953E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.222186E+02 0.444372E+01 100.0 %
i/o time : 0.838006E+00 0.167601E+00 3.8 %
FFTs : 0.500879E+00 0.100176E+00 2.3 %
dot products : 0.226228E-01 0.452455E-02 0.1 %
geodesic : 0.224438E-01 0.448875E-02 0.1 %
fmf_dgemm : 0.198405E-01 0.396809E-02 0.1 %
m_diagonalize : 0.258923E-03 0.517845E-04 0.0 %
exchange correlation : 0.117716E+00 0.235432E-01 0.5 %
local pseudopotentials : 0.959952E-01 0.191990E-01 0.4 %
non-local pseudopotentials : 0.442512E-01 0.885024E-02 0.2 %
structure factors : 0.289889E-02 0.579778E-03 0.0 %
phase factors : 0.419607E-04 0.839213E-05 0.0 %
masking and packing : 0.738093E-01 0.147619E-01 0.3 %
queue fft : 0.238252E+00 0.476505E-01 1.1 %
queue fft (serial) : 0.950927E-01 0.190185E-01 0.4 %
queue fft (message passing): 0.137349E+00 0.274698E-01 0.6 %
non-local psp FFM : 0.196261E-01 0.392523E-02 0.1 %
non-local psp FMF : 0.219672E-01 0.439343E-02 0.1 %
non-local psp FFM A : 0.128696E-02 0.257392E-03 0.0 %
non-local psp FFM B : 0.552869E-02 0.110574E-02 0.0 %
>>> JOB COMPLETED AT Thu Sep 7 10:27:24 2017 <<<
Saving state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 322.3 date: Thu Sep 7 10:27:25 2017
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.2396003979E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003979E+02
== Timing ==
cputime in seconds
prologue : 0.210848E+02
main loop : 0.100388E+02
epilogue : 0.702030E+00
total : 0.318257E+02
cputime/step: 0.209143E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:27:57 2017 <<<
atom: 1 xyz: 1(-) wall time: 354.8 date: Thu Sep 7 10:27:57 2017
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.2396003566E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003566E+02
== Timing ==
cputime in seconds
prologue : 0.205273E+02
main loop : 0.100466E+02
epilogue : 0.463331E+00
total : 0.310372E+02
cputime/step: 0.209303E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:28:33 2017 <<<
atom: 1 xyz: 2(+) wall time: 391.1 date: Thu Sep 7 10:28:33 2017
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.2396003341E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003341E+02
== Timing ==
cputime in seconds
prologue : 0.205267E+02
main loop : 0.843552E+01
epilogue : 0.459610E+00
total : 0.294218E+02
cputime/step: 0.210888E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:29:05 2017 <<<
atom: 1 xyz: 2(-) wall time: 422.6 date: Thu Sep 7 10:29:05 2017
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.2396003371E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003371E+02
== Timing ==
cputime in seconds
prologue : 0.205237E+02
main loop : 0.844430E+01
epilogue : 0.454525E+00
total : 0.294226E+02
cputime/step: 0.211108E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:29:35 2017 <<<
atom: 1 xyz: 3(+) wall time: 452.6 date: Thu Sep 7 10:29:35 2017
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.2396003413E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003413E+02
== Timing ==
cputime in seconds
prologue : 0.205302E+02
main loop : 0.847995E+01
epilogue : 0.457659E+00
total : 0.294679E+02
cputime/step: 0.211999E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:30:05 2017 <<<
atom: 1 xyz: 3(-) wall time: 482.8 date: Thu Sep 7 10:30:05 2017
Fixed ion positions: 2 3 4 5 6
Total PSPW energy : -0.2396003407E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003407E+02
== Timing ==
cputime in seconds
prologue : 0.205308E+02
main loop : 0.846234E+01
epilogue : 0.461556E+00
total : 0.294547E+02
cputime/step: 0.211559E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:30:37 2017 <<<
atom: 2 xyz: 1(+) wall time: 514.4 date: Thu Sep 7 10:30:37 2017
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.2396003761E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003761E+02
== Timing ==
cputime in seconds
prologue : 0.205320E+02
main loop : 0.102392E+02
epilogue : 0.456258E+00
total : 0.312274E+02
cputime/step: 0.208962E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:31:09 2017 <<<
atom: 2 xyz: 1(-) wall time: 546.8 date: Thu Sep 7 10:31:09 2017
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.2396004202E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004202E+02
== Timing ==
cputime in seconds
prologue : 0.218646E+02
main loop : 0.106702E+02
epilogue : 0.451442E+00
total : 0.329862E+02
cputime/step: 0.209219E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:31:44 2017 <<<
atom: 2 xyz: 2(+) wall time: 581.9 date: Thu Sep 7 10:31:44 2017
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.2396004555E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004555E+02
== Timing ==
cputime in seconds
prologue : 0.205323E+02
main loop : 0.106526E+02
epilogue : 0.457665E+00
total : 0.316426E+02
cputime/step: 0.208875E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:32:17 2017 <<<
atom: 2 xyz: 2(-) wall time: 614.6 date: Thu Sep 7 10:32:17 2017
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.2396004352E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004352E+02
== Timing ==
