Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=12200
archive.emsl.pnl.gov:chemdb2/94/27/pspw-pbe-C1O2-29475.out-2015-12-1-9:32:30
argument 1 = /dtemp/bylaska/SNWC/tntjob_29475/pspw-C1O2-29981-2015-12-1-17:18:29.nw
============================== echo of input deck ==============================
permanent_dir /dtemp/bylaska/SNWC/tntjob_29475
title "swnc: ov theory=pspw xc=pbe formula=C1O2 charge=0 mult=1 vtag= osmiles:C(=O)=O:osmiles machinejob:cascade "
echo
start pspw-pbe-C1O2-29475
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O 1.08118 0.04461 0.02751
C 2.27818 0.04461 0.02751
O 3.47518 0.04461 0.02751
end
nwpw
simulation_cell
fcc 38.0
boundary_conditions aperiodic
end
cutoff 50.0
mult 1
xc pbe96
lmbfgs
end
driver; maxiter 50; clear; end
task pspw optimize ignore
task pspw freq numerical
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
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 = g737
program = /dtemp/bylaska/bin/nwchem
date = Tue Dec 1 09:20:44 2015
compiled = Wed_Sep_16_11:47:54_2015
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27514
ga revision = 10576
input = /dtemp/bylaska/SNWC/tntjob_29475/pspw-C1O2-29981-2015-12-1-17:18:29.nw
prefix = pspw-pbe-C1O2-29475.
data base = /dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_29475
0 scratch = .
NWChem Input Module
-------------------
swnc: ov theory=pspw xc=pbe formula=C1O2 charge=0 mult=1 vtag= osmiles:C(=O)=O:osmiles machinejob:cascade
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
autoz: insufficient variables 2 3
1 autoz failed with cvr_scaling = 1.2 changing to 1.3
autoz: insufficient variables 2 3
2 autoz failed with cvr_scaling = 1.3 changing to 1.4
autoz: insufficient variables 2 3
3 autoz failed with cvr_scaling = 1.4 changing to 1.5
autoz: insufficient variables 2 3
4 autoz failed with cvr_scaling = 1.5 changing to 1.6
autoz: insufficient variables 2 3
5 autoz failed with cvr_scaling = 1.6 changing to 1.7
autoz: insufficient variables 2 3
AUTOZ failed to generate good internal coordinates.
Cartesian coordinates will be used in optimizations.
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.19700000 0.00000000 0.00000000
2 C 6.0000 0.00000000 0.00000000 0.00000000
3 O 8.0000 1.19700000 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
C 12.000000
Effective nuclear repulsion energy (a.u.) 56.5870408287
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
3
geometry
O -1.19700000 0.00000000 0.00000000
C 0.00000000 0.00000000 0.00000000
O 1.19700000 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.26200 | 1.19700
3 O | 2 C | 2.26200 | 1.19700
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 C | 3 O | 180.00
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
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 =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.19700000 0.00000000 0.00000000
2 C 6.0000 0.00000000 0.00000000 0.00000000
3 O 8.0000 1.19700000 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
C 12.000000
Effective nuclear repulsion energy (a.u.) 56.5870408287
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 Tue Dec 1 09:20:45 2015 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/Cascade/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for O
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_29475/O.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/home/bylaska/Cascade/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for C
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_29475/C.vpp
random planewave guess, initial psi:
pspw-pbe-C1O2-29475.movecs
- spin, nalpha, nbeta: 1 8
0
input psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
Warning - Gram-Schmidt being performed on psi: 8.00000000000000
5.54548218590512 8.00000000000000 2.45451781409488
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 = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
O : 2 C : 1
number of electrons: spin up= 8 ( 8 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 8 ( 8 per task) down= 8 ( 8 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 Tue Dec 1 09:20:48 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.3522558001E+02 -0.35653E+00 0.45290E+01
- 10 steepest descent iterations performed
20 -0.3583212140E+02 -0.87547E-02 0.55328E-01
30 -0.3632380079E+02 -0.52678E-01 0.72930E-01
- 10 steepest descent iterations performed
40 -0.3649739209E+02 -0.52433E-03 0.11427E-01
50 -0.3649799020E+02 -0.18389E-05 0.22812E-04
60 -0.3649799268E+02 -0.69357E-07 0.67490E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue Dec 1 09:20:51 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 8.00000 down= 8.00000 (real space)
total energy : -0.3649799268E+02 ( -0.12166E+02/ion)
total orbital energy: -0.9551444730E+01 ( -0.11939E+01/electron)
hartree energy : 0.5861082446E+02 ( 0.73264E+01/electron)
exc-corr energy : -0.8337012114E+01 ( -0.10421E+01/electron)
ion-ion energy : 0.2917769293E+02 ( 0.97259E+01/ion)
kinetic (planewave) : 0.2218057246E+02 ( 0.27726E+01/electron)
V_local (planewave) : -0.1387672403E+03 ( -0.17346E+02/electron)
V_nl (planewave) : 0.6371698912E+00 ( 0.79646E-01/electron)
V_Coul (planewave) : 0.1172216489E+03 ( 0.14653E+02/electron)
V_xc. (planewave) : -0.1082359570E+02 ( -0.13529E+01/electron)
Virial Coefficient : -0.1430622102E+01
orbital energies:
-0.3098229E+00 ( -8.431eV)
-0.3121051E+00 ( -8.493eV)
-0.4451717E+00 ( -12.114eV)
-0.4469852E+00 ( -12.163eV)
-0.4766986E+00 ( -12.972eV)
-0.5430680E+00 ( -14.778eV)
-0.1107657E+01 ( -30.141eV)
-0.1134213E+01 ( -30.864eV)
Total PSPW energy : -0.3649799268E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, -0.0000, -0.0000 )
spin down ( 0.0000, -0.0000, -0.0000 )
total ( 0.0000, -0.0000, -0.0000 )
ionic ( -0.0000, 0.0000, 0.0000 )
crystal ( -0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0002, 0.0000, 0.0001 ) au
|mu| = 0.0002 au, 0.0005 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0002, 0.0000, 0.0001 ) au
|mu| = 0.0002 au, 0.0005 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
== Timing ==
cputime in seconds
prologue : 0.231659E+01
main loop : 0.366602E+01
epilogue : 0.108322E+00
total : 0.609092E+01
cputime/step: 0.229126E-01 ( 160 evalulations, 56 linesearches)
Time spent doing total step percent
total time : 0.610128E+01 0.381330E-01 100.0 %
i/o time : 0.140815E+01 0.880092E-02 23.1 %
FFTs : 0.222909E+01 0.139318E-01 36.5 %
