Results from an EMSL Arrows Calculation
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##################### start nwoutput #######################
nwout file for Id=11693
archive.emsl.pnl.gov:chemdb2/28/14/pspw-pbe-C7H5N3O6-28175.out-2015-11-14-2:33:42
argument 1 = /people/bylaska/Projects/SNWC/tntjob_28175/pspw-C7H5N3O6-28658-2015-11-14-8:31:36.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Projects/SNWC/tntjob_28175
scratch_dir /dev/shm/bylaska
title "swnc: ov theory=pspw xc=pbe formula=C7H5N3O6 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]:osmiles machinejob:constance "
echo
start pspw-pbe-C7H5N3O6-28175
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 0.78920 0.01510 0.00950
C 2.29550 0.06760 0.01180
C 3.00740 1.28290 -0.05070
C 4.41110 1.34080 -0.03650
C 5.13950 0.14780 0.01830
C 4.48130 -1.08580 0.05600
C 3.07670 -1.10690 0.04430
N 2.44440 -2.41940 0.05750
O 2.71500 -3.18220 -0.87710
O 1.70180 -2.66880 1.01360
N 6.60840 0.19160 0.01630
O 7.21180 -0.88620 0.07290
O 7.14480 1.30540 -0.03550
N 2.30530 2.55570 -0.14930
O 2.56560 3.26630 -1.12710
O 1.52170 2.83110 0.76650
H 0.34420 0.93090 0.41020
H 0.41990 -0.79140 0.65150
H 0.42140 -0.13840 -1.00970
H 4.91720 2.30610 -0.07600
H 5.04090 -2.02100 0.08600
end
nwpw
simulation_cell
fcc 38.0
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 = node383.local
program = /scratch/nwchem
date = Sat Nov 14 00:31:45 2015
compiled = Fri_Nov_13_11:58:50_2015
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27707
ga revision = 10586
input = /people/bylaska/Projects/SNWC/tntjob_28175/pspw-C7H5N3O6-28658-2015-11-14-8:31:36.nw
prefix = pspw-pbe-C7H5N3O6-28175.
data base = /people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.db
status = startup
nproc = 24
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 = /people/bylaska/Projects/SNWC/tntjob_28175
0 scratch = /dev/shm/bylaska
NWChem Input Module
-------------------
swnc: ov theory=pspw xc=pbe formula=C7H5N3O6 charge=0 mult=1 vtag= osmiles:CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]:osmiles machinejob:constance
--------------------------------------------------------------------------------
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 -2.76890431 -0.08727328 0.02367155
2 C 6.0000 -1.26260431 -0.03477328 0.02597155
3 C 6.0000 -0.55070431 1.18052672 -0.03652845
4 C 6.0000 0.85299569 1.23842672 -0.02232845
5 C 6.0000 1.58139569 0.04542672 0.03247155
6 C 6.0000 0.92319569 -1.18817328 0.07017155
7 C 6.0000 -0.48140431 -1.20927328 0.05847155
8 N 7.0000 -1.11370431 -2.52177328 0.07167155
9 O 8.0000 -0.84310431 -3.28457328 -0.86292845
10 O 8.0000 -1.85630431 -2.77117328 1.02777155
11 N 7.0000 3.05029569 0.08922672 0.03047155
12 O 8.0000 3.65369569 -0.98857328 0.08707155
13 O 8.0000 3.58669569 1.20302672 -0.02132845
14 N 7.0000 -1.25280431 2.45332672 -0.13512845
15 O 8.0000 -0.99250431 3.16392672 -1.11292845
16 O 8.0000 -2.03640431 2.72872672 0.78067155
17 H 1.0000 -3.21390431 0.82852672 0.42437155
18 H 1.0000 -3.13820431 -0.89377328 0.66567155
19 H 1.0000 -3.13670431 -0.24077328 -0.99552845
20 H 1.0000 1.35909569 2.20372672 -0.06182845
21 H 1.0000 1.48279569 -2.12337328 0.10017155
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1092.9953076326
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 1.50722
2 Stretch 1 17 1.09420
3 Stretch 1 18 1.09498
4 Stretch 1 19 1.09435
5 Stretch 2 3 1.40984
6 Stretch 2 7 1.41095
7 Stretch 3 4 1.40497
8 Stretch 3 14 1.45694
9 Stretch 4 5 1.39886
10 Stretch 4 20 1.09064
11 Stretch 5 6 1.39872
12 Stretch 5 11 1.46955
13 Stretch 6 7 1.40481
14 Stretch 6 21 1.09025
15 Stretch 7 8 1.45693
16 Stretch 8 9 1.23635
17 Stretch 8 10 1.23603
18 Stretch 11 12 1.23651
19 Stretch 11 13 1.23732
20 Stretch 14 15 1.23645
21 Stretch 14 16 1.23635
22 Bend 1 2 3 122.31682
23 Bend 1 2 7 121.62604
24 Bend 2 1 17 112.13129
25 Bend 2 1 18 111.21208
26 Bend 2 1 19 110.01046
27 Bend 2 3 4 122.65442
28 Bend 2 3 14 120.84554
29 Bend 2 7 6 122.77060
30 Bend 2 7 8 120.65171
31 Bend 3 2 7 116.04000
32 Bend 3 4 5 119.04453
33 Bend 3 4 20 119.98208
34 Bend 3 14 15 117.00971
35 Bend 3 14 16 116.73707
36 Bend 4 3 14 116.49673
37 Bend 4 5 6 120.54280
38 Bend 4 5 11 119.67006
39 Bend 5 4 20 120.97158
40 Bend 5 6 7 118.91594
41 Bend 5 6 21 121.04618
42 Bend 5 11 12 117.49872
43 Bend 5 11 13 117.40075
44 Bend 6 5 11 119.78104
45 Bend 6 7 8 116.57618
46 Bend 7 6 21 120.03607
47 Bend 7 8 9 116.99918
48 Bend 7 8 10 116.71300
49 Bend 9 8 10 126.28034
50 Bend 12 11 13 125.09958
51 Bend 15 14 16 126.24147
52 Bend 17 1 18 105.34215
53 Bend 17 1 19 108.76985
54 Bend 18 1 19 109.23139
55 Torsion 1 2 3 4 179.39365
56 Torsion 1 2 3 14 -1.29167
57 Torsion 1 2 7 6 -179.57186
58 Torsion 1 2 7 8 0.88901
59 Torsion 2 3 4 5 1.14357
60 Torsion 2 3 4 20 -179.34085
61 Torsion 2 3 14 15 -121.87442
62 Torsion 2 3 14 16 59.29381
63 Torsion 2 7 6 5 -0.76582
64 Torsion 2 7 6 21 179.71705
65 Torsion 2 7 8 9 120.22848
66 Torsion 2 7 8 10 -60.70308
67 Torsion 3 2 1 17 -26.38761
68 Torsion 3 2 1 18 -144.04801
69 Torsion 3 2 1 19 94.79625
70 Torsion 3 2 7 6 1.90110
71 Torsion 3 2 7 8 -177.63802
72 Torsion 3 4 5 6 0.11545
73 Torsion 3 4 5 11 179.21489
74 Torsion 4 3 2 7 -2.09044
75 Torsion 4 3 14 15 57.48086
76 Torsion 4 3 14 16 -121.35091
77 Torsion 4 5 6 7 -0.29692
78 Torsion 4 5 6 21 179.21516
79 Torsion 4 5 11 12 179.62991
80 Torsion 4 5 11 13 -0.03375
81 Torsion 5 4 3 14 -178.19899
82 Torsion 5 6 7 8 178.79086
83 Torsion 6 5 4 20 -179.39517
84 Torsion 6 5 11 12 -1.26373
85 Torsion 6 5 11 13 179.07261
86 Torsion 6 7 8 9 -59.33821
87 Torsion 6 7 8 10 119.73023
88 Torsion 7 2 1 17 155.17842
89 Torsion 7 2 1 18 37.51802
90 Torsion 7 2 1 19 -83.63772
91 Torsion 7 2 3 14 177.22423
92 Torsion 7 6 5 11 -179.39536
93 Torsion 8 7 6 21 -0.72627
94 Torsion 11 5 4 20 -0.29574
95 Torsion 11 5 6 21 0.11672
96 Torsion 14 3 4 20 1.31659
XYZ format geometry
-------------------
21
geometry
C -2.76890431 -0.08727328 0.02367155
C -1.26260431 -0.03477328 0.02597155
C -0.55070431 1.18052672 -0.03652845
C 0.85299569 1.23842672 -0.02232845
C 1.58139569 0.04542672 0.03247155
C 0.92319569 -1.18817328 0.07017155
C -0.48140431 -1.20927328 0.05847155
N -1.11370431 -2.52177328 0.07167155
O -0.84310431 -3.28457328 -0.86292845
O -1.85630431 -2.77117328 1.02777155
N 3.05029569 0.08922672 0.03047155
O 3.65369569 -0.98857328 0.08707155
O 3.58669569 1.20302672 -0.02132845
N -1.25280431 2.45332672 -0.13512845
O -0.99250431 3.16392672 -1.11292845
O -2.03640431 2.72872672 0.78067155
H -3.21390431 0.82852672 0.42437155
H -3.13820431 -0.89377328 0.66567155
H -3.13670431 -0.24077328 -0.99552845
H 1.35909569 2.20372672 -0.06182845
H 1.48279569 -2.12337328 0.10017155
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.84823 | 1.50722
3 C | 2 C | 2.66422 | 1.40984
4 C | 3 C | 2.65500 | 1.40497
5 C | 4 C | 2.64347 | 1.39886
6 C | 5 C | 2.64320 | 1.39872
7 C | 2 C | 2.66631 | 1.41095
7 C | 6 C | 2.65470 | 1.40481
8 N | 7 C | 2.75319 | 1.45693
9 O | 8 N | 2.33637 | 1.23635
10 O | 8 N | 2.33577 | 1.23603
11 N | 5 C | 2.77705 | 1.46955
12 O | 11 N | 2.33666 | 1.23651
13 O | 11 N | 2.33819 | 1.23732
14 N | 3 C | 2.75323 | 1.45694
15 O | 14 N | 2.33655 | 1.23645
16 O | 14 N | 2.33636 | 1.23635
17 H | 1 C | 2.06774 | 1.09420
18 H | 1 C | 2.06922 | 1.09498
19 H | 1 C | 2.06803 | 1.09435
20 H | 4 C | 2.06102 | 1.09064
21 H | 6 C | 2.06028 | 1.09025
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 17 H | 112.13
2 C | 1 C | 18 H | 111.21
2 C | 1 C | 19 H | 110.01
17 H | 1 C | 18 H | 105.34
17 H | 1 C | 19 H | 108.77
18 H | 1 C | 19 H | 109.23
1 C | 2 C | 3 C | 122.32
1 C | 2 C | 7 C | 121.63
3 C | 2 C | 7 C | 116.04
2 C | 3 C | 4 C | 122.65
2 C | 3 C | 14 N | 120.85
4 C | 3 C | 14 N | 116.50
3 C | 4 C | 5 C | 119.04
3 C | 4 C | 20 H | 119.98
5 C | 4 C | 20 H | 120.97
4 C | 5 C | 6 C | 120.54
4 C | 5 C | 11 N | 119.67
6 C | 5 C | 11 N | 119.78
5 C | 6 C | 7 C | 118.92
5 C | 6 C | 21 H | 121.05
7 C | 6 C | 21 H | 120.04
2 C | 7 C | 6 C | 122.77
2 C | 7 C | 8 N | 120.65
6 C | 7 C | 8 N | 116.58
7 C | 8 N | 9 O | 117.00
7 C | 8 N | 10 O | 116.71
9 O | 8 N | 10 O | 126.28
5 C | 11 N | 12 O | 117.50
5 C | 11 N | 13 O | 117.40
12 O | 11 N | 13 O | 125.10
3 C | 14 N | 15 O | 117.01
3 C | 14 N | 16 O | 116.74
15 O | 14 N | 16 O | 126.24
------------------------------------------------------------------------------
number of included internuclear angles: 33
==============================================================================
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 = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93 94 95
96
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 -2.76890431 -0.08727328 0.02367155
2 C 6.0000 -1.26260431 -0.03477328 0.02597155
3 C 6.0000 -0.55070431 1.18052672 -0.03652845
4 C 6.0000 0.85299569 1.23842672 -0.02232845
5 C 6.0000 1.58139569 0.04542672 0.03247155
6 C 6.0000 0.92319569 -1.18817328 0.07017155
7 C 6.0000 -0.48140431 -1.20927328 0.05847155
8 N 7.0000 -1.11370431 -2.52177328 0.07167155
9 O 8.0000 -0.84310431 -3.28457328 -0.86292845
10 O 8.0000 -1.85630431 -2.77117328 1.02777155
11 N 7.0000 3.05029569 0.08922672 0.03047155
12 O 8.0000 3.65369569 -0.98857328 0.08707155
13 O 8.0000 3.58669569 1.20302672 -0.02132845
14 N 7.0000 -1.25280431 2.45332672 -0.13512845
15 O 8.0000 -0.99250431 3.16392672 -1.11292845
16 O 8.0000 -2.03640431 2.72872672 0.78067155
17 H 1.0000 -3.21390431 0.82852672 0.42437155
18 H 1.0000 -3.13820431 -0.89377328 0.66567155
19 H 1.0000 -3.13670431 -0.24077328 -0.99552845
20 H 1.0000 1.35909569 2.20372672 -0.06182845
21 H 1.0000 1.48279569 -2.12337328 0.10017155
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1092.9953076326
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 Sat Nov 14 00:31:45 2015 <<<
================ input data ========================
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/people/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for C
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/C.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/people/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for N
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/N.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/people/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for O
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/O.vpp
library name resolved from: compiled reference
NWCHEM_NWPW_LIBRARY set to: <
/people/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for H
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/H.vpp
random planewave guess, initial psi:
pspw-pbe-C7H5N3O6-28175.movecs
- spin, nalpha, nbeta: 1 42
0
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
Warning - Gram-Schmidt being performed on psi: 42.0000000000000
28.2202908149533 42.0000000000000 13.7797091850467
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 1453 per task)
wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 600 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:31:48 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.1592040716E+03 -0.14659E+01 0.17391E+02
- 10 steepest descent iterations performed
20 -0.1635265780E+03 -0.11391E+00 0.11528E+00
- 10 steepest descent iterations performed
30 -0.1639435661E+03 -0.60008E-02 0.13776E-01
40 -0.1639611023E+03 -0.20700E-03 0.30785E-03
50 -0.1639615033E+03 -0.48440E-05 0.63543E-05
60 -0.1639615147E+03 -0.13668E-06 0.17153E-06
70 -0.1639615148E+03 -0.85598E-07 0.33436E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:31:54 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1639615148E+03 ( -0.78077E+01/ion)
total orbital energy: -0.4565232876E+02 ( -0.10870E+01/electron)
hartree energy : 0.3032198392E+03 ( 0.72195E+01/electron)
exc-corr energy : -0.4133964212E+02 ( -0.98428E+00/electron)
ion-ion energy : 0.1725475010E+03 ( 0.82165E+01/ion)
kinetic (planewave) : 0.1043826542E+03 ( 0.24853E+01/electron)
V_local (planewave) : -0.7049825678E+03 ( -0.16785E+02/electron)
V_nl (planewave) : 0.2210700862E+01 ( 0.52636E-01/electron)
V_Coul (planewave) : 0.6064396783E+03 ( 0.14439E+02/electron)
V_xc. (planewave) : -0.5370279429E+02 ( -0.12786E+01/electron)
Virial Coefficient : -0.1437355508E+01
orbital energies:
-0.2184478E+00 ( -5.944eV)
-0.2234617E+00 ( -6.081eV)
-0.2279656E+00 ( -6.203eV)
-0.2474318E+00 ( -6.733eV)
-0.2482279E+00 ( -6.755eV)
-0.2584575E+00 ( -7.033eV)
-0.2592466E+00 ( -7.055eV)
-0.2616754E+00 ( -7.121eV)
-0.2635943E+00 ( -7.173eV)
-0.2688100E+00 ( -7.315eV)
-0.2815261E+00 ( -7.661eV)
-0.3422129E+00 ( -9.312eV)
-0.3449098E+00 ( -9.386eV)
-0.3533184E+00 ( -9.614eV)
-0.3729180E+00 ( -10.148eV)
-0.3947352E+00 ( -10.741eV)
-0.4198796E+00 ( -11.426eV)
-0.4392682E+00 ( -11.953eV)
-0.4559210E+00 ( -12.406eV)
-0.4614398E+00 ( -12.557eV)
-0.4726526E+00 ( -12.862eV)
-0.4828527E+00 ( -13.139eV)
-0.4855643E+00 ( -13.213eV)
-0.4871209E+00 ( -13.255eV)
-0.4886469E+00 ( -13.297eV)
-0.5081752E+00 ( -13.828eV)
-0.5346984E+00 ( -14.550eV)
-0.5620652E+00 ( -15.295eV)
-0.5716834E+00 ( -15.556eV)
-0.6174454E+00 ( -16.802eV)
-0.6619720E+00 ( -18.013eV)
-0.6946763E+00 ( -18.903eV)
-0.7072262E+00 ( -19.245eV)
-0.7819199E+00 ( -21.277eV)
-0.7851663E+00 ( -21.366eV)
-0.8432835E+00 ( -22.947eV)
-0.1052295E+01 ( -28.635eV)
-0.1061997E+01 ( -28.899eV)
-0.1062388E+01 ( -28.909eV)
-0.1201282E+01 ( -32.689eV)
-0.1209612E+01 ( -32.915eV)
-0.1209995E+01 ( -32.926eV)
Total PSPW energy : -0.1639615148E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0142, -0.0003, -0.0014 )
spin down ( -0.0142, -0.0003, -0.0014 )
total ( -0.0142, -0.0003, -0.0014 )
ionic ( -0.0220, -0.0008, -0.0008 )
crystal ( -0.0087, -0.0227, -0.0062 )
== Crystal Dipole ==
mu = ( 0.4621, -1.8851, -0.4033 ) au
|mu| = 1.9824 au, 5.0384 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6598, -0.0388, 0.0490 ) au
|mu| = 0.6627 au, 1.6844 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.223114E+01
main loop : 0.619134E+01
epilogue : 0.578253E+00
total : 0.900074E+01
cputime/step: 0.362067E-01 ( 171 evalulations, 61 linesearches)
Time spent doing total step percent
total time : 0.900219E+01 0.526444E-01 100.0 %
i/o time : 0.210669E+01 0.123198E-01 23.4 %
FFTs : 0.474417E+00 0.277437E-02 5.3 %
dot products : 0.591329E+00 0.345807E-02 6.6 %
geodesic : 0.723394E+00 0.423038E-02 8.0 %
ffm_dgemm : 0.101304E+00 0.592422E-03 1.1 %
fmf_dgemm : 0.261899E+00 0.153157E-02 2.9 %
m_diagonalize : 0.212979E-01 0.124549E-03 0.2 %
exchange correlation : 0.509153E+00 0.297750E-02 5.7 %
local pseudopotentials : 0.226974E-03 0.132734E-05 0.0 %
non-local pseudopotentials : 0.321413E+00 0.187961E-02 3.6 %
hartree potentials : 0.651073E-02 0.380745E-04 0.1 %
ion-ion interaction : 0.198531E-02 0.116100E-04 0.0 %
structure factors : 0.148983E-01 0.871246E-04 0.2 %
phase factors : 0.700941E-04 0.409907E-06 0.0 %
masking and packing : 0.881002E+00 0.515206E-02 9.8 %
queue fft : 0.385300E+01 0.225322E-01 42.8 %
queue fft (serial) : 0.124507E+01 0.728109E-02 13.8 %
queue fft (message passing): 0.254738E+01 0.148970E-01 28.3 %
>>> JOB COMPLETED AT Sat Nov 14 00:31:54 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 Sat Nov 14 00:31:54 2015 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/C.vpp
pseudopotential is not correctly formatted:
N.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/N.vpp
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/O.vpp
pseudopotential is not correctly formatted:
H.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/H.vpp
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
nfft : 50 50 50
ngrid: 72 72 72
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C7H5N3O6-28175.movecs
new_filename: pspw-pbe-C7H5N3O6-28175.movecs
converting : 50x 50x 50 --> 72x 72x 72
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
converting .... psi: 35 spin: 1
converting .... psi: 36 spin: 1
converting .... psi: 37 spin: 1
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 4240 per task)
wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 1706 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:31:59 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1680632362E+03 -0.14154E-02 0.41688E+00
- 10 steepest descent iterations performed
20 -0.1680656854E+03 -0.12673E-04 0.85344E-04
30 -0.1680657311E+03 -0.11581E-05 0.19499E-05
40 -0.1680657356E+03 -0.10195E-06 0.37212E-06
50 -0.1680657357E+03 -0.81270E-07 0.12350E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:32:08 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1680657357E+03 ( -0.80031E+01/ion)
total orbital energy: -0.4490111111E+02 ( -0.10691E+01/electron)
hartree energy : 0.3083417546E+03 ( 0.73415E+01/electron)
exc-corr energy : -0.4222692729E+02 ( -0.10054E+01/electron)
ion-ion energy : 0.1725475010E+03 ( 0.82165E+01/ion)
kinetic (planewave) : 0.1166118617E+03 ( 0.27765E+01/electron)
V_local (planewave) : -0.7182448401E+03 ( -0.17101E+02/electron)
V_nl (planewave) : -0.5095085632E+01 ( -0.12131E+00/electron)
V_Coul (planewave) : 0.6166835092E+03 ( 0.14683E+02/electron)
V_xc. (planewave) : -0.5485655630E+02 ( -0.13061E+01/electron)
Virial Coefficient : -0.1385047546E+01
orbital energies:
-0.2389167E+00 ( -6.501eV)
-0.2445160E+00 ( -6.654eV)
-0.2471438E+00 ( -6.725eV)
-0.2631843E+00 ( -7.162eV)
-0.2648204E+00 ( -7.206eV)
-0.2733899E+00 ( -7.439eV)
-0.2765037E+00 ( -7.524eV)
-0.2774449E+00 ( -7.550eV)
-0.2836150E+00 ( -7.718eV)
-0.2881677E+00 ( -7.842eV)
-0.2949208E+00 ( -8.025eV)
-0.3490791E+00 ( -9.499eV)
-0.3551121E+00 ( -9.663eV)
-0.3626931E+00 ( -9.869eV)
-0.3820303E+00 ( -10.396eV)
-0.4027098E+00 ( -10.958eV)
-0.4292386E+00 ( -11.680eV)
-0.4452815E+00 ( -12.117eV)
-0.4551715E+00 ( -12.386eV)
-0.4629806E+00 ( -12.598eV)
-0.4696558E+00 ( -12.780eV)
-0.4724477E+00 ( -12.856eV)
-0.4805770E+00 ( -13.077eV)
-0.4830278E+00 ( -13.144eV)
-0.4930148E+00 ( -13.416eV)
-0.5108863E+00 ( -13.902eV)
-0.5119463E+00 ( -13.931eV)
-0.5380283E+00 ( -14.641eV)
-0.5448019E+00 ( -14.825eV)
-0.6103574E+00 ( -16.609eV)
-0.6521085E+00 ( -17.745eV)
-0.6689686E+00 ( -18.204eV)
-0.6949367E+00 ( -18.910eV)
-0.7706545E+00 ( -20.971eV)
-0.7711414E+00 ( -20.984eV)
-0.8421537E+00 ( -22.916eV)
-0.9689610E+00 ( -26.367eV)
-0.9794001E+00 ( -26.651eV)
-0.9799982E+00 ( -26.667eV)
-0.1130399E+01 ( -30.760eV)
-0.1139820E+01 ( -31.016eV)
-0.1140351E+01 ( -31.031eV)
Total PSPW energy : -0.1680657357E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0132, -0.0003, -0.0015 )
spin down ( -0.0132, -0.0003, -0.0015 )
total ( -0.0132, -0.0003, -0.0015 )
ionic ( -0.0220, -0.0008, -0.0008 )
crystal ( -0.0087, -0.0227, -0.0062 )
== Crystal Dipole ==
mu = ( 0.3834, -1.8861, -0.3885 ) au
|mu| = 1.9635 au, 4.9905 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7384, -0.0398, 0.0638 ) au
|mu| = 0.7422 au, 1.8864 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.467814E+01
main loop : 0.868764E+01
epilogue : 0.153074E+01
total : 0.148965E+02
cputime/step: 0.843460E-01 ( 103 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.148981E+02 0.144642E+00 100.0 %
i/o time : 0.364739E+01 0.354116E-01 24.5 %
FFTs : 0.641550E+00 0.622864E-02 4.3 %
dot products : 0.575218E+00 0.558464E-02 3.9 %
geodesic : 0.105019E+01 0.101961E-01 7.0 %
ffm_dgemm : 0.190523E+00 0.184974E-02 1.3 %
fmf_dgemm : 0.820478E+00 0.796580E-02 5.5 %
m_diagonalize : 0.143656E-01 0.139472E-03 0.1 %
exchange correlation : 0.721742E+00 0.700720E-02 4.8 %
local pseudopotentials : 0.626087E-03 0.607852E-05 0.0 %
non-local pseudopotentials : 0.590517E+00 0.573318E-02 4.0 %
hartree potentials : 0.121305E-01 0.117772E-03 0.1 %
ion-ion interaction : 0.303674E-02 0.294829E-04 0.0 %
structure factors : 0.262228E-01 0.254590E-03 0.2 %
phase factors : 0.960827E-04 0.932842E-06 0.0 %
masking and packing : 0.837280E+00 0.812893E-02 5.6 %
queue fft : 0.479086E+01 0.465132E-01 32.2 %
queue fft (serial) : 0.189719E+01 0.184194E-01 12.7 %
queue fft (message passing): 0.277804E+01 0.269712E-01 18.6 %
>>> JOB COMPLETED AT Sat Nov 14 00:32:09 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 Sat Nov 14 00:32:09 2015 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/C.vpp
pseudopotential is not correctly formatted:
N.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/N.vpp
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/O.vpp
pseudopotential is not correctly formatted:
H.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/H.vpp
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
nfft : 72 72 72
ngrid: 90 90 90
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C7H5N3O6-28175.movecs
new_filename: pspw-pbe-C7H5N3O6-28175.movecs
converting : 72x 72x 72 --> 90x 90x 90
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
converting .... psi: 35 spin: 1
converting .... psi: 36 spin: 1
converting .... psi: 37 spin: 1
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 8014 per task)
wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 3128 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:32:18 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1681887622E+03 -0.10074E-04 0.16844E-02
20 -0.1681887821E+03 -0.28442E-06 0.45863E-06
30 -0.1681887826E+03 -0.82431E-07 0.69009E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:32:28 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1681887826E+03 ( -0.80090E+01/ion)
total orbital energy: -0.4479709497E+02 ( -0.10666E+01/electron)
hartree energy : 0.3085709403E+03 ( 0.73469E+01/electron)
exc-corr energy : -0.4224835576E+02 ( -0.10059E+01/electron)
ion-ion energy : 0.1725475010E+03 ( 0.82165E+01/ion)
kinetic (planewave) : 0.1170307857E+03 ( 0.27864E+01/electron)
V_local (planewave) : -0.7187020664E+03 ( -0.17112E+02/electron)
V_nl (planewave) : -0.5387587400E+01 ( -0.12828E+00/electron)
V_Coul (planewave) : 0.6171418806E+03 ( 0.14694E+02/electron)
V_xc. (planewave) : -0.5488010739E+02 ( -0.13067E+01/electron)
Virial Coefficient : -0.1382780434E+01
orbital energies:
-0.2382314E+00 ( -6.483eV)
-0.2433927E+00 ( -6.623eV)
-0.2464037E+00 ( -6.705eV)
-0.2621064E+00 ( -7.132eV)
-0.2638147E+00 ( -7.179eV)
-0.2726291E+00 ( -7.419eV)
-0.2755847E+00 ( -7.499eV)
-0.2767405E+00 ( -7.531eV)
-0.2830775E+00 ( -7.703eV)
-0.2875838E+00 ( -7.826eV)
-0.2941879E+00 ( -8.005eV)
-0.3486590E+00 ( -9.488eV)
-0.3545934E+00 ( -9.649eV)
-0.3623010E+00 ( -9.859eV)
-0.3815762E+00 ( -10.383eV)
-0.4021591E+00 ( -10.943eV)
-0.4285515E+00 ( -11.662eV)
-0.4445383E+00 ( -12.097eV)
-0.4539605E+00 ( -12.353eV)
-0.4620187E+00 ( -12.572eV)
-0.4683039E+00 ( -12.743eV)
-0.4713402E+00 ( -12.826eV)
-0.4796769E+00 ( -13.053eV)
-0.4821231E+00 ( -13.119eV)
-0.4919825E+00 ( -13.388eV)
-0.5092739E+00 ( -13.858eV)
-0.5110152E+00 ( -13.906eV)
-0.5364003E+00 ( -14.596eV)
-0.5431589E+00 ( -14.780eV)
-0.6091099E+00 ( -16.575eV)
-0.6507110E+00 ( -17.707eV)
-0.6674271E+00 ( -18.162eV)
-0.6935341E+00 ( -18.872eV)
-0.7690707E+00 ( -20.928eV)
-0.7695792E+00 ( -20.941eV)
-0.8405915E+00 ( -22.874eV)
-0.9660965E+00 ( -26.289eV)
-0.9766717E+00 ( -26.577eV)
-0.9771819E+00 ( -26.591eV)
-0.1127904E+01 ( -30.692eV)
-0.1137391E+01 ( -30.950eV)
-0.1137894E+01 ( -30.964eV)
Total PSPW energy : -0.1681887826E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0133, -0.0003, -0.0015 )
spin down ( -0.0133, -0.0003, -0.0015 )
total ( -0.0133, -0.0003, -0.0015 )
ionic ( -0.0220, -0.0008, -0.0008 )
crystal ( -0.0087, -0.0227, -0.0062 )
== Crystal Dipole ==
mu = ( 0.3883, -1.8854, -0.3903 ) au
|mu| = 1.9641 au, 4.9920 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7335, -0.0391, 0.0620 ) au
|mu| = 0.7371 au, 1.8735 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.888691E+01
main loop : 0.102053E+02
epilogue : 0.284241E+01
total : 0.219346E+02
cputime/step: 0.185551E+00 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.219359E+02 0.398835E+00 100.0 %
i/o time : 0.692546E+01 0.125918E+00 31.6 %
FFTs : 0.707681E+00 0.128669E-01 3.2 %
dot products : 0.599064E+00 0.108921E-01 2.7 %
geodesic : 0.137167E+01 0.249394E-01 6.3 %
ffm_dgemm : 0.143763E+00 0.261387E-02 0.7 %
fmf_dgemm : 0.123236E+01 0.224066E-01 5.6 %
m_diagonalize : 0.866578E-02 0.157560E-03 0.0 %
exchange correlation : 0.788603E+00 0.143382E-01 3.6 %
local pseudopotentials : 0.122809E-02 0.223290E-04 0.0 %
non-local pseudopotentials : 0.682601E+00 0.124109E-01 3.1 %
hartree potentials : 0.110235E-01 0.200428E-03 0.1 %
ion-ion interaction : 0.315094E-02 0.572898E-04 0.0 %
structure factors : 0.357027E-01 0.649141E-03 0.2 %
phase factors : 0.109910E-03 0.199836E-05 0.0 %
masking and packing : 0.953195E+00 0.173308E-01 4.3 %
queue fft : 0.540689E+01 0.983071E-01 24.6 %
queue fft (serial) : 0.207145E+01 0.376627E-01 9.4 %
queue fft (message passing): 0.318309E+01 0.578743E-01 14.5 %
>>> JOB COMPLETED AT Sat Nov 14 00:32:31 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 Sat Nov 14 00:32:31 2015 <<<
================ input data ========================
pseudopotential is not correctly formatted:
C.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/C.vpp
pseudopotential is not correctly formatted:
N.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/N.vpp
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/O.vpp
pseudopotential is not correctly formatted:
H.vpp
Generated formatted_filename: /people/bylaska/Projects/SNWC/tntjob_28175/H.vpp
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
nfft : 90 90 90
ngrid: 100 100 100
Error reading psi - bad grid
Grid is being converted:
------------------------
To turn off automatic grid conversion:
set nwpw:psi_nogrid .false.