cputime in seconds
prologue : 0.205270E+02
main loop : 0.106555E+02
epilogue : 0.455107E+00
total : 0.316376E+02
cputime/step: 0.208931E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:32:51 2017 <<<
atom: 2 xyz: 3(+) wall time: 648.6 date: Thu Sep 7 10:32:51 2017
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.2396004984E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004984E+02
== Timing ==
cputime in seconds
prologue : 0.205461E+02
main loop : 0.106381E+02
epilogue : 0.455246E+00
total : 0.316395E+02
cputime/step: 0.208591E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:33:24 2017 <<<
atom: 2 xyz: 3(-) wall time: 681.6 date: Thu Sep 7 10:33:24 2017
Fixed ion positions: 3 4 5 6
Total PSPW energy : -0.2396005066E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005066E+02
== Timing ==
cputime in seconds
prologue : 0.205323E+02
main loop : 0.106236E+02
epilogue : 0.458041E+00
total : 0.316139E+02
cputime/step: 0.208306E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:33:57 2017 <<<
atom: 3 xyz: 1(+) wall time: 714.6 date: Thu Sep 7 10:33:57 2017
Fixed ion positions: 4 5 6
Total PSPW energy : -0.2396005604E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005604E+02
== Timing ==
cputime in seconds
prologue : 0.205282E+02
main loop : 0.680997E+01
epilogue : 0.452083E+00
total : 0.277903E+02
cputime/step: 0.212812E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:34:27 2017 <<<
atom: 3 xyz: 1(-) wall time: 744.7 date: Thu Sep 7 10:34:27 2017
Fixed ion positions: 4 5 6
Total PSPW energy : -0.2396005619E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005619E+02
== Timing ==
cputime in seconds
prologue : 0.205307E+02
main loop : 0.721756E+01
epilogue : 0.451873E+00
total : 0.282001E+02
cputime/step: 0.212281E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:34:57 2017 <<<
atom: 3 xyz: 2(+) wall time: 775.1 date: Thu Sep 7 10:34:57 2017
Fixed ion positions: 4 5 6
Total PSPW energy : -0.2396005805E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005805E+02
== Timing ==
cputime in seconds
prologue : 0.205403E+02
main loop : 0.682298E+01
epilogue : 0.457588E+00
total : 0.278208E+02
cputime/step: 0.213218E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:35:26 2017 <<<
atom: 3 xyz: 2(-) wall time: 803.4 date: Thu Sep 7 10:35:26 2017
Fixed ion positions: 4 5 6
Total PSPW energy : -0.2396005807E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005807E+02
== Timing ==
cputime in seconds
prologue : 0.205479E+02
main loop : 0.682203E+01
epilogue : 0.459190E+00
total : 0.278291E+02
cputime/step: 0.213188E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:35:54 2017 <<<
atom: 3 xyz: 3(+) wall time: 831.8 date: Thu Sep 7 10:35:54 2017
Fixed ion positions: 4 5 6
Total PSPW energy : -0.2396004789E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004789E+02
== Timing ==
cputime in seconds
prologue : 0.214981E+02
main loop : 0.763598E+01
epilogue : 0.461516E+00
total : 0.295956E+02
cputime/step: 0.212110E+00 ( 36 evalulations, 16 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:36:25 2017 <<<
atom: 3 xyz: 3(-) wall time: 862.6 date: Thu Sep 7 10:36:25 2017
Fixed ion positions: 4 5 6
Total PSPW energy : -0.2396004679E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004679E+02
== Timing ==
cputime in seconds
prologue : 0.205296E+02
main loop : 0.723152E+01
epilogue : 0.457731E+00
total : 0.282189E+02
cputime/step: 0.212692E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:36:54 2017 <<<
atom: 4 xyz: 1(+) wall time: 892.2 date: Thu Sep 7 10:36:54 2017
Fixed ion positions: 5 6
Total PSPW energy : -0.2396005616E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005616E+02
== Timing ==
cputime in seconds
prologue : 0.205290E+02
main loop : 0.681619E+01
epilogue : 0.457619E+00
total : 0.278028E+02
cputime/step: 0.213006E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:37:23 2017 <<<
atom: 4 xyz: 1(-) wall time: 920.8 date: Thu Sep 7 10:37:23 2017
Fixed ion positions: 5 6
Total PSPW energy : -0.2396005608E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005608E+02
== Timing ==
cputime in seconds
prologue : 0.205265E+02
main loop : 0.722380E+01
epilogue : 0.462346E+00
total : 0.282126E+02
cputime/step: 0.212465E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:37:55 2017 <<<
atom: 4 xyz: 2(+) wall time: 953.1 date: Thu Sep 7 10:37:55 2017
Fixed ion positions: 5 6
Total PSPW energy : -0.2396004843E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004843E+02
== Timing ==
cputime in seconds
prologue : 0.205265E+02
main loop : 0.722021E+01
epilogue : 0.455622E+00
total : 0.282023E+02
cputime/step: 0.212359E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:38:25 2017 <<<
atom: 4 xyz: 2(-) wall time: 983.0 date: Thu Sep 7 10:38:25 2017
Fixed ion positions: 5 6
Total PSPW energy : -0.2396004942E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004942E+02
== Timing ==
cputime in seconds
prologue : 0.205258E+02
main loop : 0.763433E+01
epilogue : 0.460241E+00
total : 0.286204E+02