dot products : 0.110666E+00 0.691665E-03 1.8 %
geodesic : 0.127759E+00 0.798496E-03 2.1 %
ffm_dgemm : 0.268961E-01 0.168101E-03 0.4 %
fmf_dgemm : 0.173631E-01 0.108519E-03 0.3 %
m_diagonalize : 0.412722E-02 0.257951E-04 0.1 %
exchange correlation : 0.608329E+00 0.380206E-02 10.0 %
local pseudopotentials : 0.465202E-02 0.290751E-04 0.1 %
non-local pseudopotentials : 0.534737E-01 0.334211E-03 0.9 %
structure factors : 0.132245E-02 0.826531E-05 0.0 %
phase factors : 0.169267E-04 0.105792E-06 0.0 %
masking and packing : 0.210206E+00 0.131379E-02 3.4 %
queue fft : 0.777188E+00 0.485742E-02 12.7 %
queue fft (serial) : 0.202619E+00 0.126637E-02 3.3 %
queue fft (message passing): 0.563379E+00 0.352112E-02 9.2 %
>>> JOB COMPLETED AT Tue Dec 1 09:20:52 2015 <<<
****************************************************
* *
* 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 Tue Dec 1 09:20:52 2015 <<<
================ input data ========================
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_29475/O.vpp
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_29475/C.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C1O2-29475.movecs
new_filename: pspw-pbe-C1O2-29475.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
input psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.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 = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
O : 2 C : 1
number of electrons: spin up= 8 ( 8 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 8 ( 8 per task) down= 8 ( 8 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 Tue Dec 1 09:20:59 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3761176910E+02 -0.32771E-03 0.12471E+00
20 -0.3761235223E+02 -0.28470E-05 0.65223E-05
30 -0.3761235613E+02 -0.79471E-07 0.69183E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue Dec 1 09:21:02 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 8.00000 down= 8.00000 (real space)
total energy : -0.3761235613E+02 ( -0.12537E+02/ion)
total orbital energy: -0.9313719496E+01 ( -0.11642E+01/electron)
hartree energy : 0.6003985378E+02 ( 0.75050E+01/electron)
exc-corr energy : -0.8595942916E+01 ( -0.10745E+01/electron)
ion-ion energy : 0.2917769293E+02 ( 0.97259E+01/ion)
kinetic (planewave) : 0.2548237096E+02 ( 0.31853E+01/electron)
V_local (planewave) : -0.1423639660E+03 ( -0.17795E+02/electron)
V_nl (planewave) : -0.1352364912E+01 ( -0.16905E+00/electron)
V_Coul (planewave) : 0.1200797076E+03 ( 0.15010E+02/electron)
V_xc. (planewave) : -0.1115946713E+02 ( -0.13949E+01/electron)
Virial Coefficient : -0.1365496582E+01
orbital energies:
-0.3330590E+00 ( -9.063eV)
-0.3332242E+00 ( -9.068eV)
-0.4580267E+00 ( -12.464eV)
-0.4581244E+00 ( -12.466eV)
-0.4694924E+00 ( -12.776eV)
-0.5156964E+00 ( -14.033eV)
-0.1026843E+01 ( -27.942eV)
-0.1062394E+01 ( -28.909eV)
Total PSPW energy : -0.3761235613E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, -0.0000, 0.0000 )
spin down ( 0.0000, -0.0000, 0.0000 )
total ( 0.0000, -0.0000, 0.0000 )
ionic ( -0.0000, 0.0000, 0.0000 )
crystal ( -0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0000, 0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, 0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
== Timing ==
cputime in seconds
prologue : 0.739102E+01
main loop : 0.276645E+01
epilogue : 0.148274E+00
total : 0.103057E+02
cputime/step: 0.461076E-01 ( 60 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.103162E+02 0.171937E+00 100.0 %
i/o time : 0.217368E+01 0.362281E-01 21.1 %
FFTs : 0.186918E+01 0.311530E-01 18.1 %
dot products : 0.398657E-01 0.664428E-03 0.4 %
geodesic : 0.613689E-01 0.102281E-02 0.6 %
ffm_dgemm : 0.729472E-02 0.121579E-03 0.1 %
fmf_dgemm : 0.235353E-01 0.392255E-03 0.2 %
m_diagonalize : 0.192592E-02 0.320987E-04 0.0 %
exchange correlation : 0.630544E+00 0.105091E-01 6.1 %
local pseudopotentials : 0.497603E-02 0.829339E-04 0.0 %
non-local pseudopotentials : 0.297415E-01 0.495692E-03 0.3 %
structure factors : 0.146354E-02 0.243923E-04 0.0 %
phase factors : 0.977516E-05 0.162919E-06 0.0 %
masking and packing : 0.134755E+00 0.224592E-02 1.3 %
queue fft : 0.525429E+00 0.875715E-02 5.1 %
queue fft (serial) : 0.153945E+00 0.256575E-02 1.5 %
queue fft (message passing): 0.362667E+00 0.604444E-02 3.5 %
>>> JOB COMPLETED AT Tue Dec 1 09:21:02 2015 <<<
****************************************************
* *
* 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 Tue Dec 1 09:21:02 2015 <<<
================ input data ========================
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_29475/O.vpp
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_29475/C.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C1O2-29475.movecs
new_filename: pspw-pbe-C1O2-29475.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
input psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.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 = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
O : 2 C : 1
number of electrons: spin up= 8 ( 8 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 8 ( 8 per task) down= 8 ( 8 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 Tue Dec 1 09:21:12 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3764353217E+02 -0.17913E-05 0.42714E-03
20 -0.3764353520E+02 -0.96860E-07 0.49598E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue Dec 1 09:21:15 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 8.00000 down= 8.00000 (real space)
total energy : -0.3764353520E+02 ( -0.12548E+02/ion)
total orbital energy: -0.9292594810E+01 ( -0.11616E+01/electron)
hartree energy : 0.6009275397E+02 ( 0.75116E+01/electron)
exc-corr energy : -0.8602766780E+01 ( -0.10753E+01/electron)
ion-ion energy : 0.2917769293E+02 ( 0.97259E+01/ion)
kinetic (planewave) : 0.2559235362E+02 ( 0.31990E+01/electron)
V_local (planewave) : -0.1424765019E+03 ( -0.17810E+02/electron)
V_nl (planewave) : -0.1427067008E+01 ( -0.17838E+00/electron)
V_Coul (planewave) : 0.1201855079E+03 ( 0.15023E+02/electron)
V_xc. (planewave) : -0.1116688743E+02 ( -0.13959E+01/electron)
Virial Coefficient : -0.1363100438E+01
orbital energies:
-0.3326774E+00 ( -9.053eV)
-0.3327448E+00 ( -9.055eV)
-0.4575617E+00 ( -12.451eV)
-0.4576008E+00 ( -12.452eV)
-0.4683331E+00 ( -12.744eV)
-0.5139092E+00 ( -13.984eV)
-0.1023906E+01 ( -27.862eV)
-0.1059565E+01 ( -28.832eV)
Total PSPW energy : -0.3764353520E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( -0.0000, 0.0000, 0.0000 )