old_filename: pspw-pbe-C7H5N3O6-28175.movecs
new_filename: pspw-pbe-C7H5N3O6-28175.movecs
converting : 90x 90x 90 --> 100x100x100
converting .... psi: 1 spin: 1
converting .... psi: 2 spin: 1
converting .... psi: 3 spin: 1
converting .... psi: 4 spin: 1
converting .... psi: 5 spin: 1
converting .... psi: 6 spin: 1
converting .... psi: 7 spin: 1
converting .... psi: 8 spin: 1
converting .... psi: 9 spin: 1
converting .... psi: 10 spin: 1
converting .... psi: 11 spin: 1
converting .... psi: 12 spin: 1
converting .... psi: 13 spin: 1
converting .... psi: 14 spin: 1
converting .... psi: 15 spin: 1
converting .... psi: 16 spin: 1
converting .... psi: 17 spin: 1
converting .... psi: 18 spin: 1
converting .... psi: 19 spin: 1
converting .... psi: 20 spin: 1
converting .... psi: 21 spin: 1
converting .... psi: 22 spin: 1
converting .... psi: 23 spin: 1
converting .... psi: 24 spin: 1
converting .... psi: 25 spin: 1
converting .... psi: 26 spin: 1
converting .... psi: 27 spin: 1
converting .... psi: 28 spin: 1
converting .... psi: 29 spin: 1
converting .... psi: 30 spin: 1
converting .... psi: 31 spin: 1
converting .... psi: 32 spin: 1
converting .... psi: 33 spin: 1
converting .... psi: 34 spin: 1
converting .... psi: 35 spin: 1
converting .... psi: 36 spin: 1
converting .... psi: 37 spin: 1
converting .... psi: 38 spin: 1
converting .... psi: 39 spin: 1
converting .... psi: 40 spin: 1
converting .... psi: 41 spin: 1
converting .... psi: 42 spin: 1
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:32:45 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682694828E+03 -0.20268E-05 0.16363E-02
20 -0.1682694872E+03 -0.82999E-07 0.11370E-06
30 -0.1682694873E+03 -0.64510E-07 0.40949E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:33:02 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682694873E+03 ( -0.80128E+01/ion)
total orbital energy: -0.4479506162E+02 ( -0.10665E+01/electron)
hartree energy : 0.3086586013E+03 ( 0.73490E+01/electron)
exc-corr energy : -0.4227520707E+02 ( -0.10066E+01/electron)
ion-ion energy : 0.1725475010E+03 ( 0.82165E+01/ion)
kinetic (planewave) : 0.1172814481E+03 ( 0.27924E+01/electron)
V_local (planewave) : -0.7189393934E+03 ( -0.17118E+02/electron)
V_nl (planewave) : -0.5542437162E+01 ( -0.13196E+00/electron)
V_Coul (planewave) : 0.6173172026E+03 ( 0.14698E+02/electron)
V_xc. (planewave) : -0.5491188170E+02 ( -0.13074E+01/electron)
Virial Coefficient : -0.1381944991E+01
orbital energies:
-0.2387285E+00 ( -6.496eV)
-0.2438778E+00 ( -6.636eV)
-0.2468885E+00 ( -6.718eV)
-0.2625564E+00 ( -7.145eV)
-0.2642863E+00 ( -7.192eV)
-0.2729846E+00 ( -7.428eV)
-0.2759775E+00 ( -7.510eV)
-0.2772594E+00 ( -7.545eV)
-0.2835806E+00 ( -7.717eV)
-0.2881191E+00 ( -7.840eV)
-0.2945304E+00 ( -8.015eV)
-0.3488227E+00 ( -9.492eV)
-0.3548228E+00 ( -9.655eV)
-0.3625627E+00 ( -9.866eV)
-0.3818329E+00 ( -10.390eV)
-0.4023386E+00 ( -10.948eV)
-0.4289023E+00 ( -11.671eV)
-0.4447201E+00 ( -12.102eV)
-0.4540201E+00 ( -12.355eV)
-0.4621371E+00 ( -12.575eV)
-0.4682672E+00 ( -12.742eV)
-0.4714558E+00 ( -12.829eV)
-0.4798334E+00 ( -13.057eV)
-0.4824986E+00 ( -13.130eV)
-0.4921231E+00 ( -13.391eV)
-0.5088900E+00 ( -13.848eV)
-0.5111965E+00 ( -13.910eV)
-0.5360174E+00 ( -14.586eV)
-0.5427468E+00 ( -14.769eV)
-0.6090676E+00 ( -16.574eV)
-0.6506347E+00 ( -17.705eV)
-0.6671505E+00 ( -18.154eV)
-0.6934385E+00 ( -18.870eV)
-0.7689396E+00 ( -20.924eV)
-0.7694909E+00 ( -20.939eV)
-0.8405800E+00 ( -22.874eV)
-0.9648958E+00 ( -26.256eV)
-0.9755124E+00 ( -26.545eV)
-0.9759425E+00 ( -26.557eV)
-0.1126814E+01 ( -30.662eV)
-0.1136320E+01 ( -30.921eV)
-0.1136767E+01 ( -30.933eV)
Total PSPW energy : -0.1682694873E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0133, -0.0003, -0.0015 )
spin down ( -0.0133, -0.0003, -0.0015 )
total ( -0.0133, -0.0003, -0.0015 )
ionic ( -0.0220, -0.0008, -0.0008 )
crystal ( -0.0087, -0.0227, -0.0062 )
== Crystal Dipole ==
mu = ( 0.3879, -1.8852, -0.3903 ) au
|mu| = 1.9638 au, 4.9913 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7339, -0.0389, 0.0620 ) au
|mu| = 0.7375 au, 1.8745 Debye
Translation force removed: ( -0.00044 0.00017 0.00070)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.003034 0.001430 0.005428 )
2 C ( -0.003388 -0.000202 0.003143 )
3 C ( 0.023051 -0.021752 -0.000478 )
4 C ( -0.004852 -0.001468 -0.003434 )
5 C ( -0.022156 -0.000228 0.000599 )
6 C ( -0.005767 0.000839 -0.003394 )
7 C ( 0.022101 0.022779 -0.002161 )
8 N ( -0.006236 -0.014082 0.000300 )
9 O ( -0.002951 0.008560 0.011355 )
10 O ( 0.007546 0.000604 -0.010660 )
11 N ( 0.013535 0.000989 0.001661 )
12 O ( -0.007785 0.009384 -0.001938 )
13 O ( -0.007776 -0.011459 -0.001007 )
14 N ( -0.006398 0.013726 -0.000266 )
15 O ( -0.002621 -0.007758 0.011882 )
16 O ( 0.007900 -0.000720 -0.009982 )
17 H ( 0.007057 -0.006520 -0.007488 )
18 H ( 0.005590 0.004233 -0.009515 )
19 H ( 0.001532 -0.000233 0.005538 )
20 H ( -0.003442 -0.011451 -0.001212 )
21 H ( -0.003914 0.010586 -0.001779 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.707157E-01
|F|/nion = 0.336741E-02
max|Fatom|= 0.318118E-01 ( 1.636eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.134883E+02
main loop : 0.174952E+02
epilogue : 0.386119E+01
total : 0.348447E+02
cputime/step: 0.343043E+00 ( 51 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.348490E+02 0.683313E+00 100.0 %
i/o time : 0.980052E+01 0.192167E+00 28.1 %
FFTs : 0.947630E+00 0.185810E-01 2.7 %
dot products : 0.235597E+01 0.461955E-01 6.8 %
geodesic : 0.184360E+01 0.361491E-01 5.3 %
ffm_dgemm : 0.277542E+00 0.544200E-02 0.8 %
fmf_dgemm : 0.159222E+01 0.312200E-01 4.6 %
m_diagonalize : 0.748705E-02 0.146805E-03 0.0 %
exchange correlation : 0.110003E+01 0.215691E-01 3.2 %
local pseudopotentials : 0.402594E-02 0.789399E-04 0.0 %
non-local pseudopotentials : 0.399255E+01 0.782854E-01 11.5 %
hartree potentials : 0.141840E-01 0.278118E-03 0.0 %
ion-ion interaction : 0.748086E-02 0.146684E-03 0.0 %
structure factors : 0.143027E+00 0.280445E-02 0.4 %
phase factors : 0.124215E-03 0.243559E-05 0.0 %
masking and packing : 0.154245E+01 0.302441E-01 4.4 %
queue fft : 0.810152E+01 0.158853E+00 23.2 %
queue fft (serial) : 0.271029E+01 0.531429E-01 7.8 %
queue fft (message passing): 0.511599E+01 0.100314E+00 14.7 %
>>> JOB COMPLETED AT Sat Nov 14 00:33:06 2015 <<<
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -168.26948731 0.0D+00 0.02280 0.00647 0.00000 0.00000 81.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.50722 0.00959
2 Stretch 1 17 1.09420 0.01067
3 Stretch 1 18 1.09498 0.01021
4 Stretch 1 19 1.09435 0.00599
5 Stretch 2 3 1.40984 0.01335
6 Stretch 2 7 1.41095 0.01452
7 Stretch 3 4 1.40497 0.02240
8 Stretch 3 14 1.45694 -0.00581
9 Stretch 4 5 1.39886 0.01934
10 Stretch 4 20 1.09064 0.01176
11 Stretch 5 6 1.39872 0.01912
12 Stretch 5 11 1.46955 0.00319
13 Stretch 6 7 1.40481 0.02280
14 Stretch 6 21 1.09025 0.01144
15 Stretch 7 8 1.45693 -0.00529
16 Stretch 8 9 1.23635 0.01514
17 Stretch 8 10 1.23603 0.01223
18 Stretch 11 12 1.23651 0.01241
19 Stretch 11 13 1.23732 0.01365
20 Stretch 14 15 1.23645 0.01486
21 Stretch 14 16 1.23635 0.01187
22 Bend 1 2 3 122.31682 -0.00279
23 Bend 1 2 7 121.62604 -0.00158
24 Bend 2 1 17 112.13129 0.00145
25 Bend 2 1 18 111.21208 0.00092
26 Bend 2 1 19 110.01046 -0.00056
27 Bend 2 3 4 122.65442 -0.00074
28 Bend 2 3 14 120.84554 -0.00071
29 Bend 2 7 6 122.77060 -0.00126
30 Bend 2 7 8 120.65171 0.00026
31 Bend 3 2 7 116.04000 0.00439
32 Bend 3 4 5 119.04453 0.00071
33 Bend 3 4 20 119.98208 -0.00133
34 Bend 3 14 15 117.00971 0.00025
35 Bend 3 14 16 116.73707 -0.00141
36 Bend 4 3 14 116.49673 0.00144
37 Bend 4 5 6 120.54280 -0.00361
38 Bend 4 5 11 119.67006 0.00161
39 Bend 5 4 20 120.97158 0.00061
40 Bend 5 6 7 118.91594 0.00049
41 Bend 5 6 21 121.04618 0.00078
42 Bend 5 11 12 117.49872 0.00094
43 Bend 5 11 13 117.40075 0.00109
44 Bend 6 5 11 119.78104 0.00200
45 Bend 6 7 8 116.57618 0.00100
46 Bend 7 6 21 120.03607 -0.00128
47 Bend 7 8 9 116.99918 0.00023
48 Bend 7 8 10 116.71300 -0.00125
49 Bend 9 8 10 126.28034 0.00103
50 Bend 12 11 13 125.09958 -0.00203
51 Bend 15 14 16 126.24147 0.00118
52 Bend 17 1 18 105.34215 -0.00265
53 Bend 17 1 19 108.76985 0.00003
54 Bend 18 1 19 109.23139 0.00074
55 Torsion 1 2 3 4 179.39365 -0.00098
56 Torsion 1 2 3 14 -1.29167 -0.00124
57 Torsion 1 2 7 6 -179.57186 0.00087
58 Torsion 1 2 7 8 0.88901 0.00105
59 Torsion 2 3 4 5 1.14357 0.00051
60 Torsion 2 3 4 20 -179.34085 0.00024
61 Torsion 2 3 14 15 -121.87442 0.00056
62 Torsion 2 3 14 16 59.29381 -0.00012
63 Torsion 2 7 6 5 -0.76582 -0.00032
64 Torsion 2 7 6 21 179.71705 -0.00012
65 Torsion 2 7 8 9 120.22848 -0.00044
66 Torsion 2 7 8 10 -60.70308 0.00002
67 Torsion 3 2 1 17 -26.38761 -0.00064
68 Torsion 3 2 1 18 -144.04801 0.00114
69 Torsion 3 2 1 19 94.79625 -0.00003
70 Torsion 3 2 7 6 1.90110 0.00053
71 Torsion 3 2 7 8 -177.63802 0.00071
72 Torsion 3 4 5 6 0.11545 -0.00040
73 Torsion 3 4 5 11 179.21489 -0.00039
74 Torsion 4 3 2 7 -2.09044 -0.00062
75 Torsion 4 3 14 15 57.48086 0.00031
76 Torsion 4 3 14 16 -121.35091 -0.00038
77 Torsion 4 5 6 7 -0.29692 0.00033
78 Torsion 4 5 6 21 179.21516 0.00011
79 Torsion 4 5 11 12 179.62991 -0.00028
80 Torsion 4 5 11 13 -0.03375 0.00040
81 Torsion 5 4 3 14 -178.19899 0.00077
82 Torsion 5 6 7 8 178.79086 -0.00050
83 Torsion 6 5 4 20 -179.39517 -0.00011
84 Torsion 6 5 11 12 -1.26373 -0.00032
85 Torsion 6 5 11 13 179.07261 0.00036
86 Torsion 6 7 8 9 -59.33821 -0.00026
87 Torsion 6 7 8 10 119.73023 0.00020
88 Torsion 7 2 1 17 155.17842 -0.00111
89 Torsion 7 2 1 18 37.51802 0.00068
90 Torsion 7 2 1 19 -83.63772 -0.00049
91 Torsion 7 2 3 14 177.22423 -0.00088
92 Torsion 7 6 5 11 -179.39536 0.00032
93 Torsion 8 7 6 21 -0.72627 -0.00029
94 Torsion 11 5 4 20 -0.29574 -0.00010
95 Torsion 11 5 6 21 0.11672 0.00010
96 Torsion 14 3 4 20 1.31659 0.00050
****************************************************
* *
* 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 Sat Nov 14 00:33:06 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:33:11 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682691467E+03 -0.24953E-02 0.19432E+00
- 10 steepest descent iterations performed
20 -0.1682743923E+03 -0.35478E-04 0.21788E-03
30 -0.1682745319E+03 -0.42471E-05 0.10906E-04
40 -0.1682745514E+03 -0.83079E-06 0.25073E-05
50 -0.1682745541E+03 -0.89815E-07 0.25194E-06
60 -0.1682745541E+03 -0.63380E-07 0.70850E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:33:53 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682745541E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4505984545E+02 ( -0.10729E+01/electron)
hartree energy : 0.3134227405E+03 ( 0.74624E+01/electron)
exc-corr energy : -0.4245140909E+02 ( -0.10107E+01/electron)
ion-ion energy : 0.1775153379E+03 ( 0.84531E+01/ion)
kinetic (planewave) : 0.1180231655E+03 ( 0.28101E+01/electron)
V_local (planewave) : -0.7290878936E+03 ( -0.17359E+02/electron)
V_nl (planewave) : -0.5696495330E+01 ( -0.13563E+00/electron)
V_Coul (planewave) : 0.6268454811E+03 ( 0.14925E+02/electron)
V_xc. (planewave) : -0.5514410307E+02 ( -0.13130E+01/electron)
Virial Coefficient : -0.1381788145E+01
orbital energies:
-0.2383980E+00 ( -6.487eV)
-0.2457175E+00 ( -6.686eV)
-0.2462367E+00 ( -6.700eV)
-0.2617547E+00 ( -7.123eV)
-0.2632571E+00 ( -7.164eV)
-0.2732881E+00 ( -7.437eV)
-0.2761011E+00 ( -7.513eV)
-0.2795709E+00 ( -7.608eV)
-0.2842951E+00 ( -7.736eV)
-0.2881054E+00 ( -7.840eV)
-0.2962022E+00 ( -8.060eV)
-0.3532005E+00 ( -9.611eV)
-0.3592099E+00 ( -9.775eV)
-0.3660196E+00 ( -9.960eV)
-0.3855303E+00 ( -10.491eV)
-0.4057507E+00 ( -11.041eV)
-0.4341437E+00 ( -11.814eV)
-0.4471567E+00 ( -12.168eV)
-0.4562625E+00 ( -12.416eV)
-0.4632456E+00 ( -12.606eV)
-0.4685682E+00 ( -12.750eV)
-0.4733774E+00 ( -12.881eV)
-0.4818096E+00 ( -13.111eV)
-0.4897134E+00 ( -13.326eV)
-0.4957360E+00 ( -13.490eV)
-0.5102253E+00 ( -13.884eV)
-0.5152666E+00 ( -14.021eV)
-0.5359577E+00 ( -14.584eV)
-0.5415822E+00 ( -14.737eV)
-0.6122169E+00 ( -16.659eV)
-0.6528436E+00 ( -17.765eV)
-0.6673937E+00 ( -18.161eV)
-0.6961811E+00 ( -18.944eV)
-0.7706468E+00 ( -20.971eV)
-0.7727317E+00 ( -21.027eV)
-0.8484842E+00 ( -23.089eV)
-0.9754439E+00 ( -26.543eV)
-0.9819621E+00 ( -26.721eV)
-0.9830234E+00 ( -26.750eV)
-0.1138704E+01 ( -30.986eV)
-0.1146818E+01 ( -31.207eV)
-0.1147790E+01 ( -31.233eV)
Total PSPW energy : -0.1682745541E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0179, 0.0031, 0.0084 )
spin down ( -0.0179, 0.0031, 0.0084 )
total ( -0.0179, 0.0031, 0.0084 )
ionic ( -0.0262, 0.0026, 0.0087 )
crystal ( -0.0093, -0.0160, -0.0022 )
== Crystal Dipole ==
mu = ( 0.7210, -1.6109, -0.8895 ) au
|mu| = 1.9763 au, 5.0231 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6994, -0.0469, 0.0277 ) au
|mu| = 0.7015 au, 1.7829 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.458384E+01
main loop : 0.428197E+02
epilogue : 0.384151E+01
total : 0.512450E+02
cputime/step: 0.339839E+00 ( 126 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.512458E+02 0.406713E+00 100.0 %
i/o time : 0.712989E+01 0.565865E-01 13.9 %
FFTs : 0.231679E+01 0.183873E-01 4.5 %
dot products : 0.566982E+01 0.449986E-01 11.1 %
geodesic : 0.441341E+01 0.350270E-01 8.6 %
ffm_dgemm : 0.816880E+00 0.648318E-02 1.6 %
fmf_dgemm : 0.383044E+01 0.304003E-01 7.5 %
m_diagonalize : 0.175569E-01 0.139340E-03 0.0 %
exchange correlation : 0.270790E+01 0.214912E-01 5.3 %
local pseudopotentials : 0.184608E-02 0.146514E-04 0.0 %
non-local pseudopotentials : 0.965335E+01 0.766139E-01 18.8 %
hartree potentials : 0.283115E-01 0.224694E-03 0.1 %
ion-ion interaction : 0.789523E-02 0.626606E-04 0.0 %
structure factors : 0.338190E+00 0.268405E-02 0.7 %
phase factors : 0.132798E-03 0.105395E-05 0.0 %
masking and packing : 0.375879E+01 0.298317E-01 7.3 %
queue fft : 0.199516E+02 0.158346E+00 38.9 %
queue fft (serial) : 0.671556E+01 0.532981E-01 13.1 %
queue fft (message passing): 0.125537E+02 0.996327E-01 24.5 %
>>> JOB COMPLETED AT Sat Nov 14 00:33:57 2015 <<<
Line search:
step= 1.00 grad=-1.0D-02 hess= 5.4D-03 energy= -168.274554 mode=accept
new step= 1.00 predicted energy= -168.274554
--------
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 -2.75198769 -0.09473787 0.01059750
2 C 6.0000 -1.25931277 -0.03373468 0.02598827
3 C 6.0000 -0.54213614 1.16297677 -0.03373257
4 C 6.0000 0.83633111 1.22467852 -0.02759937
5 C 6.0000 1.54336026 0.04596357 0.02822638
6 C 6.0000 0.90561105 -1.17220592 0.06667432
7 C 6.0000 -0.47317364 -1.18678232 0.06060059
8 N 7.0000 -1.10015727 -2.51001869 0.08699870
9 O 8.0000 -0.82687071 -3.26766334 -0.82782798
10 O 8.0000 -1.82821614 -2.76701082 1.03407244
11 N 7.0000 3.00764515 0.08725329 0.02738234
12 O 8.0000 3.59367190 -0.98398104 0.07956616
13 O 8.0000 3.52872151 1.19044462 -0.03219939
14 N 7.0000 -1.23295776 2.45246250 -0.11731147
15 O 8.0000 -0.96637714 3.15966378 -1.07408728
16 O 8.0000 -1.99763038 2.74174382 0.79177623
17 H 1.0000 -3.18656150 0.81483027 0.39191405
18 H 1.0000 -3.10780458 -0.90158998 0.63279942
19 H 1.0000 -3.11014103 -0.25320030 -1.00138026
20 H 1.0000 1.34442090 2.16847381 -0.06848861
21 H 1.0000 1.46647435 -2.08620478 0.09613311
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1103.7373081194
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5543616548 0.4019697007 1.1062396442
****************************************************
* *
* 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 Sat Nov 14 00:33:57 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:34:02 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682745542E+03 -0.24999E-07 0.14386E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:34:04 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682745542E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4505984857E+02 ( -0.10729E+01/electron)
hartree energy : 0.3134227373E+03 ( 0.74624E+01/electron)
exc-corr energy : -0.4245140873E+02 ( -0.10107E+01/electron)
ion-ion energy : 0.1775153379E+03 ( 0.84531E+01/ion)
kinetic (planewave) : 0.1180231590E+03 ( 0.28101E+01/electron)
V_local (planewave) : -0.7290878863E+03 ( -0.17359E+02/electron)
V_nl (planewave) : -0.5696493279E+01 ( -0.13563E+00/electron)
V_Coul (planewave) : 0.6268454747E+03 ( 0.14925E+02/electron)
V_xc. (planewave) : -0.5514410260E+02 ( -0.13130E+01/electron)
Virial Coefficient : -0.1381788193E+01
orbital energies:
-0.2383981E+00 ( -6.487eV)
-0.2457175E+00 ( -6.686eV)
-0.2462368E+00 ( -6.700eV)
-0.2617547E+00 ( -7.123eV)
-0.2632573E+00 ( -7.164eV)
-0.2732881E+00 ( -7.437eV)
-0.2761012E+00 ( -7.513eV)
-0.2795708E+00 ( -7.608eV)
-0.2842952E+00 ( -7.736eV)
-0.2881056E+00 ( -7.840eV)
-0.2962022E+00 ( -8.060eV)
-0.3532007E+00 ( -9.611eV)
-0.3592100E+00 ( -9.775eV)
-0.3660198E+00 ( -9.960eV)
-0.3855303E+00 ( -10.491eV)
-0.4057509E+00 ( -11.041eV)
-0.4341437E+00 ( -11.814eV)
-0.4471568E+00 ( -12.168eV)
-0.4562624E+00 ( -12.416eV)
-0.4632456E+00 ( -12.606eV)
-0.4685682E+00 ( -12.750eV)
-0.4733774E+00 ( -12.881eV)
-0.4818096E+00 ( -13.111eV)
-0.4897132E+00 ( -13.326eV)
-0.4957360E+00 ( -13.490eV)
-0.5102252E+00 ( -13.884eV)
-0.5152667E+00 ( -14.021eV)
-0.5359576E+00 ( -14.584eV)
-0.5415823E+00 ( -14.737eV)
-0.6122170E+00 ( -16.659eV)
-0.6528436E+00 ( -17.765eV)
-0.6673937E+00 ( -18.161eV)
-0.6961813E+00 ( -18.944eV)
-0.7706469E+00 ( -20.971eV)
-0.7727317E+00 ( -21.027eV)
-0.8484842E+00 ( -23.089eV)
-0.9754438E+00 ( -26.543eV)
-0.9819622E+00 ( -26.721eV)
-0.9830235E+00 ( -26.750eV)
-0.1138704E+01 ( -30.986eV)
-0.1146819E+01 ( -31.207eV)
-0.1147790E+01 ( -31.233eV)
Total PSPW energy : -0.1682745542E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0179, 0.0031, 0.0084 )
spin down ( -0.0179, 0.0031, 0.0084 )
total ( -0.0179, 0.0031, 0.0084 )
ionic ( -0.0262, 0.0026, 0.0087 )
crystal ( -0.0093, -0.0160, -0.0022 )
== Crystal Dipole ==
mu = ( 0.7210, -1.6109, -0.8895 ) au
|mu| = 1.9763 au, 5.0230 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6994, -0.0469, 0.0277 ) au
|mu| = 0.7015 au, 1.7829 Debye
Translation force removed: ( -0.00011 0.00006 0.00037)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000367 0.001557 0.001736 )
2 C ( -0.003649 0.000082 0.002105 )
3 C ( 0.005281 -0.008001 -0.000388 )
4 C ( -0.001648 0.002067 -0.002080 )
5 C ( -0.005438 -0.000155 0.001137 )
6 C ( -0.002170 -0.002681 -0.001844 )
7 C ( 0.005399 0.007955 -0.000849 )
8 N ( -0.002232 -0.002720 0.001958 )
9 O ( 0.002195 -0.004073 -0.006283 )
10 O ( -0.003232 0.000563 0.005022 )
11 N ( -0.001007 -0.000151 -0.000224 )
12 O ( 0.003734 -0.004015 0.000125 )
13 O ( 0.004375 0.004975 -0.000256 )
14 N ( -0.002587 0.002975 0.002460 )
15 O ( 0.002708 0.002598 -0.006063 )
16 O ( -0.003436 -0.000707 0.004366 )
17 H ( 0.000914 0.000429 -0.002448 )
18 H ( 0.000713 -0.000665 -0.002534 )
19 H ( -0.000169 -0.000428 0.000346 )
20 H ( 0.000494 -0.001295 -0.001294 )
21 H ( 0.000434 0.001164 -0.001148 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.240670E-01
|F|/nion = 0.114605E-02
max|Fatom|= 0.965171E-02 ( 0.496eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.454880E+01
main loop : 0.171858E+01
epilogue : 0.383564E+01
total : 0.101030E+02
cputime/step: 0.343716E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.101037E+02 0.202074E+01 100.0 %
i/o time : 0.709652E+01 0.141930E+01 70.2 %
FFTs : 0.918219E-01 0.183644E-01 0.9 %
dot products : 0.274463E+00 0.548926E-01 2.7 %
geodesic : 0.854030E-01 0.170806E-01 0.8 %
ffm_dgemm : 0.160840E-01 0.321679E-02 0.2 %
fmf_dgemm : 0.793385E-01 0.158677E-01 0.8 %
m_diagonalize : 0.679253E-03 0.135851E-03 0.0 %
exchange correlation : 0.106643E+00 0.213286E-01 1.1 %
local pseudopotentials : 0.397921E-02 0.795841E-03 0.0 %
non-local pseudopotentials : 0.477524E+00 0.955048E-01 4.7 %
hartree potentials : 0.120831E-02 0.241661E-03 0.0 %
ion-ion interaction : 0.459909E-02 0.919819E-03 0.0 %
structure factors : 0.189439E-01 0.378879E-02 0.2 %
phase factors : 0.123023E-03 0.246046E-04 0.0 %
masking and packing : 0.167381E+00 0.334762E-01 1.7 %
queue fft : 0.782321E+00 0.156464E+00 7.7 %
queue fft (serial) : 0.264118E+00 0.528236E-01 2.6 %
queue fft (message passing): 0.490940E+00 0.981880E-01 4.9 %
>>> JOB COMPLETED AT Sat Nov 14 00:34:08 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -168.27455416 -5.1D-03 0.00754 0.00204 0.04070 0.11328 143.3
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 1.49400 0.00164
2 Stretch 1 17 1.07776 0.00077
3 Stretch 1 18 1.07924 0.00105
4 Stretch 1 19 1.08512 0.00040
5 Stretch 2 3 1.39643 0.00122
6 Stretch 2 7 1.39597 0.00003
7 Stretch 3 4 1.37986 0.00086
8 Stretch 3 14 1.46526 -0.00590
9 Stretch 4 5 1.37564 0.00004
10 Stretch 4 20 1.07265 0.00086
11 Stretch 5 6 1.37555 -0.00096
12 Stretch 5 11 1.46487 -0.00697
13 Stretch 6 7 1.37888 0.00074
14 Stretch 6 21 1.07277 0.00084
15 Stretch 7 8 1.46450 -0.00704
16 Stretch 8 9 1.21886 -0.00754
17 Stretch 8 10 1.22191 -0.00591
18 Stretch 11 12 1.22217 -0.00525
19 Stretch 11 13 1.22152 -0.00639
20 Stretch 14 15 1.21927 -0.00662
21 Stretch 14 16 1.22264 -0.00549
22 Bend 1 2 3 123.20754 0.00057
23 Bend 1 2 7 121.94995 -0.00082
24 Bend 2 1 17 111.39259 0.00024
25 Bend 2 1 18 110.73145 0.00000
26 Bend 2 1 19 110.20233 0.00001
27 Bend 2 3 4 123.44861 -0.00116
28 Bend 2 3 14 120.96250 0.00137
29 Bend 2 7 6 123.67558 -0.00034
30 Bend 2 7 8 120.37523 0.00075
31 Bend 3 2 7 114.81491 0.00026
32 Bend 3 4 5 118.37963 0.00023
33 Bend 3 4 20 120.82208 -0.00062
34 Bend 3 14 15 116.87970 0.00066
35 Bend 3 14 16 117.43075 0.00087
36 Bend 4 3 14 115.58768 -0.00021
37 Bend 4 5 6 121.44362 0.00055
38 Bend 4 5 11 119.31335 0.00004
39 Bend 5 4 20 120.79801 0.00039
40 Bend 5 6 7 118.21882 0.00046
41 Bend 5 6 21 120.85672 0.00030
42 Bend 5 11 12 117.03772 -0.00038
43 Bend 5 11 13 116.86543 -0.00089
44 Bend 6 5 11 119.23715 -0.00059
45 Bend 6 7 8 115.94865 -0.00042
46 Bend 7 6 21 120.92391 -0.00076
47 Bend 7 8 9 116.87992 -0.00006
48 Bend 7 8 10 117.32869 0.00121
49 Bend 9 8 10 125.77484 -0.00116
50 Bend 12 11 13 126.09578 0.00126
51 Bend 15 14 16 125.66019 -0.00154
52 Bend 17 1 18 107.09930 -0.00102
53 Bend 17 1 19 108.66976 0.00024
54 Bend 18 1 19 108.64278 0.00052
55 Torsion 1 2 3 4 -179.61392 -0.00051
56 Torsion 1 2 3 14 -0.03180 -0.00077
57 Torsion 1 2 7 6 179.54691 0.00054
58 Torsion 1 2 7 8 -0.17416 0.00083
59 Torsion 2 3 4 5 0.60049 0.00032
60 Torsion 2 3 4 20 -179.58977 0.00013
61 Torsion 2 3 14 15 -122.44225 0.00019
62 Torsion 2 3 14 16 59.41579 0.00047
63 Torsion 2 7 6 5 -0.41419 -0.00032
64 Torsion 2 7 6 21 179.85596 -0.00008
65 Torsion 2 7 8 9 120.66501 -0.00014
66 Torsion 2 7 8 10 -60.72828 -0.00019
67 Torsion 3 2 1 17 -25.90115 -0.00047
68 Torsion 3 2 1 18 -144.97407 0.00066
69 Torsion 3 2 1 19 94.79533 -0.00001
70 Torsion 3 2 7 6 1.40030 0.00029
71 Torsion 3 2 7 8 -178.32076 0.00058
72 Torsion 3 4 5 6 0.51175 -0.00035
73 Torsion 3 4 5 11 179.62291 -0.00046
74 Torsion 4 3 2 7 -1.49350 -0.00028
75 Torsion 4 3 14 15 57.17117 -0.00006
76 Torsion 4 3 14 16 -120.97079 0.00022
77 Torsion 4 5 6 7 -0.60079 0.00034
78 Torsion 4 5 6 21 179.12925 0.00009
79 Torsion 4 5 11 12 179.92163 0.00022
80 Torsion 4 5 11 13 -0.43152 -0.00018
81 Torsion 5 4 3 14 -179.00221 0.00057
82 Torsion 5 6 7 8 179.31819 -0.00060
83 Torsion 6 5 4 20 -179.29803 -0.00015
84 Torsion 6 5 11 12 -0.94740 0.00013
85 Torsion 6 5 11 13 178.69945 -0.00028
86 Torsion 6 7 8 9 -59.07684 0.00014
87 Torsion 6 7 8 10 119.52987 0.00008
88 Torsion 7 2 1 17 156.10953 -0.00074
89 Torsion 7 2 1 18 37.03660 0.00039
90 Torsion 7 2 1 19 -83.19399 -0.00027
91 Torsion 7 2 3 14 178.08862 -0.00055
92 Torsion 7 6 5 11 -179.71261 0.00044
93 Torsion 8 7 6 21 -0.41166 -0.00036
94 Torsion 11 5 4 20 -0.18688 -0.00026
95 Torsion 11 5 6 21 0.01743 0.00020
96 Torsion 14 3 4 20 0.80753 0.00037
****************************************************
* *
* 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 Sat Nov 14 00:34:08 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:34:12 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682735843E+03 -0.64728E-03 0.41895E-01
20 -0.1682751059E+03 -0.23081E-04 0.82062E-04
30 -0.1682751740E+03 -0.16936E-05 0.20777E-05
40 -0.1682751801E+03 -0.19868E-06 0.20597E-06
50 -0.1682751806E+03 -0.94657E-07 0.92915E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:34:47 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682751806E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4500971134E+02 ( -0.10717E+01/electron)
hartree energy : 0.3127077811E+03 ( 0.74454E+01/electron)
exc-corr energy : -0.4242834455E+02 ( -0.10102E+01/electron)
ion-ion energy : 0.1767573488E+03 ( 0.84170E+01/ion)
kinetic (planewave) : 0.1179028819E+03 ( 0.28072E+01/electron)
V_local (planewave) : -0.7275518548E+03 ( -0.17323E+02/electron)
V_nl (planewave) : -0.5662993025E+01 ( -0.13483E+00/electron)
V_Coul (planewave) : 0.6254155623E+03 ( 0.14891E+02/electron)
V_xc. (planewave) : -0.5511330764E+02 ( -0.13122E+01/electron)
Virial Coefficient : -0.1381752427E+01
orbital energies:
-0.2396548E+00 ( -6.521eV)
-0.2451644E+00 ( -6.671eV)
-0.2471387E+00 ( -6.725eV)
-0.2616532E+00 ( -7.120eV)
-0.2624080E+00 ( -7.141eV)
-0.2734247E+00 ( -7.440eV)
-0.2758512E+00 ( -7.506eV)
-0.2789101E+00 ( -7.590eV)
-0.2846272E+00 ( -7.745eV)
-0.2883524E+00 ( -7.847eV)
-0.2963902E+00 ( -8.065eV)
-0.3549674E+00 ( -9.659eV)
-0.3596175E+00 ( -9.786eV)
-0.3675508E+00 ( -10.002eV)
-0.3863368E+00 ( -10.513eV)
-0.4062291E+00 ( -11.054eV)
-0.4342516E+00 ( -11.817eV)
-0.4477721E+00 ( -12.185eV)
-0.4555247E+00 ( -12.396eV)
-0.4632076E+00 ( -12.605eV)
-0.4681865E+00 ( -12.740eV)
-0.4727266E+00 ( -12.864eV)
-0.4811782E+00 ( -13.094eV)
-0.4869812E+00 ( -13.252eV)
-0.4940798E+00 ( -13.445eV)
-0.5102313E+00 ( -13.884eV)
-0.5141712E+00 ( -13.991eV)
-0.5363835E+00 ( -14.596eV)
-0.5422768E+00 ( -14.756eV)
-0.6130074E+00 ( -16.681eV)
-0.6526987E+00 ( -17.761eV)
-0.6654926E+00 ( -18.109eV)
-0.6957691E+00 ( -18.933eV)
-0.7686119E+00 ( -20.915eV)
-0.7720052E+00 ( -21.007eV)
-0.8492383E+00 ( -23.109eV)
-0.9718138E+00 ( -26.445eV)
-0.9803923E+00 ( -26.678eV)
-0.9805660E+00 ( -26.683eV)
-0.1134643E+01 ( -30.875eV)
-0.1142554E+01 ( -31.091eV)
-0.1142816E+01 ( -31.098eV)
Total PSPW energy : -0.1682751806E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0197, 0.0014, 0.0171 )
spin down ( -0.0197, 0.0014, 0.0171 )
total ( -0.0197, 0.0014, 0.0171 )
ionic ( -0.0282, 0.0009, 0.0171 )
crystal ( -0.0049, -0.0202, -0.0020 )
== Crystal Dipole ==
mu = ( 1.2450, -1.8185, -1.6025 ) au
|mu| = 2.7249 au, 6.9256 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7110, -0.0439, 0.0017 ) au
|mu| = 0.7124 au, 1.8106 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.456202E+01
main loop : 0.347162E+02
epilogue : 0.389090E+01
total : 0.431691E+02
cputime/step: 0.343725E+00 ( 101 evalulations, 44 linesearches)
Time spent doing total step percent
total time : 0.431701E+02 0.427427E+00 100.0 %
i/o time : 0.716223E+01 0.709132E-01 16.6 %
FFTs : 0.185143E+01 0.183310E-01 4.3 %
dot products : 0.474993E+01 0.470290E-01 11.0 %
geodesic : 0.401148E+01 0.397176E-01 9.3 %
ffm_dgemm : 0.586386E+00 0.580580E-02 1.4 %
fmf_dgemm : 0.329958E+01 0.326691E-01 7.6 %
m_diagonalize : 0.154447E-01 0.152918E-03 0.0 %
exchange correlation : 0.216570E+01 0.214426E-01 5.0 %
local pseudopotentials : 0.183392E-02 0.181576E-04 0.0 %
non-local pseudopotentials : 0.773468E+01 0.765810E-01 17.9 %
hartree potentials : 0.244248E-01 0.241830E-03 0.1 %
ion-ion interaction : 0.705290E-02 0.698307E-04 0.0 %
structure factors : 0.271935E+00 0.269243E-02 0.6 %
phase factors : 0.142097E-03 0.140691E-05 0.0 %
masking and packing : 0.294435E+01 0.291519E-01 6.8 %
queue fft : 0.159274E+02 0.157697E+00 36.9 %
queue fft (serial) : 0.536787E+01 0.531473E-01 12.4 %
queue fft (message passing): 0.100146E+02 0.991543E-01 23.2 %
>>> JOB COMPLETED AT Sat Nov 14 00:34:51 2015 <<<
Line search:
step= 1.00 grad=-1.3D-03 hess= 6.4D-04 energy= -168.275181 mode=accept
new step= 1.00 predicted energy= -168.275181
--------
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 -2.74889912 -0.08898970 0.00154332
2 C 6.0000 -1.25975760 -0.03573124 0.02425565
3 C 6.0000 -0.53946884 1.15521715 -0.03417180
4 C 6.0000 0.83461896 1.22145135 -0.03424608
5 C 6.0000 1.54060204 0.04518287 0.02206507
6 C 6.0000 0.90415141 -1.17226715 0.05909797
7 C 6.0000 -0.47104012 -1.18459740 0.05872931
8 N 7.0000 -1.10713010 -2.51483326 0.09843454
9 O 8.0000 -0.84052952 -3.28415439 -0.81693936
10 O 8.0000 -1.83164270 -2.75368868 1.05912031
11 N 7.0000 3.01396658 0.09094203 0.02553634
12 O 8.0000 3.60711807 -0.98084275 0.08166765
13 O 8.0000 3.54108053 1.19727730 -0.02874746
14 N 7.0000 -1.24116983 2.44994294 -0.10422381
15 O 8.0000 -0.97748276 3.16438803 -1.06313745
16 O 8.0000 -2.00637186 2.72164222 0.81574052
17 H 1.0000 -3.17636679 0.82481094 0.37188736
18 H 1.0000 -3.10981677 -0.89701555 0.61327849
19 H 1.0000 -3.10143439 -0.24726670 -1.01062828
20 H 1.0000 1.34438614 2.16041441 -0.07637971
21 H 1.0000 1.46809613 -2.08052121 0.08722000
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1102.1443951770
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.7877409168 0.1915292475 2.0576880551
****************************************************
* *
* 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 Sat Nov 14 00:34:51 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:34:56 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682751806E+03 -0.43198E-07 0.40206E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:34:57 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682751806E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4500971152E+02 ( -0.10717E+01/electron)
hartree energy : 0.3127077811E+03 ( 0.74454E+01/electron)
exc-corr energy : -0.4242834480E+02 ( -0.10102E+01/electron)
ion-ion energy : 0.1767573488E+03 ( 0.84170E+01/ion)
kinetic (planewave) : 0.1179028823E+03 ( 0.28072E+01/electron)
V_local (planewave) : -0.7275518550E+03 ( -0.17323E+02/electron)
V_nl (planewave) : -0.5662992948E+01 ( -0.13483E+00/electron)
V_Coul (planewave) : 0.6254155621E+03 ( 0.14891E+02/electron)
V_xc. (planewave) : -0.5511330798E+02 ( -0.13122E+01/electron)
Virial Coefficient : -0.1381752428E+01
orbital energies:
-0.2396547E+00 ( -6.521eV)
-0.2451643E+00 ( -6.671eV)
-0.2471387E+00 ( -6.725eV)
-0.2616532E+00 ( -7.120eV)
-0.2624079E+00 ( -7.141eV)
-0.2734246E+00 ( -7.440eV)
-0.2758512E+00 ( -7.506eV)
-0.2789101E+00 ( -7.590eV)
-0.2846271E+00 ( -7.745eV)
-0.2883524E+00 ( -7.847eV)
-0.2963902E+00 ( -8.065eV)
-0.3549674E+00 ( -9.659eV)
-0.3596175E+00 ( -9.786eV)
-0.3675509E+00 ( -10.002eV)
-0.3863368E+00 ( -10.513eV)
-0.4062291E+00 ( -11.054eV)
-0.4342516E+00 ( -11.817eV)
-0.4477721E+00 ( -12.185eV)
-0.4555246E+00 ( -12.396eV)
-0.4632076E+00 ( -12.605eV)
-0.4681865E+00 ( -12.740eV)
-0.4727266E+00 ( -12.864eV)
-0.4811782E+00 ( -13.094eV)
-0.4869812E+00 ( -13.252eV)
-0.4940798E+00 ( -13.445eV)
-0.5102312E+00 ( -13.884eV)
-0.5141713E+00 ( -13.991eV)
-0.5363835E+00 ( -14.596eV)
-0.5422768E+00 ( -14.756eV)
-0.6130075E+00 ( -16.681eV)
-0.6526987E+00 ( -17.761eV)
-0.6654926E+00 ( -18.109eV)
-0.6957692E+00 ( -18.933eV)
-0.7686119E+00 ( -20.915eV)
-0.7720052E+00 ( -21.007eV)
-0.8492383E+00 ( -23.109eV)
-0.9718138E+00 ( -26.445eV)
-0.9803923E+00 ( -26.678eV)
-0.9805660E+00 ( -26.683eV)
-0.1134643E+01 ( -30.875eV)
-0.1142554E+01 ( -31.091eV)
-0.1142816E+01 ( -31.098eV)
Total PSPW energy : -0.1682751806E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0197, 0.0014, 0.0171 )
spin down ( -0.0197, 0.0014, 0.0171 )
total ( -0.0197, 0.0014, 0.0171 )
ionic ( -0.0282, 0.0009, 0.0171 )
crystal ( -0.0049, -0.0202, -0.0020 )
== Crystal Dipole ==