cputime/step: 0.212065E+00 ( 36 evalulations, 16 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:38:56 2017 <<<
atom: 4 xyz: 3(+) wall time: 1013.6 date: Thu Sep 7 10:38:56 2017
Fixed ion positions: 5 6
Total PSPW energy : -0.2396005639E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005639E+02
== Timing ==
cputime in seconds
prologue : 0.205263E+02
main loop : 0.681593E+01
epilogue : 0.458576E+00
total : 0.278008E+02
cputime/step: 0.212998E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:39:25 2017 <<<
atom: 4 xyz: 3(-) wall time: 1043.0 date: Thu Sep 7 10:39:25 2017
Fixed ion positions: 5 6
Total PSPW energy : -0.2396005653E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005653E+02
== Timing ==
cputime in seconds
prologue : 0.207532E+02
main loop : 0.681749E+01
epilogue : 0.463189E+00
total : 0.280339E+02
cputime/step: 0.213047E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:39:54 2017 <<<
atom: 5 xyz: 1(+) wall time: 1071.7 date: Thu Sep 7 10:39:54 2017
Fixed ion positions: 6
Total PSPW energy : -0.2396005681E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005681E+02
== Timing ==
cputime in seconds
prologue : 0.206698E+02
main loop : 0.725140E+01
epilogue : 0.458725E+00
total : 0.283799E+02
cputime/step: 0.213277E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:40:24 2017 <<<
atom: 5 xyz: 1(-) wall time: 1101.6 date: Thu Sep 7 10:40:24 2017
Fixed ion positions: 6
Total PSPW energy : -0.2396005601E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005601E+02
== Timing ==
cputime in seconds
prologue : 0.205260E+02
main loop : 0.885505E+01
epilogue : 0.452977E+00
total : 0.298340E+02
cputime/step: 0.276720E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:40:55 2017 <<<
atom: 5 xyz: 2(+) wall time: 1132.8 date: Thu Sep 7 10:40:55 2017
Fixed ion positions: 6
Total PSPW energy : -0.2396005101E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005101E+02
== Timing ==
cputime in seconds
prologue : 0.205270E+02
main loop : 0.725031E+01
epilogue : 0.461962E+00
total : 0.282393E+02
cputime/step: 0.213244E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:41:25 2017 <<<
atom: 5 xyz: 2(-) wall time: 1163.2 date: Thu Sep 7 10:41:25 2017
Fixed ion positions: 6
Total PSPW energy : -0.2396005010E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005010E+02
== Timing ==
cputime in seconds
prologue : 0.205257E+02
main loop : 0.724293E+01
epilogue : 0.461030E+00
total : 0.282297E+02
cputime/step: 0.213027E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:41:54 2017 <<<
atom: 5 xyz: 3(+) wall time: 1192.1 date: Thu Sep 7 10:41:54 2017
Fixed ion positions: 6
Total PSPW energy : -0.2396005347E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005347E+02
== Timing ==
cputime in seconds
prologue : 0.205270E+02
main loop : 0.683161E+01
epilogue : 0.551896E+00
total : 0.279105E+02
cputime/step: 0.213488E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:42:23 2017 <<<
atom: 5 xyz: 3(-) wall time: 1220.5 date: Thu Sep 7 10:42:23 2017
Fixed ion positions: 6
Total PSPW energy : -0.2396005408E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005408E+02
== Timing ==
cputime in seconds
prologue : 0.205393E+02
main loop : 0.683503E+01
epilogue : 0.456362E+00
total : 0.278307E+02
cputime/step: 0.213595E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:42:51 2017 <<<
atom: 6 xyz: 1(+) wall time: 1248.9 date: Thu Sep 7 10:42:51 2017
Total PSPW energy : -0.2396005549E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005549E+02
== Timing ==
cputime in seconds
prologue : 0.205242E+02
main loop : 0.643816E+01
epilogue : 0.458618E+00
total : 0.274210E+02
cputime/step: 0.214605E+00 ( 30 evalulations, 13 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:43:19 2017 <<<
atom: 6 xyz: 1(-) wall time: 1276.9 date: Thu Sep 7 10:43:19 2017
Total PSPW energy : -0.2396005486E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005486E+02
== Timing ==
cputime in seconds
prologue : 0.205232E+02
main loop : 0.602704E+01
epilogue : 0.463292E+00
total : 0.270136E+02
cputime/step: 0.215251E+00 ( 28 evalulations, 12 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:43:48 2017 <<<
atom: 6 xyz: 2(+) wall time: 1306.0 date: Thu Sep 7 10:43:48 2017
Total PSPW energy : -0.2396004706E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004706E+02
== Timing ==
cputime in seconds
prologue : 0.205243E+02
main loop : 0.684113E+01
epilogue : 0.458715E+00
total : 0.278242E+02
cputime/step: 0.213785E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:44:17 2017 <<<
atom: 6 xyz: 2(-) wall time: 1334.7 date: Thu Sep 7 10:44:17 2017
Total PSPW energy : -0.2396004851E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004851E+02
== Timing ==
cputime in seconds
prologue : 0.205226E+02
main loop : 0.725724E+01
epilogue : 0.458549E+00
total : 0.282384E+02
cputime/step: 0.213448E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:44:46 2017 <<<
atom: 6 xyz: 3(+) wall time: 1363.5 date: Thu Sep 7 10:44:46 2017
Total PSPW energy : -0.2396005355E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005355E+02