crystal ( -0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
== Timing ==
cputime in seconds
prologue : 0.968559E+01
main loop : 0.366591E+01
epilogue : 0.249556E+00
total : 0.136011E+02
cputime/step: 0.939978E-01 ( 39 evalulations, 17 linesearches)
Time spent doing total step percent
total time : 0.136032E+02 0.348799E+00 100.0 %
i/o time : 0.381497E+01 0.978196E-01 28.0 %
FFTs : 0.213481E+01 0.547388E-01 15.7 %
dot products : 0.260569E-01 0.668127E-03 0.2 %
geodesic : 0.511594E-01 0.131178E-02 0.4 %
ffm_dgemm : 0.684647E-02 0.175551E-03 0.1 %
fmf_dgemm : 0.271012E-01 0.694902E-03 0.2 %
m_diagonalize : 0.124334E-02 0.318805E-04 0.0 %
exchange correlation : 0.951430E+00 0.243956E-01 7.0 %
local pseudopotentials : 0.963306E-02 0.247002E-03 0.1 %
non-local pseudopotentials : 0.233409E-01 0.598486E-03 0.2 %
structure factors : 0.175350E-02 0.449616E-04 0.0 %
phase factors : 0.131130E-04 0.336231E-06 0.0 %
masking and packing : 0.293188E+00 0.751764E-02 2.2 %
queue fft : 0.110237E+01 0.282660E-01 8.1 %
queue fft (serial) : 0.235706E+00 0.604375E-02 1.7 %
queue fft (message passing): 0.855126E+00 0.219263E-01 6.3 %
>>> JOB COMPLETED AT Tue Dec 1 09:21:15 2015 <<<
****************************************************
* *
* 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 Tue Dec 1 09:21:15 2015 <<<
================ input data ========================
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_29475/O.vpp
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: /dtemp/bylaska/SNWC/tntjob_29475/C.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C1O2-29475.movecs
new_filename: pspw-pbe-C1O2-29475.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
input psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.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 = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
O : 2 C : 1
number of electrons: spin up= 8 ( 8 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 8 ( 8 per task) down= 8 ( 8 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 Tue Dec 1 09:21:27 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3766445180E+02 -0.47186E-06 0.46446E-03
20 -0.3766445268E+02 -0.78571E-07 0.19609E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue Dec 1 09:21:34 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 8.00000 down= 8.00000 (real space)
total energy : -0.3766445268E+02 ( -0.12555E+02/ion)
total orbital energy: -0.9291103686E+01 ( -0.11614E+01/electron)
hartree energy : 0.6011659426E+02 ( 0.75146E+01/electron)
exc-corr energy : -0.8610184255E+01 ( -0.10763E+01/electron)
ion-ion energy : 0.2917769293E+02 ( 0.97259E+01/ion)
kinetic (planewave) : 0.2565769592E+02 ( 0.32072E+01/electron)
V_local (planewave) : -0.1425391966E+03 ( -0.17817E+02/electron)
V_nl (planewave) : -0.1467054879E+01 ( -0.18338E+00/electron)
V_Coul (planewave) : 0.1202331885E+03 ( 0.15029E+02/electron)
V_xc. (planewave) : -0.1117573660E+02 ( -0.13970E+01/electron)
Virial Coefficient : -0.1362117616E+01
orbital energies:
-0.3333276E+00 ( -9.070eV)
-0.3333329E+00 ( -9.071eV)
-0.4579920E+00 ( -12.463eV)
-0.4579951E+00 ( -12.463eV)
-0.4682784E+00 ( -12.743eV)
-0.5135435E+00 ( -13.974eV)
-0.1022616E+01 ( -27.827eV)
-0.1058467E+01 ( -28.803eV)
Total PSPW energy : -0.3766445268E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( -0.0000, 0.0000, 0.0000 )
crystal ( -0.0000, 0.0000, 0.0000 )
== Crystal Dipole ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( -0.00000 0.00000 0.00000)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.064706 -0.000014 -0.000014 )
2 C ( -0.000000 -0.000000 -0.000000 )
3 O ( -0.064706 0.000014 0.000014 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.915077E-01
|F|/nion = 0.305026E-01
max|Fatom|= 0.647057E-01 ( 3.327eV/Angstrom)
output psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
== Timing ==
cputime in seconds
prologue : 0.113348E+02
main loop : 0.706262E+01
epilogue : 0.333049E+00
total : 0.187305E+02
cputime/step: 0.196184E+00 ( 36 evalulations, 15 linesearches)
Time spent doing total step percent
total time : 0.187319E+02 0.520330E+00 100.0 %
i/o time : 0.493403E+01 0.137056E+00 26.3 %
FFTs : 0.383494E+01 0.106526E+00 20.5 %
dot products : 0.121032E+00 0.336199E-02 0.6 %
geodesic : 0.108780E+00 0.302166E-02 0.6 %
ffm_dgemm : 0.289929E-01 0.805359E-03 0.2 %
fmf_dgemm : 0.398811E-01 0.110781E-02 0.2 %
m_diagonalize : 0.118350E-02 0.328749E-04 0.0 %
exchange correlation : 0.197881E+01 0.549670E-01 10.6 %
local pseudopotentials : 0.406151E-01 0.112820E-02 0.2 %
non-local pseudopotentials : 0.675874E-01 0.187743E-02 0.4 %
structure factors : 0.344103E-02 0.955841E-04 0.0 %
phase factors : 0.152578E-04 0.423827E-06 0.0 %
masking and packing : 0.364776E+00 0.101327E-01 1.9 %
queue fft : 0.241204E+01 0.670012E-01 12.9 %
queue fft (serial) : 0.308127E+00 0.855910E-02 1.6 %
queue fft (message passing): 0.208813E+01 0.580036E-01 11.1 %
>>> JOB COMPLETED AT Tue Dec 1 09:21:34 2015 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -37.66445268 0.0D+00 0.06471 0.03050 0.00000 0.00000 68.8
****************************************************
* *
* 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 Tue Dec 1 09:21:34 2015 <<<
================ input data ========================
input psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.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 = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
O : 2 C : 1
number of electrons: spin up= 8 ( 8 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 8 ( 8 per task) down= 8 ( 8 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 Tue Dec 1 09:21:41 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3766729786E+02 -0.53686E-03 0.70976E-01
20 -0.3766825684E+02 -0.77750E-05 0.36512E-04
30 -0.3766827441E+02 -0.21278E-06 0.40649E-06
40 -0.3766827475E+02 -0.74458E-07 0.15797E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue Dec 1 09:21:56 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 8.00000 down= 8.00000 (real space)
total energy : -0.3766827475E+02 ( -0.12556E+02/ion)
total orbital energy: -0.9429625973E+01 ( -0.11787E+01/electron)
hartree energy : 0.6135415671E+02 ( 0.76693E+01/electron)
exc-corr energy : -0.8711385023E+01 ( -0.10889E+01/electron)
ion-ion energy : 0.3051822394E+02 ( 0.10173E+02/ion)
kinetic (planewave) : 0.2612730281E+02 ( 0.32659E+01/electron)