mu = ( 1.2450, -1.8185, -1.6025 ) au
|mu| = 2.7249 au, 6.9256 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7110, -0.0439, 0.0017 ) au
|mu| = 0.7124 au, 1.8106 Debye
Translation force removed: ( -0.00011 0.00006 0.00017)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000830 0.000716 0.000285 )
2 C ( -0.002026 -0.000188 0.001866 )
3 C ( 0.000119 -0.001241 -0.000409 )
4 C ( 0.000004 0.001665 -0.001370 )
5 C ( 0.000850 0.000095 0.000717 )
6 C ( -0.000129 -0.001904 -0.001149 )
7 C ( 0.000503 0.001148 -0.000912 )
8 N ( -0.000948 -0.002951 0.001027 )
9 O ( -0.000074 0.001623 0.001410 )
10 O ( 0.000756 -0.000610 -0.001894 )
11 N ( 0.002826 0.000212 0.000484 )
12 O ( -0.000937 -0.000071 -0.000281 )
13 O ( -0.000750 -0.000613 -0.000096 )
14 N ( -0.001034 0.002325 0.001486 )
15 O ( -0.000464 -0.000333 0.001274 )
16 O ( 0.000550 0.000204 -0.002069 )
17 H ( -0.000459 0.000953 -0.000806 )
18 H ( -0.000458 -0.001315 -0.000347 )
19 H ( -0.000196 -0.000458 -0.000803 )
20 H ( 0.001088 0.001002 -0.001050 )
21 H ( 0.001104 -0.001071 -0.000786 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.895139E-02
|F|/nion = 0.426257E-03
max|Fatom|= 0.326510E-02 ( 0.168eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.488552E+01
main loop : 0.172231E+01
epilogue : 0.385343E+01
total : 0.104613E+02
cputime/step: 0.344462E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.104620E+02 0.209240E+01 100.0 %
i/o time : 0.741025E+01 0.148205E+01 70.8 %
FFTs : 0.927589E-01 0.185518E-01 0.9 %
dot products : 0.273973E+00 0.547947E-01 2.6 %
geodesic : 0.854046E-01 0.170809E-01 0.8 %
ffm_dgemm : 0.161221E-01 0.322442E-02 0.2 %
fmf_dgemm : 0.792575E-01 0.158515E-01 0.8 %
m_diagonalize : 0.673055E-03 0.134611E-03 0.0 %
exchange correlation : 0.106846E+00 0.213693E-01 1.0 %
local pseudopotentials : 0.399518E-02 0.799036E-03 0.0 %
non-local pseudopotentials : 0.477601E+00 0.955202E-01 4.6 %
hartree potentials : 0.122976E-02 0.245953E-03 0.0 %
ion-ion interaction : 0.476193E-02 0.952387E-03 0.0 %
structure factors : 0.189268E-01 0.378535E-02 0.2 %
phase factors : 0.125885E-03 0.251770E-04 0.0 %
masking and packing : 0.169692E+00 0.339384E-01 1.6 %
queue fft : 0.784987E+00 0.156997E+00 7.5 %
queue fft (serial) : 0.263896E+00 0.527791E-01 2.5 %
queue fft (message passing): 0.493606E+00 0.987211E-01 4.7 %
>>> JOB COMPLETED AT Sat Nov 14 00:35:01 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -168.27518063 -6.3D-04 0.00250 0.00082 0.01761 0.04720 197.0
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 1.49027 -0.00052
2 Stretch 1 17 1.07467 -0.00083
3 Stretch 1 18 1.07582 -0.00102
4 Stretch 1 19 1.08343 -0.00075
5 Stretch 2 3 1.39305 -0.00216
6 Stretch 2 7 1.39397 -0.00219
7 Stretch 3 4 1.37568 -0.00225
8 Stretch 3 14 1.47432 -0.00250
9 Stretch 4 5 1.37302 -0.00243
10 Stretch 4 20 1.06925 -0.00144
11 Stretch 5 6 1.37427 -0.00184
12 Stretch 5 11 1.47408 -0.00096
13 Stretch 6 7 1.37525 -0.00139
14 Stretch 6 21 1.06946 -0.00141
15 Stretch 7 8 1.47503 -0.00186
16 Stretch 8 9 1.22509 0.00230
17 Stretch 8 10 1.22674 0.00161
18 Stretch 11 12 1.22626 0.00045
19 Stretch 11 13 1.22669 0.00087
20 Stretch 14 15 1.22453 0.00136
21 Stretch 14 16 1.22707 0.00174
22 Bend 1 2 3 123.13284 -0.00009
23 Bend 1 2 7 122.43225 -0.00011
24 Bend 2 1 17 111.21240 -0.00024
25 Bend 2 1 18 110.69566 -0.00021
26 Bend 2 1 19 110.15743 0.00022
27 Bend 2 3 4 123.89156 0.00005
28 Bend 2 3 14 120.44295 -0.00016
29 Bend 2 7 6 123.94525 -0.00044
30 Bend 2 7 8 119.99553 -0.00051
31 Bend 3 2 7 114.39852 0.00021
32 Bend 3 4 5 118.18605 0.00040
33 Bend 3 4 20 121.23052 -0.00041
34 Bend 3 14 15 116.55723 -0.00006
35 Bend 3 14 16 117.10555 -0.00058
36 Bend 4 3 14 115.66536 0.00011
37 Bend 4 5 6 121.46097 -0.00014
38 Bend 4 5 11 119.17213 -0.00050
39 Bend 5 4 20 120.58342 0.00001
40 Bend 5 6 7 118.10150 -0.00007
41 Bend 5 6 21 120.58720 0.00022
42 Bend 5 11 12 117.15832 0.00053
43 Bend 5 11 13 117.21868 0.00003
44 Bend 6 5 11 119.36230 0.00063
45 Bend 6 7 8 116.05921 0.00095
46 Bend 7 6 21 121.31129 -0.00015
47 Bend 7 8 9 116.89584 0.00071
48 Bend 7 8 10 116.83126 -0.00095
49 Bend 9 8 10 126.25608 0.00024
50 Bend 12 11 13 125.62298 -0.00056
51 Bend 15 14 16 126.31319 0.00063
52 Bend 17 1 18 108.01414 -0.00023
53 Bend 17 1 19 108.46577 0.00018
54 Bend 18 1 19 108.20013 0.00029
55 Torsion 1 2 3 4 -178.99771 -0.00041
56 Torsion 1 2 3 14 0.86725 -0.00040
57 Torsion 1 2 7 6 178.93013 0.00036
58 Torsion 1 2 7 8 -1.09750 0.00028
59 Torsion 2 3 4 5 0.22553 0.00020
60 Torsion 2 3 4 20 -179.74528 0.00019
61 Torsion 2 3 14 15 -122.68551 0.00010
62 Torsion 2 3 14 16 58.98412 0.00028
63 Torsion 2 7 6 5 -0.06081 -0.00013
64 Torsion 2 7 6 21 179.94358 -0.00011
65 Torsion 2 7 8 9 120.84818 -0.00006
66 Torsion 2 7 8 10 -60.54924 -0.00002
67 Torsion 3 2 1 17 -25.50456 -0.00018
68 Torsion 3 2 1 18 -145.58640 0.00041
69 Torsion 3 2 1 19 94.78701 0.00004
70 Torsion 3 2 7 6 1.06147 0.00006
71 Torsion 3 2 7 8 -178.96616 -0.00002
72 Torsion 3 4 5 6 0.89134 -0.00026
73 Torsion 3 4 5 11 -179.89440 -0.00022
74 Torsion 4 3 2 7 -1.14591 -0.00011
75 Torsion 4 3 14 15 57.19014 0.00010
76 Torsion 4 3 14 16 -121.14024 0.00028
77 Torsion 4 5 6 7 -0.96888 0.00023
78 Torsion 4 5 6 21 179.02677 0.00022
79 Torsion 4 5 11 12 179.73712 -0.00006
80 Torsion 4 5 11 13 -0.30506 -0.00003
81 Torsion 5 4 3 14 -179.64532 0.00020
82 Torsion 5 6 7 8 179.96583 -0.00005
83 Torsion 6 5 4 20 -179.13766 -0.00025
84 Torsion 6 5 11 12 -1.03190 -0.00002
85 Torsion 6 5 11 13 178.92592 0.00001
86 Torsion 6 7 8 9 -59.17734 -0.00013
87 Torsion 6 7 8 10 119.42525 -0.00009
88 Torsion 7 2 1 17 156.81340 -0.00051
89 Torsion 7 2 1 18 36.73157 0.00008
90 Torsion 7 2 1 19 -82.89502 -0.00029
91 Torsion 7 2 3 14 178.71906 -0.00010
92 Torsion 7 6 5 11 179.81832 0.00019
93 Torsion 8 7 6 21 -0.02978 -0.00004
94 Torsion 11 5 4 20 0.07661 -0.00020
95 Torsion 11 5 6 21 -0.18604 0.00018
96 Torsion 14 3 4 20 0.38388 0.00018
****************************************************
* *
* 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 Sat Nov 14 00:35:01 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:35:06 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682748360E+03 -0.20194E-03 0.14853E-01
20 -0.1682753113E+03 -0.77328E-05 0.22886E-04
30 -0.1682753352E+03 -0.67011E-06 0.10304E-05
40 -0.1682753379E+03 -0.10133E-06 0.20478E-06
50 -0.1682753380E+03 -0.83935E-07 0.85095E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:35:38 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682753380E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498862180E+02 ( -0.10712E+01/electron)
hartree energy : 0.3121550294E+03 ( 0.74323E+01/electron)
exc-corr energy : -0.4241705870E+02 ( -0.10099E+01/electron)
ion-ion energy : 0.1761869890E+03 ( 0.83899E+01/ion)
kinetic (planewave) : 0.1178596365E+03 ( 0.28062E+01/electron)
V_local (planewave) : -0.7264034843E+03 ( -0.17295E+02/electron)
V_nl (planewave) : -0.5656449878E+01 ( -0.13468E+00/electron)
V_Coul (planewave) : 0.6243100588E+03 ( 0.14865E+02/electron)
V_xc. (planewave) : -0.5509838289E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381713563E+01
orbital energies:
-0.2394733E+00 ( -6.516eV)
-0.2455579E+00 ( -6.682eV)
-0.2470106E+00 ( -6.722eV)
-0.2614214E+00 ( -7.114eV)
-0.2621776E+00 ( -7.134eV)
-0.2731639E+00 ( -7.433eV)
-0.2756394E+00 ( -7.501eV)
-0.2790931E+00 ( -7.595eV)
-0.2846856E+00 ( -7.747eV)
-0.2881715E+00 ( -7.842eV)
-0.2959526E+00 ( -8.053eV)
-0.3554145E+00 ( -9.671eV)
-0.3590949E+00 ( -9.772eV)
-0.3680663E+00 ( -10.016eV)
-0.3862114E+00 ( -10.509eV)
-0.4056811E+00 ( -11.039eV)
-0.4344909E+00 ( -11.823eV)
-0.4478604E+00 ( -12.187eV)
-0.4556259E+00 ( -12.398eV)
-0.4629414E+00 ( -12.597eV)
-0.4679107E+00 ( -12.733eV)
-0.4723468E+00 ( -12.853eV)
-0.4807904E+00 ( -13.083eV)
-0.4866293E+00 ( -13.242eV)
-0.4938726E+00 ( -13.439eV)
-0.5101648E+00 ( -13.882eV)
-0.5135582E+00 ( -13.975eV)
-0.5359587E+00 ( -14.584eV)
-0.5417714E+00 ( -14.742eV)
-0.6128595E+00 ( -16.677eV)
-0.6517737E+00 ( -17.736eV)
-0.6640966E+00 ( -18.071eV)
-0.6952591E+00 ( -18.919eV)
-0.7673162E+00 ( -20.880eV)
-0.7709440E+00 ( -20.979eV)
-0.8481807E+00 ( -23.080eV)
-0.9719769E+00 ( -26.449eV)
-0.9802446E+00 ( -26.674eV)
-0.9808262E+00 ( -26.690eV)
-0.1134288E+01 ( -30.866eV)
-0.1142667E+01 ( -31.094eV)
-0.1143141E+01 ( -31.107eV)
Total PSPW energy : -0.1682753380E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0186, -0.0002, 0.0210 )
spin down ( -0.0186, -0.0002, 0.0210 )
total ( -0.0186, -0.0002, 0.0210 )
ionic ( -0.0271, -0.0006, 0.0209 )
crystal ( -0.0098, -0.0240, -0.0047 )
== Crystal Dipole ==
mu = ( 0.7392, -1.9994, -2.1554 ) au
|mu| = 3.0315 au, 7.7048 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7123, -0.0381, -0.0086 ) au
|mu| = 0.7134 au, 1.8132 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.457178E+01
main loop : 0.318589E+02
epilogue : 0.384900E+01
total : 0.402797E+02
cputime/step: 0.342569E+00 ( 93 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.402805E+02 0.433124E+00 100.0 %
i/o time : 0.712878E+01 0.766535E-01 17.7 %
FFTs : 0.171022E+01 0.183894E-01 4.2 %
dot products : 0.418269E+01 0.449751E-01 10.4 %
geodesic : 0.353190E+01 0.379775E-01 8.8 %
ffm_dgemm : 0.534859E+00 0.575117E-02 1.3 %
fmf_dgemm : 0.305851E+01 0.328872E-01 7.6 %
m_diagonalize : 0.141389E-01 0.152031E-03 0.0 %
exchange correlation : 0.199562E+01 0.214583E-01 5.0 %
local pseudopotentials : 0.183892E-02 0.197734E-04 0.0 %
non-local pseudopotentials : 0.711663E+01 0.765229E-01 17.7 %
hartree potentials : 0.236776E-01 0.254598E-03 0.1 %
ion-ion interaction : 0.689316E-02 0.741200E-04 0.0 %
structure factors : 0.250982E+00 0.269873E-02 0.6 %
phase factors : 0.128031E-03 0.137668E-05 0.0 %
masking and packing : 0.275256E+01 0.295974E-01 6.8 %
queue fft : 0.147187E+02 0.158266E+00 36.5 %
queue fft (serial) : 0.495317E+01 0.532599E-01 12.3 %
queue fft (message passing): 0.926103E+01 0.995810E-01 23.0 %
>>> JOB COMPLETED AT Sat Nov 14 00:35:42 2015 <<<
Line search:
step= 1.00 grad=-2.7D-04 hess= 1.2D-04 energy= -168.275338 mode=downhill
new step= 1.18 predicted energy= -168.275342
--------
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 -2.75344546 -0.08598613 -0.00098454
2 C 6.0000 -1.26444448 -0.03381225 0.02816148
3 C 6.0000 -0.54126490 1.15788230 -0.03246499
4 C 6.0000 0.83497489 1.22623242 -0.03928038
5 C 6.0000 1.54105411 0.04698707 0.01933115
6 C 6.0000 0.90404455 -1.17238322 0.05668476
7 C 6.0000 -0.47183741 -1.18280921 0.06192048
8 N 7.0000 -1.10173738 -2.52210019 0.10694656
9 O 8.0000 -0.82747559 -3.28530386 -0.80926477
10 O 8.0000 -1.82293894 -2.77127441 1.06630442
11 N 7.0000 3.01856191 0.08509418 0.02465913
12 O 8.0000 3.60104480 -0.99293208 0.08239426
13 O 8.0000 3.55305801 1.18807143 -0.02889700
14 N 7.0000 -1.24618005 2.45845900 -0.09638940
15 O 8.0000 -0.98505377 3.17496079 -1.05384333
16 O 8.0000 -2.01253594 2.72955588 0.82117352
17 H 1.0000 -3.18441171 0.83100253 0.35947447
18 H 1.0000 -3.12017611 -0.89688077 0.60526266
19 H 1.0000 -3.09853311 -0.24765998 -1.01618441
20 H 1.0000 1.34865875 2.16480361 -0.08687260
21 H 1.0000 1.47154731 -2.08054588 0.08197112
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1100.6250670719
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.6521957304 0.0041162357 2.5951792354
****************************************************
* *
* 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 Sat Nov 14 00:35:42 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:35:47 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682753247E+03 -0.68487E-05 0.50318E-03
20 -0.1682753408E+03 -0.26569E-06 0.78677E-06
30 -0.1682753414E+03 -0.99384E-07 0.13271E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:36:05 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682753414E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498484225E+02 ( -0.10711E+01/electron)
hartree energy : 0.3120539775E+03 ( 0.74299E+01/electron)
exc-corr energy : -0.4241499638E+02 ( -0.10099E+01/electron)
ion-ion energy : 0.1760828184E+03 ( 0.83849E+01/ion)
kinetic (planewave) : 0.1178517706E+03 ( 0.28060E+01/electron)
V_local (planewave) : -0.7261936617E+03 ( -0.17290E+02/electron)
V_nl (planewave) : -0.5655249843E+01 ( -0.13465E+00/electron)
V_Coul (planewave) : 0.6241079551E+03 ( 0.14860E+02/electron)
V_xc. (planewave) : -0.5509565637E+02 ( -0.13118E+01/electron)
Virial Coefficient : -0.1381706970E+01
orbital energies:
-0.2394384E+00 ( -6.516eV)
-0.2456263E+00 ( -6.684eV)
-0.2469882E+00 ( -6.721eV)
-0.2613756E+00 ( -7.112eV)
-0.2621369E+00 ( -7.133eV)
-0.2731101E+00 ( -7.432eV)
-0.2756061E+00 ( -7.500eV)
-0.2791240E+00 ( -7.595eV)
-0.2846951E+00 ( -7.747eV)
-0.2881385E+00 ( -7.841eV)
-0.2958745E+00 ( -8.051eV)
-0.3555005E+00 ( -9.674eV)
-0.3589980E+00 ( -9.769eV)
-0.3681662E+00 ( -10.018eV)
-0.3861865E+00 ( -10.509eV)
-0.4055849E+00 ( -11.037eV)
-0.4345370E+00 ( -11.824eV)
-0.4478775E+00 ( -12.187eV)
-0.4556441E+00 ( -12.399eV)
-0.4628922E+00 ( -12.596eV)
-0.4678613E+00 ( -12.731eV)
-0.4722777E+00 ( -12.851eV)
-0.4807223E+00 ( -13.081eV)
-0.4865627E+00 ( -13.240eV)
-0.4938362E+00 ( -13.438eV)
-0.5101522E+00 ( -13.882eV)
-0.5134473E+00 ( -13.972eV)
-0.5358815E+00 ( -14.582eV)
-0.5416840E+00 ( -14.740eV)
-0.6128367E+00 ( -16.676eV)
-0.6516023E+00 ( -17.731eV)
-0.6638426E+00 ( -18.064eV)
-0.6951688E+00 ( -18.917eV)
-0.7670824E+00 ( -20.874eV)
-0.7707513E+00 ( -20.973eV)
-0.8479906E+00 ( -23.075eV)
-0.9720047E+00 ( -26.450eV)
-0.9802252E+00 ( -26.673eV)
-0.9808718E+00 ( -26.691eV)
-0.1134221E+01 ( -30.864eV)
-0.1142697E+01 ( -31.095eV)
-0.1143201E+01 ( -31.108eV)
Total PSPW energy : -0.1682753414E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0184, -0.0004, 0.0217 )
spin down ( -0.0184, -0.0004, 0.0217 )
total ( -0.0184, -0.0004, 0.0217 )
ionic ( -0.0269, -0.0009, 0.0216 )
crystal ( -0.0085, -0.0237, -0.0072 )
== Crystal Dipole ==
mu = ( 0.8352, -1.9565, -2.4308 ) au
|mu| = 3.2302 au, 8.2099 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7129, -0.0365, -0.0105 ) au
|mu| = 0.7139 au, 1.8144 Debye
Translation force removed: ( -0.00001 0.00006 0.00007)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000499 0.000022 -0.000308 )
2 C ( 0.000588 -0.000114 0.001817 )
3 C ( -0.000260 0.000125 -0.000030 )
4 C ( 0.000077 -0.000180 -0.000730 )
5 C ( 0.000424 0.000283 0.000346 )
6 C ( 0.000029 0.000011 -0.000607 )
7 C ( -0.000755 0.000076 -0.000072 )
8 N ( -0.000607 -0.000376 0.000660 )
9 O ( -0.000092 -0.000046 0.000230 )
10 O ( 0.000381 0.000946 -0.001047 )
11 N ( 0.000783 -0.000008 0.000376 )
12 O ( -0.000237 0.001456 -0.000115 )
13 O ( -0.001086 -0.001378 -0.000212 )
14 N ( -0.000576 0.000809 0.000472 )
15 O ( 0.000526 -0.000852 0.000272 )
16 O ( 0.000439 -0.000628 -0.000642 )
17 H ( -0.000336 0.000236 -0.000284 )
18 H ( -0.000294 -0.000558 0.000043 )
19 H ( -0.000010 -0.000293 -0.000411 )
20 H ( 0.000090 0.000223 -0.000704 )
21 H ( 0.000052 -0.000186 -0.000557 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.450446E-02
|F|/nion = 0.214498E-03
max|Fatom|= 0.191332E-02 ( 0.098eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.495636E+01
main loop : 0.189583E+02
epilogue : 0.385272E+01
total : 0.277673E+02
cputime/step: 0.344695E+00 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.277681E+02 0.504875E+00 100.0 %
i/o time : 0.751427E+01 0.136623E+00 27.1 %
FFTs : 0.101327E+01 0.184231E-01 3.6 %
dot products : 0.253497E+01 0.460903E-01 9.1 %
geodesic : 0.206683E+01 0.375787E-01 7.4 %
ffm_dgemm : 0.314028E+00 0.570959E-02 1.1 %
fmf_dgemm : 0.179252E+01 0.325913E-01 6.5 %
m_diagonalize : 0.843261E-02 0.153320E-03 0.0 %
exchange correlation : 0.118473E+01 0.215405E-01 4.3 %
local pseudopotentials : 0.402999E-02 0.732725E-04 0.0 %
non-local pseudopotentials : 0.431532E+01 0.784603E-01 15.5 %
hartree potentials : 0.144529E-01 0.262781E-03 0.1 %
ion-ion interaction : 0.745392E-02 0.135526E-03 0.0 %
structure factors : 0.153863E+00 0.279752E-02 0.6 %
phase factors : 0.130891E-03 0.237983E-05 0.0 %
masking and packing : 0.165222E+01 0.300404E-01 6.0 %
queue fft : 0.871414E+01 0.158439E+00 31.4 %
queue fft (serial) : 0.292098E+01 0.531088E-01 10.5 %
queue fft (message passing): 0.549463E+01 0.999024E-01 19.8 %
>>> JOB COMPLETED AT Sat Nov 14 00:36:09 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -168.27534141 -1.6D-04 0.00169 0.00040 0.01227 0.03320 265.1
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 1.49020 -0.00010
2 Stretch 1 17 1.07542 -0.00027
3 Stretch 1 18 1.07684 -0.00055
4 Stretch 1 19 1.08437 -0.00038
5 Stretch 2 3 1.39528 0.00014
6 Stretch 2 7 1.39627 0.00096
7 Stretch 3 4 1.37795 0.00019
8 Stretch 3 14 1.48071 0.00076
9 Stretch 4 5 1.37572 0.00035
10 Stretch 4 20 1.07101 -0.00029
11 Stretch 5 6 1.37624 -0.00036
12 Stretch 5 11 1.47801 0.00048
13 Stretch 6 7 1.37593 -0.00048
14 Stretch 6 21 1.07119 -0.00017
15 Stretch 7 8 1.48071 0.00041
16 Stretch 8 9 1.22358 0.00018
17 Stretch 8 10 1.22580 0.00124
18 Stretch 11 12 1.22669 0.00140
19 Stretch 11 13 1.22683 0.00169
20 Stretch 14 15 1.22404 0.00067
21 Stretch 14 16 1.22585 0.00081
22 Bend 1 2 3 123.15741 -0.00033
23 Bend 1 2 7 122.60654 0.00058
24 Bend 2 1 17 111.34669 -0.00023
25 Bend 2 1 18 110.83283 -0.00009
26 Bend 2 1 19 109.96910 0.00021
27 Bend 2 3 4 124.07245 -0.00017
28 Bend 2 3 14 120.35247 -0.00014
29 Bend 2 7 6 124.14671 -0.00005
30 Bend 2 7 8 120.23598 0.00073
31 Bend 3 2 7 114.18385 -0.00024
32 Bend 3 4 5 118.02627 -0.00002
33 Bend 3 4 20 121.51491 0.00003
34 Bend 3 14 15 116.51018 0.00046
35 Bend 3 14 16 117.35811 0.00002
36 Bend 4 3 14 115.57505 0.00031
37 Bend 4 5 6 121.53866 0.00015
38 Bend 4 5 11 119.41441 0.00054
39 Bend 5 4 20 120.45874 -0.00001
40 Bend 5 6 7 118.01237 0.00033
41 Bend 5 6 21 120.43696 -0.00018
42 Bend 5 11 12 116.88447 -0.00056
43 Bend 5 11 13 117.29340 0.00051
44 Bend 6 5 11 119.04202 -0.00069
45 Bend 6 7 8 115.61731 -0.00068
46 Bend 7 6 21 121.55063 -0.00015
47 Bend 7 8 9 116.49067 -0.00034
48 Bend 7 8 10 117.25467 0.00050
49 Bend 9 8 10 126.23668 -0.00017
50 Bend 12 11 13 125.82213 0.00005
51 Bend 15 14 16 126.11472 -0.00048
52 Bend 17 1 18 108.47651 -0.00001
53 Bend 17 1 19 108.26413 0.00004
54 Bend 18 1 19 107.84385 0.00008
55 Torsion 1 2 3 4 -178.37390 -0.00030
56 Torsion 1 2 3 14 1.55913 -0.00022
57 Torsion 1 2 7 6 178.35230 0.00023
58 Torsion 1 2 7 8 -1.65389 0.00022
59 Torsion 2 3 4 5 -0.10244 0.00012
60 Torsion 2 3 4 20 -179.99893 0.00014
61 Torsion 2 3 14 15 -122.85716 0.00013
62 Torsion 2 3 14 16 58.54960 0.00006
63 Torsion 2 7 6 5 0.17634 -0.00004
64 Torsion 2 7 6 21 -179.89920 -0.00010
65 Torsion 2 7 8 9 120.96143 -0.00003
66 Torsion 2 7 8 10 -60.48383 -0.00030
67 Torsion 3 2 1 17 -25.27580 0.00000
68 Torsion 3 2 1 18 -146.12478 0.00023
69 Torsion 3 2 1 19 94.72526 0.00005
70 Torsion 3 2 7 6 0.90462 0.00000
71 Torsion 3 2 7 8 -179.10156 -0.00001
72 Torsion 3 4 5 6 1.29530 -0.00015
73 Torsion 3 4 5 11 -179.51819 -0.00012
74 Torsion 4 3 2 7 -0.94215 -0.00004
75 Torsion 4 3 14 15 57.08133 0.00019
76 Torsion 4 3 14 16 -121.51190 0.00013
77 Torsion 4 5 6 7 -1.33019 0.00012
78 Torsion 4 5 6 21 178.74447 0.00017
79 Torsion 4 5 11 12 179.76682 0.00000
80 Torsion 4 5 11 13 -0.23555 0.00006
81 Torsion 5 4 3 14 179.96163 0.00005
82 Torsion 5 6 7 8 -179.81773 -0.00003
83 Torsion 6 5 4 20 -178.80707 -0.00017
84 Torsion 6 5 11 12 -1.02621 0.00004
85 Torsion 6 5 11 13 178.97141 0.00010
86 Torsion 6 7 8 9 -59.04425 -0.00004
87 Torsion 6 7 8 10 119.51049 -0.00031
88 Torsion 7 2 1 17 157.50555 -0.00026
89 Torsion 7 2 1 18 36.65657 -0.00003
90 Torsion 7 2 1 19 -82.49339 -0.00021
91 Torsion 7 2 3 14 178.99088 0.00003
92 Torsion 7 6 5 11 179.48034 0.00007
93 Torsion 8 7 6 21 0.10673 -0.00008
94 Torsion 11 5 4 20 0.37944 -0.00013
95 Torsion 11 5 6 21 -0.44500 0.00013
96 Torsion 14 3 4 20 0.06514 0.00007
****************************************************
* *
* 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 Sat Nov 14 00:36:09 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:36:14 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682750396E+03 -0.13914E-03 0.98430E-02
20 -0.1682753699E+03 -0.52066E-05 0.16037E-04
30 -0.1682753856E+03 -0.41165E-06 0.69439E-06
40 -0.1682753870E+03 -0.83870E-07 0.86128E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:36:43 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682753870E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498609196E+02 ( -0.10711E+01/electron)
hartree energy : 0.3120968283E+03 ( 0.74309E+01/electron)
exc-corr energy : -0.4241661062E+02 ( -0.10099E+01/electron)
ion-ion energy : 0.1761262852E+03 ( 0.83870E+01/ion)
kinetic (planewave) : 0.1178631867E+03 ( 0.28063E+01/electron)
V_local (planewave) : -0.7262858246E+03 ( -0.17293E+02/electron)
V_nl (planewave) : -0.5659251971E+01 ( -0.13474E+00/electron)
V_Coul (planewave) : 0.6241936566E+03 ( 0.14862E+02/electron)
V_xc. (planewave) : -0.5509785873E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381680601E+01
orbital energies:
-0.2394213E+00 ( -6.515eV)
-0.2456839E+00 ( -6.685eV)
-0.2470353E+00 ( -6.722eV)
-0.2612356E+00 ( -7.109eV)
-0.2619123E+00 ( -7.127eV)
-0.2729533E+00 ( -7.427eV)
-0.2754873E+00 ( -7.496eV)
-0.2792536E+00 ( -7.599eV)
-0.2848369E+00 ( -7.751eV)
-0.2882459E+00 ( -7.844eV)
-0.2956812E+00 ( -8.046eV)
-0.3555937E+00 ( -9.676eV)
-0.3585632E+00 ( -9.757eV)
-0.3682242E+00 ( -10.020eV)
-0.3860056E+00 ( -10.504eV)
-0.4052340E+00 ( -11.027eV)
-0.4346345E+00 ( -11.827eV)
-0.4478737E+00 ( -12.187eV)
-0.4557480E+00 ( -12.402eV)
-0.4628998E+00 ( -12.596eV)
-0.4679152E+00 ( -12.733eV)
-0.4723351E+00 ( -12.853eV)
-0.4806004E+00 ( -13.078eV)
-0.4870873E+00 ( -13.254eV)
-0.4939473E+00 ( -13.441eV)
-0.5101386E+00 ( -13.882eV)
-0.5133287E+00 ( -13.968eV)
-0.5355552E+00 ( -14.573eV)
-0.5414753E+00 ( -14.734eV)
-0.6125804E+00 ( -16.669eV)
-0.6511742E+00 ( -17.719eV)
-0.6632767E+00 ( -18.049eV)
-0.6947610E+00 ( -18.906eV)
-0.7664502E+00 ( -20.856eV)
-0.7703918E+00 ( -20.964eV)
-0.8475209E+00 ( -23.062eV)
-0.9729004E+00 ( -26.474eV)
-0.9809078E+00 ( -26.692eV)
-0.9816374E+00 ( -26.712eV)
-0.1135351E+01 ( -30.895eV)
-0.1143221E+01 ( -31.109eV)
-0.1143967E+01 ( -31.129eV)
Total PSPW energy : -0.1682753870E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0191, 0.0026, 0.0246 )
spin down ( -0.0191, 0.0026, 0.0246 )
total ( -0.0191, 0.0026, 0.0246 )
ionic ( -0.0276, 0.0021, 0.0244 )
crystal ( -0.0081, -0.0237, -0.0076 )
== Crystal Dipole ==
mu = ( 0.9298, -2.2100, -2.7027 ) au
|mu| = 3.6129 au, 9.1826 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7090, -0.0470, -0.0143 ) au
|mu| = 0.7107 au, 1.8063 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.464964E+01
main loop : 0.291868E+02
epilogue : 0.389884E+01
total : 0.377353E+02
cputime/step: 0.343374E+00 ( 85 evalulations, 38 linesearches)
Time spent doing total step percent
total time : 0.377361E+02 0.443954E+00 100.0 %
i/o time : 0.725425E+01 0.853441E-01 19.2 %
FFTs : 0.156037E+01 0.183573E-01 4.1 %
dot products : 0.387750E+01 0.456177E-01 10.3 %
geodesic : 0.328449E+01 0.386411E-01 8.7 %
ffm_dgemm : 0.506847E+00 0.596291E-02 1.3 %
fmf_dgemm : 0.281528E+01 0.331209E-01 7.5 %
m_diagonalize : 0.132699E-01 0.156116E-03 0.0 %
exchange correlation : 0.182713E+01 0.214957E-01 4.8 %
local pseudopotentials : 0.183105E-02 0.215418E-04 0.0 %
non-local pseudopotentials : 0.650667E+01 0.765491E-01 17.2 %
hartree potentials : 0.204964E-01 0.241134E-03 0.1 %
ion-ion interaction : 0.563288E-02 0.662691E-04 0.0 %
structure factors : 0.227123E+00 0.267204E-02 0.6 %
phase factors : 0.123023E-03 0.144733E-05 0.0 %
masking and packing : 0.248874E+01 0.292793E-01 6.6 %
queue fft : 0.134374E+02 0.158087E+00 35.6 %
queue fft (serial) : 0.451570E+01 0.531259E-01 12.0 %
queue fft (message passing): 0.845930E+01 0.995212E-01 22.4 %
>>> JOB COMPLETED AT Sat Nov 14 00:36:47 2015 <<<
Line search:
step= 1.00 grad=-1.1D-04 hess= 6.5D-05 energy= -168.275387 mode=downhill
new step= 0.85 predicted energy= -168.275389
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75316766 -0.08991915 -0.00225909
2 C 6.0000 -1.26431672 -0.03404768 0.03150432
3 C 6.0000 -0.54025239 1.15741309 -0.02995142
4 C 6.0000 0.83629928 1.22601881 -0.04088814
5 C 6.0000 1.54219531 0.04608262 0.01847112
6 C 6.0000 0.90480329 -1.17435245 0.05541090
7 C 6.0000 -0.47183513 -1.18277161 0.06371389
8 N 7.0000 -1.10746668 -2.52065840 0.11018961
9 O 8.0000 -0.83757275 -3.28550931 -0.80525276
10 O 8.0000 -1.83062993 -2.76300843 1.06804760
11 N 7.0000 3.02022118 0.08823546 0.02398583
12 O 8.0000 3.60798371 -0.98558115 0.08210172
13 O 8.0000 3.54753328 1.19294251 -0.03059093
14 N 7.0000 -1.24348855 2.46015490 -0.09123862
15 O 8.0000 -0.97849262 3.17474499 -1.04815452
16 O 8.0000 -2.00939169 2.73128668 0.82527067
17 H 1.0000 -3.19029868 0.82674328 0.35323067
18 H 1.0000 -3.12139891 -0.90380500 0.60080408
19 H 1.0000 -3.09201375 -0.25423164 -1.01992988
20 H 1.0000 1.35129804 2.16467077 -0.09200960
21 H 1.0000 1.47290085 -2.08304709 0.07764714
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1100.6827833560
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.7121524551 0.2910145391 2.8869039015
****************************************************
* *
* 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 Sat Nov 14 00:36:47 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:36:52 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682753808E+03 -0.31953E-05 0.22493E-03
20 -0.1682753885E+03 -0.12334E-06 0.37211E-06
30 -0.1682753885E+03 -0.93323E-07 0.39374E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:37:08 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682753885E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498582051E+02 ( -0.10711E+01/electron)
hartree energy : 0.3120901662E+03 ( 0.74307E+01/electron)
exc-corr energy : -0.4241636422E+02 ( -0.10099E+01/electron)
ion-ion energy : 0.1761194400E+03 ( 0.83866E+01/ion)
kinetic (planewave) : 0.1178614423E+03 ( 0.28062E+01/electron)
V_local (planewave) : -0.7262714213E+03 ( -0.17292E+02/electron)
V_nl (planewave) : -0.5658651505E+01 ( -0.13473E+00/electron)
V_Coul (planewave) : 0.6241803325E+03 ( 0.14861E+02/electron)
V_xc. (planewave) : -0.5509752244E+02 ( -0.13118E+01/electron)
Virial Coefficient : -0.1381683947E+01
orbital energies:
-0.2394208E+00 ( -6.515eV)
-0.2456787E+00 ( -6.685eV)
-0.2470279E+00 ( -6.722eV)
-0.2612590E+00 ( -7.109eV)
-0.2619452E+00 ( -7.128eV)
-0.2729744E+00 ( -7.428eV)
-0.2755060E+00 ( -7.497eV)
-0.2792384E+00 ( -7.599eV)
-0.2848153E+00 ( -7.750eV)
-0.2882283E+00 ( -7.843eV)
-0.2957050E+00 ( -8.047eV)
-0.3555798E+00 ( -9.676eV)
-0.3586276E+00 ( -9.759eV)
-0.3682141E+00 ( -10.020eV)
-0.3860288E+00 ( -10.504eV)
-0.4052877E+00 ( -11.029eV)
-0.4346188E+00 ( -11.827eV)
-0.4478732E+00 ( -12.187eV)
-0.4557343E+00 ( -12.401eV)
-0.4628969E+00 ( -12.596eV)
-0.4679058E+00 ( -12.732eV)
-0.4723220E+00 ( -12.853eV)
-0.4806159E+00 ( -13.078eV)
-0.4870108E+00 ( -13.252eV)
-0.4939293E+00 ( -13.441eV)
-0.5101410E+00 ( -13.882eV)
-0.5133440E+00 ( -13.969eV)
-0.5356029E+00 ( -14.575eV)
-0.5415042E+00 ( -14.735eV)
-0.6126192E+00 ( -16.670eV)
-0.6512348E+00 ( -17.721eV)
-0.6633611E+00 ( -18.051eV)
-0.6948223E+00 ( -18.907eV)
-0.7665423E+00 ( -20.859eV)
-0.7704447E+00 ( -20.965eV)
-0.8475879E+00 ( -23.064eV)
-0.9727684E+00 ( -26.471eV)
-0.9808051E+00 ( -26.689eV)
-0.9815167E+00 ( -26.709eV)
-0.1135184E+01 ( -30.890eV)
-0.1143142E+01 ( -31.107eV)
-0.1143845E+01 ( -31.126eV)
Total PSPW energy : -0.1682753885E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0190, 0.0022, 0.0242 )
spin down ( -0.0190, 0.0022, 0.0242 )
total ( -0.0190, 0.0022, 0.0242 )
ionic ( -0.0275, 0.0016, 0.0240 )
crystal ( -0.0096, -0.0228, -0.0057 )
== Crystal Dipole ==
mu = ( 0.7897, -2.0933, -2.5067 ) au
|mu| = 3.3599 au, 8.5396 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7097, -0.0450, -0.0136 ) au
|mu| = 0.7112 au, 1.8077 Debye
Translation force removed: ( -0.00001 0.00002 0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000008 0.000097 -0.000527 )
2 C ( 0.000943 0.000211 0.001828 )
3 C ( -0.000396 0.000436 0.000227 )
4 C ( -0.000007 -0.000594 -0.000451 )
5 C ( -0.000115 -0.000087 0.000197 )
6 C ( 0.000144 0.000598 -0.000452 )
7 C ( -0.000358 -0.000475 -0.000053 )
8 N ( 0.000318 0.000894 -0.000201 )
9 O ( 0.000433 -0.000287 -0.000259 )
10 O ( -0.000314 -0.000069 0.000077 )
11 N ( -0.000711 -0.000131 0.000123 )
12 O ( -0.000183 -0.000066 0.000035 )
13 O ( 0.000158 0.000222 -0.000023 )
14 N ( 0.000151 -0.000814 0.000047 )
15 O ( 0.000342 0.000286 -0.000211 )
16 O ( -0.000340 -0.000185 -0.000093 )
17 H ( -0.000099 -0.000007 -0.000148 )
18 H ( -0.000040 0.000284 -0.000025 )
19 H ( 0.000084 -0.000103 -0.000077 )
20 H ( -0.000319 -0.000237 -0.000526 )
21 H ( -0.000239 0.000132 -0.000424 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.323602E-02
|F|/nion = 0.154096E-03
max|Fatom|= 0.206754E-02 ( 0.106eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.454836E+01
main loop : 0.168427E+02
epilogue : 0.384741E+01
total : 0.252384E+02
cputime/step: 0.343728E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.252392E+02 0.515086E+00 100.0 %
i/o time : 0.710395E+01 0.144978E+00 28.1 %
FFTs : 0.903071E+00 0.184300E-01 3.6 %
dot products : 0.231632E+01 0.472719E-01 9.2 %
geodesic : 0.181850E+01 0.371122E-01 7.2 %
ffm_dgemm : 0.294410E+00 0.600836E-02 1.2 %
fmf_dgemm : 0.155274E+01 0.316887E-01 6.2 %
m_diagonalize : 0.752495E-02 0.153570E-03 0.0 %
exchange correlation : 0.105446E+01 0.215196E-01 4.2 %
local pseudopotentials : 0.402308E-02 0.821036E-04 0.0 %
non-local pseudopotentials : 0.384363E+01 0.784415E-01 15.2 %
hartree potentials : 0.116529E-01 0.237815E-03 0.0 %
ion-ion interaction : 0.746894E-02 0.152427E-03 0.0 %
structure factors : 0.137978E+00 0.281587E-02 0.5 %
phase factors : 0.129222E-03 0.263718E-05 0.0 %
masking and packing : 0.145180E+01 0.296286E-01 5.8 %
queue fft : 0.770002E+01 0.157143E+00 30.5 %
queue fft (serial) : 0.259679E+01 0.529958E-01 10.3 %
queue fft (message passing): 0.483662E+01 0.987066E-01 19.2 %
>>> JOB COMPLETED AT Sat Nov 14 00:37:12 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -168.27538855 -4.7D-05 0.00082 0.00024 0.00746 0.01908 328.1
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 1.49028 0.00004
2 Stretch 1 17 1.07598 0.00001
3 Stretch 1 18 1.07782 0.00020
4 Stretch 1 19 1.08511 -0.00001
5 Stretch 2 3 1.39557 0.00081
6 Stretch 2 7 1.39593 0.00034
7 Stretch 3 4 1.37830 0.00051
8 Stretch 3 14 1.48170 0.00075
9 Stretch 4 5 1.37625 0.00057
10 Stretch 4 20 1.07187 0.00033
11 Stretch 5 6 1.37735 0.00082
12 Stretch 5 11 1.47864 0.00065
13 Stretch 6 7 1.37669 0.00056
14 Stretch 6 21 1.07189 0.00023
15 Stretch 7 8 1.48193 0.00070
16 Stretch 8 9 1.22306 -0.00044
17 Stretch 8 10 1.22441 -0.00029
18 Stretch 11 12 1.22553 0.00000
19 Stretch 11 13 1.22532 -0.00027
20 Stretch 14 15 1.22334 -0.00038
21 Stretch 14 16 1.22479 -0.00012
22 Bend 1 2 3 123.32181 0.00025
23 Bend 1 2 7 122.46836 -0.00019
24 Bend 2 1 17 111.49682 -0.00006
25 Bend 2 1 18 110.91307 -0.00006
26 Bend 2 1 19 109.80945 0.00010
27 Bend 2 3 4 124.12600 0.00007
28 Bend 2 3 14 120.41147 0.00005
29 Bend 2 7 6 124.22987 0.00015
30 Bend 2 7 8 120.00935 -0.00035
31 Bend 3 2 7 114.14355 -0.00005
32 Bend 3 4 5 117.98519 -0.00006
33 Bend 3 4 20 121.58915 0.00011
34 Bend 3 14 15 116.30355 0.00005
35 Bend 3 14 16 117.41773 0.00002
36 Bend 4 3 14 115.46245 -0.00012
37 Bend 4 5 6 121.56592 -0.00004
38 Bend 4 5 11 119.23681 -0.00014
39 Bend 5 4 20 120.42556 -0.00005
40 Bend 5 6 7 117.92596 -0.00007
41 Bend 5 6 21 120.42830 -0.00003