== Timing ==
cputime in seconds
prologue : 0.205280E+02
main loop : 0.702175E+01
epilogue : 0.462224E+00
total : 0.280119E+02
cputime/step: 0.212780E+00 ( 33 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:45:15 2017 <<<
atom: 6 xyz: 3(-) wall time: 1393.0 date: Thu Sep 7 10:45:15 2017
Total PSPW energy : -0.2396005257E+02
Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005257E+02
== Timing ==
cputime in seconds
prologue : 0.206754E+02
main loop : 0.684697E+01
epilogue : 0.458941E+00
total : 0.279813E+02
cputime/step: 0.213968E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Thu Sep 7 10:45:44 2017 <<<
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.4600 -0.0098 0.0075 -0.2572 0.0209 -0.0160 -0.0718 0.0098
2 -0.0098 0.5429 -0.0191 -0.0206 -0.0765 0.0155 0.0104 -0.0540
3 0.0075 -0.0191 0.5321 0.0157 0.0155 -0.0675 0.0680 -0.0314
4 -0.2572 -0.0206 0.0157 0.4180 -0.0974 0.0747 -0.0356 0.0003
5 0.0209 -0.0765 0.0155 -0.0974 0.3235 -0.2092 0.0035 -0.0055
6 -0.0160 0.0155 -0.0675 0.0747 -0.2092 0.2092 0.0266 0.0006
7 -0.0718 0.0104 0.0680 -0.0356 0.0035 0.0266 0.0918 -0.0121
8 0.0098 -0.0540 -0.0314 0.0003 -0.0055 0.0006 -0.0121 0.0528
9 0.0713 -0.0314 -0.2588 0.0127 -0.0004 -0.0023 -0.0820 0.0338
10 -0.0718 -0.0628 -0.0280 -0.0357 -0.0247 -0.0104 -0.0015 0.0083
11 -0.0663 -0.2282 -0.0790 -0.0112 -0.0023 -0.0012 0.0001 -0.0041
12 -0.0285 -0.0794 -0.0852 0.0006 0.0008 -0.0051 -0.0087 -0.0192
13 -0.0640 0.0495 -0.0377 -0.0345 0.0285 -0.0217 -0.0015 -0.0078
14 0.0552 -0.1974 0.1139 0.0056 -0.0036 0.0025 -0.0020 0.0012
15 -0.0422 0.1143 -0.1362 -0.0001 0.0018 -0.0046 -0.0081 0.0182
16 -0.0204 0.0304 -0.0232 -0.0811 0.0824 -0.0629 0.0020 0.0003
17 -0.0066 -0.0041 0.0016 0.1212 -0.2598 0.1980 -0.0020 -0.0007
18 0.0071 0.0016 -0.0040 -0.0916 0.1966 -0.1506 0.0022 -0.0007
9 10 11 12 13 14 15 16
1 0.0713 -0.0718 -0.0663 -0.0285 -0.0640 0.0552 -0.0422 -0.0204
2 -0.0314 -0.0628 -0.2282 -0.0794 0.0495 -0.1974 0.1143 0.0304
3 -0.2588 -0.0280 -0.0790 -0.0852 -0.0377 0.1139 -0.1362 -0.0232
4 0.0127 -0.0357 -0.0112 0.0006 -0.0345 0.0056 -0.0001 -0.0811
5 -0.0004 -0.0247 -0.0023 0.0008 0.0285 -0.0036 0.0018 0.0824
6 -0.0023 -0.0104 -0.0012 -0.0051 -0.0217 0.0025 -0.0046 -0.0629
7 -0.0820 -0.0015 0.0001 -0.0087 -0.0015 -0.0020 -0.0081 0.0020
8 0.0338 0.0083 -0.0041 -0.0192 -0.0078 0.0012 0.0182 0.0003
9 0.2675 0.0027 0.0024 -0.0068 0.0047 -0.0069 -0.0104 -0.0022
10 0.0027 0.0918 0.0760 0.0338 -0.0016 0.0070 0.0036 0.0020
11 0.0024 0.0760 0.2357 0.0864 -0.0066 -0.0152 -0.0124 0.0022
12 -0.0068 0.0338 0.0864 0.0848 0.0063 0.0150 0.0020 0.0002
13 0.0047 -0.0016 -0.0066 0.0063 0.0860 -0.0617 0.0475 -0.0016
14 -0.0069 0.0070 -0.0152 0.0150 -0.0617 0.2030 -0.1239 -0.0035
15 -0.0104 0.0036 -0.0124 0.0020 0.0475 -0.1239 0.1385 0.0027
16 -0.0022 0.0020 0.0022 0.0002 -0.0016 -0.0035 0.0027 0.1104
17 0.0031 -0.0026 -0.0033 -0.0014 -0.0033 0.0009 -0.0018 -0.1152
18 -0.0029 0.0016 0.0024 -0.0004 0.0028 -0.0019 -0.0001 0.0883
17 18
1 -0.0066 0.0071
2 -0.0041 0.0016
3 0.0016 -0.0040
4 0.1212 -0.0916
5 -0.2598 0.1966
6 0.1980 -0.1506
7 -0.0020 0.0022
8 -0.0007 -0.0007
9 0.0031 -0.0029
10 -0.0026 0.0016
11 -0.0033 0.0024
12 -0.0014 -0.0004
13 -0.0033 0.0028
14 0.0009 -0.0019
15 -0.0018 -0.0001
16 -0.1152 0.0883
17 0.2584 -0.1981
18 -0.1981 0.1528
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.7254 [ 3.4844]
d_dipole_x/ = 0.0006 [ 0.0030]
d_dipole_x/ = -0.0005 [ -0.0022]
d_dipole_x/ = -0.9008 [ -4.3265]
d_dipole_x/ = 0.0716 [ 0.3437]
d_dipole_x/ = -0.0543 [ -0.2609]
d_dipole_x/ = -0.0358 [ -0.1721]
d_dipole_x/ = 0.0024 [ 0.0115]
d_dipole_x/ = 0.0945 [ 0.4537]
d_dipole_x/ = -0.0360 [ -0.1729]
d_dipole_x/ = -0.0879 [ -0.4222]
d_dipole_x/ = -0.0188 [ -0.0905]
d_dipole_x/ = 0.0201 [ 0.0968]
d_dipole_x/ = 0.0499 [ 0.2399]
d_dipole_x/ = -0.0300 [ -0.1439]
d_dipole_x/ = 0.3197 [ 1.5356]
d_dipole_x/ = -0.0391 [ -0.1879]
d_dipole_x/ = 0.0389 [ 0.1871]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0008 [ 0.0039]
d_dipole_y/ = 0.1911 [ 0.9180]
d_dipole_y/ = 0.0569 [ 0.2731]
d_dipole_y/ = 0.0430 [ 0.2063]
d_dipole_y/ = -0.3770 [ -1.8109]
d_dipole_y/ = -0.1031 [ -0.4952]
d_dipole_y/ = 0.0024 [ 0.0114]
d_dipole_y/ = 0.0826 [ 0.3966]
d_dipole_y/ = -0.0217 [ -0.1041]
d_dipole_y/ = -0.0041 [ -0.0198]
d_dipole_y/ = -0.0683 [ -0.3279]
d_dipole_y/ = -0.0410 [ -0.1967]
d_dipole_y/ = -0.0092 [ -0.0441]
d_dipole_y/ = 0.0165 [ 0.0793]
d_dipole_y/ = 0.0345 [ 0.1659]
d_dipole_y/ = -0.0384 [ -0.1843]
d_dipole_y/ = 0.2269 [ 1.0900]
d_dipole_y/ = 0.0704 [ 0.3384]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0006 [ -0.0029]
d_dipole_z/ = 0.0568 [ 0.2730]
d_dipole_z/ = 0.2211 [ 1.0621]
d_dipole_z/ = -0.0327 [ -0.1570]
d_dipole_z/ = -0.1027 [ -0.4931]
d_dipole_z/ = -0.4344 [ -2.0867]
d_dipole_z/ = 0.0050 [ 0.0239]
d_dipole_z/ = -0.0165 [ -0.0794]
d_dipole_z/ = -0.0947 [ -0.4548]
d_dipole_z/ = -0.0036 [ -0.0171]
d_dipole_z/ = -0.0560 [ -0.2688]
d_dipole_z/ = 0.0637 [ 0.3061]
d_dipole_z/ = 0.0069 [ 0.0333]
d_dipole_z/ = 0.0478 [ 0.2294]
d_dipole_z/ = 0.0603 [ 0.2896]