V_local (planewave) : -0.1453748661E+03 ( -0.18172E+02/electron)
V_nl (planewave) : -0.1581707116E+01 ( -0.19771E+00/electron)
V_Coul (planewave) : 0.1227083134E+03 ( 0.15339E+02/electron)
V_xc. (planewave) : -0.1130866902E+02 ( -0.14136E+01/electron)
Virial Coefficient : -0.1360910808E+01
orbital energies:
-0.3343441E+00 ( -9.098eV)
-0.3343496E+00 ( -9.098eV)
-0.4683235E+00 ( -12.744eV)
-0.4748880E+00 ( -12.922eV)
-0.4748911E+00 ( -12.923eV)
-0.5029057E+00 ( -13.685eV)
-0.1045177E+01 ( -28.441eV)
-0.1079934E+01 ( -29.387eV)
Total PSPW energy : -0.3766827475E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0613, 0.0253, 0.0562 )
== Crystal Dipole ==
mu = ( 0.9810, 0.4050, 0.9000 ) au
|mu| = 1.3915 au, 3.5366 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
== Timing ==
cputime in seconds
prologue : 0.666763E+01
main loop : 0.145299E+02
epilogue : 0.325349E+00
total : 0.215229E+02
cputime/step: 0.193732E+00 ( 75 evalulations, 33 linesearches)
Time spent doing total step percent
total time : 0.215242E+02 0.286990E+00 100.0 %
i/o time : 0.456372E+00 0.608496E-02 2.1 %
FFTs : 0.799322E+01 0.106576E+00 37.1 %
dot products : 0.247036E+00 0.329382E-02 1.1 %
geodesic : 0.235169E+00 0.313559E-02 1.1 %
ffm_dgemm : 0.599476E-01 0.799301E-03 0.3 %
fmf_dgemm : 0.865755E-01 0.115434E-02 0.4 %
m_diagonalize : 0.249885E-02 0.333180E-04 0.0 %
exchange correlation : 0.415500E+01 0.553999E-01 19.3 %
local pseudopotentials : 0.132630E-01 0.176840E-03 0.1 %
non-local pseudopotentials : 0.116232E+00 0.154976E-02 0.5 %
structure factors : 0.679265E-02 0.905686E-04 0.0 %
phase factors : 0.138283E-04 0.184377E-06 0.0 %
masking and packing : 0.729699E+00 0.972933E-02 3.4 %
queue fft : 0.500585E+01 0.667447E-01 23.3 %
queue fft (serial) : 0.643836E+00 0.858448E-02 3.0 %
queue fft (message passing): 0.432830E+01 0.577107E-01 20.1 %
>>> JOB COMPLETED AT Tue Dec 1 09:21:56 2015 <<<
Line search:
step= 1.00 grad=-1.3D-02 hess= 9.0D-03 energy= -37.668275 mode=downhill
new step= 0.71 predicted energy= -37.669027
--------
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 O 8.0000 -1.15959081 0.00000000 0.00000000
2 C 6.0000 -0.00000001 -0.00000000 -0.00000001
3 O 8.0000 1.15959082 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
C 12.000000
Effective nuclear repulsion energy (a.u.) 58.4125771338
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000365 0.0000000138 0.0000000306
****************************************************
* *
* 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 Tue Dec 1 09:21:56 2015 <<<
================ input data ========================
input psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.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 = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
O : 2 C : 1
number of electrons: spin up= 8 ( 8 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 8 ( 8 per task) down= 8 ( 8 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 Tue Dec 1 09:22:03 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3766912973E+02 -0.44390E-04 0.60548E-02
20 -0.3766920743E+02 -0.58174E-06 0.29636E-05
30 -0.3766920853E+02 -0.88425E-07 0.20308E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue Dec 1 09:22:14 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 8.00000 down= 8.00000 (real space)
total energy : -0.3766920853E+02 ( -0.12556E+02/ion)
total orbital energy: -0.9388333888E+01 ( -0.11735E+01/electron)
hartree energy : 0.6098766191E+02 ( 0.76235E+01/electron)
exc-corr energy : -0.8681130917E+01 ( -0.10851E+01/electron)
ion-ion energy : 0.3011898508E+02 ( 0.10040E+02/ion)
kinetic (planewave) : 0.2598526820E+02 ( 0.32482E+01/electron)
V_local (planewave) : -0.1445317940E+03 ( -0.18066E+02/electron)
V_nl (planewave) : -0.1548198803E+01 ( -0.19352E+00/electron)
V_Coul (planewave) : 0.1219753238E+03 ( 0.15247E+02/electron)
V_xc. (planewave) : -0.1126893310E+02 ( -0.14086E+01/electron)
Virial Coefficient : -0.1361294477E+01
orbital energies:
-0.3340516E+00 ( -9.090eV)
-0.3340569E+00 ( -9.090eV)
-0.4683255E+00 ( -12.744eV)
-0.4698057E+00 ( -12.784eV)
-0.4698087E+00 ( -12.784eV)
-0.5060014E+00 ( -13.769eV)
-0.1038430E+01 ( -28.257eV)
-0.1073687E+01 ( -29.217eV)
Total PSPW energy : -0.3766920853E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0613, 0.0253, 0.0562 )
== Crystal Dipole ==
mu = ( 0.9810, 0.4050, 0.9000 ) au
|mu| = 1.3915 au, 3.5366 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( -0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 O ( -0.000603 0.000011 0.000011 )
2 C ( 0.000000 0.000000 0.000000 )
3 O ( 0.000603 -0.000011 -0.000011 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.853271E-03
|F|/nion = 0.284424E-03
max|Fatom|= 0.603372E-03 ( 0.031eV/Angstrom)
output psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
== Timing ==
cputime in seconds
prologue : 0.665526E+01
main loop : 0.110528E+02
epilogue : 0.323121E+00
total : 0.180312E+02
cputime/step: 0.193910E+00 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.180329E+02 0.316366E+00 100.0 %
i/o time : 0.454123E+00 0.796707E-02 2.5 %
FFTs : 0.606970E+01 0.106486E+00 33.7 %
dot products : 0.187148E+00 0.328329E-02 1.0 %
geodesic : 0.170417E+00 0.298977E-02 0.9 %
ffm_dgemm : 0.453110E-01 0.794931E-03 0.3 %
fmf_dgemm : 0.663312E-01 0.116371E-02 0.4 %
m_diagonalize : 0.191282E-02 0.335582E-04 0.0 %
exchange correlation : 0.315481E+01 0.553475E-01 17.5 %
local pseudopotentials : 0.337296E-01 0.591747E-03 0.2 %
non-local pseudopotentials : 0.933554E-01 0.163781E-02 0.5 %
structure factors : 0.550212E-02 0.965284E-04 0.0 %
phase factors : 0.162125E-04 0.284429E-06 0.0 %
masking and packing : 0.565796E+00 0.992625E-02 3.1 %
queue fft : 0.378809E+01 0.664577E-01 21.0 %
queue fft (serial) : 0.490251E+00 0.860090E-02 2.7 %
queue fft (message passing): 0.327228E+01 0.574085E-01 18.1 %
>>> JOB COMPLETED AT Tue Dec 1 09:22:14 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -37.66920853 -4.8D-03 0.00060 0.00028 0.03333 0.07069 108.5
ok
****************************************************
* *
* 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 Tue Dec 1 09:22:14 2015 <<<
================ input data ========================
input psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.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 = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
O : 2 C : 1