42 Bend 5 11 12 117.03910 0.00018
43 Bend 5 11 13 117.11020 -0.00014
44 Bend 6 5 11 119.19185 0.00019
45 Bend 6 7 8 115.76078 0.00020
46 Bend 7 6 21 121.64572 0.00009
47 Bend 7 8 9 116.51605 0.00015
48 Bend 7 8 10 117.16502 -0.00012
49 Bend 9 8 10 126.30575 -0.00003
50 Bend 12 11 13 125.85069 -0.00004
51 Bend 15 14 16 126.26230 -0.00007
52 Bend 17 1 18 108.64230 0.00006
53 Bend 17 1 19 108.17944 -0.00001
54 Bend 18 1 19 107.68106 -0.00003
55 Torsion 1 2 3 4 -177.94491 -0.00017
56 Torsion 1 2 3 14 1.94864 -0.00006
57 Torsion 1 2 7 6 177.98454 0.00016
58 Torsion 1 2 7 8 -2.00953 0.00003
59 Torsion 2 3 4 5 -0.30063 0.00005
60 Torsion 2 3 4 20 179.81116 0.00011
61 Torsion 2 3 14 15 -123.01317 0.00012
62 Torsion 2 3 14 16 58.36802 0.00013
63 Torsion 2 7 6 5 0.27824 0.00000
64 Torsion 2 7 6 21 -179.77495 -0.00008
65 Torsion 2 7 8 9 121.02169 -0.00013
66 Torsion 2 7 8 10 -60.21462 -0.00002
67 Torsion 3 2 1 17 -25.22934 0.00006
68 Torsion 3 2 1 18 -146.44659 0.00006
69 Torsion 3 2 1 19 94.65672 0.00007
70 Torsion 3 2 7 6 0.85559 -0.00008
71 Torsion 3 2 7 8 -179.13848 -0.00021
72 Torsion 3 4 5 6 1.54454 -0.00013
73 Torsion 3 4 5 11 -179.30945 -0.00008
74 Torsion 4 3 2 7 -0.84379 0.00006
75 Torsion 4 3 14 15 56.88924 0.00022
76 Torsion 4 3 14 16 -121.72958 0.00023
77 Torsion 4 5 6 7 -1.53382 0.00011
78 Torsion 4 5 6 21 178.51869 0.00019
79 Torsion 4 5 11 12 179.77074 0.00001
80 Torsion 4 5 11 13 -0.26431 -0.00004
81 Torsion 5 4 3 14 179.80104 -0.00006
82 Torsion 5 6 7 8 -179.72746 0.00012
83 Torsion 6 5 4 20 -178.56589 -0.00020
84 Torsion 6 5 11 12 -1.06276 0.00006
85 Torsion 6 5 11 13 178.90219 0.00001
86 Torsion 6 7 8 9 -58.97287 -0.00025
87 Torsion 6 7 8 10 119.79082 -0.00013
88 Torsion 7 2 1 17 157.90627 -0.00020
89 Torsion 7 2 1 18 36.68903 -0.00019
90 Torsion 7 2 1 19 -82.20766 -0.00018
91 Torsion 7 2 3 14 179.04977 0.00017
92 Torsion 7 6 5 11 179.31980 0.00006
93 Torsion 8 7 6 21 0.21935 0.00005
94 Torsion 11 5 4 20 0.58012 -0.00014
95 Torsion 11 5 6 21 -0.62769 0.00013
96 Torsion 14 3 4 20 -0.08717 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 Sat Nov 14 00:37:12 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:37:17 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682753713E+03 -0.18137E-04 0.93392E-03
20 -0.1682754183E+03 -0.95187E-06 0.17797E-05
30 -0.1682754213E+03 -0.75339E-07 0.12911E-06
40 -0.1682754213E+03 -0.59816E-07 0.23252E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:37:41 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682754213E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498944810E+02 ( -0.10712E+01/electron)
hartree energy : 0.3122377849E+03 ( 0.74342E+01/electron)
exc-corr energy : -0.4241935967E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1762696729E+03 ( 0.83938E+01/ion)
kinetic (planewave) : 0.1178737683E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7265766575E+03 ( -0.17299E+02/electron)
V_nl (planewave) : -0.5660630323E+01 ( -0.13478E+00/electron)
V_Coul (planewave) : 0.6244755698E+03 ( 0.14868E+02/electron)
V_xc. (planewave) : -0.5510149849E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381674810E+01
orbital energies:
-0.2394503E+00 ( -6.516eV)
-0.2456948E+00 ( -6.686eV)
-0.2471265E+00 ( -6.725eV)
-0.2612070E+00 ( -7.108eV)
-0.2618891E+00 ( -7.126eV)
-0.2729548E+00 ( -7.428eV)
-0.2754323E+00 ( -7.495eV)
-0.2792792E+00 ( -7.600eV)
-0.2848904E+00 ( -7.752eV)
-0.2882752E+00 ( -7.844eV)
-0.2957117E+00 ( -8.047eV)
-0.3556130E+00 ( -9.677eV)
-0.3585811E+00 ( -9.758eV)
-0.3681755E+00 ( -10.019eV)
-0.3860080E+00 ( -10.504eV)
-0.4052567E+00 ( -11.028eV)
-0.4346828E+00 ( -11.828eV)
-0.4478527E+00 ( -12.187eV)
-0.4557675E+00 ( -12.402eV)
-0.4628727E+00 ( -12.596eV)
-0.4679875E+00 ( -12.735eV)
-0.4723640E+00 ( -12.854eV)
-0.4806430E+00 ( -13.079eV)
-0.4872193E+00 ( -13.258eV)
-0.4939745E+00 ( -13.442eV)
-0.5101912E+00 ( -13.883eV)
-0.5133660E+00 ( -13.970eV)
-0.5355851E+00 ( -14.574eV)
-0.5415375E+00 ( -14.736eV)
-0.6126084E+00 ( -16.670eV)
-0.6512367E+00 ( -17.721eV)
-0.6634129E+00 ( -18.053eV)
-0.6948123E+00 ( -18.907eV)
-0.7665756E+00 ( -20.860eV)
-0.7705399E+00 ( -20.968eV)
-0.8477564E+00 ( -23.069eV)
-0.9730482E+00 ( -26.478eV)
-0.9810646E+00 ( -26.696eV)
-0.9815609E+00 ( -26.710eV)
-0.1135512E+01 ( -30.899eV)
-0.1143215E+01 ( -31.109eV)
-0.1143792E+01 ( -31.124eV)
Total PSPW energy : -0.1682754213E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0190, 0.0018, 0.0253 )
spin down ( -0.0190, 0.0018, 0.0253 )
total ( -0.0190, 0.0018, 0.0253 )
ionic ( -0.0274, 0.0012, 0.0251 )
crystal ( -0.0078, -0.0241, -0.0055 )
== Crystal Dipole ==
mu = ( 0.9394, -2.1731, -2.5867 ) au
|mu| = 3.5066 au, 8.9123 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7102, -0.0435, -0.0144 ) au
|mu| = 0.7117 au, 1.8089 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.455927E+01
main loop : 0.242936E+02
epilogue : 0.384685E+01
total : 0.326997E+02
cputime/step: 0.342163E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.327005E+02 0.460570E+00 100.0 %
i/o time : 0.711581E+01 0.100223E+00 21.8 %
FFTs : 0.131191E+01 0.184777E-01 4.0 %
dot products : 0.322129E+01 0.453703E-01 9.9 %
geodesic : 0.267406E+01 0.376628E-01 8.2 %
ffm_dgemm : 0.407343E+00 0.573723E-02 1.2 %
fmf_dgemm : 0.230997E+01 0.325348E-01 7.1 %
m_diagonalize : 0.107970E-01 0.152070E-03 0.0 %
exchange correlation : 0.152390E+01 0.214634E-01 4.7 %
local pseudopotentials : 0.186086E-02 0.262093E-04 0.0 %
non-local pseudopotentials : 0.543845E+01 0.765979E-01 16.6 %
hartree potentials : 0.183713E-01 0.258751E-03 0.1 %
ion-ion interaction : 0.561810E-02 0.791281E-04 0.0 %
structure factors : 0.190826E+00 0.268768E-02 0.6 %
phase factors : 0.127791E-03 0.179988E-05 0.0 %
masking and packing : 0.210983E+01 0.297159E-01 6.5 %
queue fft : 0.111921E+02 0.157635E+00 34.2 %
queue fft (serial) : 0.377966E+01 0.532347E-01 11.6 %
queue fft (message passing): 0.702654E+01 0.989653E-01 21.5 %
>>> JOB COMPLETED AT Sat Nov 14 00:37:45 2015 <<<
Line search:
step= 1.00 grad=-4.5D-05 hess= 1.2D-05 energy= -168.275421 mode=downhill
new step= 1.87 predicted energy= -168.275430
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75199573 -0.08740487 -0.00015285
2 C 6.0000 -1.26338377 -0.03337866 0.04164007
3 C 6.0000 -0.54022983 1.15671469 -0.02421961
4 C 6.0000 0.83538821 1.22521204 -0.04311831
5 C 6.0000 1.54063094 0.04599817 0.01842491
6 C 6.0000 0.90400310 -1.17390998 0.05494298
7 C 6.0000 -0.47204289 -1.18191779 0.06932292
8 N 7.0000 -1.10582440 -2.52027714 0.11176140
9 O 8.0000 -0.82937121 -3.28220583 -0.80496577
10 O 8.0000 -1.83191477 -2.76532374 1.06603199
11 N 7.0000 3.01765027 0.08795749 0.02362911
12 O 8.0000 3.60414043 -0.98534322 0.08409663
13 O 8.0000 3.54436911 1.19216773 -0.03218035
14 N 7.0000 -1.24351366 2.45838599 -0.08725476
15 O 8.0000 -0.97196918 3.17037246 -1.04465935
16 O 8.0000 -2.01344845 2.72854970 0.82530107
17 H 1.0000 -3.19335771 0.83097927 0.34688956
18 H 1.0000 -3.12708063 -0.90067000 0.59997419
19 H 1.0000 -3.08101970 -0.25513852 -1.02120324
20 H 1.0000 1.34986246 2.16332910 -0.10379582
21 H 1.0000 1.47201689 -2.08273569 0.06963781
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.3251596930
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.7043492963 0.2113602191 3.1718809374
****************************************************
* *
* 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 Sat Nov 14 00:37:45 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:37:50 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682753935E+03 -0.13885E-04 0.71257E-03
20 -0.1682754298E+03 -0.78102E-06 0.13909E-05
30 -0.1682754324E+03 -0.69439E-07 0.11651E-06
40 -0.1682754324E+03 -0.55859E-07 0.22051E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:38:15 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682754324E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4499247656E+02 ( -0.10712E+01/electron)
hartree energy : 0.3123675654E+03 ( 0.74373E+01/electron)
exc-corr energy : -0.4242198980E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764016087E+03 ( 0.84001E+01/ion)
kinetic (planewave) : 0.1178846017E+03 ( 0.28068E+01/electron)
V_local (planewave) : -0.7268448440E+03 ( -0.17306E+02/electron)
V_nl (planewave) : -0.5662374422E+01 ( -0.13482E+00/electron)
V_Coul (planewave) : 0.6247351307E+03 ( 0.14875E+02/electron)
V_xc. (planewave) : -0.5510499059E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381665425E+01
orbital energies:
-0.2394681E+00 ( -6.516eV)
-0.2457115E+00 ( -6.686eV)
-0.2472081E+00 ( -6.727eV)
-0.2611610E+00 ( -7.107eV)
-0.2618338E+00 ( -7.125eV)
-0.2729330E+00 ( -7.427eV)
-0.2753659E+00 ( -7.493eV)
-0.2793170E+00 ( -7.601eV)
-0.2849468E+00 ( -7.754eV)
-0.2883065E+00 ( -7.845eV)
-0.2957138E+00 ( -8.047eV)
-0.3556441E+00 ( -9.678eV)
-0.3585442E+00 ( -9.757eV)
-0.3681482E+00 ( -10.018eV)
-0.3859959E+00 ( -10.504eV)
-0.4052350E+00 ( -11.027eV)
-0.4347377E+00 ( -11.830eV)
-0.4478386E+00 ( -12.186eV)
-0.4557970E+00 ( -12.403eV)
-0.4628479E+00 ( -12.595eV)
-0.4680506E+00 ( -12.736eV)
-0.4723954E+00 ( -12.855eV)
-0.4806640E+00 ( -13.080eV)
-0.4874032E+00 ( -13.263eV)
-0.4940103E+00 ( -13.443eV)
-0.5102332E+00 ( -13.884eV)
-0.5133827E+00 ( -13.970eV)
-0.5355694E+00 ( -14.574eV)
-0.5415616E+00 ( -14.737eV)
-0.6126031E+00 ( -16.670eV)
-0.6512413E+00 ( -17.721eV)
-0.6634561E+00 ( -18.054eV)
-0.6948055E+00 ( -18.907eV)
-0.7666020E+00 ( -20.860eV)
-0.7706278E+00 ( -20.970eV)
-0.8479080E+00 ( -23.073eV)
-0.9732947E+00 ( -26.485eV)
-0.9812807E+00 ( -26.702eV)
-0.9815892E+00 ( -26.711eV)
-0.1135800E+01 ( -30.907eV)
-0.1143269E+01 ( -31.110eV)
-0.1143737E+01 ( -31.123eV)
Total PSPW energy : -0.1682754324E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0189, 0.0014, 0.0263 )
spin down ( -0.0189, 0.0014, 0.0263 )
total ( -0.0189, 0.0014, 0.0263 )
ionic ( -0.0274, 0.0009, 0.0261 )
crystal ( -0.0102, -0.0248, -0.0054 )
== Crystal Dipole ==
mu = ( 0.7336, -2.2005, -2.6594 ) au
|mu| = 3.5288 au, 8.9689 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7108, -0.0418, -0.0146 ) au
|mu| = 0.7122 au, 1.8101 Debye
Translation force removed: ( -0.00004 0.00003 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000510 -0.000263 -0.000850 )
2 C ( -0.000048 -0.000002 0.001383 )
3 C ( -0.000435 0.000921 0.000295 )
4 C ( 0.000271 -0.000174 -0.000149 )
5 C ( 0.000284 -0.000123 -0.000055 )
6 C ( 0.000233 0.000218 -0.000212 )
7 C ( -0.000236 -0.001056 -0.000111 )
8 N ( 0.000773 0.001058 -0.000933 )
9 O ( -0.000157 -0.000582 0.000483 )
10 O ( -0.000561 -0.000295 0.000371 )
11 N ( -0.001340 0.000079 0.000031 )
12 O ( 0.000712 -0.001004 0.000046 )
13 O ( 0.000847 0.000944 -0.000057 )
14 N ( 0.001075 -0.001515 -0.000718 )
15 O ( -0.000412 0.001123 0.000323 )
16 O ( -0.000545 0.000503 0.000031 )
17 H ( 0.000228 -0.000385 -0.000053 )
18 H ( 0.000128 0.000464 0.000109 )
19 H ( 0.000096 -0.000053 0.000248 )
20 H ( -0.000208 -0.000126 -0.000213 )
21 H ( -0.000230 0.000132 -0.000152 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.459003E-02
|F|/nion = 0.218573E-03
max|Fatom|= 0.199147E-02 ( 0.102eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.458323E+01
main loop : 0.249947E+02
epilogue : 0.384582E+01
total : 0.334238E+02
cputime/step: 0.342393E+00 ( 73 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.334245E+02 0.457870E+00 100.0 %
i/o time : 0.713904E+01 0.977950E-01 21.4 %
FFTs : 0.135799E+01 0.186026E-01 4.1 %
dot products : 0.335147E+01 0.459105E-01 10.0 %
geodesic : 0.269546E+01 0.369240E-01 8.1 %
ffm_dgemm : 0.411357E+00 0.563503E-02 1.2 %
fmf_dgemm : 0.232400E+01 0.318356E-01 7.0 %
m_diagonalize : 0.108015E-01 0.147966E-03 0.0 %
exchange correlation : 0.156858E+01 0.214874E-01 4.7 %
local pseudopotentials : 0.397801E-02 0.544933E-04 0.0 %
non-local pseudopotentials : 0.567184E+01 0.776965E-01 17.0 %
hartree potentials : 0.173838E-01 0.238134E-03 0.1 %
ion-ion interaction : 0.870085E-02 0.119190E-03 0.0 %
structure factors : 0.201769E+00 0.276396E-02 0.6 %
phase factors : 0.132083E-03 0.180935E-05 0.0 %
masking and packing : 0.215858E+01 0.295696E-01 6.5 %
queue fft : 0.115236E+02 0.157858E+00 34.5 %
queue fft (serial) : 0.387360E+01 0.530630E-01 11.6 %
queue fft (message passing): 0.725141E+01 0.993344E-01 21.7 %
>>> JOB COMPLETED AT Sat Nov 14 00:38:19 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -168.27543242 -4.4D-05 0.00122 0.00027 0.00708 0.02227 394.3
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49018 -0.00007
2 Stretch 1 17 1.07641 0.00044
3 Stretch 1 18 1.07807 0.00034
4 Stretch 1 19 1.08579 0.00025
5 Stretch 2 3 1.39413 -0.00055
6 Stretch 2 7 1.39504 -0.00032
7 Stretch 3 4 1.37745 -0.00035
8 Stretch 3 14 1.48085 -0.00007
9 Stretch 4 5 1.37539 -0.00032
10 Stretch 4 20 1.07165 0.00019
11 Stretch 5 6 1.37652 -0.00019
12 Stretch 5 11 1.47762 -0.00023
13 Stretch 6 7 1.37614 -0.00022
14 Stretch 6 21 1.07183 0.00024
15 Stretch 7 8 1.48145 0.00021
16 Stretch 8 9 1.22366 0.00003
17 Stretch 8 10 1.22388 -0.00067
18 Stretch 11 12 1.22458 -0.00122
19 Stretch 11 13 1.22467 -0.00122
20 Stretch 14 15 1.22364 -0.00030
21 Stretch 14 16 1.22415 -0.00049
22 Bend 1 2 3 123.21555 -0.00006
23 Bend 1 2 7 122.50450 0.00015
24 Bend 2 1 17 111.69246 0.00006
25 Bend 2 1 18 111.05681 0.00003
26 Bend 2 1 19 109.55329 -0.00003
27 Bend 2 3 4 124.13321 0.00026
28 Bend 2 3 14 120.39895 -0.00009
29 Bend 2 7 6 124.20916 0.00010
30 Bend 2 7 8 120.11078 0.00008
31 Bend 3 2 7 114.17364 -0.00008
32 Bend 3 4 5 117.95816 -0.00010
33 Bend 3 4 20 121.58391 0.00012
34 Bend 3 14 15 116.06368 -0.00073
35 Bend 3 14 16 117.44909 0.00004
36 Bend 4 3 14 115.46697 -0.00017
37 Bend 4 5 6 121.59168 0.00003
38 Bend 4 5 11 119.23281 -0.00012
39 Bend 5 4 20 120.45793 -0.00002
40 Bend 5 6 7 117.89756 -0.00021
41 Bend 5 6 21 120.44538 0.00004
42 Bend 5 11 12 117.00191 0.00003
43 Bend 5 11 13 117.08781 -0.00023
44 Bend 6 5 11 119.16813 0.00009
45 Bend 6 7 8 115.67959 -0.00018
46 Bend 7 6 21 121.65696 0.00017
47 Bend 7 8 9 116.38546 -0.00045
48 Bend 7 8 10 117.19534 0.00008
49 Bend 9 8 10 126.40534 0.00037
50 Bend 12 11 13 125.91027 0.00021
51 Bend 15 14 16 126.47191 0.00069
52 Bend 17 1 18 108.75295 0.00005
53 Bend 17 1 19 108.10348 -0.00005
54 Bend 18 1 19 107.54837 -0.00006
55 Torsion 1 2 3 4 -177.18652 -0.00010
56 Torsion 1 2 3 14 2.45848 -0.00011
57 Torsion 1 2 7 6 177.32139 0.00009
58 Torsion 1 2 7 8 -2.41958 0.00012
59 Torsion 2 3 4 5 -0.58353 0.00000
60 Torsion 2 3 4 20 179.41129 0.00004
61 Torsion 2 3 14 15 -123.39361 0.00020
62 Torsion 2 3 14 16 57.93729 0.00010
63 Torsion 2 7 6 5 0.37909 -0.00002
64 Torsion 2 7 6 21 -179.50994 -0.00003
65 Torsion 2 7 8 9 121.33340 -0.00019
66 Torsion 2 7 8 10 -59.93267 -0.00010
67 Torsion 3 2 1 17 -25.28747 0.00005
68 Torsion 3 2 1 18 -146.88169 -0.00008
69 Torsion 3 2 1 19 94.45923 0.00000
70 Torsion 3 2 7 6 0.96037 0.00001
71 Torsion 3 2 7 8 -178.78060 0.00003
72 Torsion 3 4 5 6 2.04562 -0.00001
73 Torsion 3 4 5 11 -178.95123 -0.00002
74 Torsion 4 3 2 7 -0.85482 -0.00000
75 Torsion 4 3 14 15 56.28092 0.00019
76 Torsion 4 3 14 16 -122.38818 0.00009
77 Torsion 4 5 6 7 -1.94884 0.00001
78 Torsion 4 5 6 21 177.94160 0.00002
79 Torsion 4 5 11 12 179.75220 0.00001
80 Torsion 4 5 11 13 -0.21120 -0.00001
81 Torsion 5 4 3 14 179.75562 0.00002
82 Torsion 5 6 7 8 -179.86954 -0.00004
83 Torsion 6 5 4 20 -177.94926 -0.00004
84 Torsion 6 5 11 12 -1.22023 -0.00000
85 Torsion 6 5 11 13 178.81637 -0.00002
86 Torsion 6 7 8 9 -58.42891 -0.00016
87 Torsion 6 7 8 10 120.30502 -0.00008
88 Torsion 7 2 1 17 158.68125 -0.00005
89 Torsion 7 2 1 18 37.08703 -0.00018
90 Torsion 7 2 1 19 -81.57205 -0.00009
91 Torsion 7 2 3 14 178.79018 -0.00002
92 Torsion 7 6 5 11 179.04739 0.00003
93 Torsion 8 7 6 21 0.24143 -0.00005
94 Torsion 11 5 4 20 1.05389 -0.00005
95 Torsion 11 5 6 21 -1.06218 0.00004
96 Torsion 14 3 4 20 -0.24956 0.00005
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 14 00:38:19 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:38:23 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682753257E+03 -0.48938E-04 0.27801E-02
20 -0.1682754567E+03 -0.27376E-05 0.55445E-05
30 -0.1682754654E+03 -0.22920E-06 0.56064E-06
40 -0.1682754660E+03 -0.98239E-07 0.10525E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:38:50 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682754660E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4499361725E+02 ( -0.10713E+01/electron)
hartree energy : 0.3123725833E+03 ( 0.74374E+01/electron)
exc-corr energy : -0.4242217031E+02 ( -0.10101E+01/electron)
ion-ion energy : 0.1764076907E+03 ( 0.84004E+01/ion)
kinetic (planewave) : 0.1178839783E+03 ( 0.28068E+01/electron)
V_local (planewave) : -0.7268556122E+03 ( -0.17306E+02/electron)
V_nl (planewave) : -0.5661935743E+01 ( -0.13481E+00/electron)
V_Coul (planewave) : 0.6247451667E+03 ( 0.14875E+02/electron)
V_xc. (planewave) : -0.5510521426E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381677119E+01
orbital energies:
-0.2394840E+00 ( -6.517eV)
-0.2456436E+00 ( -6.684eV)
-0.2471022E+00 ( -6.724eV)
-0.2613263E+00 ( -7.111eV)
-0.2620953E+00 ( -7.132eV)
-0.2729291E+00 ( -7.427eV)
-0.2754548E+00 ( -7.496eV)
-0.2792293E+00 ( -7.598eV)
-0.2847382E+00 ( -7.748eV)
-0.2881296E+00 ( -7.840eV)
-0.2955884E+00 ( -8.043eV)
-0.3557193E+00 ( -9.680eV)
-0.3586106E+00 ( -9.758eV)
-0.3681069E+00 ( -10.017eV)
-0.3861373E+00 ( -10.507eV)
-0.4053266E+00 ( -11.030eV)
-0.4348079E+00 ( -11.832eV)
-0.4478861E+00 ( -12.188eV)
-0.4557617E+00 ( -12.402eV)
-0.4627880E+00 ( -12.593eV)
-0.4681022E+00 ( -12.738eV)
-0.4725986E+00 ( -12.860eV)
-0.4808248E+00 ( -13.084eV)
-0.4872132E+00 ( -13.258eV)
-0.4939404E+00 ( -13.441eV)
-0.5101971E+00 ( -13.883eV)
-0.5133870E+00 ( -13.970eV)
-0.5356752E+00 ( -14.577eV)
-0.5416349E+00 ( -14.739eV)
-0.6127062E+00 ( -16.673eV)
-0.6515671E+00 ( -17.730eV)
-0.6638695E+00 ( -18.065eV)
-0.6949960E+00 ( -18.912eV)
-0.7670060E+00 ( -20.871eV)
-0.7709448E+00 ( -20.979eV)
-0.8482495E+00 ( -23.082eV)
-0.9728305E+00 ( -26.472eV)
-0.9807679E+00 ( -26.688eV)
-0.9812766E+00 ( -26.702eV)
-0.1135330E+01 ( -30.894eV)
-0.1143161E+01 ( -31.107eV)
-0.1143664E+01 ( -31.121eV)
Total PSPW energy : -0.1682754660E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0194, 0.0019, 0.0289 )
spin down ( -0.0194, 0.0019, 0.0289 )
total ( -0.0194, 0.0019, 0.0289 )
ionic ( -0.0278, 0.0014, 0.0286 )
crystal ( -0.0089, -0.0241, -0.0055 )
== Crystal Dipole ==
mu = ( 0.8772, -2.1815, -2.8899 ) au
|mu| = 3.7256 au, 9.4690 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7080, -0.0445, -0.0209 ) au
|mu| = 0.7097 au, 1.8039 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.458902E+01
main loop : 0.263892E+02
epilogue : 0.384898E+01
total : 0.348272E+02
cputime/step: 0.342717E+00 ( 77 evalulations, 34 linesearches)
Time spent doing total step percent
total time : 0.348279E+02 0.452311E+00 100.0 %
i/o time : 0.714571E+01 0.928014E-01 20.5 %
FFTs : 0.141999E+01 0.184415E-01 4.1 %
dot products : 0.348714E+01 0.452875E-01 10.0 %
geodesic : 0.294803E+01 0.382861E-01 8.5 %
ffm_dgemm : 0.445634E+00 0.578745E-02 1.3 %
fmf_dgemm : 0.254042E+01 0.329925E-01 7.3 %
m_diagonalize : 0.119154E-01 0.154746E-03 0.0 %
exchange correlation : 0.165382E+01 0.214781E-01 4.7 %
local pseudopotentials : 0.184417E-02 0.239502E-04 0.0 %
non-local pseudopotentials : 0.588309E+01 0.764038E-01 16.9 %
hartree potentials : 0.185657E-01 0.241112E-03 0.1 %
ion-ion interaction : 0.563025E-02 0.731202E-04 0.0 %
structure factors : 0.206197E+00 0.267788E-02 0.6 %
phase factors : 0.128984E-03 0.167512E-05 0.0 %
masking and packing : 0.228114E+01 0.296252E-01 6.5 %
queue fft : 0.121520E+02 0.157818E+00 34.9 %
queue fft (serial) : 0.409027E+01 0.531204E-01 11.7 %
queue fft (message passing): 0.764207E+01 0.992476E-01 21.9 %
>>> JOB COMPLETED AT Sat Nov 14 00:38:53 2015 <<<
Line search:
step= 1.00 grad=-5.5D-05 hess= 2.2D-05 energy= -168.275466 mode=downhill
new step= 1.27 predicted energy= -168.275468
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75021266 -0.08845254 -0.00088509
2 C 6.0000 -1.26186498 -0.03265513 0.05024709
3 C 6.0000 -0.54025432 1.15794609 -0.01939823
4 C 6.0000 0.83522789 1.22502585 -0.04551953
5 C 6.0000 1.54066444 0.04636306 0.01757574
6 C 6.0000 0.90402725 -1.17303181 0.05362039
7 C 6.0000 -0.47182258 -1.18177839 0.07380209
8 N 7.0000 -1.10653816 -2.51871112 0.11394340
9 O 8.0000 -0.82744488 -3.28553098 -0.79821595
10 O 8.0000 -1.83741868 -2.76162512 1.06547272
11 N 7.0000 3.01713644 0.08730088 0.02266022
12 O 8.0000 3.60300034 -0.98717188 0.08513209
13 O 8.0000 3.54690076 1.19113487 -0.03389175
14 N 7.0000 -1.24379930 2.45861461 -0.08296845
15 O 8.0000 -0.96986716 3.17820299 -1.03458215
16 O 8.0000 -2.01880937 2.72608809 0.82607765
17 H 1.0000 -3.19668157 0.83000114 0.33779601
18 H 1.0000 -3.12984014 -0.90014210 0.59784350
19 H 1.0000 -3.06903913 -0.26089892 -1.02449573
20 H 1.0000 1.34845330 2.16263235 -0.11516085
21 H 1.0000 1.47109200 -2.08195073 0.06104942
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.3269293039
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.7614544829 0.2822472613 3.5698325166
****************************************************
* *
* 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 Sat Nov 14 00:38:54 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:38:58 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682754578E+03 -0.34776E-05 0.19664E-03
20 -0.1682754672E+03 -0.21778E-06 0.40329E-06
30 -0.1682754677E+03 -0.90612E-07 0.18009E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:39:17 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682754677E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4499388952E+02 ( -0.10713E+01/electron)
hartree energy : 0.3123741688E+03 ( 0.74375E+01/electron)
exc-corr energy : -0.4242222802E+02 ( -0.10101E+01/electron)
ion-ion energy : 0.1764095317E+03 ( 0.84005E+01/ion)
kinetic (planewave) : 0.1178838369E+03 ( 0.28068E+01/electron)
V_local (planewave) : -0.7268589679E+03 ( -0.17306E+02/electron)
V_nl (planewave) : -0.5661809241E+01 ( -0.13480E+00/electron)
V_Coul (planewave) : 0.6247483377E+03 ( 0.14875E+02/electron)
V_xc. (planewave) : -0.5510528697E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381679887E+01
orbital energies:
-0.2394860E+00 ( -6.517eV)
-0.2456237E+00 ( -6.684eV)
-0.2470717E+00 ( -6.723eV)
-0.2613680E+00 ( -7.112eV)
-0.2621632E+00 ( -7.134eV)
-0.2729269E+00 ( -7.427eV)
-0.2754775E+00 ( -7.496eV)
-0.2792034E+00 ( -7.598eV)
-0.2846797E+00 ( -7.747eV)
-0.2880817E+00 ( -7.839eV)
-0.2955558E+00 ( -8.043eV)
-0.3557430E+00 ( -9.680eV)
-0.3586283E+00 ( -9.759eV)
-0.3680985E+00 ( -10.017eV)
-0.3861775E+00 ( -10.509eV)
-0.4053520E+00 ( -11.030eV)
-0.4348256E+00 ( -11.832eV)
-0.4478993E+00 ( -12.188eV)
-0.4557504E+00 ( -12.402eV)
-0.4627695E+00 ( -12.593eV)
-0.4681175E+00 ( -12.738eV)
-0.4726557E+00 ( -12.862eV)
-0.4808673E+00 ( -13.085eV)
-0.4871612E+00 ( -13.256eV)
-0.4939210E+00 ( -13.440eV)
-0.5101869E+00 ( -13.883eV)
-0.5133874E+00 ( -13.970eV)
-0.5357027E+00 ( -14.577eV)
-0.5416551E+00 ( -14.739eV)
-0.6127350E+00 ( -16.674eV)
-0.6516547E+00 ( -17.733eV)
-0.6639788E+00 ( -18.068eV)
-0.6950481E+00 ( -18.913eV)
-0.7671142E+00 ( -20.874eV)
-0.7710292E+00 ( -20.981eV)
-0.8483414E+00 ( -23.085eV)
-0.9727046E+00 ( -26.469eV)
-0.9806267E+00 ( -26.684eV)
-0.9811960E+00 ( -26.700eV)
-0.1135203E+01 ( -30.891eV)
-0.1143129E+01 ( -31.106eV)
-0.1143648E+01 ( -31.120eV)
Total PSPW energy : -0.1682754677E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0195, 0.0020, 0.0296 )
spin down ( -0.0195, 0.0020, 0.0296 )
total ( -0.0195, 0.0020, 0.0296 )
ionic ( -0.0279, 0.0015, 0.0293 )
crystal ( -0.0100, -0.0236, -0.0063 )
== Crystal Dipole ==
mu = ( 0.7937, -2.1549, -3.0115 ) au
|mu| = 3.7871 au, 9.6254 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7072, -0.0453, -0.0227 ) au
|mu| = 0.7090 au, 1.8019 Debye
Translation force removed: ( -0.00002 -0.00001 -0.00005)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000516 -0.000265 -0.000934 )
2 C ( -0.000956 0.000066 0.000763 )
3 C ( -0.000087 0.000682 -0.000050 )
4 C ( 0.000173 0.000280 0.000070 )
5 C ( 0.000451 0.000070 -0.000214 )
6 C ( -0.000024 -0.000242 -0.000008 )
7 C ( 0.000133 -0.000672 -0.000404 )
8 N ( 0.000387 -0.000118 -0.000373 )
9 O ( 0.000280 0.000339 0.000265 )
10 O ( -0.000491 -0.000023 0.000467 )
11 N ( 0.000067 0.000227 0.000016 )
12 O ( 0.000185 -0.000150 0.000036 )
13 O ( -0.000018 -0.000019 -0.000009 )
14 N ( 0.000539 0.000199 -0.000616 )
15 O ( 0.000381 -0.000244 -0.000002 )
16 O ( -0.000611 -0.000136 0.000609 )
17 H ( 0.000213 -0.000113 0.000137 )
18 H ( 0.000138 0.000390 0.000348 )
19 H ( 0.000003 -0.000005 0.000330 )
20 H ( 0.000040 0.000197 0.000117 )
21 H ( -0.000004 -0.000076 0.000150 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.276038E-02
|F|/nion = 0.131447E-03
max|Fatom|= 0.122506E-02 ( 0.063eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.453837E+01
main loop : 0.189401E+02
epilogue : 0.384486E+01
total : 0.273234E+02
cputime/step: 0.344366E+00 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.273241E+02 0.496802E+00 100.0 %
i/o time : 0.709115E+01 0.128930E+00 26.0 %
FFTs : 0.104525E+01 0.190045E-01 3.8 %
dot products : 0.254718E+01 0.463123E-01 9.3 %
geodesic : 0.207898E+01 0.377997E-01 7.6 %
ffm_dgemm : 0.315919E+00 0.574397E-02 1.2 %
fmf_dgemm : 0.179133E+01 0.325696E-01 6.6 %
m_diagonalize : 0.852869E-02 0.155067E-03 0.0 %
exchange correlation : 0.119350E+01 0.216999E-01 4.4 %
local pseudopotentials : 0.397611E-02 0.722928E-04 0.0 %
non-local pseudopotentials : 0.430548E+01 0.782815E-01 15.8 %
hartree potentials : 0.131152E-01 0.238458E-03 0.0 %
ion-ion interaction : 0.744128E-02 0.135296E-03 0.0 %
structure factors : 0.154805E+00 0.281463E-02 0.6 %
phase factors : 0.129222E-03 0.234949E-05 0.0 %
masking and packing : 0.163021E+01 0.296402E-01 6.0 %
queue fft : 0.865408E+01 0.157347E+00 31.7 %
queue fft (serial) : 0.291439E+01 0.529889E-01 10.7 %
queue fft (message passing): 0.544053E+01 0.989187E-01 19.9 %
>>> JOB COMPLETED AT Sat Nov 14 00:39:21 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -168.27546771 -3.5D-05 0.00081 0.00021 0.00749 0.02270 456.6
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 1.49027 -0.00023
2 Stretch 1 17 1.07592 0.00016
3 Stretch 1 18 1.07770 0.00015
4 Stretch 1 19 1.08589 0.00028
5 Stretch 2 3 1.39395 -0.00075
6 Stretch 2 7 1.39471 -0.00075
7 Stretch 3 4 1.37736 -0.00042
8 Stretch 3 14 1.48012 0.00033
9 Stretch 4 5 1.37509 -0.00041
10 Stretch 4 20 1.07115 -0.00016
11 Stretch 5 6 1.37606 -0.00055
12 Stretch 5 11 1.47705 -0.00019
13 Stretch 6 7 1.37603 -0.00034
14 Stretch 6 21 1.07133 -0.00007
15 Stretch 7 8 1.48049 0.00018
16 Stretch 8 9 1.22390 0.00029
17 Stretch 8 10 1.22417 -0.00063
18 Stretch 11 12 1.22541 -0.00023
19 Stretch 11 13 1.22568 0.00005
20 Stretch 14 15 1.22410 0.00007
21 Stretch 14 16 1.22415 -0.00081
22 Bend 1 2 3 123.17987 -0.00011
23 Bend 1 2 7 122.37497 -0.00016
24 Bend 2 1 17 111.81857 0.00016
25 Bend 2 1 18 111.15800 0.00009
26 Bend 2 1 19 109.36087 -0.00017
27 Bend 2 3 4 124.02187 -0.00007
28 Bend 2 3 14 120.44064 -0.00009
29 Bend 2 7 6 124.11810 -0.00001
30 Bend 2 7 8 120.10791 -0.00014
31 Bend 3 2 7 114.28828 0.00026
32 Bend 3 4 5 118.01455 -0.00006
33 Bend 3 4 20 121.48963 0.00007
34 Bend 3 14 15 116.33370 0.00022
35 Bend 3 14 16 117.45445 0.00006
36 Bend 4 3 14 115.53540 0.00016
37 Bend 4 5 6 121.56222 0.00001
38 Bend 4 5 11 119.28885 0.00004
39 Bend 5 4 20 120.49565 -0.00000
40 Bend 5 6 7 117.94420 -0.00013
41 Bend 5 6 21 120.47137 0.00003
42 Bend 5 11 12 116.98665 -0.00006
43 Bend 5 11 13 117.18423 0.00004
44 Bend 6 5 11 119.13988 -0.00005
45 Bend 6 7 8 115.77266 0.00015
46 Bend 7 6 21 121.58388 0.00010
47 Bend 7 8 9 116.60335 0.00025
48 Bend 7 8 10 117.14386 -0.00011
49 Bend 9 8 10 126.23657 -0.00013
50 Bend 12 11 13 125.82903 0.00002
51 Bend 15 14 16 126.19425 -0.00028
52 Bend 17 1 18 108.77693 0.00004
53 Bend 17 1 19 108.08670 -0.00005
54 Bend 18 1 19 107.49748 -0.00008
55 Torsion 1 2 3 4 -176.39249 0.00003
56 Torsion 1 2 3 14 3.05617 0.00004
57 Torsion 1 2 7 6 176.61422 -0.00000
58 Torsion 1 2 7 8 -2.94959 -0.00001
59 Torsion 2 3 4 5 -0.83711 -0.00005
60 Torsion 2 3 4 20 179.01575 -0.00002
61 Torsion 2 3 14 15 -123.99603 0.00009
62 Torsion 2 3 14 16 57.43441 0.00011
63 Torsion 2 7 6 5 0.48526 0.00001
64 Torsion 2 7 6 21 -179.24457 0.00001
65 Torsion 2 7 8 9 121.84939 -0.00011
66 Torsion 2 7 8 10 -59.52325 -0.00009
67 Torsion 3 2 1 17 -25.38579 0.00005
68 Torsion 3 2 1 18 -147.17065 -0.00018
69 Torsion 3 2 1 19 94.29276 -0.00003
70 Torsion 3 2 7 6 1.03422 -0.00000
71 Torsion 3 2 7 8 -178.52959 -0.00001
72 Torsion 3 4 5 6 2.48668 0.00006
73 Torsion 3 4 5 11 -178.61670 0.00005
74 Torsion 4 3 2 7 -0.85273 0.00002
75 Torsion 4 3 14 15 55.49754 0.00010
76 Torsion 4 3 14 16 -123.07202 0.00012
77 Torsion 4 5 6 7 -2.31990 -0.00004
78 Torsion 4 5 6 21 177.41307 -0.00004
79 Torsion 4 5 11 12 179.72586 -0.00001
80 Torsion 4 5 11 13 -0.16967 0.00002
81 Torsion 5 4 3 14 179.68969 -0.00006
82 Torsion 5 6 7 8 -179.93376 0.00002
83 Torsion 6 5 4 20 -177.36770 0.00003
84 Torsion 6 5 11 12 -1.35052 -0.00002
85 Torsion 6 5 11 13 178.75394 0.00002
86 Torsion 6 7 8 9 -57.74961 -0.00011
87 Torsion 6 7 8 10 120.87775 -0.00009
88 Torsion 7 2 1 17 159.42870 0.00003
89 Torsion 7 2 1 18 37.64384 -0.00019
90 Torsion 7 2 1 19 -80.89276 -0.00005
91 Torsion 7 2 3 14 178.59593 0.00003
92 Torsion 7 6 5 11 178.78187 -0.00003
93 Torsion 8 7 6 21 0.33640 0.00001
94 Torsion 11 5 4 20 1.52892 0.00002
95 Torsion 11 5 6 21 -1.48515 -0.00003
96 Torsion 14 3 4 20 -0.45745 -0.00003
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 14 00:39:21 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:39:25 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682754263E+03 -0.19846E-04 0.13745E-02
20 -0.1682754793E+03 -0.10734E-05 0.18658E-05
30 -0.1682754828E+03 -0.94646E-07 0.31653E-06
40 -0.1682754829E+03 -0.77627E-07 0.69122E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:39:50 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682754829E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498936423E+02 ( -0.10712E+01/electron)
hartree energy : 0.3123049510E+03 ( 0.74358E+01/electron)
exc-corr energy : -0.4241972850E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763365721E+03 ( 0.83970E+01/ion)
kinetic (planewave) : 0.1178725377E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7267100641E+03 ( -0.17303E+02/electron)
V_nl (planewave) : -0.5659751029E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6246099020E+03 ( 0.14872E+02/electron)
V_xc. (planewave) : -0.5510198872E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381678083E+01
orbital energies:
-0.2394905E+00 ( -6.517eV)
-0.2455449E+00 ( -6.682eV)
-0.2470930E+00 ( -6.724eV)
-0.2614148E+00 ( -7.114eV)
-0.2621509E+00 ( -7.134eV)
-0.2729548E+00 ( -7.428eV)
-0.2754185E+00 ( -7.495eV)
-0.2791280E+00 ( -7.596eV)
-0.2846458E+00 ( -7.746eV)
-0.2880696E+00 ( -7.839eV)
-0.2955192E+00 ( -8.042eV)
-0.3556430E+00 ( -9.678eV)
-0.3586446E+00 ( -9.759eV)
-0.3680653E+00 ( -10.016eV)
-0.3861078E+00 ( -10.507eV)
-0.4053224E+00 ( -11.029eV)
-0.4347232E+00 ( -11.830eV)
-0.4478682E+00 ( -12.187eV)
-0.4556757E+00 ( -12.400eV)
-0.4627188E+00 ( -12.591eV)
-0.4681506E+00 ( -12.739eV)
-0.4726241E+00 ( -12.861eV)
-0.4808073E+00 ( -13.084eV)
-0.4870178E+00 ( -13.253eV)
-0.4938776E+00 ( -13.439eV)
-0.5101450E+00 ( -13.882eV)
-0.5132928E+00 ( -13.968eV)
-0.5357736E+00 ( -14.579eV)
-0.5415764E+00 ( -14.737eV)
-0.6127733E+00 ( -16.675eV)
-0.6516171E+00 ( -17.732eV)
-0.6640537E+00 ( -18.070eV)