d_dipole_z/ = 0.0292 [ 0.1401]
d_dipole_z/ = 0.0794 [ 0.3816]
d_dipole_z/ = 0.2804 [ 1.3468]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.fd_ddipole
Deleting state for pspw with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.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
--------------------------------------------------------------------------
C 1 -1.2381264D+00 4.5934348D-02 -3.5033379D-02 1.2000000D+01
O 2 1.4098222D+00 8.9800744D-02 -6.8347174D-02 1.5994910D+01
H 3 -2.0121918D+00 3.2957430D-01 1.8591545D+00 1.0078250D+00
H 4 -2.0122744D+00 -1.7058905D+00 -8.0928216D-01 1.0078250D+00
H 5 -1.8830525D+00 1.5948968D+00 -1.2166030D+00 1.0078250D+00
H 6 2.0323606D+00 -1.2511002D+00 9.5425377D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.83333D+01
2 -8.13627D-01 4.52409D+01
3 6.20899D-01 -1.58988D+00 4.43414D+01
4 -1.85656D+01 -1.48867D+00 1.13458D+00 2.61328D+01
5 1.51042D+00 -5.52132D+00 1.12147D+00 -6.09089D+00 2.02265D+01
6 -1.15186D+00 1.12076D+00 -4.86964D+00 4.66830D+00 -1.30800D+01 1.30818D+01
7 -2.06388D+01 2.98416D+00 1.95555D+01 -8.87720D+00 8.83345D-01 6.61297D+00 9.11118D+01
8 2.80892D+00 -1.55346D+01 -9.03515D+00 8.32145D-02 -1.35815D+00 1.42964D-01 -1.20214D+01 5.23478D+01
9 2.05043D+01 -9.01537D+00 -7.44140D+01 3.17152D+00 -1.08932D-01 -5.83171D-01 -8.13536D+01 3.35620D+01 2.65423D+02
10 -2.06504D+01 -1.80708D+01 -8.04897D+00 -8.88396D+00 -6.14889D+00 -2.59990D+00 -1.45938D+00 8.26006D+00 2.65522D+00 9.11044D+01
11 -1.90504D+01 -6.56335D+01 -2.27088D+01 -2.78567D+00 -5.68650D-01 -2.90142D-01 9.89108D-02 -4.06678D+00 2.34372D+00 7.54209D+01
12 -8.20890D+00 -2.28353D+01 -2.45094D+01 1.60211D-01 2.07938D-01 -1.26889D+00 -8.65475D+00 -1.90339D+01 -6.76834D+00 3.35165D+01
13 -1.84159D+01 1.42250D+01 -1.08507D+01 -8.58538D+00 7.09939D+00 -5.41456D+00 -1.53492D+00 -7.73447D+00 4.68952D+00 -1.54881D+00
14 1.58861D+01 -5.67727D+01 3.27409D+01 1.40662D+00 -8.98810D-01 6.28465D-01 -2.01777D+00 1.19767D+00 -6.88282D+00 6.94614D+00
15 -1.21286D+01 3.28580D+01 -3.91535D+01 -2.74122D-02 4.43031D-01 -1.13986D+00 -8.01124D+00 1.80896D+01 -1.02839D+01 3.58521D+00
16 -5.87222D+00 8.75295D+00 -6.67686D+00 -2.01878D+01 2.05276D+01 -1.56622D+01 1.95331D+00 3.34096D-01 -2.17975D+00 1.93662D+00
17 -1.90060D+00 -1.16812D+00 4.53173D-01 3.01767D+01 -6.47132D+01 4.93207D+01 -2.02720D+00 -7.27048D-01 3.04876D+00 -2.57054D+00
18 2.03349D+00 4.49163D-01 -1.16024D+00 -2.28227D+01 4.89618D+01 -3.75161D+01 2.21168D+00 -6.53769D-01 -2.88218D+00 1.56465D+00
11 12 13 14 15 16 17 18
----- ----- ----- ----- -----
11 2.33903D+02
12 8.57608D+01 8.41235D+01
13 -6.56662D+00 6.21467D+00 8.53660D+01
14 -1.50458D+01 1.49140D+01 -6.12001D+01 2.01405D+02
15 -1.22728D+01 1.93822D+00 4.71175D+01 -1.22978D+02 1.37460D+02
16 2.19114D+00 2.47166D-01 -1.55484D+00 -3.51183D+00 2.68295D+00 1.09557D+02
17 -3.24486D+00 -1.36448D+00 -3.23221D+00 9.27324D-01 -1.75057D+00 -1.14273D+02 2.56393D+02
18 2.41998D+00 -3.60366D-01 2.80763D+00 -1.87825D+00 -6.90864D-02 8.76423D+01 -1.96605D+02 1.51571D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -323.07 -300.81 -253.82 151.16 289.04 335.80
1 -0.13599 -0.00891 -0.10973 -0.02721 -0.00504 -0.02122
2 -0.02116 -0.19286 0.00863 0.05878 0.09361 0.06944
3 0.13045 -0.03475 -0.14865 0.01708 0.04860 -0.11895
4 -0.13294 -0.00913 -0.10280 -0.02632 -0.00355 -0.01106
5 -0.01131 -0.12868 0.04297 0.03825 -0.16913 -0.08810
6 0.06436 0.00550 -0.12182 0.06853 -0.11767 0.14456
7 -0.11204 -0.04095 -0.15440 -0.04907 0.09838 -0.15874
8 -0.03634 -0.19221 0.02115 0.03789 0.06180 0.09871
9 0.15076 -0.04784 -0.16833 0.01335 0.09265 -0.17223
10 -0.17084 0.04678 -0.09890 -0.04338 -0.17247 -0.05218
11 -0.02562 -0.24347 0.00132 0.08315 0.18665 0.11333
12 0.16513 0.00616 -0.15119 -0.02160 -0.00763 -0.18888
13 -0.19425 -0.03738 -0.12521 -0.00337 0.05845 0.14078
14 -0.01477 -0.25477 -0.01259 0.07442 0.20615 0.10566
15 0.16753 -0.09566 -0.17391 0.02519 0.16084 -0.15068
16 -0.09375 -0.00521 -0.07343 -0.05351 -0.07480 -0.20486
17 0.09763 -0.25693 0.06364 -0.56399 -0.14090 -0.05401
18 0.19441 -0.15986 -0.10742 -0.69974 -0.03937 0.29963
7 8 9 10 11 12
Frequency 581.40 1079.03 1108.42 1187.09 1300.73 1382.54
1 -0.00005 -0.18105 -0.03119 -0.00660 -0.00561 0.12382
2 -0.04309 0.00441 -0.06196 -0.07692 0.08882 -0.01372
3 -0.01920 0.00771 0.04627 -0.10110 -0.06663 0.00952
4 -0.00053 0.17981 0.00190 0.00986 -0.00875 0.01653
5 0.01936 0.00757 -0.00945 0.02137 -0.05198 0.00661
6 0.00985 -0.00789 0.00754 0.02738 0.03901 -0.00656
7 -0.01454 -0.14714 -0.28832 0.49449 0.03325 -0.47432
8 -0.58418 -0.03976 0.27690 0.23263 -0.27211 0.03654
9 0.05928 0.01479 -0.10787 0.05888 0.01205 -0.22386
10 0.03084 -0.11425 -0.29198 -0.50817 0.05389 -0.43903
11 0.17777 -0.01254 0.17503 -0.00460 -0.09408 0.20444
12 -0.52666 0.00545 -0.22429 0.25234 0.25902 0.03613
13 -0.01352 -0.19458 0.42520 -0.01359 -0.37815 -0.48096
14 0.31608 -0.02503 0.06577 0.23762 0.00208 -0.15332
15 0.44879 -0.01106 -0.06575 0.31323 0.01349 0.14221
16 0.02543 -0.04844 0.57723 0.00198 0.66245 -0.10587