number of electrons: spin up= 8 ( 8 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 8 ( 8 per task) down= 8 ( 8 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 Tue Dec 1 09:22:21 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3766920899E+02 -0.30116E-07 0.31471E-05
20 -0.3766920902E+02 -0.21323E-07 0.15261E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue Dec 1 09:22:26 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 8.00000 down= 8.00000 (real space)
total energy : -0.3766920902E+02 ( -0.12556E+02/ion)
total orbital energy: -0.9387411889E+01 ( -0.11734E+01/electron)
hartree energy : 0.6097940189E+02 ( 0.76224E+01/electron)
exc-corr energy : -0.8680452845E+01 ( -0.10851E+01/electron)
ion-ion energy : 0.3011001414E+02 ( 0.10037E+02/ion)
kinetic (planewave) : 0.2598197022E+02 ( 0.32477E+01/electron)
V_local (planewave) : -0.1445127687E+03 ( -0.18064E+02/electron)
V_nl (planewave) : -0.1547373774E+01 ( -0.19342E+00/electron)
V_Coul (planewave) : 0.1219588038E+03 ( 0.15245E+02/electron)
V_xc. (planewave) : -0.1126804347E+02 ( -0.14085E+01/electron)
Virial Coefficient : -0.1361304851E+01
orbital energies:
-0.3340414E+00 ( -9.090eV)
-0.3340467E+00 ( -9.090eV)
-0.4683224E+00 ( -12.744eV)
-0.4696950E+00 ( -12.781eV)
-0.4696979E+00 ( -12.781eV)
-0.5060683E+00 ( -13.771eV)
-0.1038283E+01 ( -28.253eV)
-0.1073551E+01 ( -29.213eV)
Total PSPW energy : -0.3766920902E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( -0.0000, 0.0000, 0.0000 )
crystal ( -0.0422, 0.0321, 0.0596 )
== Crystal Dipole ==
mu = ( -0.6750, 0.5130, 0.9540 ) au
|mu| = 1.2762 au, 3.2437 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
== Timing ==
cputime in seconds
prologue : 0.666831E+01
main loop : 0.526383E+01
epilogue : 0.320842E+00
total : 0.122530E+02
cputime/step: 0.194957E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.122546E+02 0.453875E+00 100.0 %
i/o time : 0.452313E+00 0.167523E-01 3.7 %
FFTs : 0.289655E+01 0.107280E+00 23.6 %
dot products : 0.781471E-01 0.289434E-02 0.6 %
geodesic : 0.763571E-01 0.282804E-02 0.6 %
ffm_dgemm : 0.204380E-01 0.756962E-03 0.2 %
fmf_dgemm : 0.292203E-01 0.108223E-02 0.2 %
m_diagonalize : 0.883332E-03 0.327160E-04 0.0 %
exchange correlation : 0.149124E+01 0.552312E-01 12.2 %
local pseudopotentials : 0.132742E-01 0.491637E-03 0.1 %
non-local pseudopotentials : 0.366046E-01 0.135573E-02 0.3 %
structure factors : 0.249834E-02 0.925310E-04 0.0 %
phase factors : 0.152588E-04 0.565140E-06 0.0 %
masking and packing : 0.276265E+00 0.102321E-01 2.3 %
queue fft : 0.180807E+01 0.669654E-01 14.8 %
queue fft (serial) : 0.232735E+00 0.861980E-02 1.9 %
queue fft (message passing): 0.156335E+01 0.579018E-01 12.8 %
>>> JOB COMPLETED AT Tue Dec 1 09:22:26 2015 <<<
Line search:
step= 1.00 grad=-7.9D-07 hess= 3.0D-07 energy= -37.669209 mode=downhill
new step= 1.32 predicted energy= -37.669209
--------
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 O 8.0000 -1.16004771 0.00000000 0.00000000
2 C 6.0000 0.00000001 -0.00000000 -0.00000001
3 O 8.0000 1.16004770 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
C 12.000000
Effective nuclear repulsion energy (a.u.) 58.3895710959
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000366 0.0000000112 0.0000000212
****************************************************
* *
* 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 Tue Dec 1 09:22:26 2015 <<<
================ input data ========================
input psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.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 = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
O : 2 C : 1
number of electrons: spin up= 8 ( 8 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 8 ( 8 per task) down= 8 ( 8 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 Tue Dec 1 09:22:33 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3766920898E+02 -0.71299E-08 0.32131E-06
20 -0.3766920898E+02 -0.54390E-08 0.57002E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue Dec 1 09:22:38 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 8.00000 down= 8.00000 (real space)
total energy : -0.3766920898E+02 ( -0.12556E+02/ion)
total orbital energy: -0.9387361209E+01 ( -0.11734E+01/electron)
hartree energy : 0.6097648131E+02 ( 0.76221E+01/electron)
exc-corr energy : -0.8680200411E+01 ( -0.10850E+01/electron)
ion-ion energy : 0.3010712260E+02 ( 0.10036E+02/ion)
kinetic (planewave) : 0.2598079695E+02 ( 0.32476E+01/electron)
V_local (planewave) : -0.1445063436E+03 ( -0.18063E+02/electron)
V_nl (planewave) : -0.1547065849E+01 ( -0.19338E+00/electron)
V_Coul (planewave) : 0.1219529626E+03 ( 0.15244E+02/electron)
V_xc. (planewave) : -0.1126771135E+02 ( -0.14085E+01/electron)
Virial Coefficient : -0.1361319217E+01
orbital energies:
-0.3340547E+00 ( -9.090eV)
-0.3340600E+00 ( -9.090eV)
-0.4683378E+00 ( -12.744eV)
-0.4696728E+00 ( -12.781eV)
-0.4696757E+00 ( -12.781eV)
-0.5061058E+00 ( -13.772eV)
-0.1038252E+01 ( -28.252eV)
-0.1073522E+01 ( -29.212eV)
Total PSPW energy : -0.3766920898E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0000, 0.0000 )
spin down ( -0.0000, 0.0000, 0.0000 )
total ( -0.0000, 0.0000, 0.0000 )
ionic ( -0.0000, 0.0000, 0.0000 )
crystal ( -0.0613, 0.0129, 0.0439 )
== Crystal Dipole ==
mu = ( -0.9810, 0.2070, 0.7020 ) au
|mu| = 1.2239 au, 3.1106 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
Translation force removed: ( 0.00000 -0.00000 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 O ( 0.000231 0.000011 0.000011 )
2 C ( -0.000000 -0.000000 -0.000000 )
3 O ( -0.000231 -0.000011 -0.000011 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.327955E-03
|F|/nion = 0.109318E-03
max|Fatom|= 0.231921E-03 ( 0.012eV/Angstrom)
output psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
== Timing ==
cputime in seconds
prologue : 0.665790E+01
main loop : 0.531124E+01
epilogue : 0.325146E+00
total : 0.122943E+02
cputime/step: 0.196713E+00 ( 27 evalulations, 11 linesearches)
Time spent doing total step percent
total time : 0.122959E+02 0.455404E+00 100.0 %
i/o time : 0.456542E+00 0.169090E-01 3.7 %
FFTs : 0.289550E+01 0.107241E+00 23.5 %
dot products : 0.928786E-01 0.343995E-02 0.8 %
geodesic : 0.788560E-01 0.292059E-02 0.6 %
ffm_dgemm : 0.217846E-01 0.806836E-03 0.2 %
fmf_dgemm : 0.291716E-01 0.108043E-02 0.2 %
m_diagonalize : 0.889053E-03 0.329279E-04 0.0 %
exchange correlation : 0.148911E+01 0.551522E-01 12.1 %