-0.6951348E+00 ( -18.916eV)
-0.7671997E+00 ( -20.877eV)
-0.7709816E+00 ( -20.980eV)
-0.8481597E+00 ( -23.080eV)
-0.9724503E+00 ( -26.462eV)
-0.9804670E+00 ( -26.680eV)
-0.9810917E+00 ( -26.697eV)
-0.1134963E+01 ( -30.884eV)
-0.1142815E+01 ( -31.098eV)
-0.1143511E+01 ( -31.117eV)
Total PSPW energy : -0.1682754829E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0185, 0.0021, 0.0297 )
spin down ( -0.0185, 0.0021, 0.0297 )
total ( -0.0185, 0.0021, 0.0297 )
ionic ( -0.0270, 0.0016, 0.0294 )
crystal ( -0.0097, -0.0236, -0.0058 )
== Crystal Dipole ==
mu = ( 0.7420, -2.1567, -2.9829 ) au
|mu| = 3.7549 au, 9.5436 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7103, -0.0453, -0.0251 ) au
|mu| = 0.7122 au, 1.8100 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.456802E+01
main loop : 0.242669E+02
epilogue : 0.382965E+01
total : 0.326645E+02
cputime/step: 0.341787E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.326653E+02 0.460075E+00 100.0 %
i/o time : 0.710454E+01 0.100064E+00 21.7 %
FFTs : 0.133683E+01 0.188286E-01 4.1 %
dot products : 0.322832E+01 0.454692E-01 9.9 %
geodesic : 0.268556E+01 0.378249E-01 8.2 %
ffm_dgemm : 0.415269E+00 0.584886E-02 1.3 %
fmf_dgemm : 0.230885E+01 0.325190E-01 7.1 %
m_diagonalize : 0.108385E-01 0.152655E-03 0.0 %
exchange correlation : 0.154994E+01 0.218302E-01 4.7 %
local pseudopotentials : 0.185299E-02 0.260984E-04 0.0 %
non-local pseudopotentials : 0.542751E+01 0.764439E-01 16.6 %
hartree potentials : 0.169389E-01 0.238576E-03 0.1 %
ion-ion interaction : 0.559211E-02 0.787621E-04 0.0 %
structure factors : 0.189894E+00 0.267457E-02 0.6 %
phase factors : 0.129937E-03 0.183010E-05 0.0 %
masking and packing : 0.211634E+01 0.298076E-01 6.5 %
queue fft : 0.111502E+02 0.157045E+00 34.1 %
queue fft (serial) : 0.377484E+01 0.531668E-01 11.6 %
queue fft (message passing): 0.698742E+01 0.984144E-01 21.4 %
>>> JOB COMPLETED AT Sat Nov 14 00:39:54 2015 <<<
Line search:
step= 1.00 grad=-2.1D-05 hess= 6.1D-06 energy= -168.275483 mode=downhill
new step= 1.74 predicted energy= -168.275486
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75349524 -0.08905094 -0.00121540
2 C 6.0000 -1.26463341 -0.03268333 0.05415866
3 C 6.0000 -0.54134120 1.15869172 -0.01694517
4 C 6.0000 0.83499447 1.22502352 -0.04497627
5 C 6.0000 1.54139995 0.04631769 0.01766501
6 C 6.0000 0.90318446 -1.17306172 0.05358136
7 C 6.0000 -0.47336699 -1.18271997 0.07577136
8 N 7.0000 -1.10522388 -2.51958582 0.11385853
9 O 8.0000 -0.81811667 -3.28587552 -0.79551576
10 O 8.0000 -1.84167649 -2.76420835 1.06232841
11 N 7.0000 3.01775860 0.08790744 0.02159910
12 O 8.0000 3.60578719 -0.98629439 0.08358756
13 O 8.0000 3.54703459 1.19222599 -0.03604010
14 N 7.0000 -1.24092957 2.45956837 -0.08258605
15 O 8.0000 -0.95829316 3.18007222 -1.03093239
16 O 8.0000 -2.02218388 2.72626548 0.82345042
17 H 1.0000 -3.19924473 0.82990775 0.33504882
18 H 1.0000 -3.13370466 -0.89713121 0.60110590
19 H 1.0000 -3.07089973 -0.26452635 -1.02403873
20 H 1.0000 1.34697169 2.16334111 -0.11776389
21 H 1.0000 1.46888811 -2.08282251 0.05796122
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.0506622155
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5780449301 0.2959012077 3.6012069936
****************************************************
* *
* 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 Sat Nov 14 00:39:54 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:39:58 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682754533E+03 -0.10825E-04 0.75190E-03
20 -0.1682754821E+03 -0.60063E-06 0.10122E-05
30 -0.1682754841E+03 -0.59844E-07 0.19853E-06
40 -0.1682754842E+03 -0.49658E-07 0.48499E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:40:22 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682754842E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498599580E+02 ( -0.10711E+01/electron)
hartree energy : 0.3122541183E+03 ( 0.74346E+01/electron)
exc-corr energy : -0.4241789227E+02 ( -0.10099E+01/electron)
ion-ion energy : 0.1762829563E+03 ( 0.83944E+01/ion)
kinetic (planewave) : 0.1178642370E+03 ( 0.28063E+01/electron)
V_local (planewave) : -0.7266006661E+03 ( -0.17300E+02/electron)
V_nl (planewave) : -0.5658237478E+01 ( -0.13472E+00/electron)
V_Coul (planewave) : 0.6245082366E+03 ( 0.14869E+02/electron)
V_xc. (planewave) : -0.5509956583E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381676384E+01
orbital energies:
-0.2394924E+00 ( -6.517eV)
-0.2454938E+00 ( -6.680eV)
-0.2471043E+00 ( -6.724eV)
-0.2614541E+00 ( -7.115eV)
-0.2621378E+00 ( -7.133eV)
-0.2729746E+00 ( -7.428eV)
-0.2753734E+00 ( -7.493eV)
-0.2790793E+00 ( -7.594eV)
-0.2846161E+00 ( -7.745eV)
-0.2880560E+00 ( -7.838eV)
-0.2954917E+00 ( -8.041eV)
-0.3555633E+00 ( -9.675eV)
-0.3586545E+00 ( -9.760eV)
-0.3680360E+00 ( -10.015eV)
-0.3860596E+00 ( -10.505eV)
-0.4052930E+00 ( -11.029eV)
-0.4346468E+00 ( -11.827eV)
-0.4478444E+00 ( -12.187eV)
-0.4556252E+00 ( -12.398eV)
-0.4626797E+00 ( -12.590eV)
-0.4681730E+00 ( -12.740eV)
-0.4726023E+00 ( -12.860eV)
-0.4807624E+00 ( -13.082eV)
-0.4869208E+00 ( -13.250eV)
-0.4938448E+00 ( -13.438eV)
-0.5101169E+00 ( -13.881eV)
-0.5132219E+00 ( -13.966eV)
-0.5358280E+00 ( -14.581eV)
-0.5415138E+00 ( -14.735eV)
-0.6127971E+00 ( -16.675eV)
-0.6515919E+00 ( -17.731eV)
-0.6641095E+00 ( -18.071eV)
-0.6951949E+00 ( -18.917eV)
-0.7672613E+00 ( -20.878eV)
-0.7709485E+00 ( -20.979eV)
-0.8480255E+00 ( -23.076eV)
-0.9722709E+00 ( -26.457eV)
-0.9803447E+00 ( -26.677eV)
-0.9810097E+00 ( -26.695eV)
-0.1134794E+01 ( -30.880eV)
-0.1142581E+01 ( -31.091eV)
-0.1143410E+01 ( -31.114eV)
Total PSPW energy : -0.1682754842E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0178, 0.0021, 0.0298 )
spin down ( -0.0178, 0.0021, 0.0298 )
total ( -0.0178, 0.0021, 0.0298 )
ionic ( -0.0263, 0.0016, 0.0295 )
crystal ( -0.0102, -0.0214, -0.0063 )
== Crystal Dipole ==
mu = ( 0.6408, -1.9813, -3.0313 ) au
|mu| = 3.6777 au, 9.3471 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7122, -0.0453, -0.0267 ) au
|mu| = 0.7141 au, 1.8149 Debye
Translation force removed: ( -0.00003 0.00001 -0.00004)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000272 -0.000048 -0.000211 )
2 C ( 0.000011 0.000062 0.000177 )
3 C ( 0.000286 -0.000649 0.000040 )
4 C ( -0.000092 -0.000080 0.000040 )
5 C ( -0.000280 -0.000089 -0.000182 )
6 C ( -0.000095 0.000062 -0.000016 )
7 C ( 0.000344 0.000736 -0.000225 )
8 N ( -0.000437 -0.000290 0.000858 )
9 O ( 0.000150 -0.000357 -0.000014 )
10 O ( 0.000266 0.000448 -0.000529 )
11 N ( 0.000779 -0.000139 -0.000159 )
12 O ( -0.000581 0.000403 0.000054 )
13 O ( -0.000292 -0.000333 0.000090 )
14 N ( -0.000482 0.000302 0.000435 )
15 O ( -0.000120 0.000153 0.000398 )
16 O ( 0.000352 -0.000200 -0.000764 )
17 H ( 0.000017 0.000308 0.000101 )
18 H ( 0.000050 -0.000050 0.000371 )
19 H ( -0.000003 -0.000123 0.000021 )
20 H ( 0.000041 -0.000006 0.000193 )
21 H ( 0.000110 -0.000071 0.000197 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.253149E-02
|F|/nion = 0.120547E-03
max|Fatom|= 0.100628E-02 ( 0.052eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.457277E+01
main loop : 0.243877E+02
epilogue : 0.385013E+01
total : 0.328106E+02
cputime/step: 0.343489E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.328114E+02 0.462132E+00 100.0 %
i/o time : 0.713426E+01 0.100482E+00 21.7 %
FFTs : 0.132644E+01 0.186822E-01 4.0 %
dot products : 0.325233E+01 0.458075E-01 9.9 %
geodesic : 0.267978E+01 0.377433E-01 8.2 %
ffm_dgemm : 0.406610E+00 0.572690E-02 1.2 %
fmf_dgemm : 0.231942E+01 0.326679E-01 7.1 %
m_diagonalize : 0.108423E-01 0.152708E-03 0.0 %
exchange correlation : 0.154542E+01 0.217665E-01 4.7 %
local pseudopotentials : 0.400496E-02 0.564078E-04 0.0 %
non-local pseudopotentials : 0.552037E+01 0.777517E-01 16.8 %
hartree potentials : 0.182238E-01 0.256673E-03 0.1 %
ion-ion interaction : 0.872993E-02 0.122957E-03 0.0 %
structure factors : 0.196550E+00 0.276831E-02 0.6 %
phase factors : 0.130176E-03 0.183346E-05 0.0 %
masking and packing : 0.209925E+01 0.295668E-01 6.4 %
queue fft : 0.111982E+02 0.157722E+00 34.1 %
queue fft (serial) : 0.375829E+01 0.529337E-01 11.5 %
queue fft (message passing): 0.705088E+01 0.993082E-01 21.5 %
>>> JOB COMPLETED AT Sat Nov 14 00:40:26 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -168.27548419 -1.6D-05 0.00083 0.00020 0.00516 0.02187 522.1
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 1.49096 0.00029
2 Stretch 1 17 1.07529 -0.00027
3 Stretch 1 18 1.07719 -0.00021
4 Stretch 1 19 1.08522 -0.00006
5 Stretch 2 3 1.39556 0.00049
6 Stretch 2 7 1.39612 0.00030
7 Stretch 3 4 1.37822 0.00018
8 Stretch 3 14 1.47852 -0.00036
9 Stretch 4 5 1.37560 0.00010
10 Stretch 4 20 1.07138 0.00000
11 Stretch 5 6 1.37677 0.00032
12 Stretch 5 11 1.47695 0.00014
13 Stretch 6 7 1.37676 0.00035
14 Stretch 6 21 1.07131 -0.00011
15 Stretch 7 8 1.47916 -0.00022
16 Stretch 8 9 1.22335 -0.00033
17 Stretch 8 10 1.22548 0.00071
18 Stretch 11 12 1.22619 0.00064
19 Stretch 11 13 1.22596 0.00043
20 Stretch 14 15 1.22408 0.00024
21 Stretch 14 16 1.22572 0.00083
22 Bend 1 2 3 123.22553 0.00007
23 Bend 1 2 7 122.37081 0.00000
24 Bend 2 1 17 111.71757 0.00009
25 Bend 2 1 18 111.10397 0.00009
26 Bend 2 1 19 109.46225 -0.00005
27 Bend 2 3 4 124.03485 0.00000
28 Bend 2 3 14 120.54062 0.00022
29 Bend 2 7 6 124.10041 -0.00012
30 Bend 2 7 8 120.18471 0.00015
31 Bend 3 2 7 114.22141 -0.00008
32 Bend 3 4 5 118.07697 0.00012
33 Bend 3 4 20 121.38234 -0.00007
34 Bend 3 14 15 116.29745 -0.00024
35 Bend 3 14 16 117.40099 0.00007
36 Bend 4 3 14 115.42147 -0.00023
37 Bend 4 5 6 121.46975 -0.00003
38 Bend 4 5 11 119.29536 -0.00013
39 Bend 5 4 20 120.54013 -0.00005
40 Bend 5 6 7 118.04222 0.00010
41 Bend 5 6 21 120.49405 -0.00002
42 Bend 5 11 12 117.05421 0.00021
43 Bend 5 11 13 117.18026 -0.00002
44 Bend 6 5 11 119.22531 0.00016
45 Bend 6 7 8 115.71298 -0.00003
46 Bend 7 6 21 121.46273 -0.00007
47 Bend 7 8 9 116.53439 -0.00018
48 Bend 7 8 10 117.19697 0.00022
49 Bend 9 8 10 126.25077 -0.00004
50 Bend 12 11 13 125.76550 -0.00019
51 Bend 15 14 16 126.28331 0.00017
52 Bend 17 1 18 108.65877 -0.00004
53 Bend 17 1 19 108.16062 -0.00004
54 Bend 18 1 19 107.60627 -0.00005
55 Torsion 1 2 3 4 -176.09988 0.00006
56 Torsion 1 2 3 14 3.23347 -0.00001
57 Torsion 1 2 7 6 176.32594 -0.00004
58 Torsion 1 2 7 8 -3.14891 0.00004
59 Torsion 2 3 4 5 -0.84457 -0.00003
60 Torsion 2 3 4 20 178.88477 -0.00006
61 Torsion 2 3 14 15 -124.42495 0.00013
62 Torsion 2 3 14 16 57.03026 0.00017
63 Torsion 2 7 6 5 0.49499 -0.00000
64 Torsion 2 7 6 21 -179.14297 0.00004
65 Torsion 2 7 8 9 122.26691 -0.00014
66 Torsion 2 7 8 10 -59.17347 -0.00018
67 Torsion 3 2 1 17 -25.48103 -0.00007
68 Torsion 3 2 1 18 -147.00518 -0.00014
69 Torsion 3 2 1 19 94.29287 -0.00011
70 Torsion 3 2 7 6 1.08724 0.00003
71 Torsion 3 2 7 8 -178.38760 0.00011
72 Torsion 3 4 5 6 2.56071 0.00007
73 Torsion 3 4 5 11 -178.57396 0.00002
74 Torsion 4 3 2 7 -0.90729 -0.00002
75 Torsion 4 3 14 15 54.96338 0.00006
76 Torsion 4 3 14 16 -123.58141 0.00010
77 Torsion 4 5 6 7 -2.39562 -0.00005
78 Torsion 4 5 6 21 177.24599 -0.00009
79 Torsion 4 5 11 12 179.73123 0.00005
80 Torsion 4 5 11 13 -0.20075 -0.00001
81 Torsion 5 4 3 14 179.79115 0.00004
82 Torsion 5 6 7 8 179.99115 -0.00008
83 Torsion 6 5 4 20 -177.17100 0.00009
84 Torsion 6 5 11 12 -1.37771 -0.00000
85 Torsion 6 5 11 13 178.69031 -0.00006
86 Torsion 6 7 8 9 -57.25044 -0.00006
87 Torsion 6 7 8 10 121.30918 -0.00011
88 Torsion 7 2 1 17 159.71083 0.00002
89 Torsion 7 2 1 18 38.18668 -0.00005
90 Torsion 7 2 1 19 -80.51526 -0.00001
91 Torsion 7 2 3 14 178.42606 -0.00010
92 Torsion 7 6 5 11 178.73827 0.00000
93 Torsion 8 7 6 21 0.35319 -0.00004
94 Torsion 11 5 4 20 1.69432 0.00004
95 Torsion 11 5 6 21 -1.62011 -0.00004
96 Torsion 14 3 4 20 -0.47951 0.00002
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 14 00:40:26 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:40:31 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682754239E+03 -0.25285E-04 0.18269E-02
20 -0.1682754915E+03 -0.13330E-05 0.24314E-05
30 -0.1682754957E+03 -0.10552E-06 0.39415E-06
40 -0.1682754958E+03 -0.86826E-07 0.83225E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:40:55 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682754958E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498599717E+02 ( -0.10711E+01/electron)
hartree energy : 0.3123160642E+03 ( 0.74361E+01/electron)
exc-corr energy : -0.4241897799E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763445139E+03 ( 0.83974E+01/ion)
kinetic (planewave) : 0.1178688232E+03 ( 0.28064E+01/electron)
V_local (planewave) : -0.7267267154E+03 ( -0.17303E+02/electron)
V_nl (planewave) : -0.5659203572E+01 ( -0.13474E+00/electron)
V_Coul (planewave) : 0.6246321283E+03 ( 0.14872E+02/electron)
V_xc. (planewave) : -0.5510102968E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381661545E+01
orbital energies:
-0.2395201E+00 ( -6.518eV)
-0.2456001E+00 ( -6.683eV)
-0.2471122E+00 ( -6.724eV)
-0.2614275E+00 ( -7.114eV)
-0.2620885E+00 ( -7.132eV)
-0.2729086E+00 ( -7.426eV)
-0.2753303E+00 ( -7.492eV)
-0.2791627E+00 ( -7.596eV)
-0.2845370E+00 ( -7.743eV)
-0.2880468E+00 ( -7.838eV)
-0.2954092E+00 ( -8.039eV)
-0.3554540E+00 ( -9.672eV)
-0.3586196E+00 ( -9.759eV)
-0.3679769E+00 ( -10.013eV)
-0.3860005E+00 ( -10.504eV)
-0.4052797E+00 ( -11.028eV)
-0.4346693E+00 ( -11.828eV)
-0.4477635E+00 ( -12.184eV)
-0.4556777E+00 ( -12.400eV)
-0.4626485E+00 ( -12.589eV)
-0.4682145E+00 ( -12.741eV)
-0.4726658E+00 ( -12.862eV)
-0.4807187E+00 ( -13.081eV)
-0.4870938E+00 ( -13.255eV)
-0.4938625E+00 ( -13.439eV)
-0.5101411E+00 ( -13.882eV)
-0.5131443E+00 ( -13.963eV)
-0.5357888E+00 ( -14.580eV)
-0.5414622E+00 ( -14.734eV)
-0.6127029E+00 ( -16.673eV)
-0.6515529E+00 ( -17.730eV)
-0.6640517E+00 ( -18.070eV)
-0.6951355E+00 ( -18.916eV)
-0.7672125E+00 ( -20.877eV)
-0.7709043E+00 ( -20.978eV)
-0.8479771E+00 ( -23.075eV)
-0.9725847E+00 ( -26.466eV)
-0.9804231E+00 ( -26.679eV)
-0.9810235E+00 ( -26.695eV)
-0.1135074E+01 ( -30.887eV)
-0.1142695E+01 ( -31.095eV)
-0.1143337E+01 ( -31.112eV)
Total PSPW energy : -0.1682754958E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0181, 0.0018, 0.0302 )
spin down ( -0.0181, 0.0018, 0.0302 )
total ( -0.0181, 0.0018, 0.0302 )
ionic ( -0.0266, 0.0012, 0.0299 )
crystal ( -0.0116, -0.0230, -0.0074 )
== Crystal Dipole ==
mu = ( 0.5487, -2.0824, -3.1616 ) au
|mu| = 3.8254 au, 9.7226 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7081, -0.0437, -0.0276 ) au
|mu| = 0.7100 au, 1.8045 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.454681E+01
main loop : 0.243066E+02
epilogue : 0.384828E+01
total : 0.327017E+02
cputime/step: 0.342347E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.327025E+02 0.460598E+00 100.0 %
i/o time : 0.710162E+01 0.100023E+00 21.7 %
FFTs : 0.131353E+01 0.185004E-01 4.0 %
dot products : 0.319720E+01 0.450310E-01 9.8 %
geodesic : 0.267204E+01 0.376344E-01 8.2 %
ffm_dgemm : 0.404549E+00 0.569787E-02 1.2 %
fmf_dgemm : 0.231511E+01 0.326072E-01 7.1 %
m_diagonalize : 0.108480E-01 0.152789E-03 0.0 %
exchange correlation : 0.152989E+01 0.215478E-01 4.7 %
local pseudopotentials : 0.184393E-02 0.259708E-04 0.0 %
non-local pseudopotentials : 0.542932E+01 0.764693E-01 16.6 %
hartree potentials : 0.169401E-01 0.238593E-03 0.1 %
ion-ion interaction : 0.548697E-02 0.772812E-04 0.0 %
structure factors : 0.189786E+00 0.267305E-02 0.6 %
phase factors : 0.133752E-03 0.188383E-05 0.0 %
masking and packing : 0.211352E+01 0.297679E-01 6.5 %
queue fft : 0.112303E+02 0.158174E+00 34.3 %
queue fft (serial) : 0.378177E+01 0.532644E-01 11.6 %
queue fft (message passing): 0.705891E+01 0.994213E-01 21.6 %
>>> JOB COMPLETED AT Sat Nov 14 00:40:59 2015 <<<
Line search:
step= 1.00 grad=-1.6D-05 hess= 4.7D-06 energy= -168.275496 mode=downhill
new step= 1.72 predicted energy= -168.275498
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75322487 -0.08835147 -0.00299363
2 C 6.0000 -1.26463290 -0.03232467 0.05447649
3 C 6.0000 -0.54108983 1.15893692 -0.01669821
4 C 6.0000 0.83542917 1.22569116 -0.04534794
5 C 6.0000 1.54196942 0.04672290 0.01618706
6 C 6.0000 0.90379705 -1.17266744 0.05212135
7 C 6.0000 -0.47250369 -1.18209487 0.07541597
8 N 7.0000 -1.10398002 -2.51896899 0.11518161
9 O 8.0000 -0.81176315 -3.28968413 -0.78927755
10 O 8.0000 -1.84564469 -2.75758142 1.06073504
11 N 7.0000 3.01822150 0.08641110 0.02006238
12 O 8.0000 3.60249799 -0.98911295 0.08245351
13 O 8.0000 3.54892488 1.18947997 -0.03658951
14 N 7.0000 -1.24279796 2.45867744 -0.08087053
15 O 8.0000 -0.95710598 3.18513051 -1.02335296
16 O 8.0000 -2.03051897 2.71758863 0.82137821
17 H 1.0000 -3.19703224 0.83259446 0.33112587
18 H 1.0000 -3.13299494 -0.89350499 0.60374576
19 H 1.0000 -3.07076684 -0.26719151 -1.02489345
20 H 1.0000 1.34682802 2.16444690 -0.11845863
21 H 1.0000 1.46929753 -2.08283635 0.05570175
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2665117884
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.6330148393 0.2237160436 3.6841644822
****************************************************
* *
* 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 Sat Nov 14 00:40:59 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:41:04 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682754610E+03 -0.13113E-04 0.94680E-03
20 -0.1682754962E+03 -0.72800E-06 0.13009E-05
30 -0.1682754986E+03 -0.64695E-07 0.24052E-06
40 -0.1682754986E+03 -0.53876E-07 0.56494E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:41:28 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682754986E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498592109E+02 ( -0.10711E+01/electron)
hartree energy : 0.3123609596E+03 ( 0.74372E+01/electron)
exc-corr energy : -0.4241977074E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763890546E+03 ( 0.83995E+01/ion)
kinetic (planewave) : 0.1178721893E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7268180076E+03 ( -0.17305E+02/electron)
V_nl (planewave) : -0.5659923797E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6247219192E+03 ( 0.14874E+02/electron)
V_xc. (planewave) : -0.5510209823E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381650000E+01
orbital energies:
-0.2395371E+00 ( -6.518eV)
-0.2456768E+00 ( -6.685eV)
-0.2471169E+00 ( -6.724eV)
-0.2614070E+00 ( -7.113eV)
-0.2620497E+00 ( -7.131eV)
-0.2728596E+00 ( -7.425eV)
-0.2752976E+00 ( -7.491eV)
-0.2792231E+00 ( -7.598eV)
-0.2844755E+00 ( -7.741eV)
-0.2880360E+00 ( -7.838eV)
-0.2953471E+00 ( -8.037eV)
-0.3553775E+00 ( -9.670eV)
-0.3585950E+00 ( -9.758eV)
-0.3679397E+00 ( -10.012eV)
-0.3859578E+00 ( -10.503eV)
-0.4052744E+00 ( -11.028eV)
-0.4346860E+00 ( -11.829eV)
-0.4477065E+00 ( -12.183eV)
-0.4557153E+00 ( -12.401eV)
-0.4626235E+00 ( -12.589eV)
-0.4682410E+00 ( -12.742eV)
-0.4727086E+00 ( -12.863eV)
-0.4806858E+00 ( -13.080eV)
-0.4872172E+00 ( -13.258eV)
-0.4938733E+00 ( -13.439eV)
-0.5101575E+00 ( -13.882eV)
-0.5130862E+00 ( -13.962eV)
-0.5357590E+00 ( -14.579eV)
-0.5414248E+00 ( -14.733eV)
-0.6126386E+00 ( -16.671eV)
-0.6515238E+00 ( -17.729eV)
-0.6640088E+00 ( -18.069eV)
-0.6950953E+00 ( -18.915eV)
-0.7671761E+00 ( -20.876eV)
-0.7708744E+00 ( -20.977eV)
-0.8479443E+00 ( -23.074eV)
-0.9728109E+00 ( -26.472eV)
-0.9804713E+00 ( -26.680eV)
-0.9810327E+00 ( -26.695eV)
-0.1135275E+01 ( -30.893eV)
-0.1142769E+01 ( -31.097eV)
-0.1143285E+01 ( -31.111eV)
Total PSPW energy : -0.1682754986E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0184, 0.0015, 0.0306 )
spin down ( -0.0184, 0.0015, 0.0306 )
total ( -0.0184, 0.0015, 0.0306 )
ionic ( -0.0268, 0.0010, 0.0302 )
crystal ( -0.0127, -0.0240, -0.0091 )
== Crystal Dipole ==
mu = ( 0.4750, -2.1360, -3.3304 ) au
|mu| = 3.9850 au, 10.1282 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7051, -0.0426, -0.0284 ) au
|mu| = 0.7070 au, 1.7968 Debye
Translation force removed: ( 0.00003 0.00001 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000191 0.000094 0.000444 )
2 C ( 0.000461 -0.000080 -0.000208 )
3 C ( 0.000213 -0.000619 -0.000061 )
4 C ( -0.000177 -0.000173 -0.000035 )
5 C ( -0.000580 0.000080 -0.000166 )
6 C ( -0.000131 0.000088 -0.000032 )
7 C ( 0.000016 0.000633 -0.000351 )
8 N ( -0.000274 -0.000017 0.000456 )
9 O ( -0.000011 -0.000087 0.000288 )
10 O ( 0.000013 -0.000270 -0.000455 )
11 N ( -0.000208 -0.000130 0.000032 )
12 O ( 0.000261 0.000049 0.000024 )
13 O ( 0.000102 0.000128 -0.000101 )
14 N ( -0.000351 0.000041 0.000454 )
15 O ( 0.000230 0.000136 0.000021 )
16 O ( 0.000163 0.000128 -0.000321 )
17 H ( -0.000152 0.000034 -0.000089 )
18 H ( -0.000127 -0.000013 0.000165 )
19 H ( -0.000042 -0.000199 -0.000078 )
20 H ( -0.000023 -0.000078 0.000209 )
21 H ( -0.000039 0.000097 0.000194 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.187464E-02
|F|/nion = 0.892688E-04
max|Fatom|= 0.723667E-03 ( 0.037eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.453620E+01
main loop : 0.243716E+02
epilogue : 0.385094E+01
total : 0.327588E+02
cputime/step: 0.343263E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.327595E+02 0.461402E+00 100.0 %
i/o time : 0.708915E+01 0.998472E-01 21.6 %
FFTs : 0.132279E+01 0.186309E-01 4.0 %
dot products : 0.327420E+01 0.461154E-01 10.0 %
geodesic : 0.267256E+01 0.376417E-01 8.2 %
ffm_dgemm : 0.408229E+00 0.574970E-02 1.2 %
fmf_dgemm : 0.231467E+01 0.326009E-01 7.1 %
m_diagonalize : 0.107436E-01 0.151318E-03 0.0 %
exchange correlation : 0.154082E+01 0.217016E-01 4.7 %
local pseudopotentials : 0.401902E-02 0.566059E-04 0.0 %
non-local pseudopotentials : 0.554390E+01 0.780831E-01 16.9 %
hartree potentials : 0.172651E-01 0.243170E-03 0.1 %
ion-ion interaction : 0.873709E-02 0.123058E-03 0.0 %
structure factors : 0.196598E+00 0.276898E-02 0.6 %
phase factors : 0.128983E-03 0.181667E-05 0.0 %
masking and packing : 0.210295E+01 0.296190E-01 6.4 %
queue fft : 0.111671E+02 0.157284E+00 34.1 %
queue fft (serial) : 0.376243E+01 0.529919E-01 11.5 %
queue fft (message passing): 0.701890E+01 0.988577E-01 21.4 %
>>> JOB COMPLETED AT Sat Nov 14 00:41:32 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -168.27549864 -1.4D-05 0.00051 0.00015 0.00538 0.01640 587.7
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 1.49075 -0.00003
2 Stretch 1 17 1.07552 -0.00005
3 Stretch 1 18 1.07733 -0.00012
4 Stretch 1 19 1.08494 -0.00014
5 Stretch 2 3 1.39559 0.00016
6 Stretch 2 7 1.39638 0.00038
7 Stretch 3 4 1.37843 0.00045
8 Stretch 3 14 1.47846 -0.00023
9 Stretch 4 5 1.37585 0.00051
10 Stretch 4 20 1.07151 0.00007
11 Stretch 5 6 1.37676 0.00023
12 Stretch 5 11 1.47679 -0.00022
13 Stretch 6 7 1.37653 0.00016
14 Stretch 6 21 1.07155 0.00010
15 Stretch 7 8 1.47905 -0.00041
16 Stretch 8 9 1.22370 0.00013
17 Stretch 8 10 1.22518 0.00035
18 Stretch 11 12 1.22557 -0.00008
19 Stretch 11 13 1.22540 -0.00018
20 Stretch 14 15 1.22378 -0.00013
21 Stretch 14 16 1.22539 0.00033
22 Bend 1 2 3 123.21690 -0.00014
23 Bend 1 2 7 122.41739 0.00007
24 Bend 2 1 17 111.58545 -0.00010
25 Bend 2 1 18 111.00056 -0.00003
26 Bend 2 1 19 109.55813 0.00004
27 Bend 2 3 4 124.06441 -0.00005
28 Bend 2 3 14 120.43441 -0.00031
29 Bend 2 7 6 124.14476 0.00007
30 Bend 2 7 8 120.16237 -0.00011
31 Bend 3 2 7 114.17349 0.00007
32 Bend 3 4 5 118.05965 -0.00010
33 Bend 3 4 20 121.36253 0.00003
34 Bend 3 14 15 116.39047 0.00013
35 Bend 3 14 16 117.31549 -0.00020
36 Bend 4 3 14 115.49843 0.00036
37 Bend 4 5 6 121.47224 -0.00003
38 Bend 4 5 11 119.36902 0.00021
39 Bend 5 4 20 120.57706 0.00007
40 Bend 5 6 7 118.03185 0.00004
41 Bend 5 6 21 120.51538 -0.00000
42 Bend 5 11 12 116.94363 -0.00021
43 Bend 5 11 13 117.19347 0.00007
44 Bend 6 5 11 119.14997 -0.00018
45 Bend 6 7 8 115.69133 0.00004
46 Bend 7 6 21 121.45178 -0.00004
47 Bend 7 8 9 116.58062 0.00006
48 Bend 7 8 10 117.08030 -0.00029
49 Bend 9 8 10 126.32183 0.00023
50 Bend 12 11 13 125.86273 0.00013
51 Bend 15 14 16 126.27746 0.00007
52 Bend 17 1 18 108.63451 0.00005
53 Bend 17 1 19 108.23905 0.00002
54 Bend 18 1 19 107.70391 0.00002
55 Torsion 1 2 3 4 -175.97458 0.00006
56 Torsion 1 2 3 14 3.39511 0.00002
57 Torsion 1 2 7 6 176.17366 -0.00007
58 Torsion 1 2 7 8 -3.35427 -0.00006
59 Torsion 2 3 4 5 -0.81795 -0.00001
60 Torsion 2 3 4 20 178.86753 -0.00005
61 Torsion 2 3 14 15 -124.89614 0.00016
62 Torsion 2 3 14 16 56.49081 0.00001
63 Torsion 2 7 6 5 0.51797 0.00003
64 Torsion 2 7 6 21 -179.12141 0.00004
65 Torsion 2 7 8 9 122.73720 -0.00010
66 Torsion 2 7 8 10 -58.67689 -0.00008
67 Torsion 3 2 1 17 -25.41180 -0.00010
68 Torsion 3 2 1 18 -146.74083 -0.00008
69 Torsion 3 2 1 19 94.43945 -0.00011
70 Torsion 3 2 7 6 1.06402 0.00000
71 Torsion 3 2 7 8 -178.46391 0.00001
72 Torsion 3 4 5 6 2.53423 0.00004
73 Torsion 3 4 5 11 -178.55178 0.00002
74 Torsion 4 3 2 7 -0.90925 -0.00000
75 Torsion 4 3 14 15 54.52536 0.00013
76 Torsion 4 3 14 16 -124.08769 -0.00003
77 Torsion 4 5 6 7 -2.39267 -0.00005
78 Torsion 4 5 6 21 177.25024 -0.00005
79 Torsion 4 5 11 12 179.65985 0.00001
80 Torsion 4 5 11 13 -0.19966 0.00006
81 Torsion 5 4 3 14 179.78415 0.00002
82 Torsion 5 6 7 8 -179.93496 0.00002
83 Torsion 6 5 4 20 -177.15382 0.00007
84 Torsion 6 5 11 12 -1.40073 -0.00000
85 Torsion 6 5 11 13 178.73976 0.00004
86 Torsion 6 7 8 9 -56.82924 -0.00008
87 Torsion 6 7 8 10 121.75666 -0.00007
88 Torsion 7 2 1 17 159.92232 -0.00003
89 Torsion 7 2 1 18 38.59329 -0.00001
90 Torsion 7 2 1 19 -80.22642 -0.00005
91 Torsion 7 2 3 14 178.46044 -0.00004
92 Torsion 7 6 5 11 178.69102 -0.00003
93 Torsion 8 7 6 21 0.42566 0.00002
94 Torsion 11 5 4 20 1.76016 0.00006
95 Torsion 11 5 6 21 -1.66607 -0.00004
96 Torsion 14 3 4 20 -0.53037 -0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 14 00:41:32 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:41:37 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682753255E+03 -0.63929E-04 0.47716E-02
20 -0.1682755004E+03 -0.36620E-05 0.55803E-05
30 -0.1682755121E+03 -0.29669E-06 0.12788E-05
40 -0.1682755132E+03 -0.89689E-07 0.75195E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:42:05 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755132E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498573331E+02 ( -0.10711E+01/electron)
hartree energy : 0.3123992455E+03 ( 0.74381E+01/electron)
exc-corr energy : -0.4242140476E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764265980E+03 ( 0.84013E+01/ion)
kinetic (planewave) : 0.1178790192E+03 ( 0.28066E+01/electron)
V_local (planewave) : -0.7268978746E+03 ( -0.17307E+02/electron)
V_nl (planewave) : -0.5661096526E+01 ( -0.13479E+00/electron)
V_Coul (planewave) : 0.6247984910E+03 ( 0.14876E+02/electron)
V_xc. (planewave) : -0.5510427231E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381626295E+01
orbital energies:
-0.2395073E+00 ( -6.517eV)
-0.2456989E+00 ( -6.686eV)
-0.2471500E+00 ( -6.725eV)
-0.2614190E+00 ( -7.114eV)
-0.2620172E+00 ( -7.130eV)
-0.2727718E+00 ( -7.423eV)
-0.2752971E+00 ( -7.491eV)
-0.2792411E+00 ( -7.599eV)
-0.2843551E+00 ( -7.738eV)
-0.2879399E+00 ( -7.835eV)
-0.2952205E+00 ( -8.033eV)
-0.3552835E+00 ( -9.668eV)
-0.3586826E+00 ( -9.760eV)
-0.3680096E+00 ( -10.014eV)
-0.3859134E+00 ( -10.501eV)
-0.4053325E+00 ( -11.030eV)
-0.4348516E+00 ( -11.833eV)
-0.4476887E+00 ( -12.182eV)
-0.4557284E+00 ( -12.401eV)
-0.4625217E+00 ( -12.586eV)
-0.4682745E+00 ( -12.742eV)
-0.4727364E+00 ( -12.864eV)
-0.4806726E+00 ( -13.080eV)
-0.4872743E+00 ( -13.260eV)
-0.4938832E+00 ( -13.439eV)
-0.5101390E+00 ( -13.882eV)
-0.5129836E+00 ( -13.959eV)
-0.5357517E+00 ( -14.579eV)
-0.5413364E+00 ( -14.731eV)
-0.6126664E+00 ( -16.672eV)
-0.6514634E+00 ( -17.727eV)
-0.6639426E+00 ( -18.067eV)
-0.6950915E+00 ( -18.915eV)
-0.7671679E+00 ( -20.876eV)
-0.7708827E+00 ( -20.977eV)
-0.8480961E+00 ( -23.078eV)
-0.9729066E+00 ( -26.474eV)
-0.9804573E+00 ( -26.680eV)
-0.9809435E+00 ( -26.693eV)
-0.1135390E+01 ( -30.896eV)
-0.1142860E+01 ( -31.099eV)
-0.1143317E+01 ( -31.111eV)
Total PSPW energy : -0.1682755132E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0177, 0.0018, 0.0310 )
spin down ( -0.0177, 0.0018, 0.0310 )
total ( -0.0177, 0.0018, 0.0310 )
ionic ( -0.0261, 0.0013, 0.0306 )
crystal ( -0.0141, -0.0234, -0.0075 )
== Crystal Dipole ==
mu = ( 0.3015, -2.1178, -3.2270 ) au
|mu| = 3.8716 au, 9.8401 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7062, -0.0443, -0.0281 ) au
|mu| = 0.7081 au, 1.7998 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.468885E+01
main loop : 0.283731E+02
epilogue : 0.391782E+01
total : 0.369798E+02
cputime/step: 0.341845E+00 ( 83 evalulations, 37 linesearches)
Time spent doing total step percent
total time : 0.369802E+02 0.445544E+00 100.0 %
i/o time : 0.731121E+01 0.880869E-01 19.8 %
FFTs : 0.151681E+01 0.182748E-01 4.1 %
dot products : 0.374463E+01 0.451160E-01 10.1 %
geodesic : 0.318561E+01 0.383808E-01 8.6 %
ffm_dgemm : 0.482218E+00 0.580985E-02 1.3 %
fmf_dgemm : 0.275737E+01 0.332214E-01 7.5 %
m_diagonalize : 0.127871E-01 0.154061E-03 0.0 %
exchange correlation : 0.177409E+01 0.213746E-01 4.8 %
local pseudopotentials : 0.184798E-02 0.222648E-04 0.0 %
non-local pseudopotentials : 0.634670E+01 0.764663E-01 17.2 %
hartree potentials : 0.199323E-01 0.240148E-03 0.1 %
ion-ion interaction : 0.570011E-02 0.686760E-04 0.0 %
structure factors : 0.222927E+00 0.268586E-02 0.6 %
phase factors : 0.128984E-03 0.155403E-05 0.0 %
masking and packing : 0.247806E+01 0.298562E-01 6.7 %
queue fft : 0.130299E+02 0.156987E+00 35.2 %
queue fft (serial) : 0.441647E+01 0.532105E-01 11.9 %
queue fft (message passing): 0.816115E+01 0.983271E-01 22.1 %
>>> JOB COMPLETED AT Sat Nov 14 00:42:09 2015 <<<
Line search:
step= 1.00 grad=-1.9D-05 hess= 4.9D-06 energy= -168.275513 mode=downhill
new step= 2.00 predicted energy= -168.275518
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75484095 -0.08946832 -0.00458165
2 C 6.0000 -1.26661417 -0.03253496 0.05520882
3 C 6.0000 -0.54192128 1.15765118 -0.01629309
4 C 6.0000 0.83369769 1.22441826 -0.04631302
5 C 6.0000 1.53993984 0.04629342 0.01340727
6 C 6.0000 0.90196413 -1.17253696 0.05013745
7 C 6.0000 -0.47368347 -1.18146793 0.07510315
8 N 7.0000 -1.10295387 -2.52064862 0.11747795
9 O 8.0000 -0.79672325 -3.29810578 -0.77702957
10 O 8.0000 -1.85615494 -2.75589610 1.05338407
11 N 7.0000 3.01679741 0.08763061 0.01656900
12 O 8.0000 3.60261549 -0.98645806 0.08002236
13 O 8.0000 3.54567600 1.19140573 -0.04114441
14 N 7.0000 -1.23911727 2.46081699 -0.07725508
15 O 8.0000 -0.93724410 3.19650902 -1.00754334
16 O 8.0000 -2.03628667 2.71525845 0.81649635
17 H 1.0000 -3.19834898 0.83454184 0.32273706
18 H 1.0000 -3.13378610 -0.88898700 0.61089112
19 H 1.0000 -3.07185499 -0.27761227 -1.02493725
20 H 1.0000 1.34450280 2.16337863 -0.11933759
21 H 1.0000 1.46724615 -2.08282692 0.05310299
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.4136269412
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4967073593 0.3003177940 3.7671624302
****************************************************
* *
* 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 Sat Nov 14 00:42:09 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:42:14 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682753297E+03 -0.63967E-04 0.47716E-02
20 -0.1682755046E+03 -0.36407E-05 0.55621E-05
30 -0.1682755165E+03 -0.31385E-06 0.13380E-05
40 -0.1682755177E+03 -0.98647E-07 0.87095E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:42:42 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755177E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498551093E+02 ( -0.10711E+01/electron)
hartree energy : 0.3124380350E+03 ( 0.74390E+01/electron)
exc-corr energy : -0.4242303771E+02 ( -0.10101E+01/electron)