17 0.03242 -0.07431 0.17122 -0.00711 0.15957 -0.03674
18 0.01151 0.05279 -0.13228 -0.00366 -0.12328 0.02757
13 14 15 16 17 18
Frequency 1449.85 1468.69 2866.78 2980.95 3054.50 3613.17
1 0.00400 -0.01257 0.04599 0.00197 0.00719 -0.00003
2 0.01709 -0.02635 0.00965 0.05407 -0.06970 0.00267
3 0.02789 0.00940 -0.01278 0.07157 0.05228 -0.00214
4 -0.00402 -0.00384 0.00317 -0.00020 -0.00049 -0.02330
5 0.00380 -0.02227 0.00342 0.00121 0.00035 0.04370
6 0.01576 0.01283 -0.00245 0.00144 -0.00008 -0.03338
7 0.43539 0.18501 -0.23360 0.23288 0.09236 0.01243
8 -0.18665 0.57958 0.09911 -0.07896 -0.05188 -0.00215
9 0.21748 -0.01003 0.61196 -0.59446 -0.23572 -0.02304
10 -0.34700 0.35694 -0.20936 -0.24985 0.09674 0.01256
11 0.30722 0.03913 -0.51652 -0.59260 0.22422 0.02218
12 -0.33376 -0.44526 -0.23303 -0.26016 0.11997 0.00782
13 -0.12799 -0.46803 -0.11658 -0.00767 -0.26702 0.02105
14 -0.39691 -0.04577 0.30401 0.03362 0.65500 -0.02677
15 -0.44910 0.19569 -0.22686 0.00288 -0.50924 0.02008
16 0.03083 0.11423 0.00862 0.00054 -0.00537 0.35672
17 0.01732 0.01279 -0.03737 -0.00097 -0.02188 -0.71183
18 0.01130 -0.01501 0.02832 0.00299 0.01644 0.54641
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -323.067 || 0.021 0.149 0.342
2 -300.809 || 0.001 0.320 0.335
3 -253.825 || 0.045 -0.006 0.068
4 151.162 || 0.089 0.891 1.303
5 289.036 || -0.116 0.310 0.291
6 335.802 || -0.353 0.231 -0.045
7 581.395 || 0.041 -0.144 -0.019
8 1079.028 || -1.422 -0.030 0.015
9 1108.425 || 0.774 0.091 -0.091
10 1187.095 || -0.040 -0.033 -0.006
11 1300.727 || 0.920 0.036 -0.001
12 1382.542 || 0.076 -0.026 0.063
13 1449.847 || 0.014 -0.195 -0.452
14 1468.690 || -0.020 0.350 -0.171
15 2866.780 || 0.863 0.152 -0.204
16 2980.951 || 0.022 0.353 0.465
17 3054.503 || -0.015 -0.182 0.132
18 3613.170 || 0.876 -0.729 0.572
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -323.067 || 0.006054 0.140 5.902 2.520
2 -300.809 || 0.009297 0.214 9.063 3.869
3 -253.825 || 0.000289 0.007 0.282 0.120
4 151.162 || 0.108291 2.498 105.567 45.067
5 289.036 || 0.008418 0.194 8.206 3.503
6 335.802 || 0.007786 0.180 7.590 3.240
7 581.395 || 0.000982 0.023 0.957 0.409
8 1079.028 || 0.087675 2.023 85.470 36.488
9 1108.425 || 0.026701 0.616 26.030 11.112
10 1187.095 || 0.000117 0.003 0.114 0.049
11 1300.727 || 0.036777 0.848 35.852 15.306
12 1382.542 || 0.000457 0.011 0.446 0.190
13 1449.847 || 0.010502 0.242 10.238 4.371
14 1468.690 || 0.006581 0.152 6.416 2.739
15 2866.780 || 0.035054 0.809 34.173 14.589
16 2980.951 || 0.014816 0.342 14.443 6.166
17 3054.503 || 0.002206 0.051 2.151 0.918
18 3613.170 || 0.070510 1.627 68.737 29.344
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.8037D-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 3.88526D+01
2 -8.03734D-01 4.55029D+01
3 6.35774D-01 -1.56013D+00 4.47240D+01
4 -1.80933D+01 -1.41123D+00 9.58138D-01 2.65653D+01
5 1.22677D+00 -5.12129D+00 9.78796D-01 -6.29353D+00 2.01258D+01
6 -9.68451D-01 9.66276D-01 -4.50124D+00 4.78872D+00 -1.33143D+01 1.28528D+01
7 -1.93882D+01 3.41136D+00 1.98201D+01 -8.08640D+00 9.30102D-01 8.31855D+00 9.25825D+01
8 2.91305D+00 -1.48464D+01 -8.86962D+00 4.59454D-01 5.90562D-01 5.06419D-01 -1.25611D+01 4.83918D+01
9 2.02871D+01 -8.87336D+00 -7.35736D+01 2.18105D+00 -1.55940D-01 1.56823D+00 -8.45325D+01 3.29041D+01 2.64500D+02
10 -1.95887D+01 -1.80708D+01 -8.40640D+00 -7.80298D+00 -7.68361D+00 -3.05530D+00 3.30389D+00 8.93247D+00 3.50327D+00 9.23687D+01
11 -1.87260D+01 -6.49247D+01 -2.25343D+01 -2.24788D+00 1.42061D+00 -9.73298D-02 -7.37220D-01 -2.96599D+00 1.94743D+00 7.86340D+01
12 -8.32905D+00 -2.26924D+01 -2.36094D+01 -7.38420D-01 7.56886D-01 7.23542D-01 -9.95640D+00 -2.47378D+01 -7.17412D+00 3.45419D+01
13 -1.67399D+01 1.40119D+01 -1.06526D+01 -6.79441D+00 7.47264D+00 -5.65714D+00 1.92727D+00 -7.99958D+00 5.54058D+00 2.05086D+00
14 1.58680D+01 -5.63206D+01 3.30481D+01 1.63655D+00 4.19918D-01 1.98327D-01 -1.88329D+00 3.45956D+00 -5.98626D+00 7.43676D+00
15 -1.21464D+01 3.31640D+01 -3.83882D+01 -8.32324D-01 -1.97106D-02 1.68165D-01 -8.94785D+00 2.23174D+01 -1.06049D+01 3.64396D+00
16 -6.26862D+00 9.04301D+00 -6.77199D+00 -2.07137D+01 2.01200D+01 -1.53417D+01 1.30261D+00 -2.54058D-01 -3.20348D+00 9.55447D-01
17 -2.16887D+00 -5.19595D-01 -1.60058D-01 3.00937D+01 -6.49368D+01 4.90999D+01 -2.95097D-01 -8.71114D-03 2.37464D+00 -2.03771D+00
18 1.85262D+00 -6.42790D-02 -8.22614D-01 -2.29938D+01 4.90829D+01 -3.81311D+01 1.90532D+00 -1.89546D+00 9.06835D-01 -5.10052D-01
11 12 13 14 15 16 17 18
----- ----- ----- ----- -----
11 2.35164D+02
12 8.48072D+01 8.02360D+01
13 -7.29282D+00 6.28821D+00 8.53371D+01
14 -1.44270D+01 1.68625D+01 -6.34864D+01 2.00793D+02
15 -1.17272D+01 5.43223D+00 4.81963D+01 -1.22491D+02 1.34857D+02
16 2.96766D+00 8.08479D-01 -4.48444D+00 -3.34137D+00 2.33601D+00 1.06376D+02
17 6.00812D-01 -1.64422D+00 6.59462D-01 2.84246D+00 -2.45711D+00 -1.10730D+02 2.57054D+02
18 3.11781D+00 9.07043D-02 -7.29904D-01 -3.21172D+00 2.10947D+00 8.45449D+01 -1.93325D+02 1.51638D+02
center of mass
--------------
x = 0.11824631 y = 0.02956853 z = -0.02247915
moments of inertia (a.u.)