local pseudopotentials : 0.336673E-01 0.124694E-02 0.3 %
non-local pseudopotentials : 0.443103E-01 0.164112E-02 0.4 %
structure factors : 0.279088E-02 0.103366E-03 0.0 %
phase factors : 0.150194E-04 0.556273E-06 0.0 %
masking and packing : 0.262406E+00 0.971874E-02 2.1 %
queue fft : 0.181508E+01 0.672253E-01 14.8 %
queue fft (serial) : 0.229007E+00 0.848172E-02 1.9 %
queue fft (message passing): 0.157418E+01 0.583028E-01 12.8 %
>>> JOB COMPLETED AT Tue Dec 1 09:22:39 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -37.66920898 -4.6D-07 0.00023 0.00011 0.00041 0.00086 133.0
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -37.66920898 -4.6D-07 0.00023 0.00011 0.00041 0.00086 133.0
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.16004771 0.00000000 0.00000000
2 C 6.0000 0.00000001 -0.00000000 -0.00000001
3 O 8.0000 1.16004770 0.00000000 0.00000000
Atomic Mass
-----------
O 15.994910
C 12.000000
Effective nuclear repulsion energy (a.u.) 58.3895710959
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000366 0.0000000112 0.0000000212
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.19217 | 1.16005
3 O | 2 C | 2.19217 | 1.16005
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 C | 3 O | 180.00
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Task times cpu: 100.1s wall: 113.4s
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 Tue Dec 1 09:22:39 2015 <<<
================ input data ========================
input psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.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 = PBE96 (White and Bird) parameterization
elements involved in the cluster:
1: 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
2: C valence charge: 4.0000 lmax= 2
comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
aperiodic cutoff radius : 1.000
cutoff = 0.800 0.850 0.850
total charge: 0.000
atomic composition:
O : 2 C : 1
number of electrons: spin up= 8 ( 8 per task) down= 8 ( 8 per task) (Fourier space)
number of orbitals : spin up= 8 ( 8 per task) down= 8 ( 8 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 Tue Dec 1 09:22:45 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3766920899E+02 -0.22657E-08 0.46080E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Tue Dec 1 09:22:46 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 8.00000 down= 8.00000 (real space)
total energy : -0.3766920899E+02 ( -0.12556E+02/ion)
total orbital energy: -0.9387359793E+01 ( -0.11734E+01/electron)
hartree energy : 0.6097648268E+02 ( 0.76221E+01/electron)
exc-corr energy : -0.8680200268E+01 ( -0.10850E+01/electron)
ion-ion energy : 0.3010712260E+02 ( 0.10036E+02/ion)
kinetic (planewave) : 0.2598079762E+02 ( 0.32476E+01/electron)
V_local (planewave) : -0.1445063474E+03 ( -0.18063E+02/electron)
V_nl (planewave) : -0.1547064202E+01 ( -0.19338E+00/electron)
V_Coul (planewave) : 0.1219529654E+03 ( 0.15244E+02/electron)
V_xc. (planewave) : -0.1126771116E+02 ( -0.14085E+01/electron)
Virial Coefficient : -0.1361319153E+01
orbital energies:
-0.3340548E+00 ( -9.090eV)
-0.3340601E+00 ( -9.090eV)
-0.4683380E+00 ( -12.744eV)
-0.4696725E+00 ( -12.781eV)
-0.4696754E+00 ( -12.781eV)
-0.5061060E+00 ( -13.772eV)
-0.1038252E+01 ( -28.252eV)
-0.1073522E+01 ( -29.212eV)
Total PSPW energy : -0.3766920899E+02
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0000, 0.0000, 0.0000 )
spin down ( -0.0000, 0.0000, 0.0000 )
total ( -0.0000, 0.0000, 0.0000 )
ionic ( -0.0000, 0.0000, 0.0000 )
crystal ( -0.0613, 0.0129, 0.0439 )
== Crystal Dipole ==
mu = ( -0.9810, 0.2070, 0.7020 ) au
|mu| = 1.2239 au, 3.1106 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( 0.0000, -0.0000, -0.0000 ) au
|mu| = 0.0000 au, 0.0000 Debye
output psi filename:/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
== Timing ==
cputime in seconds
prologue : 0.664718E+01
main loop : 0.993735E+00
epilogue : 0.323631E+00
total : 0.796455E+01
cputime/step: 0.198747E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.796619E+01 0.159324E+01 100.0 %
i/o time : 0.454880E+00 0.909760E-01 5.7 %
FFTs : 0.543210E+00 0.108642E+00 6.8 %
dot products : 0.120828E-01 0.241655E-02 0.2 %
geodesic : 0.745630E-02 0.149126E-02 0.1 %
ffm_dgemm : 0.184369E-02 0.368739E-03 0.0 %
fmf_dgemm : 0.298714E-02 0.597428E-03 0.0 %
m_diagonalize : 0.152109E-03 0.304218E-04 0.0 %
exchange correlation : 0.274308E+00 0.548616E-01 3.4 %
local pseudopotentials : 0.132599E-01 0.265198E-02 0.2 %
non-local pseudopotentials : 0.846601E-02 0.169320E-02 0.1 %
structure factors : 0.594607E-03 0.118921E-03 0.0 %
phase factors : 0.159730E-04 0.319461E-05 0.0 %
masking and packing : 0.647586E-01 0.129517E-01 0.8 %
queue fft : 0.328571E+00 0.657142E-01 4.1 %
queue fft (serial) : 0.434254E-01 0.868508E-02 0.5 %
queue fft (message passing): 0.282792E+00 0.565585E-01 3.5 %
>>> JOB COMPLETED AT Tue Dec 1 09:22:47 2015 <<<
Saving state for pspw with suffix hess
/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 141.2 date: Tue Dec 1 09:22:47 2015
Fixed ion positions: 2 3
Total PSPW energy : -0.3766916205E+02
== Timing ==
cputime in seconds
prologue : 0.664892E+01
main loop : 0.966575E+01
epilogue : 0.334603E+00
total : 0.166493E+02
cputime/step: 0.197260E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:23:03 2015 <<<
atom: 1 xyz: 1(-) wall time: 157.9 date: Tue Dec 1 09:23:03 2015
Fixed ion positions: 2 3
Total PSPW energy : -0.3766915725E+02
== Timing ==
cputime in seconds
prologue : 0.664736E+01
main loop : 0.970261E+01
epilogue : 0.327677E+00
total : 0.166776E+02
cputime/step: 0.198012E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:23:20 2015 <<<
atom: 1 xyz: 2(+) wall time: 174.7 date: Tue Dec 1 09:23:20 2015
Fixed ion positions: 2 3
Total PSPW energy : -0.3766920726E+02
== Timing ==
cputime in seconds
prologue : 0.664871E+01
main loop : 0.101744E+02
epilogue : 0.330354E+00
total : 0.171535E+02
cputime/step: 0.199499E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:23:38 2015 <<<
atom: 1 xyz: 2(-) wall time: 192.0 date: Tue Dec 1 09:23:38 2015
Fixed ion positions: 2 3
Total PSPW energy : -0.3766920702E+02
== Timing ==
cputime in seconds
prologue : 0.664879E+01
main loop : 0.100763E+02
epilogue : 0.319980E+00
total : 0.170451E+02
cputime/step: 0.197574E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:23:55 2015 <<<
atom: 1 xyz: 3(+) wall time: 209.2 date: Tue Dec 1 09:23:55 2015
Fixed ion positions: 2 3
Total PSPW energy : -0.3766920726E+02