ion-ion energy : 0.1764646196E+03 ( 0.84031E+01/ion)
kinetic (planewave) : 0.1178858504E+03 ( 0.28068E+01/electron)
V_local (planewave) : -0.7269787319E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5662253031E+01 ( -0.13482E+00/electron)
V_Coul (planewave) : 0.6248760700E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510644640E+02 ( -0.13121E+01/electron)
Virial Coefficient : -0.1381602294E+01
orbital energies:
-0.2394757E+00 ( -6.517eV)
-0.2457249E+00 ( -6.687eV)
-0.2471793E+00 ( -6.726eV)
-0.2614331E+00 ( -7.114eV)
-0.2619828E+00 ( -7.129eV)
-0.2726835E+00 ( -7.420eV)
-0.2752959E+00 ( -7.491eV)
-0.2792630E+00 ( -7.599eV)
-0.2842364E+00 ( -7.735eV)
-0.2878421E+00 ( -7.833eV)
-0.2950933E+00 ( -8.030eV)
-0.3551830E+00 ( -9.665eV)
-0.3587670E+00 ( -9.763eV)
-0.3680751E+00 ( -10.016eV)
-0.3858678E+00 ( -10.500eV)
-0.4053828E+00 ( -11.031eV)
-0.4350146E+00 ( -11.837eV)
-0.4476680E+00 ( -12.182eV)
-0.4557438E+00 ( -12.402eV)
-0.4624208E+00 ( -12.583eV)
-0.4683114E+00 ( -12.744eV)
-0.4727663E+00 ( -12.865eV)
-0.4806597E+00 ( -13.080eV)
-0.4873355E+00 ( -13.261eV)
-0.4938920E+00 ( -13.440eV)
-0.5101235E+00 ( -13.881eV)
-0.5128798E+00 ( -13.956eV)
-0.5357449E+00 ( -14.578eV)
-0.5412452E+00 ( -14.728eV)
-0.6126899E+00 ( -16.672eV)
-0.6514024E+00 ( -17.726eV)
-0.6638767E+00 ( -18.065eV)
-0.6950837E+00 ( -18.914eV)
-0.7671590E+00 ( -20.876eV)
-0.7708897E+00 ( -20.977eV)
-0.8482460E+00 ( -23.082eV)
-0.9730071E+00 ( -26.477eV)
-0.9804455E+00 ( -26.679eV)
-0.9808508E+00 ( -26.691eV)
-0.1135510E+01 ( -30.899eV)
-0.1142954E+01 ( -31.102eV)
-0.1143349E+01 ( -31.112eV)
Total PSPW energy : -0.1682755177E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0171, 0.0022, 0.0313 )
spin down ( -0.0171, 0.0022, 0.0313 )
total ( -0.0171, 0.0022, 0.0313 )
ionic ( -0.0255, 0.0016, 0.0310 )
crystal ( -0.0131, -0.0231, -0.0064 )
== Crystal Dipole ==
mu = ( 0.3338, -2.1249, -3.1691 ) au
|mu| = 3.8301 au, 9.7347 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7072, -0.0458, -0.0279 ) au
|mu| = 0.7092 au, 1.8025 Debye
Translation force removed: ( 0.00004 0.00003 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000063 0.000322 0.001185 )
2 C ( 0.000560 -0.000146 -0.000659 )
3 C ( -0.000470 0.000240 -0.000095 )
4 C ( 0.000201 0.000086 -0.000136 )
5 C ( 0.000243 -0.000014 -0.000111 )
6 C ( 0.000347 -0.000142 -0.000058 )
7 C ( -0.000543 -0.000400 -0.000196 )
8 N ( 0.000136 -0.000226 -0.000710 )
9 O ( 0.000350 0.000556 -0.000047 )
10 O ( -0.000419 -0.000056 0.000603 )
11 N ( -0.000549 0.000085 0.000029 )
12 O ( 0.000303 -0.000473 -0.000003 )
13 O ( 0.000190 0.000130 -0.000044 )
14 N ( 0.000264 0.000012 -0.000132 )
15 O ( 0.000207 0.000036 -0.000346 )
16 O ( -0.000679 -0.000014 0.000622 )
17 H ( -0.000148 -0.000215 -0.000389 )
18 H ( -0.000170 0.000092 -0.000211 )
19 H ( -0.000009 -0.000258 -0.000039 )
20 H ( -0.000021 -0.000069 0.000148 )
21 H ( -0.000085 0.000037 0.000142 )
C.O.M. ( -0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.266410E-02
|F|/nion = 0.126862E-03
max|Fatom|= 0.122946E-02 ( 0.063eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.453724E+01
main loop : 0.285729E+02
epilogue : 0.385357E+01
total : 0.369637E+02
cputime/step: 0.344252E+00 ( 83 evalulations, 37 linesearches)
Time spent doing total step percent
total time : 0.369645E+02 0.445355E+00 100.0 %
i/o time : 0.710034E+01 0.855463E-01 19.2 %
FFTs : 0.152070E+01 0.183217E-01 4.1 %
dot products : 0.381745E+01 0.459934E-01 10.3 %
geodesic : 0.319770E+01 0.385265E-01 8.7 %
ffm_dgemm : 0.483129E+00 0.582083E-02 1.3 %
fmf_dgemm : 0.276914E+01 0.333632E-01 7.5 %
m_diagonalize : 0.128062E-01 0.154291E-03 0.0 %
exchange correlation : 0.178062E+01 0.214533E-01 4.8 %
local pseudopotentials : 0.403690E-02 0.486374E-04 0.0 %
non-local pseudopotentials : 0.646020E+01 0.778338E-01 17.5 %
hartree potentials : 0.217686E-01 0.262272E-03 0.1 %
ion-ion interaction : 0.910902E-02 0.109747E-03 0.0 %
structure factors : 0.228308E+00 0.275070E-02 0.6 %
phase factors : 0.130891E-03 0.157700E-05 0.0 %
masking and packing : 0.249269E+01 0.300325E-01 6.7 %
queue fft : 0.130817E+02 0.157610E+00 35.4 %
queue fft (serial) : 0.440526E+01 0.530754E-01 11.9 %
queue fft (message passing): 0.822186E+01 0.990585E-01 22.2 %
>>> JOB COMPLETED AT Sat Nov 14 00:42:46 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -168.27551768 -1.9D-05 0.00088 0.00019 0.01030 0.03753 661.7
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 1.49052 -0.00029
2 Stretch 1 17 1.07593 0.00022
3 Stretch 1 18 1.07779 0.00014
4 Stretch 1 19 1.08491 -0.00005
5 Stretch 2 3 1.39529 -0.00012
6 Stretch 2 7 1.39613 -0.00002
7 Stretch 3 4 1.37757 -0.00048
8 Stretch 3 14 1.47920 -0.00015
9 Stretch 4 5 1.37489 -0.00030
10 Stretch 4 20 1.07140 0.00006
11 Stretch 5 6 1.37619 0.00002
12 Stretch 5 11 1.47744 0.00001
13 Stretch 6 7 1.37590 -0.00027
14 Stretch 6 21 1.07153 0.00008
15 Stretch 7 8 1.48026 0.00035
16 Stretch 8 9 1.22408 0.00028
17 Stretch 8 10 1.22416 -0.00075
18 Stretch 11 12 1.22510 -0.00055
19 Stretch 11 13 1.22530 -0.00022
20 Stretch 14 15 1.22385 -0.00035
21 Stretch 14 16 1.22434 -0.00088
22 Bend 1 2 3 123.30626 -0.00001
23 Bend 1 2 7 122.42630 0.00010
24 Bend 2 1 17 111.50411 -0.00020
25 Bend 2 1 18 110.88430 -0.00014
26 Bend 2 1 19 109.63986 0.00011
27 Bend 2 3 4 124.13264 0.00016
28 Bend 2 3 14 120.58377 -0.00001
29 Bend 2 7 6 124.21105 -0.00007
30 Bend 2 7 8 120.23021 -0.00012
31 Bend 3 2 7 114.06148 -0.00010
32 Bend 3 4 5 118.06470 0.00005
33 Bend 3 4 20 121.33569 -0.00004
34 Bend 3 14 15 116.40156 0.00014
35 Bend 3 14 16 117.37983 0.00000
36 Bend 4 3 14 115.28168 -0.00015
37 Bend 4 5 6 121.46219 0.00004
38 Bend 4 5 11 119.31348 -0.00021
39 Bend 5 4 20 120.59880 -0.00001
40 Bend 5 6 7 118.01656 -0.00008
41 Bend 5 6 21 120.52380 0.00002
42 Bend 5 11 12 116.97305 -0.00000
43 Bend 5 11 13 117.16566 -0.00007
44 Bend 6 5 11 119.21708 0.00017
45 Bend 6 7 8 115.55769 0.00019
46 Bend 7 6 21 121.45867 0.00006
47 Bend 7 8 9 116.57277 0.00044
48 Bend 7 8 10 117.21298 -0.00013
49 Bend 9 8 10 126.19670 -0.00031
50 Bend 12 11 13 125.86104 0.00008
51 Bend 15 14 16 126.19675 -0.00014
52 Bend 17 1 18 108.56700 0.00007
53 Bend 17 1 19 108.33676 0.00007
54 Bend 18 1 19 107.79974 0.00011
55 Torsion 1 2 3 4 -175.79196 0.00009
56 Torsion 1 2 3 14 3.68163 0.00005
57 Torsion 1 2 7 6 175.98225 -0.00012
58 Torsion 1 2 7 8 -3.62789 -0.00014
59 Torsion 2 3 4 5 -0.78662 -0.00000
60 Torsion 2 3 4 20 178.88684 -0.00005
61 Torsion 2 3 14 15 -126.03206 0.00001
62 Torsion 2 3 14 16 55.56258 0.00010
63 Torsion 2 7 6 5 0.51531 0.00003
64 Torsion 2 7 6 21 -179.12749 0.00005
65 Torsion 2 7 8 9 123.73391 -0.00004
66 Torsion 2 7 8 10 -57.69434 0.00004
67 Torsion 3 2 1 17 -25.09721 -0.00018
68 Torsion 3 2 1 18 -146.20361 -0.00003
69 Torsion 3 2 1 19 94.87827 -0.00015
70 Torsion 3 2 7 6 1.03973 -0.00005
71 Torsion 3 2 7 8 -178.57042 -0.00007
72 Torsion 3 4 5 6 2.47530 -0.00001
73 Torsion 3 4 5 11 -178.51255 -0.00002
74 Torsion 4 3 2 7 -0.90000 0.00003
75 Torsion 4 3 14 15 53.48606 -0.00003
76 Torsion 4 3 14 16 -124.91930 0.00006
77 Torsion 4 5 6 7 -2.34716 -0.00000
78 Torsion 4 5 6 21 177.29912 -0.00002
79 Torsion 4 5 11 12 179.51726 0.00000
80 Torsion 4 5 11 13 -0.31130 0.00002
81 Torsion 5 4 3 14 179.71456 0.00004
82 Torsion 5 6 7 8 -179.85806 0.00005
83 Torsion 6 5 4 20 -177.20067 0.00004
84 Torsion 6 5 11 12 -1.44819 -0.00001
85 Torsion 6 5 11 13 178.72325 0.00001
86 Torsion 6 7 8 9 -55.90873 -0.00006
87 Torsion 6 7 8 10 122.66303 0.00002
88 Torsion 7 2 1 17 160.42980 -0.00010
89 Torsion 7 2 1 18 39.32341 0.00005
90 Torsion 7 2 1 19 -79.59471 -0.00007
91 Torsion 7 2 3 14 178.57359 -0.00001
92 Torsion 7 6 5 11 178.63976 0.00001
93 Torsion 8 7 6 21 0.49913 0.00008
94 Torsion 11 5 4 20 1.81148 0.00003
95 Torsion 11 5 6 21 -1.71396 -0.00001
96 Torsion 14 3 4 20 -0.61198 -0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 14 00:42:46 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:42:51 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682753875E+03 -0.48483E-04 0.34338E-02
20 -0.1682755196E+03 -0.26830E-05 0.44891E-05
30 -0.1682755283E+03 -0.22630E-06 0.92091E-06
40 -0.1682755290E+03 -0.91747E-07 0.32743E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:43:17 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755290E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4498141957E+02 ( -0.10710E+01/electron)
hartree energy : 0.3124262613E+03 ( 0.74387E+01/electron)
exc-corr energy : -0.4242216581E+02 ( -0.10101E+01/electron)
ion-ion energy : 0.1764490140E+03 ( 0.84023E+01/ion)
kinetic (planewave) : 0.1178812095E+03 ( 0.28067E+01/electron)
V_local (planewave) : -0.7269487832E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5661064796E+01 ( -0.13479E+00/electron)
V_Coul (planewave) : 0.6248525226E+03 ( 0.14877E+02/electron)
V_xc. (planewave) : -0.5510530367E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381582610E+01
orbital energies:
-0.2395108E+00 ( -6.517eV)
-0.2456564E+00 ( -6.685eV)
-0.2472968E+00 ( -6.729eV)
-0.2614511E+00 ( -7.115eV)
-0.2619026E+00 ( -7.127eV)
-0.2726576E+00 ( -7.419eV)
-0.2752348E+00 ( -7.490eV)
-0.2792042E+00 ( -7.598eV)
-0.2841743E+00 ( -7.733eV)
-0.2878550E+00 ( -7.833eV)
-0.2950232E+00 ( -8.028eV)
-0.3550834E+00 ( -9.662eV)
-0.3587218E+00 ( -9.761eV)
-0.3680230E+00 ( -10.014eV)
-0.3857881E+00 ( -10.498eV)
-0.4053012E+00 ( -11.029eV)
-0.4350416E+00 ( -11.838eV)
-0.4476282E+00 ( -12.181eV)
-0.4557052E+00 ( -12.400eV)
-0.4623894E+00 ( -12.582eV)
-0.4683778E+00 ( -12.745eV)
-0.4727584E+00 ( -12.865eV)
-0.4806417E+00 ( -13.079eV)
-0.4872372E+00 ( -13.259eV)
-0.4938500E+00 ( -13.438eV)
-0.5100991E+00 ( -13.881eV)
-0.5127449E+00 ( -13.953eV)
-0.5357804E+00 ( -14.579eV)
-0.5412368E+00 ( -14.728eV)
-0.6126830E+00 ( -16.672eV)
-0.6513478E+00 ( -17.724eV)
-0.6638372E+00 ( -18.064eV)
-0.6949883E+00 ( -18.912eV)
-0.7670763E+00 ( -20.873eV)
-0.7708632E+00 ( -20.976eV)
-0.8482293E+00 ( -23.082eV)
-0.9728333E+00 ( -26.472eV)
-0.9802081E+00 ( -26.673eV)
-0.9809853E+00 ( -26.694eV)
-0.1135364E+01 ( -30.895eV)
-0.1142612E+01 ( -31.092eV)
-0.1143307E+01 ( -31.111eV)
Total PSPW energy : -0.1682755290E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0164, 0.0027, 0.0311 )
spin down ( -0.0164, 0.0027, 0.0311 )
total ( -0.0164, 0.0027, 0.0311 )
ionic ( -0.0249, 0.0021, 0.0308 )
crystal ( -0.0122, -0.0215, -0.0060 )
== Crystal Dipole ==
mu = ( 0.3518, -2.0310, -3.1200 ) au
|mu| = 3.7394 au, 9.5040 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7093, -0.0474, -0.0282 ) au
|mu| = 0.7115 au, 1.8083 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.452108E+01
main loop : 0.270605E+02
epilogue : 0.383530E+01
total : 0.354169E+02
cputime/step: 0.342538E+00 ( 79 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.354176E+02 0.448325E+00 100.0 %
i/o time : 0.706474E+01 0.894270E-01 19.9 %
FFTs : 0.145991E+01 0.184798E-01 4.1 %
dot products : 0.357734E+01 0.452828E-01 10.1 %
geodesic : 0.301819E+01 0.382049E-01 8.5 %
ffm_dgemm : 0.473613E+00 0.599511E-02 1.3 %
fmf_dgemm : 0.260680E+01 0.329975E-01 7.4 %
m_diagonalize : 0.118885E-01 0.150487E-03 0.0 %
exchange correlation : 0.170069E+01 0.215277E-01 4.8 %
local pseudopotentials : 0.188398E-02 0.238479E-04 0.0 %
non-local pseudopotentials : 0.603376E+01 0.763767E-01 17.0 %
hartree potentials : 0.191495E-01 0.242399E-03 0.1 %
ion-ion interaction : 0.567317E-02 0.718123E-04 0.0 %
structure factors : 0.211812E+00 0.268116E-02 0.6 %
phase factors : 0.132083E-03 0.167194E-05 0.0 %
masking and packing : 0.236201E+01 0.298989E-01 6.7 %
queue fft : 0.124492E+02 0.157584E+00 35.1 %
queue fft (serial) : 0.421452E+01 0.533483E-01 11.9 %
queue fft (message passing): 0.780473E+01 0.987941E-01 22.0 %
>>> JOB COMPLETED AT Sat Nov 14 00:43:21 2015 <<<
Line search:
step= 1.00 grad=-1.7D-05 hess= 5.4D-06 energy= -168.275529 mode=downhill
new step= 1.54 predicted energy= -168.275531
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75595316 -0.09103117 -0.00331050
2 C 6.0000 -1.26731441 -0.03133013 0.05456632
3 C 6.0000 -0.54267123 1.15899239 -0.01758740
4 C 6.0000 0.83348006 1.22478981 -0.04784142
5 C 6.0000 1.53958898 0.04644251 0.01136491
6 C 6.0000 0.90110403 -1.17175413 0.04903659
7 C 6.0000 -0.47457590 -1.17996499 0.07411279
8 N 7.0000 -1.10193950 -2.51968928 0.11726746
9 O 8.0000 -0.78294050 -3.29761109 -0.77190767
10 O 8.0000 -1.86311080 -2.75389241 1.04753174
11 N 7.0000 3.01666657 0.08542205 0.01505184
12 O 8.0000 3.60169052 -0.98955545 0.07988389
13 O 8.0000 3.54766083 1.18820060 -0.04392632
14 N 7.0000 -1.23854524 2.46360408 -0.07586762
15 O 8.0000 -0.92760419 3.20504716 -0.99910313
16 O 8.0000 -2.04352019 2.71328725 0.81314150
17 H 1.0000 -3.20221320 0.83366562 0.31738878
18 H 1.0000 -3.13356116 -0.88628689 0.61853636
19 H 1.0000 -3.07317497 -0.28817508 -1.02195470
20 H 1.0000 1.34439708 2.16360854 -0.11957695
21 H 1.0000 1.46544588 -2.08240819 0.05329611
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.3597744617
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3901869555 0.3901078315 3.7224942636
****************************************************
* *
* 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 Sat Nov 14 00:43:21 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:43:26 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682754892E+03 -0.14214E-04 0.10058E-02
20 -0.1682755281E+03 -0.81364E-06 0.13424E-05
30 -0.1682755308E+03 -0.77655E-07 0.31097E-06
40 -0.1682755309E+03 -0.64944E-07 0.74836E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:43:50 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755309E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497918022E+02 ( -0.10709E+01/electron)
hartree energy : 0.3124201280E+03 ( 0.74386E+01/electron)
exc-corr energy : -0.4242169526E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764407854E+03 ( 0.84019E+01/ion)
kinetic (planewave) : 0.1178787092E+03 ( 0.28066E+01/electron)
V_local (planewave) : -0.7269330377E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5660420552E+01 ( -0.13477E+00/electron)
V_Coul (planewave) : 0.6248402560E+03 ( 0.14877E+02/electron)
V_xc. (planewave) : -0.5510468720E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381571706E+01
orbital energies:
-0.2395292E+00 ( -6.518eV)
-0.2456191E+00 ( -6.684eV)
-0.2473604E+00 ( -6.731eV)
-0.2614594E+00 ( -7.115eV)
-0.2618593E+00 ( -7.126eV)
-0.2726429E+00 ( -7.419eV)
-0.2752012E+00 ( -7.489eV)
-0.2791721E+00 ( -7.597eV)
-0.2841389E+00 ( -7.732eV)
-0.2878623E+00 ( -7.833eV)
-0.2949847E+00 ( -8.027eV)
-0.3550291E+00 ( -9.661eV)
-0.3586974E+00 ( -9.761eV)
-0.3679947E+00 ( -10.014eV)
-0.3857454E+00 ( -10.497eV)
-0.4052564E+00 ( -11.028eV)
-0.4350558E+00 ( -11.839eV)
-0.4476063E+00 ( -12.180eV)
-0.4556841E+00 ( -12.400eV)
-0.4623724E+00 ( -12.582eV)
-0.4684145E+00 ( -12.746eV)
-0.4727543E+00 ( -12.864eV)
-0.4806319E+00 ( -13.079eV)
-0.4871836E+00 ( -13.257eV)
-0.4938266E+00 ( -13.438eV)
-0.5100859E+00 ( -13.880eV)
-0.5126710E+00 ( -13.951eV)
-0.5358000E+00 ( -14.580eV)
-0.5412321E+00 ( -14.728eV)
-0.6126790E+00 ( -16.672eV)
-0.6513185E+00 ( -17.723eV)
-0.6638151E+00 ( -18.063eV)
-0.6949362E+00 ( -18.910eV)
-0.7670306E+00 ( -20.872eV)
-0.7708486E+00 ( -20.976eV)
-0.8482202E+00 ( -23.081eV)
-0.9727389E+00 ( -26.470eV)
-0.9800747E+00 ( -26.669eV)
-0.9810623E+00 ( -26.696eV)
-0.1135284E+01 ( -30.893eV)
-0.1142421E+01 ( -31.087eV)
-0.1143290E+01 ( -31.111eV)
Total PSPW energy : -0.1682755309E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0161, 0.0029, 0.0310 )
spin down ( -0.0161, 0.0029, 0.0310 )
total ( -0.0161, 0.0029, 0.0310 )
ionic ( -0.0245, 0.0024, 0.0307 )
crystal ( -0.0116, -0.0211, -0.0058 )
== Crystal Dipole ==
mu = ( 0.3773, -2.0201, -3.0974 ) au
|mu| = 3.7171 au, 9.4474 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7105, -0.0485, -0.0284 ) au
|mu| = 0.7127 au, 1.8114 Debye
Translation force removed: ( 0.00004 -0.00001 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000074 0.000421 0.001097 )
2 C ( 0.000092 0.000022 -0.000557 )
3 C ( -0.000291 0.000405 0.000046 )
4 C ( 0.000045 0.000099 -0.000148 )
5 C ( 0.000340 -0.000024 -0.000005 )
6 C ( 0.000179 -0.000046 -0.000056 )
7 C ( -0.000413 -0.000415 0.000125 )
8 N ( 0.000241 0.000416 -0.000340 )
9 O ( -0.000110 -0.000308 0.000013 )
10 O ( 0.000066 -0.000309 0.000024 )
11 N ( -0.000063 0.000043 0.000001 )
12 O ( -0.000117 0.000013 0.000001 )
13 O ( 0.000011 0.000117 -0.000103 )
14 N ( 0.000003 0.000096 -0.000005 )
15 O ( -0.000013 -0.000214 -0.000009 )
16 O ( 0.000098 -0.000132 0.000034 )
17 H ( -0.000021 0.000055 -0.000457 )
18 H ( -0.000009 0.000087 -0.000248 )
19 H ( -0.000007 -0.000222 -0.000017 )
20 H ( 0.000022 0.000073 0.000076 )
21 H ( -0.000023 0.000018 0.000088 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.188017E-02
|F|/nion = 0.895321E-04
max|Fatom|= 0.117717E-02 ( 0.061eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.452538E+01
main loop : 0.243815E+02
epilogue : 0.385042E+01
total : 0.327573E+02
cputime/step: 0.343401E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.327580E+02 0.461381E+00 100.0 %
i/o time : 0.708944E+01 0.998512E-01 21.6 %
FFTs : 0.131288E+01 0.184913E-01 4.0 %
dot products : 0.330385E+01 0.465331E-01 10.1 %
geodesic : 0.269219E+01 0.379181E-01 8.2 %
ffm_dgemm : 0.426316E+00 0.600446E-02 1.3 %
fmf_dgemm : 0.230643E+01 0.324849E-01 7.0 %
m_diagonalize : 0.105884E-01 0.149132E-03 0.0 %
exchange correlation : 0.152537E+01 0.214840E-01 4.7 %
local pseudopotentials : 0.397992E-02 0.560552E-04 0.0 %
non-local pseudopotentials : 0.553926E+01 0.780177E-01 16.9 %
hartree potentials : 0.184295E-01 0.259571E-03 0.1 %
ion-ion interaction : 0.886059E-02 0.124797E-03 0.0 %
structure factors : 0.196161E+00 0.276284E-02 0.6 %
phase factors : 0.119925E-03 0.168908E-05 0.0 %
masking and packing : 0.210657E+01 0.296700E-01 6.4 %
queue fft : 0.111624E+02 0.157216E+00 34.1 %
queue fft (serial) : 0.376632E+01 0.530468E-01 11.5 %
queue fft (message passing): 0.701234E+01 0.987654E-01 21.4 %
>>> JOB COMPLETED AT Sat Nov 14 00:43:54 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -168.27553085 -1.3D-05 0.00044 0.00011 0.00722 0.02603 729.9
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 1.49096 -0.00007
2 Stretch 1 17 1.07567 0.00008
3 Stretch 1 18 1.07783 0.00020
4 Stretch 1 19 1.08496 -0.00005
5 Stretch 2 3 1.39541 -0.00011
6 Stretch 2 7 1.39577 -0.00044
7 Stretch 3 4 1.37806 -0.00014
8 Stretch 3 14 1.47975 0.00030
9 Stretch 4 5 1.37499 -0.00013
10 Stretch 4 20 1.07124 -0.00006
11 Stretch 5 6 1.37589 -0.00023
12 Stretch 5 11 1.47760 0.00016
13 Stretch 6 7 1.37593 -0.00027
14 Stretch 6 21 1.07135 0.00002
15 Stretch 7 8 1.47997 -0.00012
16 Stretch 8 9 1.22375 -0.00015
17 Stretch 8 10 1.22459 -0.00005
18 Stretch 11 12 1.22557 0.00005
19 Stretch 11 13 1.22538 -0.00010
20 Stretch 14 15 1.22425 0.00014
21 Stretch 14 16 1.22502 0.00006
22 Bend 1 2 3 123.41125 0.00023
23 Bend 1 2 7 122.32118 -0.00021
24 Bend 2 1 17 111.60631 -0.00007
25 Bend 2 1 18 110.91267 -0.00009
26 Bend 2 1 19 109.61199 0.00008
27 Bend 2 3 4 124.08691 -0.00008
28 Bend 2 3 14 120.65658 0.00007
29 Bend 2 7 6 124.24180 0.00022
30 Bend 2 7 8 120.30514 -0.00033
31 Bend 3 2 7 114.06477 -0.00003
32 Bend 3 4 5 118.09692 -0.00004
33 Bend 3 4 20 121.30499 0.00002
34 Bend 3 14 15 116.37297 0.00005
35 Bend 3 14 16 117.39570 0.00007
36 Bend 4 3 14 115.25551 0.00001
37 Bend 4 5 6 121.44194 -0.00003
38 Bend 4 5 11 119.39693 0.00005
39 Bend 5 4 20 120.59758 0.00002
40 Bend 5 6 7 118.01794 -0.00004
41 Bend 5 6 21 120.54730 0.00001
42 Bend 5 11 12 117.01169 0.00008
43 Bend 5 11 13 117.18077 -0.00002
44 Bend 6 5 11 119.15516 -0.00002
45 Bend 6 7 8 115.45224 0.00011
46 Bend 7 6 21 121.43400 0.00003
47 Bend 7 8 9 116.34416 -0.00013
48 Bend 7 8 10 117.30736 -0.00010
49 Bend 9 8 10 126.32867 0.00023
50 Bend 12 11 13 125.80733 -0.00006
51 Bend 15 14 16 126.20913 -0.00013
52 Bend 17 1 18 108.47682 -0.00006
53 Bend 17 1 19 108.35004 0.00006
54 Bend 18 1 19 107.76894 0.00009
55 Torsion 1 2 3 4 -175.85667 0.00006
56 Torsion 1 2 3 14 3.76164 0.00002
57 Torsion 1 2 7 6 176.06527 -0.00005
58 Torsion 1 2 7 8 -3.59143 -0.00008
59 Torsion 2 3 4 5 -0.74352 0.00002
60 Torsion 2 3 4 20 178.99857 -0.00004
61 Torsion 2 3 14 15 -126.73835 -0.00002
62 Torsion 2 3 14 16 54.86766 -0.00001
63 Torsion 2 7 6 5 0.46022 0.00002
64 Torsion 2 7 6 21 -179.22352 0.00004
65 Torsion 2 7 8 9 124.39797 -0.00000
66 Torsion 2 7 8 10 -57.11725 0.00010
67 Torsion 3 2 1 17 -24.67814 -0.00020
68 Torsion 3 2 1 18 -145.75915 -0.00001
69 Torsion 3 2 1 19 95.36091 -0.00012
70 Torsion 3 2 7 6 1.07804 -0.00003
71 Torsion 3 2 7 8 -178.57865 -0.00006
72 Torsion 3 4 5 6 2.41606 -0.00003
73 Torsion 3 4 5 11 -178.48045 -0.00004
74 Torsion 4 3 2 7 -0.93161 0.00001
75 Torsion 4 3 14 15 52.91213 -0.00006
76 Torsion 4 3 14 16 -125.48186 -0.00004
77 Torsion 4 5 6 7 -2.28189 0.00001
78 Torsion 4 5 6 21 177.40477 -0.00001
79 Torsion 4 5 11 12 179.42123 0.00003
80 Torsion 4 5 11 13 -0.42280 0.00003
81 Torsion 5 4 3 14 179.61952 0.00006
82 Torsion 5 6 7 8 -179.86804 0.00005
83 Torsion 6 5 4 20 -177.32794 0.00003
84 Torsion 6 5 11 12 -1.45460 0.00002
85 Torsion 6 5 11 13 178.70137 0.00003
86 Torsion 6 7 8 9 -55.28773 -0.00003
87 Torsion 6 7 8 10 123.19706 0.00008
88 Torsion 7 2 1 17 160.80649 -0.00016
89 Torsion 7 2 1 18 39.72548 0.00003
90 Torsion 7 2 1 19 -79.15446 -0.00008
91 Torsion 7 2 3 14 178.68670 -0.00003
92 Torsion 7 6 5 11 178.61249 0.00001
93 Torsion 8 7 6 21 0.44823 0.00006
94 Torsion 11 5 4 20 1.77556 0.00003
95 Torsion 11 5 6 21 -1.70084 -0.00000
96 Torsion 14 3 4 20 -0.63839 -0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 14 00:43:54 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:43:59 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682755119E+03 -0.10348E-04 0.59954E-03
20 -0.1682755375E+03 -0.48775E-06 0.12911E-05
30 -0.1682755390E+03 -0.99098E-07 0.71004E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:44:20 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755390E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497709941E+02 ( -0.10709E+01/electron)
hartree energy : 0.3123655555E+03 ( 0.74373E+01/electron)
exc-corr energy : -0.4242045875E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763845296E+03 ( 0.83993E+01/ion)
kinetic (planewave) : 0.1178735085E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7268189742E+03 ( -0.17305E+02/electron)
V_nl (planewave) : -0.5659699639E+01 ( -0.13475E+00/electron)
V_Coul (planewave) : 0.6247311110E+03 ( 0.14875E+02/electron)
V_xc. (planewave) : -0.5510304510E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381570889E+01
orbital energies:
-0.2395267E+00 ( -6.518eV)
-0.2455920E+00 ( -6.683eV)
-0.2473692E+00 ( -6.731eV)
-0.2614712E+00 ( -7.115eV)
-0.2618650E+00 ( -7.126eV)
-0.2726188E+00 ( -7.418eV)
-0.2752020E+00 ( -7.489eV)
-0.2791441E+00 ( -7.596eV)
-0.2841604E+00 ( -7.732eV)
-0.2878531E+00 ( -7.833eV)
-0.2949788E+00 ( -8.027eV)
-0.3551001E+00 ( -9.663eV)
-0.3585774E+00 ( -9.757eV)
-0.3679294E+00 ( -10.012eV)
-0.3857371E+00 ( -10.497eV)
-0.4051140E+00 ( -11.024eV)
-0.4350303E+00 ( -11.838eV)
-0.4476114E+00 ( -12.180eV)
-0.4556779E+00 ( -12.400eV)
-0.4623795E+00 ( -12.582eV)
-0.4684111E+00 ( -12.746eV)
-0.4727205E+00 ( -12.863eV)
-0.4806505E+00 ( -13.079eV)
-0.4871308E+00 ( -13.256eV)
-0.4938241E+00 ( -13.438eV)
-0.5100684E+00 ( -13.880eV)
-0.5126398E+00 ( -13.950eV)
-0.5357983E+00 ( -14.580eV)
-0.5412645E+00 ( -14.729eV)
-0.6126746E+00 ( -16.672eV)
-0.6512777E+00 ( -17.722eV)
-0.6638208E+00 ( -18.064eV)
-0.6949135E+00 ( -18.910eV)
-0.7669964E+00 ( -20.871eV)
-0.7708064E+00 ( -20.975eV)
-0.8481038E+00 ( -23.078eV)
-0.9726536E+00 ( -26.467eV)
-0.9801918E+00 ( -26.673eV)
-0.9808874E+00 ( -26.692eV)
-0.1135190E+01 ( -30.890eV)
-0.1142392E+01 ( -31.086eV)
-0.1143196E+01 ( -31.108eV)
Total PSPW energy : -0.1682755390E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0156, 0.0021, 0.0305 )
spin down ( -0.0156, 0.0021, 0.0305 )
total ( -0.0156, 0.0021, 0.0305 )
ionic ( -0.0241, 0.0016, 0.0302 )
crystal ( -0.0138, -0.0206, -0.0081 )
== Crystal Dipole ==
mu = ( 0.1535, -1.9108, -3.2410 ) au
|mu| = 3.7655 au, 9.5705 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7132, -0.0445, -0.0282 ) au
|mu| = 0.7151 au, 1.8175 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.452009E+01
main loop : 0.209035E+02
epilogue : 0.384980E+01
total : 0.292734E+02
cputime/step: 0.342680E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.292741E+02 0.479904E+00 100.0 %
i/o time : 0.707853E+01 0.116041E+00 24.2 %
FFTs : 0.113228E+01 0.185620E-01 3.9 %
dot products : 0.281191E+01 0.460969E-01 9.6 %
geodesic : 0.233385E+01 0.382599E-01 8.0 %
ffm_dgemm : 0.366147E+00 0.600241E-02 1.3 %
fmf_dgemm : 0.197872E+01 0.324380E-01 6.8 %
m_diagonalize : 0.926397E-02 0.151868E-03 0.0 %
exchange correlation : 0.131204E+01 0.215089E-01 4.5 %
local pseudopotentials : 0.183296E-02 0.300486E-04 0.0 %
non-local pseudopotentials : 0.466148E+01 0.764177E-01 15.9 %
hartree potentials : 0.146947E-01 0.240897E-03 0.1 %
ion-ion interaction : 0.415921E-02 0.681838E-04 0.0 %
structure factors : 0.162849E+00 0.266966E-02 0.6 %
phase factors : 0.130891E-03 0.214575E-05 0.0 %
masking and packing : 0.181706E+01 0.297878E-01 6.2 %
queue fft : 0.958189E+01 0.157080E+00 32.7 %
queue fft (serial) : 0.324523E+01 0.532005E-01 11.1 %
queue fft (message passing): 0.600390E+01 0.984246E-01 20.5 %
>>> JOB COMPLETED AT Sat Nov 14 00:44:24 2015 <<<
Line search:
step= 1.00 grad=-1.3D-05 hess= 5.4D-06 energy= -168.275539 mode=downhill
new step= 1.26 predicted energy= -168.275539
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75657685 -0.08846087 -0.00121896
2 C 6.0000 -1.26734563 -0.03101832 0.05216124
3 C 6.0000 -0.54284873 1.15947442 -0.02007739
4 C 6.0000 0.83369828 1.22507703 -0.04930814
5 C 6.0000 1.53960302 0.04638444 0.01058263
6 C 6.0000 0.90073029 -1.17187601 0.04902399
7 C 6.0000 -0.47557888 -1.18065535 0.07253531
8 N 7.0000 -1.10061721 -2.52153790 0.11534836
9 O 8.0000 -0.77821313 -3.29949851 -0.77260269
10 O 8.0000 -1.86163624 -2.75869862 1.04530982
11 N 7.0000 3.01643580 0.08514399 0.01552985
12 O 8.0000 3.60129386 -0.99000224 0.08208429
13 O 8.0000 3.54784051 1.18779778 -0.04486074
14 N 7.0000 -1.23891546 2.46390347 -0.07616311
15 O 8.0000 -0.92811994 3.20585180 -0.99900330
16 O 8.0000 -2.04362934 2.71141885 0.81401324
17 H 1.0000 -3.20258553 0.83749625 0.31520196
18 H 1.0000 -3.13526817 -0.88130509 0.62247297
19 H 1.0000 -3.07536803 -0.28960519 -1.01882868
20 H 1.0000 1.34506370 2.16389849 -0.11830213
21 H 1.0000 1.46494717 -2.08242723 0.05620408
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2063778085
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3297841291 0.2818125256 3.6310534100
****************************************************
* *
* 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 Sat Nov 14 00:44:24 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:44:28 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682755376E+03 -0.70804E-06 0.40196E-04
20 -0.1682755394E+03 -0.85314E-07 0.94230E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:44:42 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755394E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497670508E+02 ( -0.10709E+01/electron)
hartree energy : 0.3123513427E+03 ( 0.74369E+01/electron)
exc-corr energy : -0.4242012749E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763700309E+03 ( 0.83986E+01/ion)
kinetic (planewave) : 0.1178721310E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7267894146E+03 ( -0.17305E+02/electron)
V_nl (planewave) : -0.5659501883E+01 ( -0.13475E+00/electron)
V_Coul (planewave) : 0.6247026853E+03 ( 0.14874E+02/electron)
V_xc. (planewave) : -0.5510260488E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381572003E+01
orbital energies:
-0.2395270E+00 ( -6.518eV)
-0.2455843E+00 ( -6.683eV)
-0.2473733E+00 ( -6.731eV)
-0.2614736E+00 ( -7.115eV)
-0.2618685E+00 ( -7.126eV)
-0.2726148E+00 ( -7.418eV)
-0.2752036E+00 ( -7.489eV)
-0.2791363E+00 ( -7.596eV)
-0.2841662E+00 ( -7.733eV)
-0.2878516E+00 ( -7.833eV)
-0.2949796E+00 ( -8.027eV)
-0.3551213E+00 ( -9.663eV)
-0.3585517E+00 ( -9.757eV)
-0.3679161E+00 ( -10.012eV)
-0.3857387E+00 ( -10.497eV)
-0.4050825E+00 ( -11.023eV)
-0.4350249E+00 ( -11.838eV)
-0.4476155E+00 ( -12.180eV)
-0.4556758E+00 ( -12.400eV)
-0.4623831E+00 ( -12.582eV)
-0.4684107E+00 ( -12.746eV)
-0.4727134E+00 ( -12.863eV)
-0.4806566E+00 ( -13.079eV)
-0.4871183E+00 ( -13.255eV)
-0.4938243E+00 ( -13.438eV)
-0.5100642E+00 ( -13.880eV)
-0.5126341E+00 ( -13.950eV)
-0.5358000E+00 ( -14.580eV)
-0.5412738E+00 ( -14.729eV)
-0.6126766E+00 ( -16.672eV)
-0.6512705E+00 ( -17.722eV)
-0.6638236E+00 ( -18.064eV)
-0.6949111E+00 ( -18.910eV)
-0.7669893E+00 ( -20.871eV)
-0.7707989E+00 ( -20.975eV)
-0.8480768E+00 ( -23.078eV)
-0.9726321E+00 ( -26.467eV)
-0.9802226E+00 ( -26.673eV)
-0.9808435E+00 ( -26.690eV)
-0.1135167E+01 ( -30.890eV)
-0.1142385E+01 ( -31.086eV)
-0.1143172E+01 ( -31.108eV)
Total PSPW energy : -0.1682755394E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0155, 0.0019, 0.0304 )
spin down ( -0.0155, 0.0019, 0.0304 )
total ( -0.0155, 0.0019, 0.0304 )
ionic ( -0.0240, 0.0014, 0.0300 )
crystal ( -0.0128, -0.0212, -0.0073 )
== Crystal Dipole ==
mu = ( 0.2293, -1.9426, -3.1612 ) au
|mu| = 3.7174 au, 9.4482 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7142, -0.0434, -0.0281 ) au
|mu| = 0.7161 au, 1.8199 Debye
Translation force removed: ( 0.00002 0.00001 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000063 0.000065 0.000304 )
2 C ( -0.000314 -0.000114 -0.000022 )
3 C ( 0.000154 0.000098 0.000257 )
4 C ( -0.000162 -0.000052 -0.000071 )
5 C ( 0.000033 -0.000065 0.000110 )
6 C ( -0.000155 0.000162 -0.000081 )
7 C ( 0.000160 -0.000105 0.000133 )
8 N ( 0.000081 0.000100 0.000049 )
9 O ( -0.000152 -0.000217 -0.000170 )
10 O ( 0.000090 0.000239 -0.000231 )
11 N ( 0.000162 -0.000024 -0.000021 )
12 O ( -0.000144 0.000145 -0.000025 )
13 O ( -0.000032 -0.000063 -0.000032 )
14 N ( 0.000065 -0.000289 0.000110 )
15 O ( -0.000202 -0.000018 0.000176 )
16 O ( 0.000317 0.000127 -0.000296 )
17 H ( 0.000131 0.000146 -0.000279 )
18 H ( 0.000124 -0.000120 0.000030 )
19 H ( -0.000018 -0.000212 0.000046 )
20 H ( 0.000017 0.000019 -0.000040 )
21 H ( 0.000068 -0.000083 -0.000006 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.117128E-02
|F|/nion = 0.557750E-04
max|Fatom|= 0.451581E-03 ( 0.023eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.451509E+01
main loop : 0.142122E+02
epilogue : 0.384078E+01
total : 0.225681E+02
cputime/step: 0.346640E+00 ( 41 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.225689E+02 0.550460E+00 100.0 %
i/o time : 0.706478E+01 0.172312E+00 31.3 %
FFTs : 0.772217E+00 0.188346E-01 3.4 %
dot products : 0.191907E+01 0.468065E-01 8.5 %
geodesic : 0.154388E+01 0.376557E-01 6.8 %
ffm_dgemm : 0.235909E+00 0.575388E-02 1.0 %
fmf_dgemm : 0.133272E+01 0.325052E-01 5.9 %
m_diagonalize : 0.632309E-02 0.154222E-03 0.0 %
exchange correlation : 0.899781E+00 0.219459E-01 4.0 %
local pseudopotentials : 0.403500E-02 0.984145E-04 0.0 %
non-local pseudopotentials : 0.323716E+01 0.789551E-01 14.3 %
hartree potentials : 0.997090E-02 0.243193E-03 0.0 %
ion-ion interaction : 0.600290E-02 0.146412E-03 0.0 %
structure factors : 0.115876E+00 0.282625E-02 0.5 %
phase factors : 0.126839E-03 0.309363E-05 0.0 %
masking and packing : 0.122641E+01 0.299125E-01 5.4 %
queue fft : 0.650262E+01 0.158600E+00 28.8 %
queue fft (serial) : 0.217239E+01 0.529850E-01 9.6 %