------------------
13.935965434101 1.567574172589 -1.198819169760
1.567574172589 72.263380501668 1.246069439327
-1.198819169760 1.246069439327 72.946830435200
Rotational Constants
--------------------
A= 4.340888 cm-1 ( 6.245430 K)
B= 0.843366 cm-1 ( 1.213389 K)
C= 0.814648 cm-1 ( 1.172070 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 31.216 kcal/mol ( 0.049746 au)
Thermal correction to Energy = 33.272 kcal/mol ( 0.053022 au)
Thermal correction to Enthalpy = 33.864 kcal/mol ( 0.053966 au)
Total Entropy = 56.575 cal/mol-K
- Translational = 36.308 cal/mol-K (mol. weight = 32.0262)
- Rotational = 18.923 cal/mol-K (symmetry # = 1)
- Vibrational = 1.344 cal/mol-K
Cv (constant volume heat capacity) = 8.732 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 2.773 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 0.00223 -0.00572 -0.00449 0.00311 -0.17652 -0.00144
2 -0.00158 0.00286 -0.00573 -0.23584 -0.00560 -0.02766
3 0.01897 0.23532 0.02982 -0.00037 -0.00690 0.00550
4 0.00486 -0.00856 -0.00498 -0.00073 -0.17657 0.00189
5 0.00147 0.00053 0.02227 -0.00371 0.00288 -0.23218
6 0.23251 0.00702 0.02777 -0.00021 0.00075 0.00061
7 -0.15097 0.15652 0.00326 -0.02201 -0.18310 0.02412
8 0.00340 0.07475 -0.51438 -0.29590 0.00261 0.02384
9 -0.04438 0.29086 0.10915 -0.00164 -0.01081 0.00823
10 0.06679 -0.07270 0.00418 0.15688 -0.16848 -0.13833
11 -0.00492 -0.02609 0.19430 -0.30695 -0.01253 0.03558
12 -0.03804 0.36779 -0.43143 0.00678 0.00074 -0.00072
13 0.09572 -0.10623 -0.02180 -0.13261 -0.17807 0.11602
14 -0.00604 -0.04153 0.30341 -0.29730 -0.01441 0.02739
15 -0.03791 0.23199 0.44452 -0.00686 -0.01761 0.01355
16 -0.07606 0.07842 0.01001 0.11675 -0.17523 -0.09979
17 0.00540 0.03892 -0.24481 0.05513 0.01072 -0.28480
18 0.28693 0.00441 -0.33156 0.00542 0.01021 -0.00648
7 8 9 10 11 12
P.Frequency 366.94 1080.86 1097.23 1152.26 1312.79 1415.93
1 0.00105 -0.12842 -0.15048 -0.00368 -0.02351 0.09958
2 -0.00423 0.04038 -0.04716 -0.07897 0.08749 -0.00852
3 -0.00594 -0.02903 0.03898 -0.10339 -0.06753 0.00874
4 0.00001 0.13799 0.10499 0.00249 -0.01591 0.01676
5 0.03931 0.00192 0.00758 0.03101 -0.05640 -0.00050
6 0.05160 -0.00181 -0.00630 0.04049 0.04230 0.00101
7 -0.01531 0.07974 -0.28463 0.51488 0.08151 -0.43014
8 0.22588 -0.17483 0.17745 0.18892 -0.21988 0.05107
9 -0.04162 0.07506 -0.05884 0.07524 0.03291 -0.20821
10 0.01028 0.07838 -0.27740 -0.52111 0.10530 -0.47794
11 -0.09592 -0.11326 0.11115 0.02293 -0.10687 0.25026
12 0.20592 0.13918 -0.16697 0.20965 0.21658 -0.02683
13 -0.00624 -0.43188 0.27233 0.00527 -0.34145 -0.54374
14 -0.18364 -0.06147 0.05942 0.21711 0.01643 -0.19581
15 -0.23293 0.03507 -0.06423 0.28028 0.00972 0.10505
16 -0.00137 -0.38712 0.41519 0.00528 0.68710 0.00010
17 -0.51988 -0.16170 0.09320 0.01923 0.16363 0.00390
18 -0.67956 0.12517 -0.07410 0.02329 -0.12653 0.00995
13 14 15 16 17 18
P.Frequency 1445.29 1471.26 2876.00 2983.82 3051.98 3592.14
1 0.00676 -0.01861 0.04513 0.00257 0.00669 0.00041
2 -0.02111 -0.02856 0.00797 0.05166 -0.07096 0.00294
3 -0.02957 0.01109 -0.01283 0.07217 0.05030 -0.00235
4 0.00533 -0.00430 0.00306 0.00008 -0.00050 -0.02360
5 -0.00318 -0.01899 0.00239 0.00061 0.00165 0.04431
6 -0.01499 0.01134 -0.00174 0.00041 -0.00111 -0.03384
7 -0.43728 0.22228 -0.24438 0.23973 0.09012 0.00574
8 0.21539 0.60817 0.09731 -0.07526 -0.05279 -0.00334
9 -0.23244 0.00719 0.61394 -0.59281 -0.22375 -0.01270
10 0.25918 0.35462 -0.21537 -0.25563 0.10668 0.00565
11 -0.27852 0.04853 -0.50693 -0.59296 0.24594 0.01333
12 0.34809 -0.48629 -0.22550 -0.25216 0.12646 0.00647
13 0.04987 -0.37836 -0.12470 -0.01748 -0.27199 0.00921
14 0.39791 -0.02321 0.30747 0.05058 0.65210 -0.03304
15 0.50031 0.18080 -0.23048 -0.01814 -0.50246 0.02491
16 -0.03691 0.09127 -0.00145 0.00146 0.00346 0.34902
17 -0.03303 0.00783 -0.03068 -0.00716 -0.02651 -0.71511
18 -0.02596 -0.01368 0.02241 -0.00275 0.01845 0.54631
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.124 0.005 -0.093
2 0.000 || 0.171 0.069 0.309
3 0.000 || 0.012 -0.529 -0.572
4 0.000 || 0.200 -0.210 0.013
5 0.000 || -0.077 0.009 0.002
6 0.000 || 0.170 -0.102 0.019
7 366.939 || 0.033 0.867 1.269
8 1080.857 || -1.605 -0.056 0.049
9 1097.230 || -0.278 0.035 -0.050
10 1152.259 || 0.007 -0.051 -0.031
11 1312.788 || 0.933 0.067 -0.025
12 1415.928 || 0.120 0.002 -0.002
13 1445.289 || -0.010 0.184 0.435
14 1471.261 || -0.054 0.352 -0.192
15 2875.999 || 0.841 0.154 -0.214
16 2983.818 || 0.031 0.342 0.457
17 3051.976 || -0.009 -0.201 0.125
18 3592.138 || 0.876 -0.730 0.567
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.001052 0.024 1.025 0.438
2 0.000 || 0.005629 0.130 5.488 2.343
3 0.000 || 0.026302 0.607 25.640 10.946
4 0.000 || 0.003652 0.084 3.560 1.520
5 0.000 || 0.000259 0.006 0.252 0.108
6 0.000 || 0.001710 0.039 1.667 0.712
7 366.939 || 0.102414 2.363 99.838 42.622
8 1080.857 || 0.111960 2.583 109.144 46.594
9 1097.230 || 0.003515 0.081 3.427 1.463
10 1152.259 || 0.000154 0.004 0.150 0.064
11 1312.788 || 0.037935 0.875 36.981 15.787
12 1415.928 || 0.000626 0.014 0.610 0.261
13 1445.289 || 0.009669 0.223 9.426 4.024
14 1471.261 || 0.007103 0.164 6.924 2.956
15 2875.999 || 0.033686 0.777 32.839 14.019
16 2983.818 || 0.014173 0.327 13.816 5.898
17 3051.976 || 0.002431 0.056 2.370 1.012
18 3592.138 || 0.070246 1.621 68.479 29.234
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 1085.0s wall: 1122.4s
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 Thu Sep 7 10:45:44 2017 <<<
================ input data ========================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
processor grid : 32 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 = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: 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
2: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) 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 = 0.700 0.700 0.700
3: 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:
C : 1 O : 1 H : 4
number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space)
number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 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 Sep 7 10:46:05 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.2396006058E+02 -0.10752E-07 0.10383E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Thu Sep 7 10:46:06 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 7.00000 down= 7.00000 (real space)