== Timing ==
cputime in seconds
prologue : 0.664678E+01
main loop : 0.101679E+02
epilogue : 0.326940E+00
total : 0.171417E+02
cputime/step: 0.199371E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:24:12 2015 <<<
atom: 1 xyz: 3(-) wall time: 226.5 date: Tue Dec 1 09:24:12 2015
Fixed ion positions: 2 3
Total PSPW energy : -0.3766920702E+02
== Timing ==
cputime in seconds
prologue : 0.664751E+01
main loop : 0.101350E+02
epilogue : 0.324652E+00
total : 0.171072E+02
cputime/step: 0.198726E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:24:29 2015 <<<
atom: 2 xyz: 1(+) wall time: 243.7 date: Tue Dec 1 09:24:29 2015
Fixed ion positions: 3
Total PSPW energy : -0.3766911838E+02
== Timing ==
cputime in seconds
prologue : 0.665116E+01
main loop : 0.975462E+01
epilogue : 0.331570E+00
total : 0.167373E+02
cputime/step: 0.199074E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:24:46 2015 <<<
atom: 2 xyz: 1(-) wall time: 260.5 date: Tue Dec 1 09:24:46 2015
Fixed ion positions: 3
Total PSPW energy : -0.3766911838E+02
== Timing ==
cputime in seconds
prologue : 0.664530E+01
main loop : 0.971840E+01
epilogue : 0.327957E+00
total : 0.166917E+02
cputime/step: 0.198335E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:25:03 2015 <<<
atom: 2 xyz: 2(+) wall time: 277.3 date: Tue Dec 1 09:25:03 2015
Fixed ion positions: 3
Total PSPW energy : -0.3766920154E+02
== Timing ==
cputime in seconds
prologue : 0.664552E+01
main loop : 0.794414E+01
epilogue : 0.324794E+00
total : 0.149145E+02
cputime/step: 0.198604E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:25:18 2015 <<<
atom: 2 xyz: 2(-) wall time: 292.4 date: Tue Dec 1 09:25:18 2015
Fixed ion positions: 3
Total PSPW energy : -0.3766920154E+02
== Timing ==
cputime in seconds
prologue : 0.664660E+01
main loop : 0.796560E+01
epilogue : 0.339197E+00
total : 0.149514E+02
cputime/step: 0.199140E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:25:33 2015 <<<
atom: 2 xyz: 3(+) wall time: 307.4 date: Tue Dec 1 09:25:33 2015
Fixed ion positions: 3
Total PSPW energy : -0.3766920154E+02
== Timing ==
cputime in seconds
prologue : 0.665343E+01
main loop : 0.803547E+01
epilogue : 0.326828E+00
total : 0.150157E+02
cputime/step: 0.200887E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:25:48 2015 <<<
atom: 2 xyz: 3(-) wall time: 322.6 date: Tue Dec 1 09:25:48 2015
Fixed ion positions: 3
Total PSPW energy : -0.3766920154E+02
== Timing ==
cputime in seconds
prologue : 0.664954E+01
main loop : 0.795978E+01
epilogue : 0.327673E+00
total : 0.149370E+02
cputime/step: 0.198995E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:26:03 2015 <<<
atom: 3 xyz: 1(+) wall time: 337.6 date: Tue Dec 1 09:26:03 2015
Total PSPW energy : -0.3766915725E+02
== Timing ==
cputime in seconds
prologue : 0.664812E+01
main loop : 0.973551E+01
epilogue : 0.330857E+00
total : 0.167145E+02
cputime/step: 0.198684E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:26:20 2015 <<<
atom: 3 xyz: 1(-) wall time: 354.4 date: Tue Dec 1 09:26:20 2015
Total PSPW energy : -0.3766916205E+02
== Timing ==
cputime in seconds
prologue : 0.665016E+01
main loop : 0.972163E+01
epilogue : 0.325444E+00
total : 0.166972E+02
cputime/step: 0.198401E+00 ( 49 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:26:37 2015 <<<
atom: 3 xyz: 2(+) wall time: 371.2 date: Tue Dec 1 09:26:37 2015
Total PSPW energy : -0.3766920702E+02
== Timing ==
cputime in seconds
prologue : 0.664687E+01
main loop : 0.101548E+02
epilogue : 0.329361E+00
total : 0.171310E+02
cputime/step: 0.199113E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:26:54 2015 <<<
atom: 3 xyz: 2(-) wall time: 388.5 date: Tue Dec 1 09:26:54 2015
Total PSPW energy : -0.3766920726E+02
== Timing ==
cputime in seconds
prologue : 0.664621E+01
main loop : 0.101128E+02
epilogue : 0.328107E+00
total : 0.170871E+02
cputime/step: 0.198289E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:27:11 2015 <<<
atom: 3 xyz: 3(+) wall time: 405.7 date: Tue Dec 1 09:27:11 2015
Total PSPW energy : -0.3766920702E+02
== Timing ==
cputime in seconds
prologue : 0.664352E+01
main loop : 0.101526E+02
epilogue : 0.329783E+00
total : 0.171259E+02
cputime/step: 0.199071E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:27:28 2015 <<<
atom: 3 xyz: 3(-) wall time: 422.9 date: Tue Dec 1 09:27:28 2015
Total PSPW energy : -0.3766920726E+02
== Timing ==
cputime in seconds
prologue : 0.664892E+01
main loop : 0.101007E+02
epilogue : 0.331807E+00
total : 0.170814E+02
cputime/step: 0.198053E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Tue Dec 1 09:27:46 2015 <<<
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.9870 0.0002 0.0002 -0.9145 0.0000 0.0000 -0.0653 -0.0000
2 0.0002 0.0373 0.0002 0.0000 -0.0749 -0.0000 -0.0001 0.0243
3 0.0002 0.0002 0.0373 0.0000 -0.0000 -0.0749 -0.0001 -0.0001
4 -0.9145 0.0000 0.0000 1.8118 0.0000 0.0000 -0.9297 0.0000
5 0.0000 -0.0749 -0.0000 0.0000 0.1490 -0.0001 0.0000 -0.0722
6 0.0000 -0.0000 -0.0749 0.0000 -0.0001 0.1490 0.0000 -0.0000
7 -0.0653 -0.0001 -0.0001 -0.9297 0.0000 0.0000 0.9870 0.0002
8 -0.0000 0.0243 -0.0001 0.0000 -0.0722 -0.0000 0.0002 0.0373
9 -0.0000 -0.0001 0.0243 0.0000 -0.0000 -0.0722 0.0002 0.0002
9
1 -0.0000
2 -0.0001
3 0.0243
4 0.0000
5 -0.0000
6 -0.0722
7 0.0002
8 0.0002
9 0.0373
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -1.0410 [ -5.0000]
d_dipole_x/ = 0.0002 [ 0.0008]
d_dipole_x/ = 0.0002 [ 0.0008]
d_dipole_x/ = 2.1723 [ 10.4341]
d_dipole_x/ = 0.0000 [ 0.0001]
d_dipole_x/ = 0.0000 [ 0.0001]
d_dipole_x/ = -1.0410 [ -5.0000]
d_dipole_x/ = 0.0002 [ 0.0008]
d_dipole_x/ = 0.0002 [ 0.0008]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0002 [ -0.0011]
d_dipole_y/ = -0.2353 [ -1.1302]
d_dipole_y/ = -0.0000 [ -0.0000]
d_dipole_y/ = 0.0002 [ 0.0012]
d_dipole_y/ = 0.4665 [ 2.2409]
d_dipole_y/ = -0.0001 [ -0.0003]
d_dipole_y/ = -0.0002 [ -0.0011]
d_dipole_y/ = -0.2353 [ -1.1302]
d_dipole_y/ = -0.0000 [ -0.0000]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0002 [ -0.0011]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.2353 [ -1.1302]
d_dipole_z/ = 0.0002 [ 0.0012]
d_dipole_z/ = -0.0001 [ -0.0003]
d_dipole_z/ = 0.4665 [ 2.2409]
d_dipole_z/ = -0.0002 [ -0.0011]
d_dipole_z/ = -0.0000 [ -0.0000]
d_dipole_z/ = -0.2353 [ -1.1302]
triangle hessian written to
/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.hess
derivative dipole written to
/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.fd_ddipole