queue fft (message passing): 0.410745E+01 0.100182E+00 18.2 %
>>> JOB COMPLETED AT Sat Nov 14 00:44:46 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -168.27553942 -8.6D-06 0.00039 0.00010 0.00336 0.00942 781.8
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 1.49129 0.00025
2 Stretch 1 17 1.07538 -0.00000
3 Stretch 1 18 1.07750 -0.00005
4 Stretch 1 19 1.08518 -0.00002
5 Stretch 2 3 1.39549 -0.00002
6 Stretch 2 7 1.39606 0.00013
7 Stretch 3 4 1.37842 0.00022
8 Stretch 3 14 1.47959 0.00019
9 Stretch 4 5 1.37521 0.00006
10 Stretch 4 20 1.07128 -0.00003
11 Stretch 5 6 1.37615 -0.00001
12 Stretch 5 11 1.47735 0.00005
13 Stretch 6 7 1.37654 0.00010
14 Stretch 6 21 1.07121 -0.00009
15 Stretch 7 8 1.48002 0.00015
16 Stretch 8 9 1.22377 -0.00021
17 Stretch 8 10 1.22484 0.00027
18 Stretch 11 12 1.22574 0.00022
19 Stretch 11 13 1.22551 0.00006
20 Stretch 14 15 1.22422 0.00019
21 Stretch 14 16 1.22525 0.00039
22 Bend 1 2 3 123.32998 -0.00009
23 Bend 1 2 7 122.35498 0.00009
24 Bend 2 1 17 111.74477 0.00005
25 Bend 2 1 18 111.01375 0.00008
26 Bend 2 1 19 109.51581 -0.00002
27 Bend 2 3 4 124.06720 -0.00003
28 Bend 2 3 14 120.65232 -0.00003
29 Bend 2 7 6 124.16302 -0.00001
30 Bend 2 7 8 120.46271 0.00025
31 Bend 3 2 7 114.13133 -0.00000
32 Bend 3 4 5 118.09236 -0.00001
33 Bend 3 4 20 121.31656 0.00001
34 Bend 3 14 15 116.32427 -0.00007
35 Bend 3 14 16 117.35699 -0.00008
36 Bend 4 3 14 115.28012 0.00006
37 Bend 4 5 6 121.44482 0.00001
38 Bend 4 5 11 119.39226 0.00005
39 Bend 5 4 20 120.59100 -0.00000
40 Bend 5 6 7 118.05324 0.00004
41 Bend 5 6 21 120.54122 -0.00001
42 Bend 5 11 12 117.01031 0.00004
43 Bend 5 11 13 117.18770 -0.00001
44 Bend 6 5 11 119.15773 -0.00006
45 Bend 6 7 8 115.37357 -0.00024
46 Bend 7 6 21 121.40509 -0.00003
47 Bend 7 8 9 116.33972 -0.00021
48 Bend 7 8 10 117.37298 0.00020
49 Bend 9 8 10 126.26358 0.00000
50 Bend 12 11 13 125.80186 -0.00003
51 Bend 15 14 16 126.29723 0.00016
52 Bend 17 1 18 108.51168 -0.00014
53 Bend 17 1 19 108.28123 -0.00000
54 Bend 18 1 19 107.64733 0.00002
55 Torsion 1 2 3 4 -176.12424 -0.00001
56 Torsion 1 2 3 14 3.64745 0.00001
57 Torsion 1 2 7 6 176.35076 -0.00002
58 Torsion 1 2 7 8 -3.32994 -0.00005
59 Torsion 2 3 4 5 -0.71943 0.00002
60 Torsion 2 3 4 20 179.17726 0.00001
61 Torsion 2 3 14 15 -126.78928 -0.00004
62 Torsion 2 3 14 16 54.79063 -0.00006
63 Torsion 2 7 6 5 0.38281 0.00002
64 Torsion 2 7 6 21 -179.37246 0.00001
65 Torsion 2 7 8 9 124.48633 0.00009
66 Torsion 2 7 8 10 -57.17329 -0.00007
67 Torsion 3 2 1 17 -24.25364 -0.00011
68 Torsion 3 2 1 18 -145.54490 -0.00002
69 Torsion 3 2 1 19 95.72397 -0.00009
70 Torsion 3 2 7 6 1.12627 -0.00003
71 Torsion 3 2 7 8 -178.55442 -0.00006
72 Torsion 3 4 5 6 2.36221 -0.00004
73 Torsion 3 4 5 11 -178.47379 -0.00002
74 Torsion 4 3 2 7 -0.95263 0.00001
75 Torsion 4 3 14 15 53.00156 -0.00003
76 Torsion 4 3 14 16 -125.41853 -0.00005
77 Torsion 4 5 6 7 -2.20333 0.00002
78 Torsion 4 5 6 21 177.55415 0.00003
79 Torsion 4 5 11 12 179.36078 -0.00000
80 Torsion 4 5 11 13 -0.51757 -0.00000
81 Torsion 5 4 3 14 179.49779 0.00001
82 Torsion 5 6 7 8 -179.92180 0.00005
83 Torsion 6 5 4 20 -177.53526 -0.00002
84 Torsion 6 5 11 12 -1.45594 0.00002
85 Torsion 6 5 11 13 178.66571 0.00001
86 Torsion 6 7 8 9 -55.22126 0.00006
87 Torsion 6 7 8 10 123.11912 -0.00010
88 Torsion 7 2 1 17 160.96366 -0.00012
89 Torsion 7 2 1 18 39.67241 -0.00004
90 Torsion 7 2 1 19 -79.05872 -0.00010
91 Torsion 7 2 3 14 178.81906 0.00003
92 Torsion 7 6 5 11 178.63076 0.00000
93 Torsion 8 7 6 21 0.32293 0.00004
94 Torsion 11 5 4 20 1.62874 -0.00000
95 Torsion 11 5 6 21 -1.61177 0.00001
96 Torsion 14 3 4 20 -0.60552 -0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 14 00:44:46 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:44:51 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682755316E+03 -0.48725E-05 0.32056E-03
20 -0.1682755435E+03 -0.20946E-06 0.52447E-06
30 -0.1682755439E+03 -0.92271E-07 0.62190E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:45:09 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755439E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497785612E+02 ( -0.10709E+01/electron)
hartree energy : 0.3123746972E+03 ( 0.74375E+01/electron)
exc-corr energy : -0.4242061734E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763943656E+03 ( 0.83997E+01/ion)
kinetic (planewave) : 0.1178742709E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7268382731E+03 ( -0.17306E+02/electron)
V_nl (planewave) : -0.5659987188E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6247493944E+03 ( 0.14875E+02/electron)
V_xc. (planewave) : -0.5510326117E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381574841E+01
orbital energies:
-0.2395065E+00 ( -6.517eV)
-0.2456161E+00 ( -6.684eV)
-0.2473431E+00 ( -6.731eV)
-0.2614809E+00 ( -7.115eV)
-0.2619122E+00 ( -7.127eV)
-0.2725782E+00 ( -7.417eV)
-0.2752098E+00 ( -7.489eV)
-0.2791566E+00 ( -7.596eV)
-0.2841526E+00 ( -7.732eV)
-0.2878392E+00 ( -7.833eV)
-0.2949715E+00 ( -8.027eV)
-0.3552205E+00 ( -9.666eV)
-0.3584787E+00 ( -9.755eV)
-0.3678997E+00 ( -10.011eV)
-0.3857645E+00 ( -10.497eV)
-0.4050139E+00 ( -11.021eV)
-0.4350285E+00 ( -11.838eV)
-0.4476076E+00 ( -12.180eV)
-0.4556905E+00 ( -12.400eV)
-0.4623830E+00 ( -12.582eV)
-0.4684243E+00 ( -12.747eV)
-0.4727379E+00 ( -12.864eV)
-0.4806789E+00 ( -13.080eV)
-0.4871466E+00 ( -13.256eV)
-0.4938577E+00 ( -13.439eV)
-0.5100702E+00 ( -13.880eV)
-0.5126558E+00 ( -13.950eV)
-0.5357945E+00 ( -14.580eV)
-0.5412920E+00 ( -14.729eV)
-0.6126609E+00 ( -16.671eV)
-0.6513060E+00 ( -17.723eV)
-0.6638971E+00 ( -18.066eV)
-0.6949653E+00 ( -18.911eV)
-0.7670765E+00 ( -20.873eV)
-0.7708326E+00 ( -20.976eV)
-0.8480901E+00 ( -23.078eV)
-0.9726752E+00 ( -26.468eV)
-0.9802507E+00 ( -26.674eV)
-0.9808013E+00 ( -26.689eV)
-0.1135189E+01 ( -30.890eV)
-0.1142524E+01 ( -31.090eV)
-0.1143149E+01 ( -31.107eV)
Total PSPW energy : -0.1682755439E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0157, 0.0022, 0.0299 )
spin down ( -0.0157, 0.0022, 0.0299 )
total ( -0.0157, 0.0022, 0.0299 )
ionic ( -0.0242, 0.0016, 0.0296 )
crystal ( -0.0124, -0.0209, -0.0081 )
== Crystal Dipole ==
mu = ( 0.2775, -1.9373, -3.1965 ) au
|mu| = 3.7481 au, 9.5261 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7126, -0.0451, -0.0265 ) au
|mu| = 0.7146 au, 1.8161 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.472576E+01
main loop : 0.180470E+02
epilogue : 0.384336E+01
total : 0.266161E+02
cputime/step: 0.340509E+00 ( 53 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.266165E+02 0.502198E+00 100.0 %
i/o time : 0.727636E+01 0.137290E+00 27.3 %
FFTs : 0.968104E+00 0.182661E-01 3.6 %
dot products : 0.239082E+01 0.451097E-01 9.0 %
geodesic : 0.196889E+01 0.371488E-01 7.4 %
ffm_dgemm : 0.299558E+00 0.565205E-02 1.1 %
fmf_dgemm : 0.170355E+01 0.321424E-01 6.4 %
m_diagonalize : 0.811790E-02 0.153168E-03 0.0 %
exchange correlation : 0.113339E+01 0.213846E-01 4.3 %
local pseudopotentials : 0.182700E-02 0.344717E-04 0.0 %
non-local pseudopotentials : 0.405309E+01 0.764735E-01 15.2 %
hartree potentials : 0.128002E-01 0.241514E-03 0.0 %
ion-ion interaction : 0.436115E-02 0.822859E-04 0.0 %
structure factors : 0.142613E+00 0.269081E-02 0.5 %
phase factors : 0.130891E-03 0.246964E-05 0.0 %
masking and packing : 0.157684E+01 0.297517E-01 5.9 %
queue fft : 0.831613E+01 0.156908E+00 31.2 %
queue fft (serial) : 0.282370E+01 0.532774E-01 10.6 %
queue fft (message passing): 0.520639E+01 0.982338E-01 19.6 %
>>> JOB COMPLETED AT Sat Nov 14 00:45:13 2015 <<<
Line search:
step= 1.00 grad=-7.0D-06 hess= 2.5D-06 energy= -168.275544 mode=downhill
new step= 1.38 predicted energy= -168.275544
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75610257 -0.08884205 0.00115153
2 C 6.0000 -1.26703341 -0.03130111 0.05293200
3 C 6.0000 -0.54278756 1.15935821 -0.02026356
4 C 6.0000 0.83360544 1.22516852 -0.05016572
5 C 6.0000 1.53978185 0.04666152 0.01081160
6 C 6.0000 0.90106494 -1.17178551 0.04944410
7 C 6.0000 -0.47537943 -1.18110485 0.07276765
8 N 7.0000 -1.10119561 -2.52131272 0.11307163
9 O 8.0000 -0.77996355 -3.29928098 -0.77574374
10 O 8.0000 -1.86411879 -2.75772930 1.04153327
11 N 7.0000 3.01635070 0.08595887 0.01634650
12 O 8.0000 3.60063877 -0.98927731 0.08425885
13 O 8.0000 3.54791961 1.18859345 -0.04498985
14 N 7.0000 -1.23830689 2.46349320 -0.07637640
15 O 8.0000 -0.92807964 3.20485100 -0.99966990
16 O 8.0000 -2.04222514 2.71240046 0.81371483
17 H 1.0000 -3.20234793 0.83841102 0.31297563
18 H 1.0000 -3.13423520 -0.88046775 0.62657201
19 H 1.0000 -3.07493192 -0.29429428 -1.01573871
20 H 1.0000 1.34472956 2.16418580 -0.11943952
21 H 1.0000 1.46552625 -2.08232499 0.05691041
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2758668009
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3610437717 0.3172325640 3.5630122819
****************************************************
* *
* 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 Sat Nov 14 00:45:13 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:45:18 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682755428E+03 -0.72114E-06 0.46558E-04
20 -0.1682755447E+03 -0.84318E-07 0.91475E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:45:32 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755447E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497830285E+02 ( -0.10709E+01/electron)
hartree energy : 0.3123836080E+03 ( 0.74377E+01/electron)
exc-corr energy : -0.4242080619E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764036584E+03 ( 0.84002E+01/ion)
kinetic (planewave) : 0.1178751153E+03 ( 0.28066E+01/electron)
V_local (planewave) : -0.7268569341E+03 ( -0.17306E+02/electron)
V_nl (planewave) : -0.5660186150E+01 ( -0.13477E+00/electron)
V_Coul (planewave) : 0.6247672160E+03 ( 0.14875E+02/electron)
V_xc. (planewave) : -0.5510351389E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381575897E+01
orbital energies:
-0.2394979E+00 ( -6.517eV)
-0.2456265E+00 ( -6.684eV)
-0.2473324E+00 ( -6.730eV)
-0.2614823E+00 ( -7.115eV)
-0.2619299E+00 ( -7.128eV)
-0.2725634E+00 ( -7.417eV)
-0.2752130E+00 ( -7.489eV)
-0.2791626E+00 ( -7.596eV)
-0.2841483E+00 ( -7.732eV)
-0.2878346E+00 ( -7.832eV)
-0.2949670E+00 ( -8.027eV)
-0.3552596E+00 ( -9.667eV)
-0.3584514E+00 ( -9.754eV)
-0.3678949E+00 ( -10.011eV)
-0.3857735E+00 ( -10.498eV)
-0.4049908E+00 ( -11.020eV)
-0.4350298E+00 ( -11.838eV)
-0.4476047E+00 ( -12.180eV)
-0.4556953E+00 ( -12.400eV)
-0.4623833E+00 ( -12.582eV)
-0.4684300E+00 ( -12.747eV)
-0.4727469E+00 ( -12.864eV)
-0.4806874E+00 ( -13.080eV)
-0.4871560E+00 ( -13.256eV)
-0.4938713E+00 ( -13.439eV)
-0.5100719E+00 ( -13.880eV)
-0.5126645E+00 ( -13.950eV)
-0.5357918E+00 ( -14.580eV)
-0.5412996E+00 ( -14.730eV)
-0.6126566E+00 ( -16.671eV)
-0.6513188E+00 ( -17.723eV)
-0.6639249E+00 ( -18.066eV)
-0.6949871E+00 ( -18.912eV)
-0.7671094E+00 ( -20.874eV)
-0.7708451E+00 ( -20.976eV)
-0.8480946E+00 ( -23.078eV)
-0.9726901E+00 ( -26.468eV)
-0.9802649E+00 ( -26.675eV)
-0.9807840E+00 ( -26.689eV)
-0.1135196E+01 ( -30.890eV)
-0.1142581E+01 ( -31.091eV)
-0.1143139E+01 ( -31.107eV)
Total PSPW energy : -0.1682755447E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0158, 0.0023, 0.0297 )
spin down ( -0.0158, 0.0023, 0.0297 )
total ( -0.0158, 0.0023, 0.0297 )
ionic ( -0.0243, 0.0017, 0.0294 )
crystal ( -0.0130, -0.0209, -0.0085 )
== Crystal Dipole ==
mu = ( 0.2342, -1.9416, -3.2111 ) au
|mu| = 3.7597 au, 9.5557 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7121, -0.0457, -0.0258 ) au
|mu| = 0.7141 au, 1.8148 Debye
Translation force removed: ( 0.00003 -0.00000 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000006 -0.000040 -0.000077 )
2 C ( -0.000273 -0.000005 -0.000022 )
3 C ( 0.000154 -0.000100 0.000297 )
4 C ( -0.000042 -0.000053 0.000025 )
5 C ( -0.000144 0.000023 0.000076 )
6 C ( -0.000184 0.000028 -0.000082 )
7 C ( 0.000334 0.000159 -0.000189 )
8 N ( -0.000165 -0.000101 -0.000270 )
9 O ( 0.000018 0.000072 0.000283 )
10 O ( 0.000190 -0.000046 0.000066 )
11 N ( 0.000098 0.000032 -0.000039 )
12 O ( 0.000067 0.000114 -0.000044 )
13 O ( -0.000099 -0.000170 0.000006 )
14 N ( -0.000023 -0.000138 -0.000029 )
15 O ( -0.000006 0.000147 -0.000104 )
16 O ( 0.000021 0.000057 0.000056 )
17 H ( 0.000095 0.000138 -0.000115 )
18 H ( 0.000058 -0.000010 0.000212 )
19 H ( -0.000036 -0.000170 0.000076 )
20 H ( -0.000005 -0.000013 -0.000021 )
21 H ( 0.000011 0.000022 0.000008 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.972673E-03
|F|/nion = 0.463177E-04
max|Fatom|= 0.415537E-03 ( 0.021eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.508546E+01
main loop : 0.140896E+02
epilogue : 0.385141E+01
total : 0.230264E+02
cputime/step: 0.343648E+00 ( 41 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.230272E+02 0.561638E+00 100.0 %
i/o time : 0.763814E+01 0.186296E+00 33.2 %
FFTs : 0.746121E+00 0.181981E-01 3.2 %
dot products : 0.191274E+01 0.466523E-01 8.3 %
geodesic : 0.154656E+01 0.377209E-01 6.7 %
ffm_dgemm : 0.235181E+00 0.573613E-02 1.0 %
fmf_dgemm : 0.134076E+01 0.327015E-01 5.8 %
m_diagonalize : 0.641917E-02 0.156565E-03 0.0 %
exchange correlation : 0.874556E+00 0.213306E-01 3.8 %
local pseudopotentials : 0.403595E-02 0.984378E-04 0.0 %
non-local pseudopotentials : 0.323410E+01 0.788806E-01 14.0 %
hartree potentials : 0.101025E-01 0.246403E-03 0.0 %
ion-ion interaction : 0.607419E-02 0.148151E-03 0.0 %
structure factors : 0.116035E+00 0.283012E-02 0.5 %
phase factors : 0.125884E-03 0.307034E-05 0.0 %
masking and packing : 0.121927E+01 0.297382E-01 5.3 %
queue fft : 0.641668E+01 0.156504E+00 27.9 %
queue fft (serial) : 0.217364E+01 0.530156E-01 9.4 %
queue fft (message passing): 0.401988E+01 0.980458E-01 17.5 %
>>> JOB COMPLETED AT Sat Nov 14 00:45:36 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -168.27554471 -5.3D-06 0.00024 0.00006 0.00260 0.00886 831.6
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 1.49108 0.00010
2 Stretch 1 17 1.07525 -0.00005
3 Stretch 1 18 1.07741 -0.00009
4 Stretch 1 19 1.08532 0.00000
5 Stretch 2 3 1.39555 -0.00001
6 Stretch 2 7 1.39612 -0.00003
7 Stretch 3 4 1.37829 0.00011
8 Stretch 3 14 1.47908 -0.00007
9 Stretch 4 5 1.37524 0.00010
10 Stretch 4 20 1.07135 0.00001
11 Stretch 5 6 1.37625 0.00011
12 Stretch 5 11 1.47710 -0.00006
13 Stretch 6 7 1.37667 0.00021
14 Stretch 6 21 1.07133 0.00002
15 Stretch 7 8 1.47967 -0.00005
16 Stretch 8 9 1.22410 0.00024
17 Stretch 8 10 1.22474 0.00007
18 Stretch 11 12 1.22562 0.00006
19 Stretch 11 13 1.22561 0.00021
20 Stretch 14 15 1.22406 -0.00017
21 Stretch 14 16 1.22495 -0.00003
22 Bend 1 2 3 123.32389 -0.00006
23 Bend 1 2 7 122.34288 -0.00005
24 Bend 2 1 17 111.78382 0.00009
25 Bend 2 1 18 111.01963 0.00006
26 Bend 2 1 19 109.46375 -0.00006
27 Bend 2 3 4 124.06475 0.00001
28 Bend 2 3 14 120.67860 -0.00005
29 Bend 2 7 6 124.13380 -0.00005
30 Bend 2 7 8 120.43151 -0.00005
31 Bend 3 2 7 114.14995 0.00011
32 Bend 3 4 5 118.09323 -0.00002
33 Bend 3 4 20 121.31068 0.00000
34 Bend 3 14 15 116.32471 -0.00004
35 Bend 3 14 16 117.40061 0.00000
36 Bend 4 3 14 115.25633 0.00004
37 Bend 4 5 6 121.44102 -0.00002
38 Bend 4 5 11 119.38501 0.00004
39 Bend 5 4 20 120.59608 0.00001
40 Bend 5 6 7 118.06617 -0.00004
41 Bend 5 6 21 120.53950 0.00002
42 Bend 5 11 12 116.96365 -0.00009
43 Bend 5 11 13 117.21347 0.00005
44 Bend 6 5 11 119.16855 -0.00001
45 Bend 6 7 8 115.43362 0.00009
46 Bend 7 6 21 121.39387 0.00001
47 Bend 7 8 9 116.41528 -0.00003
48 Bend 7 8 10 117.31949 0.00002
49 Bend 9 8 10 126.24477 0.00002
50 Bend 12 11 13 125.82276 0.00004
51 Bend 15 14 16 126.25316 0.00004
52 Bend 17 1 18 108.64002 -0.00006
53 Bend 17 1 19 108.24275 -0.00002
54 Bend 18 1 19 107.55944 -0.00001
55 Torsion 1 2 3 4 -176.16490 0.00002
56 Torsion 1 2 3 14 3.62159 0.00002
57 Torsion 1 2 7 6 176.43489 -0.00001
58 Torsion 1 2 7 8 -3.17216 0.00001
59 Torsion 2 3 4 5 -0.75751 -0.00001
60 Torsion 2 3 4 20 179.20552 -0.00001
61 Torsion 2 3 14 15 -126.78176 0.00001
62 Torsion 2 3 14 16 54.79915 -0.00004
63 Torsion 2 7 6 5 0.33656 -0.00002
64 Torsion 2 7 6 21 -179.41840 0.00001
65 Torsion 2 7 8 9 124.42658 -0.00008
66 Torsion 2 7 8 10 -57.11491 0.00008
67 Torsion 3 2 1 17 -23.96266 -0.00008
68 Torsion 3 2 1 18 -145.44952 -0.00009
69 Torsion 3 2 1 19 95.95710 -0.00008
70 Torsion 3 2 7 6 1.20493 0.00001
71 Torsion 3 2 7 8 -178.40212 0.00003
72 Torsion 3 4 5 6 2.43670 -0.00001
73 Torsion 3 4 5 11 -178.41651 -0.00000
74 Torsion 4 3 2 7 -0.98806 0.00001
75 Torsion 4 3 14 15 53.02267 0.00001
76 Torsion 4 3 14 16 -125.39642 -0.00004
77 Torsion 4 5 6 7 -2.23813 0.00002
78 Torsion 4 5 6 21 177.51902 -0.00000
79 Torsion 4 5 11 12 179.34089 -0.00001
80 Torsion 4 5 11 13 -0.54080 -0.00002
81 Torsion 5 4 3 14 179.44553 -0.00001
82 Torsion 5 6 7 8 179.96139 -0.00004
83 Torsion 6 5 4 20 -177.52660 -0.00001
84 Torsion 6 5 11 12 -1.49276 -0.00001
85 Torsion 6 5 11 13 178.62554 -0.00001
86 Torsion 6 7 8 9 -55.21326 -0.00006
87 Torsion 6 7 8 10 123.24525 0.00010
88 Torsion 7 2 1 17 161.24754 -0.00007
89 Torsion 7 2 1 18 39.76068 -0.00008
90 Torsion 7 2 1 19 -78.83270 -0.00007
91 Torsion 7 2 3 14 178.79843 0.00001
92 Torsion 7 6 5 11 178.61328 0.00002
93 Torsion 8 7 6 21 0.20642 -0.00001
94 Torsion 11 5 4 20 1.62019 -0.00001
95 Torsion 11 5 6 21 -1.62957 -0.00001
96 Torsion 14 3 4 20 -0.59144 -0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 14 00:45:36 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:45:41 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682753773E+03 -0.60282E-04 0.37639E-02
20 -0.1682755400E+03 -0.32127E-05 0.58499E-05
30 -0.1682755499E+03 -0.25144E-06 0.89267E-06
40 -0.1682755506E+03 -0.98187E-07 0.32430E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:46:08 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755506E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497895825E+02 ( -0.10709E+01/electron)
hartree energy : 0.3124306164E+03 ( 0.74388E+01/electron)
exc-corr energy : -0.4242216992E+02 ( -0.10101E+01/electron)
ion-ion energy : 0.1764508547E+03 ( 0.84024E+01/ion)
kinetic (planewave) : 0.1178807323E+03 ( 0.28067E+01/electron)
V_local (planewave) : -0.7269543345E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5661249513E+01 ( -0.13479E+00/electron)
V_Coul (planewave) : 0.6248612328E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510533929E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381563275E+01
orbital energies:
-0.2394794E+00 ( -6.517eV)
-0.2456239E+00 ( -6.684eV)
-0.2473360E+00 ( -6.730eV)
-0.2615074E+00 ( -7.116eV)
-0.2619558E+00 ( -7.128eV)
-0.2724401E+00 ( -7.414eV)
-0.2752142E+00 ( -7.489eV)
-0.2791588E+00 ( -7.596eV)
-0.2840567E+00 ( -7.730eV)
-0.2877784E+00 ( -7.831eV)
-0.2948682E+00 ( -8.024eV)
-0.3554031E+00 ( -9.671eV)
-0.3583670E+00 ( -9.752eV)
-0.3679278E+00 ( -10.012eV)
-0.3857630E+00 ( -10.497eV)
-0.4048711E+00 ( -11.017eV)
-0.4351371E+00 ( -11.841eV)
-0.4475738E+00 ( -12.179eV)
-0.4556939E+00 ( -12.400eV)
-0.4623052E+00 ( -12.580eV)
-0.4685044E+00 ( -12.749eV)
-0.4727851E+00 ( -12.865eV)
-0.4806902E+00 ( -13.080eV)
-0.4872424E+00 ( -13.259eV)
-0.4939092E+00 ( -13.440eV)
-0.5100476E+00 ( -13.879eV)
-0.5126018E+00 ( -13.949eV)
-0.5358017E+00 ( -14.580eV)
-0.5412517E+00 ( -14.728eV)
-0.6126656E+00 ( -16.672eV)
-0.6512915E+00 ( -17.723eV)
-0.6639824E+00 ( -18.068eV)
-0.6950987E+00 ( -18.915eV)
-0.7672245E+00 ( -20.877eV)
-0.7708826E+00 ( -20.977eV)
-0.8481662E+00 ( -23.080eV)
-0.9728089E+00 ( -26.472eV)
-0.9801632E+00 ( -26.672eV)
-0.9807533E+00 ( -26.688eV)
-0.1135360E+01 ( -30.895eV)
-0.1142623E+01 ( -31.093eV)
-0.1143164E+01 ( -31.107eV)
Total PSPW energy : -0.1682755506E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0152, 0.0027, 0.0292 )
spin down ( -0.0152, 0.0027, 0.0292 )
total ( -0.0152, 0.0027, 0.0292 )
ionic ( -0.0237, 0.0021, 0.0289 )
crystal ( -0.0120, -0.0184, -0.0140 )
== Crystal Dipole ==
mu = ( 0.2631, -1.7647, -3.6295 ) au
|mu| = 4.0444 au, 10.2791 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7143, -0.0478, -0.0256 ) au
|mu| = 0.7164 au, 1.8208 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.462855E+01
main loop : 0.273417E+02
epilogue : 0.383935E+01
total : 0.358096E+02
cputime/step: 0.341771E+00 ( 80 evalulations, 35 linesearches)
Time spent doing total step percent
total time : 0.358103E+02 0.447629E+00 100.0 %
i/o time : 0.717535E+01 0.896919E-01 20.0 %
FFTs : 0.148988E+01 0.186234E-01 4.2 %
dot products : 0.361635E+01 0.452044E-01 10.1 %
geodesic : 0.300608E+01 0.375761E-01 8.4 %
ffm_dgemm : 0.453997E+00 0.567496E-02 1.3 %
fmf_dgemm : 0.259394E+01 0.324243E-01 7.2 %
m_diagonalize : 0.120187E-01 0.150233E-03 0.0 %
exchange correlation : 0.173203E+01 0.216504E-01 4.8 %
local pseudopotentials : 0.183582E-02 0.229478E-04 0.0 %
non-local pseudopotentials : 0.611540E+01 0.764425E-01 17.1 %
hartree potentials : 0.191960E-01 0.239950E-03 0.1 %
ion-ion interaction : 0.545716E-02 0.682145E-04 0.0 %
structure factors : 0.214920E+00 0.268650E-02 0.6 %
phase factors : 0.128031E-03 0.160038E-05 0.0 %
masking and packing : 0.238094E+01 0.297617E-01 6.6 %
queue fft : 0.126125E+02 0.157657E+00 35.2 %
queue fft (serial) : 0.428665E+01 0.535831E-01 12.0 %
queue fft (message passing): 0.789151E+01 0.986439E-01 22.0 %
>>> JOB COMPLETED AT Sat Nov 14 00:46:12 2015 <<<
Line search:
step= 1.00 grad=-1.0D-05 hess= 4.6D-06 energy= -168.275551 mode=downhill
new step= 1.14 predicted energy= -168.275551
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75710212 -0.08912593 0.00421482
2 C 6.0000 -1.26830498 -0.03121811 0.05299033
3 C 6.0000 -0.54344966 1.15927975 -0.02146934
4 C 6.0000 0.83272309 1.22486062 -0.05223930
5 C 6.0000 1.53899185 0.04667202 0.00934369
6 C 6.0000 0.90003146 -1.17143983 0.04799768
7 C 6.0000 -0.47625524 -1.18105684 0.07142822
8 N 7.0000 -1.10039344 -2.52186671 0.10960017
9 O 8.0000 -0.77092157 -3.30289236 -0.77374626
10 O 8.0000 -1.86950026 -2.75668016 1.03302754
11 N 7.0000 3.01545233 0.08627068 0.01641056
12 O 8.0000 3.59955894 -0.98860935 0.08674843
13 O 8.0000 3.54692345 1.18865341 -0.04587988
14 N 7.0000 -1.23618702 2.46457164 -0.07534293
15 O 8.0000 -0.91925617 3.21049162 -0.99281746
16 O 8.0000 -2.04401024 2.71179243 0.81125105
17 H 1.0000 -3.20260412 0.84241838 0.30356560
18 H 1.0000 -3.13340279 -0.87439755 0.63876622
19 H 1.0000 -3.07717836 -0.30829734 -1.00956238
20 H 1.0000 1.34355265 2.16415275 -0.12059723
21 H 1.0000 1.46424168 -2.08221792 0.05641308
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.3829626644
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2855909762 0.3672917366 3.4875341379
****************************************************
* *
* 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 Sat Nov 14 00:46:12 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:46:16 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682755476E+03 -0.11803E-05 0.72450E-04
20 -0.1682755509E+03 -0.82082E-07 0.13611E-06
30 -0.1682755510E+03 -0.67954E-07 0.96383E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:46:33 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755510E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497902857E+02 ( -0.10709E+01/electron)
hartree energy : 0.3124371975E+03 ( 0.74390E+01/electron)
exc-corr energy : -0.4242236315E+02 ( -0.10101E+01/electron)
ion-ion energy : 0.1764574405E+03 ( 0.84027E+01/ion)
kinetic (planewave) : 0.1178815645E+03 ( 0.28067E+01/electron)
V_local (planewave) : -0.7269679538E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5661436566E+01 ( -0.13480E+00/electron)
V_Coul (planewave) : 0.6248743950E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510559777E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381561178E+01
orbital energies:
-0.2394737E+00 ( -6.516eV)
-0.2456305E+00 ( -6.684eV)
-0.2473343E+00 ( -6.730eV)
-0.2615144E+00 ( -7.116eV)
-0.2619558E+00 ( -7.128eV)
-0.2724215E+00 ( -7.413eV)
-0.2752133E+00 ( -7.489eV)
-0.2791647E+00 ( -7.597eV)
-0.2840388E+00 ( -7.729eV)
-0.2877659E+00 ( -7.831eV)
-0.2948532E+00 ( -8.023eV)
-0.3554201E+00 ( -9.672eV)
-0.3583558E+00 ( -9.751eV)
-0.3679323E+00 ( -10.012eV)
-0.3857640E+00 ( -10.497eV)
-0.4048531E+00 ( -11.017eV)
-0.4351503E+00 ( -11.841eV)
-0.4475699E+00 ( -12.179eV)
-0.4556970E+00 ( -12.400eV)
-0.4622915E+00 ( -12.580eV)
-0.4685138E+00 ( -12.749eV)
-0.4727905E+00 ( -12.865eV)
-0.4806896E+00 ( -13.080eV)
-0.4872601E+00 ( -13.259eV)
-0.4939130E+00 ( -13.440eV)
-0.5100461E+00 ( -13.879eV)
-0.5125912E+00 ( -13.948eV)
-0.5358037E+00 ( -14.580eV)
-0.5412420E+00 ( -14.728eV)
-0.6126669E+00 ( -16.672eV)
-0.6512886E+00 ( -17.723eV)
-0.6639904E+00 ( -18.068eV)
-0.6951135E+00 ( -18.915eV)
-0.7672391E+00 ( -20.878eV)
-0.7708893E+00 ( -20.977eV)
-0.8481764E+00 ( -23.080eV)
-0.9728323E+00 ( -26.472eV)
-0.9801415E+00 ( -26.671eV)
-0.9807479E+00 ( -26.688eV)
-0.1135389E+01 ( -30.896eV)
-0.1142622E+01 ( -31.093eV)
-0.1143167E+01 ( -31.107eV)
Total PSPW energy : -0.1682755510E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0151, 0.0027, 0.0292 )
spin down ( -0.0151, 0.0027, 0.0292 )
total ( -0.0151, 0.0027, 0.0292 )
ionic ( -0.0236, 0.0021, 0.0289 )
crystal ( -0.0118, -0.0183, -0.0142 )
== Crystal Dipole ==
mu = ( 0.2751, -1.7617, -3.6441 ) au
|mu| = 4.0569 au, 10.3111 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7145, -0.0483, -0.0254 ) au
|mu| = 0.7166 au, 1.8213 Debye
Translation force removed: ( 0.00002 -0.00003 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000025 -0.000082 -0.000436 )
2 C ( -0.000016 0.000051 -0.000112 )
3 C ( 0.000042 -0.000121 0.000368 )
4 C ( 0.000159 0.000006 0.000098 )
5 C ( -0.000096 0.000113 0.000095 )
6 C ( -0.000002 -0.000083 -0.000021 )
7 C ( 0.000383 0.000213 -0.000410 )
8 N ( 0.000073 -0.000286 -0.000189 )
9 O ( -0.000126 0.000446 0.000352 )
10 O ( -0.000197 -0.000286 0.000272 )
11 N ( -0.000100 0.000032 -0.000021 )
12 O ( 0.000266 -0.000191 -0.000030 )
13 O ( 0.000008 0.000085 -0.000024 )
14 N ( -0.000006 0.000241 -0.000208 )
15 O ( -0.000028 -0.000088 -0.000412 )
16 O ( -0.000226 -0.000041 0.000500 )
17 H ( -0.000004 0.000080 0.000003 )
18 H ( -0.000020 0.000224 0.000362 )
19 H ( 0.000010 -0.000137 0.000117 )
20 H ( -0.000003 -0.000032 -0.000086 )
21 H ( 0.000010 0.000088 -0.000059 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.155068E-02
|F|/nion = 0.738419E-04
max|Fatom|= 0.599791E-03 ( 0.031eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.454154E+01
main loop : 0.167460E+02
epilogue : 0.383103E+01
total : 0.251185E+02
cputime/step: 0.341755E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.251193E+02 0.512639E+00 100.0 %
i/o time : 0.708192E+01 0.144529E+00 28.2 %
FFTs : 0.896373E+00 0.182933E-01 3.6 %
dot products : 0.226903E+01 0.463066E-01 9.0 %
geodesic : 0.179983E+01 0.367313E-01 7.2 %
ffm_dgemm : 0.273171E+00 0.557492E-02 1.1 %
fmf_dgemm : 0.155550E+01 0.317448E-01 6.2 %
m_diagonalize : 0.733946E-02 0.149785E-03 0.0 %
exchange correlation : 0.104888E+01 0.214057E-01 4.2 %
local pseudopotentials : 0.400686E-02 0.817727E-04 0.0 %
non-local pseudopotentials : 0.384359E+01 0.784406E-01 15.3 %
hartree potentials : 0.118048E-01 0.240915E-03 0.0 %
ion-ion interaction : 0.754881E-02 0.154057E-03 0.0 %
structure factors : 0.137049E+00 0.279691E-02 0.5 %
phase factors : 0.133037E-03 0.271503E-05 0.0 %
masking and packing : 0.146275E+01 0.298520E-01 5.8 %
queue fft : 0.766960E+01 0.156522E+00 30.5 %
queue fft (serial) : 0.259400E+01 0.529388E-01 10.3 %
queue fft (message passing): 0.480889E+01 0.981405E-01 19.1 %
>>> JOB COMPLETED AT Sat Nov 14 00:46:37 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -168.27555095 -6.2D-06 0.00053 0.00012 0.00738 0.02643 892.6
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 1.49072 -0.00006
2 Stretch 1 17 1.07511 -0.00006
3 Stretch 1 18 1.07745 -0.00004
4 Stretch 1 19 1.08546 0.00005
5 Stretch 2 3 1.39580 0.00014
6 Stretch 2 7 1.39636 -0.00005
7 Stretch 3 4 1.37808 -0.00018
8 Stretch 3 14 1.47871 -0.00020
9 Stretch 4 5 1.37504 -0.00004
10 Stretch 4 20 1.07140 0.00004
11 Stretch 5 6 1.37607 -0.00000
12 Stretch 5 11 1.47701 -0.00016
13 Stretch 6 7 1.37652 -0.00002
14 Stretch 6 21 1.07141 0.00006
15 Stretch 7 8 1.47945 -0.00027
16 Stretch 8 9 1.22428 0.00053
17 Stretch 8 10 1.22449 -0.00036
18 Stretch 11 12 1.22536 -0.00031
19 Stretch 11 13 1.22539 -0.00006
20 Stretch 14 15 1.22417 -0.00023
21 Stretch 14 16 1.22464 -0.00051
22 Bend 1 2 3 123.36906 0.00009
23 Bend 1 2 7 122.33973 -0.00006
24 Bend 2 1 17 111.78195 0.00003
25 Bend 2 1 18 110.96764 0.00001
26 Bend 2 1 19 109.44470 -0.00004
27 Bend 2 3 4 124.08179 -0.00000
28 Bend 2 3 14 120.76710 0.00018
29 Bend 2 7 6 124.13551 -0.00003
30 Bend 2 7 8 120.48637 0.00004
31 Bend 3 2 7 114.10916 -0.00002
32 Bend 3 4 5 118.10890 0.00003
33 Bend 3 4 20 121.28364 -0.00002
34 Bend 3 14 15 116.35213 0.00005
35 Bend 3 14 16 117.44176 0.00011
36 Bend 4 3 14 115.15106 -0.00018
37 Bend 4 5 6 121.41564 0.00002
38 Bend 4 5 11 119.38573 -0.00002
39 Bend 5 4 20 120.60739 -0.00000
40 Bend 5 6 7 118.09417 0.00000
41 Bend 5 6 21 120.54359 0.00002
42 Bend 5 11 12 116.95327 -0.00011
43 Bend 5 11 13 117.22135 0.00007
44 Bend 6 5 11 119.19372 -0.00000
45 Bend 6 7 8 115.37690 -0.00001
46 Bend 7 6 21 121.36198 -0.00002
47 Bend 7 8 9 116.48842 0.00019
48 Bend 7 8 10 117.27293 -0.00024
49 Bend 9 8 10 126.21529 0.00005
50 Bend 12 11 13 125.82523 0.00004
51 Bend 15 14 16 126.18221 -0.00016
52 Bend 17 1 18 108.83202 0.00005
53 Bend 17 1 19 108.22877 -0.00002
54 Bend 18 1 19 107.45137 -0.00004
55 Torsion 1 2 3 4 -176.25635 -0.00000
56 Torsion 1 2 3 14 3.65716 0.00002
57 Torsion 1 2 7 6 176.56817 0.00002
58 Torsion 1 2 7 8 -3.01055 0.00001
59 Torsion 2 3 4 5 -0.76917 -0.00000
60 Torsion 2 3 4 20 179.32336 0.00001
61 Torsion 2 3 14 15 -127.34428 -0.00015
62 Torsion 2 3 14 16 54.32263 -0.00006
63 Torsion 2 7 6 5 0.27154 -0.00003
64 Torsion 2 7 6 21 -179.54604 -0.00002
65 Torsion 2 7 8 9 124.97945 0.00004
66 Torsion 2 7 8 10 -56.66787 0.00003
67 Torsion 3 2 1 17 -23.14856 -0.00005
68 Torsion 3 2 1 18 -144.84367 -0.00015
69 Torsion 3 2 1 19 96.73988 -0.00008
70 Torsion 3 2 7 6 1.32010 0.00001
71 Torsion 3 2 7 8 -178.25863 -0.00000
72 Torsion 3 4 5 6 2.50608 -0.00002
73 Torsion 3 4 5 11 -178.30664 -0.00000
74 Torsion 4 3 2 7 -1.06386 0.00001
75 Torsion 4 3 14 15 52.57658 -0.00014
76 Torsion 4 3 14 16 -125.75651 -0.00004
77 Torsion 4 5 6 7 -2.27152 0.00003
78 Torsion 4 5 6 21 177.54763 0.00002
79 Torsion 4 5 11 12 179.23914 -0.00002
80 Torsion 4 5 11 13 -0.62661 -0.00002
81 Torsion 5 4 3 14 179.31293 -0.00002
82 Torsion 5 6 7 8 179.86974 -0.00002
83 Torsion 6 5 4 20 -177.58578 -0.00003
84 Torsion 6 5 11 12 -1.55536 -0.00001
85 Torsion 6 5 11 13 178.57889 -0.00001
86 Torsion 6 7 8 9 -54.63462 0.00004
87 Torsion 6 7 8 10 123.71807 0.00002
88 Torsion 7 2 1 17 162.04621 -0.00006
89 Torsion 7 2 1 18 40.35109 -0.00016
90 Torsion 7 2 1 19 -78.06536 -0.00009
91 Torsion 7 2 3 14 178.84965 0.00003
92 Torsion 7 6 5 11 178.53968 0.00002
93 Torsion 8 7 6 21 0.05215 -0.00001
94 Torsion 11 5 4 20 1.60149 -0.00002
95 Torsion 11 5 6 21 -1.64118 0.00001
96 Torsion 14 3 4 20 -0.59454 -0.00001
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 14 00:46:37 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:46:41 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682755154E+03 -0.16276E-04 0.78609E-03
20 -0.1682755567E+03 -0.68958E-06 0.17368E-05
30 -0.1682755585E+03 -0.97856E-07 0.45738E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:47:03 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755585E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497925789E+02 ( -0.10709E+01/electron)
hartree energy : 0.3124356782E+03 ( 0.74389E+01/electron)