total energy : -0.2396006058E+02 ( -0.39933E+01/ion)
total orbital energy: -0.6692980650E+01 ( -0.95614E+00/electron)
hartree energy : 0.4477682842E+02 ( 0.63967E+01/electron)
exc-corr energy : -0.6546331350E+01 ( -0.93519E+00/electron)
ion-ion energy : 0.2548321575E+02 ( 0.42472E+01/ion)
kinetic (planewave) : 0.1743554529E+02 ( 0.24908E+01/electron)
V_local (planewave) : -0.1034985434E+03 ( -0.14786E+02/electron)
V_nl (planewave) : -0.1610775288E+01 ( -0.23011E+00/electron)
V_Coul (planewave) : 0.8955365683E+02 ( 0.12793E+02/electron)
V_xc. (planewave) : -0.8572864084E+01 ( -0.12247E+01/electron)
Virial Coefficient : -0.1383869878E+01
orbital energies:
-0.2353096E+00 ( -6.403eV)
-0.2946354E+00 ( -8.018eV)
-0.3884279E+00 ( -10.570eV)
-0.3974052E+00 ( -10.814eV)
-0.4701316E+00 ( -12.793eV)
-0.6200975E+00 ( -16.874eV)
-0.9404832E+00 ( -25.592eV)
== Virtual Orbital Calculation ==
random planewave guess, initial psi:pspw-lda-C1H4O1-76940.emovecs
- spin, nalpha, nbeta: 1 8 0
input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.emovecs
orbital 1 current e=-0.259E-01 (error=0.918E-07) iterations 95( 51 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.227E-02 (error=0.248E-05) iterations 121( 103 preconditioned, Ep,Sp= 20.0 200.0)
orbital 2 current e=-0.230E-02 (error=0.968E-07) iterations 53( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.147E-01 (error=0.389E-05) iterations 121( 109 preconditioned, Ep,Sp= 20.0 200.0)
orbital 3 current e= 0.146E-01 (error=0.995E-07) iterations 85( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.207E-01 (error=0.280E-05) iterations 121( 91 preconditioned, Ep,Sp= 20.0 200.0)
orbital 4 current e= 0.206E-01 (error=0.797E-07) iterations 120( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.234E-01 (error=0.486E-06) iterations 121( 67 preconditioned, Ep,Sp= 20.0 200.0)
orbital 5 current e= 0.234E-01 (error=0.985E-07) iterations 28( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.349E-01 (error=0.455E-05) iterations 121( 55 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.340E-01 (error=0.174E-04) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.332E-01 (error=0.441E-06) iterations 121( 12 preconditioned, Ep,Sp= 20.0 200.0)
orbital 6 current e= 0.332E-01 (error=0.958E-07) iterations 88( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.353E-01 (error=0.145E-04) iterations 121( 67 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.350E-01 (error=0.456E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 7 current e= 0.350E-01 (error=0.883E-07) iterations 56( 1 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.347E-01 (error=0.585E-05) iterations 121( 93 preconditioned, Ep,Sp= 20.0 200.0)
orbital 8 current e= 0.346E-01 (error=0.990E-07) iterations 103( 1 preconditioned, Ep,Sp= 20.0 200.0)
virtual orbital energies:
0.3498286E-01 ( 0.952eV)
0.3456108E-01 ( 0.940eV)
0.3318803E-01 ( 0.903eV)
0.2343543E-01 ( 0.638eV)
0.2059199E-01 ( 0.560eV)
0.1462450E-01 ( 0.398eV)
-0.2295738E-02 ( -0.062eV)
-0.2585700E-01 ( -0.704eV)
output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.emovecs
Total PSPW energy : -0.2396006058E+02
=== Spin Contamination ===
= 0.0000000000000000
= 0.0000000000000000
== Center of Charge ==
spin up ( -0.0031, 0.0085, -0.0064 )
spin down ( -0.0031, 0.0085, -0.0064 )
total ( -0.0031, 0.0085, -0.0064 )
ionic ( -0.0263, -0.0221, 0.0170 )
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.3260, -0.4285, 0.3268 ) au
|mu| = 0.6298 au, 1.6008 Debye
output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
== Timing ==
cputime in seconds
prologue : 0.205460E+02
main loop : 0.506711E+02
epilogue : 0.460262E+00
total : 0.716774E+02
cputime/step: 0.101342E+02 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.717110E+02 0.143422E+02 100.0 %
i/o time : 0.152592E+01 0.305185E+00 2.1 %
FFTs : 0.264871E+02 0.529743E+01 36.9 %
dot products : 0.405924E+01 0.811848E+00 5.7 %
geodesic : 0.227671E-01 0.455341E-02 0.0 %
fmf_dgemm : 0.199718E-01 0.399437E-02 0.0 %
m_diagonalize : 0.261783E-03 0.523565E-04 0.0 %
exchange correlation : 0.140556E+00 0.281112E-01 0.2 %
local pseudopotentials : 0.970001E-01 0.194000E-01 0.1 %
non-local pseudopotentials : 0.118851E+02 0.237702E+01 16.6 %
structure factors : 0.158065E+01 0.316130E+00 2.2 %
phase factors : 0.410070E-04 0.820140E-05 0.0 %
masking and packing : 0.494945E+01 0.989890E+00 6.9 %
queue fft : 0.241462E+00 0.482924E-01 0.3 %
queue fft (serial) : 0.970718E-01 0.194144E-01 0.1 %
queue fft (message passing): 0.138806E+00 0.277611E-01 0.2 %
non-local psp FFM : 0.362913E+01 0.725826E+00 5.1 %
non-local psp FMF : 0.666104E+01 0.133221E+01 9.3 %
non-local psp FFM A : 0.113321E+01 0.226642E+00 1.6 %
non-local psp FFM B : 0.823366E+00 0.164673E+00 1.1 %
>>> JOB COMPLETED AT Thu Sep 7 10:46:56 2017 <<<
Task times cpu: 71.1s wall: 71.7s
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 Thu Sep 7 10:46:56 2017 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs
number of processors used: 32
parallel mapping :2d hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 7 spin down= 7 ( 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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
writing orbital 1 to filename: homo-restricted.cube
writing total density to filename: density.cube
-----------------
cputime in seconds
total : 27.414268016815186
>>> JOB COMPLETED AT Thu Sep 7 10:47:24 2017 <<<
Task times cpu: 27.3s wall: 27.4s
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 Thu Sep 7 10:47:24 2017 <<<
============ PSPW DPLOT input data =================
input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.emovecs
number of processors used: 32
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 8839 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task)
writing orbital 1 to filename: lumo-restricted.cube
-----------------
cputime in seconds
total : 23.316163063049316
>>> JOB COMPLETED AT Thu Sep 7 10:47:47 2017 <<<
Task times cpu: 23.2s wall: 23.3s
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 304 14
current total bytes 0 0
maximum total bytes 46899960 8160760
maximum total K-bytes 46900 8161
maximum total M-bytes 47 9
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: 1502.7s wall: 1544.8s
# MYMACHINENAME: Eric Bylaska - arrow6.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.