Deleting state for pspw with suffix hess
/dtemp/bylaska/SNWC/tntjob_29475/pspw-pbe-C1O2-29475.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
--------------------------------------------------------------------------
O 1 -2.1921723D+00 2.8062505D-09 5.3019984D-09 1.5994910D+01
C 2 1.8293144D-08 -5.6124917D-09 -1.0603997D-08 1.2000000D+01
O 3 2.1921723D+00 2.8062504D-09 5.3019981D-09 1.5994910D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9
----- ----- ----- ----- -----
1 6.17102D+01
2 1.19176D-02 2.33039D+00
3 1.19173D-02 1.04948D-02 2.33039D+00
4 -6.60096D+01 2.11212D-03 2.11241D-03 1.50982D+02
5 8.60702D-05 -5.40657D+00 -4.44775D-04 1.43690D-04 1.24176D+01
6 8.63262D-05 -4.44775D-04 -5.40657D+00 1.43516D-04 -7.22364D-03 1.24176D+01
7 -4.08357D+00 -4.42924D-03 -4.42925D-03 -6.71033D+01 2.23839D-04 2.23786D-04 6.17102D+01
8 -2.20616D-03 1.51637D+00 -3.94924D-03 1.03192D-03 -5.20845D+00 -6.29568D-04 1.19179D-02 2.33039D+00
9 -2.20608D-03 -3.94925D-03 1.51637D+00 1.03174D-03 -6.29568D-04 -5.20845D+00 1.19178D-02 1.04947D-02 2.33039D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -141.89 -116.90 -116.29 145.61 148.20 665.75
1 0.14903 0.00000 0.00625 -0.00000 -0.00020 0.00004
2 -0.00471 0.11464 0.11438 0.11859 0.11870 0.06375
3 -0.00471 -0.11464 0.11438 -0.11859 0.11870 0.06375
4 0.15203 0.00000 0.00639 -0.00000 -0.00014 0.00005
5 -0.00425 0.10234 0.10239 -0.00413 -0.00404 -0.17649
6 -0.00425 -0.10234 0.10239 0.00413 -0.00404 -0.17649
7 0.15119 0.00000 0.00635 -0.00000 -0.00008 0.00005
8 -0.00440 0.10129 0.10128 -0.13109 -0.13099 0.06186
9 -0.00440 -0.10129 0.10128 0.13109 -0.13099 0.06186
7 8 9
Frequency 665.87 1318.55 2352.14
1 0.00000 -0.17815 0.09239
2 0.06368 -0.00004 0.00000
3 -0.06367 -0.00004 0.00000
4 0.00000 0.00019 -0.24531
5 -0.17657 0.00000 -0.00000
6 0.17656 0.00000 -0.00000
7 0.00000 0.17545 0.09400
8 0.06178 0.00004 0.00000
9 -0.06178 0.00004 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -141.889 || 0.085 0.001 0.001
2 -116.900 || 0.000 -0.015 0.015
3 -116.295 || 0.004 -0.014 -0.014
4 145.614 || -0.000 0.005 -0.005
5 148.205 || 0.000 -0.005 -0.005
6 665.751 || 0.000 -0.537 -0.537
7 665.873 || -0.000 -0.538 0.537
8 1318.545 || 0.015 0.000 0.000
9 2352.137 || -3.492 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -141.889 || 0.000315 0.007 0.307 0.049
2 -116.900 || 0.000019 0.000 0.018 0.003
3 -116.295 || 0.000019 0.000 0.018 0.003
4 145.614 || 0.000002 0.000 0.002 0.000
5 148.205 || 0.000002 0.000 0.002 0.000
6 665.751 || 0.025037 0.578 24.407 3.893
7 665.873 || 0.025045 0.578 24.416 3.894
8 1318.545 || 0.000010 0.000 0.010 0.002
9 2352.137 || 0.528420 12.191 515.130 82.156
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:4.2100D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9
----- ----- ----- ----- -----
1 6.11793D+01
2 5.28566D-04 2.27043D+00
3 5.28372D-04 -1.35127D-04 2.27043D+00
4 -6.56696D+01 -7.46841D-04 -7.46529D-04 1.52475D+02
5 -1.22073D-03 -5.24250D+00 3.12014D-04 1.72507D-03 1.21051D+01
6 -1.22051D-03 3.12014D-04 -5.24250D+00 1.72487D-03 -7.20450D-04 1.21051D+01
7 -4.29872D+00 1.18320D-04 1.18244D-04 -6.63987D+01 -2.73461D-04 -2.73510D-04 6.18109D+01
8 5.28784D-04 2.27043D+00 -1.35127D-04 -7.47348D-04 -5.24250D+00 3.12014D-04 1.18541D-04 2.27043D+00
9 5.28785D-04 -1.35127D-04 2.27043D+00 -7.47487D-04 3.12014D-04 -5.24250D+00 1.18661D-04 -1.35127D-04 2.27043D+00
center of mass
--------------
x = -0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 153.730898489421 -0.000000000000
0.000000000000 -0.000000000000 153.730898489421
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.391595 cm-1 ( 0.563405 K)
C= 0.391595 cm-1 ( 0.563405 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Linear Molecule
Zero-Point correction to Energy = 7.143 kcal/mol ( 0.011383 au)
Thermal correction to Energy = 8.791 kcal/mol ( 0.014009 au)
Thermal correction to Enthalpy = 9.383 kcal/mol ( 0.014953 au)
Total Entropy = 52.428 cal/mol-K
- Translational = 37.253 cal/mol-K (mol. weight = 43.9898)
- Rotational = 14.443 cal/mol-K (symmetry # = 1)
- Vibrational = 0.731 cal/mol-K
Cv (constant volume heat capacity) = 6.910 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 1.986 cal/mol-K
- Vibrational = 1.944 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 0.00 663.20
1 -0.15077 -0.00000 -0.00000 0.00000 0.00000 -0.00001
2 0.00000 -0.00000 -0.00000 0.00000 0.23236 0.06530
3 0.00000 -0.00000 -0.00000 0.23236 0.00000 0.06530
4 -0.15077 0.00000 0.00000 -0.00000 -0.00000 0.00000
5 0.00000 0.00000 0.11472 -0.00000 0.09783 -0.17407
6 0.00000 0.11472 0.00000 0.09783 -0.00000 -0.17407
7 -0.15077 -0.00000 -0.00000 0.00000 0.00000 0.00000
8 0.00000 -0.00000 0.22945 0.00000 -0.03670 0.06530
9 0.00000 0.22945 -0.00000 -0.03670 0.00000 0.06530
7 8 9
P.Frequency 663.24 1318.52 2353.84
1 -0.00000 -0.17719 0.09160
2 0.06530 -0.00000 0.00000
3 -0.06530 -0.00000 0.00000
4 0.00000 0.00103 -0.24617
5 -0.17407 0.00000 -0.00000
6 0.17407 0.00000 -0.00000
7 0.00000 0.17642 0.09309
8 0.06530 -0.00000 0.00000
9 -0.06530 -0.00000 0.00000
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.065 0.000 0.000
2 -0.000 || 0.000 -0.000 -0.002
3 0.000 || 0.000 -0.002 -0.000
4 0.000 || 0.000 -0.000 -0.002
5 0.000 || 0.000 -0.002 -0.000
6 663.202 || 0.000 -0.538 -0.538
7 663.241 || 0.000 -0.538 0.538
8 1318.525 || 0.015 0.000 0.000
9 2353.838 || -3.492 -0.000 -0.000
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000186 0.004 0.181 0.029
2 -0.000 || 0.000000 0.000 0.000 0.000
3 0.000 || 0.000000 0.000 0.000 0.000
4 0.000 || 0.000000 0.000 0.000 0.000
5 0.000 || 0.000000 0.000 0.000 0.000
6 663.202 || 0.025056 0.578 24.426 3.896
7 663.241 || 0.025066 0.578 24.435 3.897
8 1318.525 || 0.000009 0.000 0.009 0.001
9 2353.838 || 0.528551 12.194 515.258 82.177
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 265.5s wall: 307.3s
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 298 19
current total bytes 0 0
maximum total bytes 46469256 7257384
maximum total K-bytes 46470 7258
maximum total M-bytes 47 8
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. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
F. Aquino, S. Hirata, M. T. Hackler, 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, 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: 367.6s wall: 440.4s
##################### 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.