exc-corr energy : -0.4242247376E+02 ( -0.10101E+01/electron)
ion-ion energy : 0.1764561043E+03 ( 0.84027E+01/ion)
kinetic (planewave) : 0.1178819542E+03 ( 0.28067E+01/electron)
V_local (planewave) : -0.7269653859E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5661435468E+01 ( -0.13480E+00/electron)
V_Coul (planewave) : 0.6248713563E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510574697E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381561862E+01
orbital energies:
-0.2394716E+00 ( -6.516eV)
-0.2456282E+00 ( -6.684eV)
-0.2473232E+00 ( -6.730eV)
-0.2615399E+00 ( -7.117eV)
-0.2619563E+00 ( -7.128eV)
-0.2723963E+00 ( -7.412eV)
-0.2752206E+00 ( -7.489eV)
-0.2791635E+00 ( -7.596eV)
-0.2840087E+00 ( -7.728eV)
-0.2877429E+00 ( -7.830eV)
-0.2948427E+00 ( -8.023eV)
-0.3555646E+00 ( -9.675eV)
-0.3583036E+00 ( -9.750eV)
-0.3679716E+00 ( -10.013eV)
-0.3858116E+00 ( -10.499eV)
-0.4047693E+00 ( -11.014eV)
-0.4351871E+00 ( -11.842eV)
-0.4475793E+00 ( -12.179eV)
-0.4556945E+00 ( -12.400eV)
-0.4622996E+00 ( -12.580eV)
-0.4685077E+00 ( -12.749eV)
-0.4727988E+00 ( -12.866eV)
-0.4806915E+00 ( -13.080eV)
-0.4872691E+00 ( -13.259eV)
-0.4939161E+00 ( -13.440eV)
-0.5100322E+00 ( -13.879eV)
-0.5125894E+00 ( -13.948eV)
-0.5358175E+00 ( -14.580eV)
-0.5412363E+00 ( -14.728eV)
-0.6126562E+00 ( -16.671eV)
-0.6513230E+00 ( -17.724eV)
-0.6639913E+00 ( -18.068eV)
-0.6951290E+00 ( -18.916eV)
-0.7672335E+00 ( -20.878eV)
-0.7709196E+00 ( -20.978eV)
-0.8482119E+00 ( -23.081eV)
-0.9728338E+00 ( -26.472eV)
-0.9800276E+00 ( -26.668eV)
-0.9807666E+00 ( -26.688eV)
-0.1135419E+01 ( -30.897eV)
-0.1142471E+01 ( -31.088eV)
-0.1143313E+01 ( -31.111eV)
Total PSPW energy : -0.1682755585E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0153, 0.0027, 0.0283 )
spin down ( -0.0153, 0.0027, 0.0283 )
total ( -0.0153, 0.0027, 0.0283 )
ionic ( -0.0238, 0.0021, 0.0280 )
crystal ( -0.0123, -0.0186, -0.0126 )
== Crystal Dipole ==
mu = ( 0.2501, -1.7888, -3.4357 ) au
|mu| = 3.8815 au, 9.8653 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7130, -0.0484, -0.0245 ) au
|mu| = 0.7151 au, 1.8175 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.454711E+01
main loop : 0.212172E+02
epilogue : 0.384409E+01
total : 0.296084E+02
cputime/step: 0.342213E+00 ( 62 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.296088E+02 0.477561E+00 100.0 %
i/o time : 0.709819E+01 0.114487E+00 24.0 %
FFTs : 0.114356E+01 0.184445E-01 3.9 %
dot products : 0.280891E+01 0.453051E-01 9.5 %
geodesic : 0.232776E+01 0.375445E-01 7.9 %
ffm_dgemm : 0.355670E+00 0.573662E-02 1.2 %
fmf_dgemm : 0.200587E+01 0.323527E-01 6.8 %
m_diagonalize : 0.935195E-02 0.150838E-03 0.0 %
exchange correlation : 0.133574E+01 0.215442E-01 4.5 %
local pseudopotentials : 0.182891E-02 0.294985E-04 0.0 %
non-local pseudopotentials : 0.473433E+01 0.763602E-01 16.0 %
hartree potentials : 0.149646E-01 0.241364E-03 0.1 %
ion-ion interaction : 0.402904E-02 0.649844E-04 0.0 %
structure factors : 0.166617E+00 0.268737E-02 0.6 %
phase factors : 0.129938E-03 0.209578E-05 0.0 %
masking and packing : 0.185186E+01 0.298688E-01 6.3 %
queue fft : 0.980135E+01 0.158086E+00 33.1 %
queue fft (serial) : 0.330249E+01 0.532659E-01 11.2 %
queue fft (message passing): 0.616221E+01 0.993905E-01 20.8 %
>>> JOB COMPLETED AT Sat Nov 14 00:47:06 2015 <<<
Line search:
step= 1.00 grad=-1.0D-05 hess= 2.6D-06 energy= -168.275558 mode=downhill
new step= 1.96 predicted energy= -168.275561
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75677846 -0.08788964 0.00907595
2 C 6.0000 -1.26834878 -0.03105015 0.05105778
3 C 6.0000 -0.54300515 1.15902894 -0.02413144
4 C 6.0000 0.83314258 1.22441866 -0.05410584
5 C 6.0000 1.53924081 0.04631167 0.00890986
6 C 6.0000 0.89990027 -1.17145592 0.04657674
7 C 6.0000 -0.47618652 -1.18102116 0.06863271
8 N 7.0000 -1.10149001 -2.52191500 0.10330479
9 O 8.0000 -0.76891932 -3.30220257 -0.77815683
10 O 8.0000 -1.87450553 -2.75886123 1.02315012
11 N 7.0000 3.01593094 0.08637309 0.01889409
12 O 8.0000 3.60195123 -0.98751016 0.09141288
13 O 8.0000 3.54593706 1.18917960 -0.04332966
14 N 7.0000 -1.23643737 2.46421258 -0.07615242
15 O 8.0000 -0.92195297 3.21088194 -0.99445211
16 O 8.0000 -2.04346178 2.71037402 0.81193439
17 H 1.0000 -3.19941075 0.84998873 0.29219897
18 H 1.0000 -3.13018630 -0.86400119 0.65676532
19 H 1.0000 -3.08115767 -0.32507825 -0.99945395
20 H 1.0000 1.34438822 2.16365404 -0.11952161
21 H 1.0000 1.46425899 -2.08207680 0.05749283
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.3633949336
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3324113892 0.3555112733 3.2699285184
****************************************************
* *
* 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 Sat Nov 14 00:47:07 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:47:11 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682755221E+03 -0.15197E-04 0.73104E-03
20 -0.1682755608E+03 -0.67471E-06 0.16458E-05
30 -0.1682755626E+03 -0.81037E-07 0.59596E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:47:33 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682755626E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497945442E+02 ( -0.10709E+01/electron)
hartree energy : 0.3124342756E+03 ( 0.74389E+01/electron)
exc-corr energy : -0.4242257341E+02 ( -0.10101E+01/electron)
ion-ion energy : 0.1764548596E+03 ( 0.84026E+01/ion)
kinetic (planewave) : 0.1178823274E+03 ( 0.28067E+01/electron)
V_local (planewave) : -0.7269630084E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5661443460E+01 ( -0.13480E+00/electron)
V_Coul (planewave) : 0.6248685512E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510588127E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381562321E+01
orbital energies:
-0.2394708E+00 ( -6.516eV)
-0.2456233E+00 ( -6.684eV)
-0.2473128E+00 ( -6.730eV)
-0.2615635E+00 ( -7.118eV)
-0.2619581E+00 ( -7.128eV)
-0.2723720E+00 ( -7.412eV)
-0.2752288E+00 ( -7.489eV)
-0.2791604E+00 ( -7.596eV)
-0.2839837E+00 ( -7.728eV)
-0.2877233E+00 ( -7.829eV)
-0.2948316E+00 ( -8.023eV)
-0.3557014E+00 ( -9.679eV)
-0.3582520E+00 ( -9.749eV)
-0.3680097E+00 ( -10.014eV)
-0.3858537E+00 ( -10.500eV)
-0.4046904E+00 ( -11.012eV)
-0.4352219E+00 ( -11.843eV)
-0.4475870E+00 ( -12.180eV)
-0.4556911E+00 ( -12.400eV)
-0.4623066E+00 ( -12.580eV)
-0.4685042E+00 ( -12.749eV)
-0.4728080E+00 ( -12.866eV)
-0.4806930E+00 ( -13.080eV)
-0.4872740E+00 ( -13.260eV)
-0.4939198E+00 ( -13.440eV)
-0.5100180E+00 ( -13.878eV)
-0.5125875E+00 ( -13.948eV)
-0.5358289E+00 ( -14.581eV)
-0.5412326E+00 ( -14.728eV)
-0.6126465E+00 ( -16.671eV)
-0.6513527E+00 ( -17.724eV)
-0.6639909E+00 ( -18.068eV)
-0.6951443E+00 ( -18.916eV)
-0.7672267E+00 ( -20.877eV)
-0.7709464E+00 ( -20.979eV)
-0.8482435E+00 ( -23.082eV)
-0.9728320E+00 ( -26.472eV)
-0.9799220E+00 ( -26.665eV)
-0.9807853E+00 ( -26.689eV)
-0.1135444E+01 ( -30.897eV)
-0.1142327E+01 ( -31.085eV)
-0.1143458E+01 ( -31.115eV)
Total PSPW energy : -0.1682755626E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0155, 0.0026, 0.0274 )
spin down ( -0.0155, 0.0026, 0.0274 )
total ( -0.0155, 0.0026, 0.0274 )
ionic ( -0.0240, 0.0020, 0.0271 )
crystal ( -0.0119, -0.0210, -0.0114 )
== Crystal Dipole ==
mu = ( 0.3028, -1.9821, -3.2563 ) au
|mu| = 3.8241 au, 9.7193 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7118, -0.0484, -0.0236 ) au
|mu| = 0.7138 au, 1.8142 Debye
Translation force removed: ( 0.00003 -0.00005 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000106 -0.000295 -0.000999 )
2 C ( 0.000421 0.000058 0.000062 )
3 C ( -0.000140 0.000060 0.000505 )
4 C ( 0.000175 0.000175 0.000232 )
5 C ( 0.000015 0.000046 0.000091 )
6 C ( 0.000175 -0.000283 0.000085 )
7 C ( -0.000146 0.000186 -0.000439 )
8 N ( -0.000177 -0.000088 0.000664 )
9 O ( 0.000235 -0.000181 -0.000461 )
10 O ( -0.000253 0.000061 0.000343 )
11 N ( -0.000068 -0.000120 0.000031 )
12 O ( -0.000204 -0.000199 -0.000107 )
13 O ( 0.000158 0.000450 -0.000052 )
14 N ( -0.000135 0.000534 -0.000420 )
15 O ( -0.000004 -0.000385 0.000140 )
16 O ( 0.000123 -0.000014 0.000207 )
17 H ( -0.000174 -0.000161 0.000226 )
18 H ( -0.000139 0.000551 0.000555 )
19 H ( 0.000044 -0.000122 0.000153 )
20 H ( -0.000024 0.000012 -0.000196 )
21 H ( 0.000004 0.000042 -0.000158 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.221619E-02
|F|/nion = 0.105533E-03
max|Fatom|= 0.104745E-02 ( 0.054eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.451226E+01
main loop : 0.220055E+02
epilogue : 0.384553E+01
total : 0.303633E+02
cputime/step: 0.343836E+00 ( 64 evalulations, 28 linesearches)
Time spent doing total step percent
total time : 0.303641E+02 0.474438E+00 100.0 %
i/o time : 0.706481E+01 0.110388E+00 23.3 %
FFTs : 0.119149E+01 0.186170E-01 3.9 %
dot products : 0.298300E+01 0.466094E-01 9.8 %
geodesic : 0.242561E+01 0.379002E-01 8.0 %
ffm_dgemm : 0.374873E+00 0.585739E-02 1.2 %
fmf_dgemm : 0.208358E+01 0.325560E-01 6.9 %
m_diagonalize : 0.969408E-02 0.151470E-03 0.0 %
exchange correlation : 0.138582E+01 0.216535E-01 4.6 %
local pseudopotentials : 0.399709E-02 0.624545E-04 0.0 %
non-local pseudopotentials : 0.500017E+01 0.781277E-01 16.5 %
hartree potentials : 0.168688E-01 0.263575E-03 0.1 %
ion-ion interaction : 0.725484E-02 0.113357E-03 0.0 %
structure factors : 0.176828E+00 0.276293E-02 0.6 %
phase factors : 0.133990E-03 0.209360E-05 0.0 %
masking and packing : 0.189351E+01 0.295862E-01 6.2 %
queue fft : 0.100790E+02 0.157485E+00 33.2 %
queue fft (serial) : 0.339030E+01 0.529734E-01 11.2 %
queue fft (message passing): 0.633995E+01 0.990617E-01 20.9 %
>>> JOB COMPLETED AT Sat Nov 14 00:47:37 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -168.27556262 -1.2D-05 0.00058 0.00013 0.00872 0.03401 952.6
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 1.49011 -0.00034
2 Stretch 1 17 1.07503 0.00005
3 Stretch 1 18 1.07763 0.00004
4 Stretch 1 19 1.08564 0.00008
5 Stretch 2 3 1.39573 -0.00016
6 Stretch 2 7 1.39652 -0.00005
7 Stretch 3 4 1.37803 -0.00014
8 Stretch 3 14 1.47887 -0.00008
9 Stretch 4 5 1.37495 -0.00006
10 Stretch 4 20 1.07136 -0.00000
11 Stretch 5 6 1.37591 -0.00018
12 Stretch 5 11 1.47727 0.00008
13 Stretch 6 7 1.37630 -0.00017
14 Stretch 6 21 1.07138 0.00002
15 Stretch 7 8 1.47993 -0.00031
16 Stretch 8 9 1.22329 -0.00058
17 Stretch 8 10 1.22467 -0.00035
18 Stretch 11 12 1.22552 -0.00008
19 Stretch 11 13 1.22514 -0.00047
20 Stretch 14 15 1.22462 0.00035
21 Stretch 14 16 1.22498 -0.00006
22 Bend 1 2 3 123.37450 -0.00006
23 Bend 1 2 7 122.38101 0.00012
24 Bend 2 1 17 111.75120 -0.00010
25 Bend 2 1 18 110.89506 -0.00003
26 Bend 2 1 19 109.44861 -0.00001
27 Bend 2 3 4 124.09803 0.00002
28 Bend 2 3 14 120.71265 -0.00010
29 Bend 2 7 6 124.14088 0.00003
30 Bend 2 7 8 120.44531 -0.00003
31 Bend 3 2 7 114.08020 -0.00007
32 Bend 3 4 5 118.11157 0.00003
33 Bend 3 4 20 121.29670 -0.00000
34 Bend 3 14 15 116.36399 0.00012
35 Bend 3 14 16 117.43598 0.00003
36 Bend 4 3 14 115.18928 0.00008
37 Bend 4 5 6 121.39813 -0.00006
38 Bend 4 5 11 119.36808 -0.00002
39 Bend 5 4 20 120.59101 -0.00002
40 Bend 5 6 7 118.11130 0.00004
41 Bend 5 6 21 120.51558 -0.00000
42 Bend 5 11 12 117.04114 0.00020
43 Bend 5 11 13 117.16202 -0.00007
44 Bend 6 5 11 119.22904 0.00008
45 Bend 6 7 8 115.41232 -0.00000
46 Bend 7 6 21 121.37311 -0.00004
47 Bend 7 8 9 116.49912 0.00016
48 Bend 7 8 10 117.36096 -0.00003
49 Bend 9 8 10 126.11508 -0.00013
50 Bend 12 11 13 125.79667 -0.00013
51 Bend 15 14 16 126.17806 -0.00015
52 Bend 17 1 18 109.10849 0.00025
53 Bend 17 1 19 108.19409 -0.00003
54 Bend 18 1 19 107.30512 -0.00008
55 Torsion 1 2 3 4 -176.61024 -0.00006
56 Torsion 1 2 3 14 3.46380 -0.00001
57 Torsion 1 2 7 6 176.94687 0.00008
58 Torsion 1 2 7 8 -2.58785 0.00008
59 Torsion 2 3 4 5 -0.76069 -0.00001
60 Torsion 2 3 4 20 179.54639 0.00006
61 Torsion 2 3 14 15 -127.31164 -0.00005
62 Torsion 2 3 14 16 54.28675 -0.00012
63 Torsion 2 7 6 5 0.20611 -0.00004
64 Torsion 2 7 6 21 -179.74970 -0.00007
65 Torsion 2 7 8 9 125.16073 0.00003
66 Torsion 2 7 8 10 -56.53989 -0.00003
67 Torsion 3 2 1 17 -21.91886 0.00002
68 Torsion 3 2 1 18 -143.89595 -0.00021
69 Torsion 3 2 1 19 97.90922 -0.00008
70 Torsion 3 2 7 6 1.46157 0.00005
71 Torsion 3 2 7 8 -178.07315 0.00005
72 Torsion 3 4 5 6 2.58477 0.00003
73 Torsion 3 4 5 11 -178.21465 0.00006
74 Torsion 4 3 2 7 -1.17594 -0.00002
75 Torsion 4 3 14 15 52.75612 -0.00001
76 Torsion 4 3 14 16 -125.64550 -0.00008
77 Torsion 4 5 6 7 -2.32351 -0.00000
78 Torsion 4 5 6 21 177.63269 0.00003
79 Torsion 4 5 11 12 179.18508 -0.00007
80 Torsion 4 5 11 13 -0.67516 -0.00002
81 Torsion 5 4 3 14 179.16896 -0.00006
82 Torsion 5 6 7 8 179.76201 -0.00004
83 Torsion 6 5 4 20 -177.72005 -0.00005
84 Torsion 6 5 11 12 -1.59684 -0.00004
85 Torsion 6 5 11 13 178.54292 0.00000
86 Torsion 6 7 8 9 -54.41292 0.00003
87 Torsion 6 7 8 10 123.88646 -0.00003
88 Torsion 7 2 1 17 163.01789 -0.00001
89 Torsion 7 2 1 18 41.04080 -0.00024
90 Torsion 7 2 1 19 -77.15403 -0.00011
91 Torsion 7 2 3 14 178.89810 0.00002
92 Torsion 7 6 5 11 178.47482 -0.00003
93 Torsion 8 7 6 21 -0.19380 -0.00007
94 Torsion 11 5 4 20 1.48053 -0.00002
95 Torsion 11 5 6 21 -1.56898 0.00000
96 Torsion 14 3 4 20 -0.52396 0.00002
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Sat Nov 14 00:47:37 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:47:41 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682746846E+03 -0.33263E-03 0.16080E-01
20 -0.1682755537E+03 -0.15214E-04 0.31671E-04
30 -0.1682755971E+03 -0.10446E-05 0.23093E-05
40 -0.1682756011E+03 -0.15267E-06 0.28151E-06
50 -0.1682756014E+03 -0.88992E-07 0.10511E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:48:15 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682756014E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497341177E+02 ( -0.10708E+01/electron)
hartree energy : 0.3124052000E+03 ( 0.74382E+01/electron)
exc-corr energy : -0.4242117858E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764201331E+03 ( 0.84010E+01/ion)
kinetic (planewave) : 0.1178753180E+03 ( 0.28066E+01/electron)
V_local (planewave) : -0.7268953399E+03 ( -0.17307E+02/electron)
V_nl (planewave) : -0.5659734085E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6248103999E+03 ( 0.14876E+02/electron)
V_xc. (planewave) : -0.5510405573E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381533747E+01
orbital energies:
-0.2394864E+00 ( -6.517eV)
-0.2457249E+00 ( -6.687eV)
-0.2473385E+00 ( -6.730eV)
-0.2615785E+00 ( -7.118eV)
-0.2618938E+00 ( -7.127eV)
-0.2721911E+00 ( -7.407eV)
-0.2751517E+00 ( -7.487eV)
-0.2791909E+00 ( -7.597eV)
-0.2838520E+00 ( -7.724eV)
-0.2875875E+00 ( -7.826eV)
-0.2946403E+00 ( -8.018eV)
-0.3559387E+00 ( -9.686eV)
-0.3580535E+00 ( -9.743eV)
-0.3680247E+00 ( -10.015eV)
-0.3858847E+00 ( -10.501eV)
-0.4043322E+00 ( -11.003eV)
-0.4353580E+00 ( -11.847eV)
-0.4474986E+00 ( -12.177eV)
-0.4557025E+00 ( -12.400eV)
-0.4622245E+00 ( -12.578eV)
-0.4685422E+00 ( -12.750eV)
-0.4728214E+00 ( -12.866eV)
-0.4806510E+00 ( -13.079eV)
-0.4871952E+00 ( -13.257eV)
-0.4938491E+00 ( -13.438eV)
-0.5099930E+00 ( -13.878eV)
-0.5123515E+00 ( -13.942eV)
-0.5358487E+00 ( -14.581eV)
-0.5411286E+00 ( -14.725eV)
-0.6125577E+00 ( -16.669eV)
-0.6513211E+00 ( -17.723eV)
-0.6638800E+00 ( -18.065eV)
-0.6950945E+00 ( -18.915eV)
-0.7670781E+00 ( -20.873eV)
-0.7709021E+00 ( -20.977eV)
-0.8481932E+00 ( -23.081eV)
-0.9728088E+00 ( -26.472eV)
-0.9797775E+00 ( -26.661eV)
-0.9804252E+00 ( -26.679eV)
-0.1135282E+01 ( -30.893eV)
-0.1142002E+01 ( -31.076eV)
-0.1143350E+01 ( -31.112eV)
Total PSPW energy : -0.1682756014E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0156, 0.0028, 0.0249 )
spin down ( -0.0156, 0.0028, 0.0249 )
total ( -0.0156, 0.0028, 0.0249 )
ionic ( -0.0241, 0.0023, 0.0246 )
crystal ( -0.0117, -0.0213, -0.0147 )
== Crystal Dipole ==
mu = ( 0.3338, -2.0278, -3.3218 ) au
|mu| = 3.9061 au, 9.9278 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7079, -0.0478, -0.0212 ) au
|mu| = 0.7098 au, 1.8040 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.454546E+01
main loop : 0.338784E+02
epilogue : 0.388108E+01
total : 0.423050E+02
cputime/step: 0.342207E+00 ( 99 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.423057E+02 0.427331E+00 100.0 %
i/o time : 0.713698E+01 0.720907E-01 16.9 %
FFTs : 0.182990E+01 0.184838E-01 4.3 %
dot products : 0.456548E+01 0.461159E-01 10.8 %
geodesic : 0.380913E+01 0.384760E-01 9.0 %
ffm_dgemm : 0.559163E+00 0.564811E-02 1.3 %
fmf_dgemm : 0.319703E+01 0.322932E-01 7.6 %
m_diagonalize : 0.144846E-01 0.146309E-03 0.0 %
exchange correlation : 0.212641E+01 0.214789E-01 5.0 %
local pseudopotentials : 0.184584E-02 0.186448E-04 0.0 %
non-local pseudopotentials : 0.757350E+01 0.765000E-01 17.9 %
hartree potentials : 0.236492E-01 0.238881E-03 0.1 %
ion-ion interaction : 0.717926E-02 0.725178E-04 0.0 %
structure factors : 0.264919E+00 0.267595E-02 0.6 %
phase factors : 0.125884E-03 0.127156E-05 0.0 %
masking and packing : 0.292607E+01 0.295563E-01 6.9 %
queue fft : 0.156120E+02 0.157697E+00 36.9 %
queue fft (serial) : 0.526739E+01 0.532060E-01 12.5 %
queue fft (message passing): 0.980793E+01 0.990700E-01 23.2 %
>>> JOB COMPLETED AT Sat Nov 14 00:48:19 2015 <<<
Line search:
step= 1.00 grad=-3.3D-05 hess=-5.5D-06 energy= -168.275601 mode=negative
new step= 2.00 predicted energy= -168.275651
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75738168 -0.08635483 0.02469068
2 C 6.0000 -1.26957137 -0.02941993 0.04887409
3 C 6.0000 -0.54247675 1.16012346 -0.03005117
4 C 6.0000 0.83395167 1.22478116 -0.06072529
5 C 6.0000 1.53935692 0.04682116 0.00584043
6 C 6.0000 0.89896170 -1.17051678 0.03933776
7 C 6.0000 -0.47699949 -1.18071098 0.06043104
8 N 7.0000 -1.10454762 -2.52365863 0.08187057
9 O 8.0000 -0.74387180 -3.30627555 -0.78404460
10 O 8.0000 -1.90726853 -2.76410060 0.97694564
11 N 7.0000 3.01625993 0.08738408 0.02469071
12 O 8.0000 3.60292461 -0.98638714 0.10355959
13 O 8.0000 3.54434204 1.19145573 -0.03847977
14 N 7.0000 -1.23362151 2.46685454 -0.07392561
15 O 8.0000 -0.91077889 3.22186495 -0.98295933
16 O 8.0000 -2.04677983 2.70441311 0.81236528
17 H 1.0000 -3.19606735 0.87310649 0.22784256
18 H 1.0000 -3.12103198 -0.81073165 0.73554059
19 H 1.0000 -3.09154506 -0.41108388 -0.95619206
20 H 1.0000 1.34522668 2.16439941 -0.11964946
21 H 1.0000 1.46382778 -2.08060292 0.05414095
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.1672050671
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3578526280 0.4256626969 2.6448830907
****************************************************
* *
* 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 Sat Nov 14 00:48:19 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:48:24 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682747211E+03 -0.33296E-03 0.16137E-01
20 -0.1682755896E+03 -0.15032E-04 0.31451E-04
30 -0.1682756326E+03 -0.10464E-05 0.22989E-05
40 -0.1682756366E+03 -0.15733E-06 0.29606E-06
50 -0.1682756369E+03 -0.92048E-07 0.11056E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:48:58 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682756369E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496728330E+02 ( -0.10706E+01/electron)
hartree energy : 0.3123759922E+03 ( 0.74375E+01/electron)
exc-corr energy : -0.4241972768E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763852165E+03 ( 0.83993E+01/ion)
kinetic (planewave) : 0.1178681035E+03 ( 0.28064E+01/electron)
V_local (planewave) : -0.7268272320E+03 ( -0.17305E+02/electron)
V_nl (planewave) : -0.5657989450E+01 ( -0.13471E+00/electron)
V_Coul (planewave) : 0.6247519845E+03 ( 0.14875E+02/electron)
V_xc. (planewave) : -0.5510214981E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381505106E+01
orbital energies:
-0.2394948E+00 ( -6.517eV)
-0.2458242E+00 ( -6.689eV)
-0.2473494E+00 ( -6.731eV)
-0.2615904E+00 ( -7.118eV)
-0.2618307E+00 ( -7.125eV)
-0.2720174E+00 ( -7.402eV)
-0.2750795E+00 ( -7.485eV)
-0.2792248E+00 ( -7.598eV)
-0.2837309E+00 ( -7.721eV)
-0.2874416E+00 ( -7.822eV)
-0.2944506E+00 ( -8.012eV)
-0.3561327E+00 ( -9.691eV)
-0.3579116E+00 ( -9.739eV)
-0.3680499E+00 ( -10.015eV)
-0.3859266E+00 ( -10.502eV)
-0.4039675E+00 ( -10.993eV)
-0.4354905E+00 ( -11.850eV)
-0.4474171E+00 ( -12.175eV)
-0.4557117E+00 ( -12.401eV)
-0.4621346E+00 ( -12.575eV)
-0.4685758E+00 ( -12.751eV)
-0.4728373E+00 ( -12.867eV)
-0.4806003E+00 ( -13.078eV)
-0.4871165E+00 ( -13.255eV)
-0.4937665E+00 ( -13.436eV)
-0.5099652E+00 ( -13.877eV)
-0.5121135E+00 ( -13.935eV)
-0.5358628E+00 ( -14.582eV)
-0.5410125E+00 ( -14.722eV)
-0.6124826E+00 ( -16.667eV)
-0.6512893E+00 ( -17.723eV)
-0.6637669E+00 ( -18.062eV)
-0.6950542E+00 ( -18.914eV)
-0.7669279E+00 ( -20.869eV)
-0.7708604E+00 ( -20.976eV)
-0.8481451E+00 ( -23.079eV)
-0.9727860E+00 ( -26.471eV)
-0.9796186E+00 ( -26.657eV)
-0.9800524E+00 ( -26.669eV)
-0.1135122E+01 ( -30.888eV)
-0.1141665E+01 ( -31.067eV)
-0.1143244E+01 ( -31.110eV)
Total PSPW energy : -0.1682756369E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0158, 0.0031, 0.0223 )
spin down ( -0.0158, 0.0031, 0.0223 )
total ( -0.0158, 0.0031, 0.0223 )
ionic ( -0.0242, 0.0025, 0.0221 )
crystal ( -0.0128, -0.0198, -0.0104 )
== Crystal Dipole ==
mu = ( 0.2512, -1.9261, -2.7524 ) au
|mu| = 3.3687 au, 8.5620 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7041, -0.0474, -0.0184 ) au
|mu| = 0.7059 au, 1.7942 Debye
Translation force removed: ( 0.00001 -0.00006 -0.00009)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000042 -0.000790 -0.002122 )
2 C ( 0.001599 -0.000018 0.000002 )
3 C ( -0.000443 -0.000064 0.001086 )
4 C ( -0.000088 0.000249 0.000781 )
5 C ( 0.000115 -0.000055 -0.000068 )
6 C ( 0.000290 -0.000555 0.000639 )
7 C ( -0.001299 0.000164 -0.000379 )
8 N ( -0.001046 -0.000103 0.003069 )
9 O ( 0.000739 -0.001029 -0.001690 )
10 O ( 0.000229 0.001579 -0.000670 )
11 N ( -0.000140 -0.000251 -0.000260 )
12 O ( -0.000538 0.000651 -0.000069 )
13 O ( 0.000322 -0.000136 0.000178 )
14 N ( -0.000245 0.000419 0.000092 )
15 O ( -0.000526 -0.000569 0.000471 )
16 O ( 0.000925 0.000221 -0.000803 )
17 H ( -0.000612 -0.000474 0.000838 )
18 H ( -0.000488 0.001189 0.000957 )
19 H ( 0.000203 -0.000189 0.000361 )
20 H ( -0.000023 0.000008 -0.000401 )
21 H ( -0.000022 -0.000108 -0.000349 )
C.O.M. ( -0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.619837E-02
|F|/nion = 0.295160E-03
max|Fatom|= 0.324440E-02 ( 0.167eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.453033E+01
main loop : 0.339545E+02
epilogue : 0.385772E+01
total : 0.423426E+02
cputime/step: 0.342975E+00 ( 99 evalulations, 43 linesearches)
Time spent doing total step percent
total time : 0.423430E+02 0.427707E+00 100.0 %
i/o time : 0.709643E+01 0.716811E-01 16.8 %
FFTs : 0.180437E+01 0.182259E-01 4.3 %
dot products : 0.463858E+01 0.468544E-01 11.0 %
geodesic : 0.382844E+01 0.386711E-01 9.0 %
ffm_dgemm : 0.560349E+00 0.566009E-02 1.3 %
fmf_dgemm : 0.320597E+01 0.323835E-01 7.6 %
m_diagonalize : 0.145406E-01 0.146875E-03 0.0 %
exchange correlation : 0.211589E+01 0.213727E-01 5.0 %
local pseudopotentials : 0.402880E-02 0.406949E-04 0.0 %
non-local pseudopotentials : 0.767971E+01 0.775728E-01 18.1 %
hartree potentials : 0.233417E-01 0.235774E-03 0.1 %
ion-ion interaction : 0.101757E-01 0.102785E-03 0.0 %
structure factors : 0.270469E+00 0.273201E-02 0.6 %
phase factors : 0.129222E-03 0.130527E-05 0.0 %
masking and packing : 0.293342E+01 0.296305E-01 6.9 %
queue fft : 0.155398E+02 0.156968E+00 36.7 %
queue fft (serial) : 0.525058E+01 0.530361E-01 12.4 %
queue fft (message passing): 0.974902E+01 0.984749E-01 23.0 %
>>> JOB COMPLETED AT Sat Nov 14 00:49:02 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -168.27563694 -7.4D-05 0.00224 0.00039 0.04036 0.16259 1037.3
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 1.48910 -0.00068
2 Stretch 1 17 1.07438 0.00009
3 Stretch 1 18 1.07809 0.00006
4 Stretch 1 19 1.08593 0.00024
5 Stretch 2 3 1.39639 0.00010
6 Stretch 2 7 1.39777 0.00069
7 Stretch 3 4 1.37829 0.00005
8 Stretch 3 14 1.47890 0.00007
9 Stretch 4 5 1.37463 -0.00008
10 Stretch 4 20 1.07133 -0.00004
11 Stretch 5 6 1.37591 -0.00039
12 Stretch 5 11 1.47758 0.00021
13 Stretch 6 7 1.37616 -0.00035
14 Stretch 6 21 1.07124 -0.00010
15 Stretch 7 8 1.48249 0.00042
16 Stretch 8 9 1.22163 -0.00224
17 Stretch 8 10 1.22610 0.00113
18 Stretch 11 12 1.22612 0.00085
19 Stretch 11 13 1.22549 -0.00007
20 Stretch 14 15 1.22499 0.00085
21 Stretch 14 16 1.22604 0.00116
22 Bend 1 2 3 123.49738 -0.00022
23 Bend 1 2 7 122.35588 0.00065
24 Bend 2 1 17 111.76180 -0.00039
25 Bend 2 1 18 110.60979 -0.00015
26 Bend 2 1 19 109.48487 0.00010
27 Bend 2 3 4 124.13976 0.00002
28 Bend 2 3 14 120.73268 -0.00020
29 Bend 2 7 6 124.10516 -0.00008
30 Bend 2 7 8 120.41268 0.00046
31 Bend 3 2 7 114.00844 -0.00043
32 Bend 3 4 5 118.11151 0.00007
33 Bend 3 4 20 121.26228 -0.00002
34 Bend 3 14 15 116.32327 0.00002
35 Bend 3 14 16 117.36865 -0.00019
36 Bend 4 3 14 115.12506 0.00018
37 Bend 4 5 6 121.36597 0.00007
38 Bend 4 5 11 119.34169 0.00000
39 Bend 5 4 20 120.61980 -0.00005
40 Bend 5 6 7 118.18319 0.00035
41 Bend 5 6 21 120.43525 -0.00017
42 Bend 5 11 12 117.06693 0.00022
43 Bend 5 11 13 117.05148 -0.00033
44 Bend 6 5 11 119.28782 -0.00007
45 Bend 6 7 8 115.47878 -0.00038
46 Bend 7 6 21 121.38062 -0.00018
47 Bend 7 8 9 116.42988 -0.00004
48 Bend 7 8 10 117.73196 0.00069
49 Bend 9 8 10 125.81080 -0.00067
50 Bend 12 11 13 125.88154 0.00011
51 Bend 15 14 16 126.28543 0.00018
52 Bend 17 1 18 109.73288 0.00069
53 Bend 17 1 19 108.19175 -0.00009
54 Bend 18 1 19 106.90934 -0.00014
55 Torsion 1 2 3 4 -177.39022 -0.00015
56 Torsion 1 2 3 14 3.21379 0.00000
57 Torsion 1 2 7 6 177.81694 0.00014
58 Torsion 1 2 7 8 -1.48422 0.00013
59 Torsion 2 3 4 5 -0.78032 -0.00002
60 Torsion 2 3 4 20 -179.86419 0.00018
61 Torsion 2 3 14 15 -128.30976 -0.00023
62 Torsion 2 3 14 16 53.31136 -0.00023
63 Torsion 2 7 6 5 0.05490 -0.00002
64 Torsion 2 7 6 21 179.70366 -0.00018
65 Torsion 2 7 8 9 126.91919 0.00010
66 Torsion 2 7 8 10 -54.87174 -0.00041
67 Torsion 3 2 1 17 -16.63320 0.00015
68 Torsion 3 2 1 18 -139.21673 -0.00035
69 Torsion 3 2 1 19 103.22274 -0.00014
70 Torsion 3 2 7 6 1.95450 0.00010
71 Torsion 3 2 7 8 -177.34666 0.00009
72 Torsion 3 4 5 6 2.99030 0.00012
73 Torsion 3 4 5 11 -177.78942 0.00016
74 Torsion 4 3 2 7 -1.58161 -0.00007
75 Torsion 4 3 14 15 52.24241 -0.00009
76 Torsion 4 3 14 16 -126.13647 -0.00008
77 Torsion 4 5 6 7 -2.64947 -0.00010
78 Torsion 4 5 6 21 177.69832 0.00006
79 Torsion 4 5 11 12 179.00496 -0.00007
80 Torsion 4 5 11 13 -0.91910 -0.00011
81 Torsion 5 4 3 14 178.64623 -0.00017
82 Torsion 5 6 7 8 179.38729 -0.00001
83 Torsion 6 5 4 20 -177.91970 -0.00008
84 Torsion 6 5 11 12 -1.75839 -0.00003
85 Torsion 6 5 11 13 178.31755 -0.00008
86 Torsion 6 7 8 9 -52.43983 0.00009
87 Torsion 6 7 8 10 125.76924 -0.00042
88 Torsion 7 2 1 17 167.89998 0.00011
89 Torsion 7 2 1 18 45.31644 -0.00039
90 Torsion 7 2 1 19 -72.24409 -0.00019
91 Torsion 7 2 3 14 179.02240 0.00009
92 Torsion 7 6 5 11 178.12984 -0.00014
93 Torsion 8 7 6 21 -0.96395 -0.00017
94 Torsion 11 5 4 20 1.30058 -0.00005
95 Torsion 11 5 6 21 -1.52238 0.00003
96 Torsion 14 3 4 20 -0.43764 0.00003
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.6D-05 step=-1.5D-04
****************************************************
* *
* 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 Sat Nov 14 00:49:02 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:49:06 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682756285E+03 -0.13572E-04 0.82312E-03
20 -0.1682756645E+03 -0.74540E-06 0.13514E-05
30 -0.1682756668E+03 -0.53887E-07 0.19796E-06
40 -0.1682756668E+03 -0.42846E-07 0.32638E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:49:31 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682756668E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496442296E+02 ( -0.10706E+01/electron)
hartree energy : 0.3123278611E+03 ( 0.74364E+01/electron)
exc-corr energy : -0.4241810202E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763347308E+03 ( 0.83969E+01/ion)
kinetic (planewave) : 0.1178611184E+03 ( 0.28062E+01/electron)
V_local (planewave) : -0.7267246280E+03 ( -0.17303E+02/electron)
V_nl (planewave) : -0.5656647120E+01 ( -0.13468E+00/electron)
V_Coul (planewave) : 0.6246557223E+03 ( 0.14873E+02/electron)
V_xc. (planewave) : -0.5509998849E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381503447E+01
orbital energies:
-0.2395304E+00 ( -6.518eV)
-0.2458372E+00 ( -6.690eV)
-0.2473835E+00 ( -6.732eV)
-0.2615368E+00 ( -7.117eV)
-0.2617643E+00 ( -7.123eV)
-0.2721001E+00 ( -7.404eV)
-0.2750297E+00 ( -7.484eV)
-0.2792266E+00 ( -7.598eV)
-0.2837988E+00 ( -7.723eV)
-0.2874849E+00 ( -7.823eV)
-0.2944911E+00 ( -8.014eV)
-0.3559240E+00 ( -9.685eV)
-0.3579911E+00 ( -9.742eV)
-0.3679979E+00 ( -10.014eV)
-0.3858869E+00 ( -10.501eV)
-0.4040796E+00 ( -10.996eV)
-0.4354089E+00 ( -11.848eV)
-0.4474058E+00 ( -12.175eV)
-0.4557099E+00 ( -12.401eV)
-0.4621598E+00 ( -12.576eV)
-0.4685232E+00 ( -12.749eV)
-0.4727909E+00 ( -12.865eV)
-0.4805766E+00 ( -13.077eV)
-0.4870352E+00 ( -13.253eV)
-0.4936934E+00 ( -13.434eV)
-0.5099861E+00 ( -13.878eV)
-0.5120824E+00 ( -13.935eV)
-0.5358373E+00 ( -14.581eV)
-0.5410093E+00 ( -14.722eV)
-0.6124529E+00 ( -16.666eV)
-0.6512466E+00 ( -17.721eV)
-0.6636422E+00 ( -18.059eV)
-0.6949109E+00 ( -18.910eV)
-0.7667593E+00 ( -20.865eV)
-0.7707617E+00 ( -20.974eV)
-0.8480296E+00 ( -23.076eV)
-0.9727067E+00 ( -26.469eV)
-0.9797692E+00 ( -26.661eV)
-0.9799880E+00 ( -26.667eV)
-0.1134968E+01 ( -30.884eV)
-0.1141721E+01 ( -31.068eV)
-0.1142974E+01 ( -31.102eV)
Total PSPW energy : -0.1682756668E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0160, 0.0032, 0.0226 )
spin down ( -0.0160, 0.0032, 0.0226 )
total ( -0.0160, 0.0032, 0.0226 )
ionic ( -0.0244, 0.0027, 0.0224 )
crystal ( -0.0133, -0.0195, -0.0122 )
== Crystal Dipole ==
mu = ( 0.2234, -1.9080, -2.9235 ) au
|mu| = 3.4982 au, 8.8910 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7038, -0.0470, -0.0179 ) au
|mu| = 0.7056 au, 1.7932 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.473263E+01
main loop : 0.242683E+02
epilogue : 0.386670E+01
total : 0.328676E+02
cputime/step: 0.341807E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.328688E+02 0.462940E+00 100.0 %
i/o time : 0.730417E+01 0.102876E+00 22.2 %
FFTs : 0.130705E+01 0.184091E-01 4.0 %
dot products : 0.320457E+01 0.451347E-01 9.7 %
geodesic : 0.266093E+01 0.374779E-01 8.1 %
ffm_dgemm : 0.403988E+00 0.568997E-02 1.2 %
fmf_dgemm : 0.229835E+01 0.323711E-01 7.0 %
m_diagonalize : 0.107324E-01 0.151160E-03 0.0 %
exchange correlation : 0.152416E+01 0.214670E-01 4.6 %
local pseudopotentials : 0.186396E-02 0.262529E-04 0.0 %
non-local pseudopotentials : 0.543087E+01 0.764911E-01 16.5 %
hartree potentials : 0.170028E-01 0.239476E-03 0.1 %
ion-ion interaction : 0.565982E-02 0.797158E-04 0.0 %
structure factors : 0.190607E+00 0.268461E-02 0.6 %
phase factors : 0.134944E-03 0.190062E-05 0.0 %
masking and packing : 0.214010E+01 0.301423E-01 6.5 %
queue fft : 0.112192E+02 0.158017E+00 34.1 %
queue fft (serial) : 0.379151E+01 0.534015E-01 11.5 %
queue fft (message passing): 0.704256E+01 0.991910E-01 21.4 %
>>> JOB COMPLETED AT Sat Nov 14 00:49:35 2015 <<<
Line search:
step= 1.00 grad=-3.5D-05 hess= 4.7D-06 energy= -168.275667 mode=downhill
new step= 3.70 predicted energy= -168.275701
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.75664106 -0.09041028 0.01558183
2 C 6.0000 -1.26730578 -0.02876912 0.05053102
3 C 6.0000 -0.54140274 1.16185262 -0.02314378
4 C 6.0000 0.83568753 1.22683297 -0.05143638
5 C 6.0000 1.54037189 0.04783524 0.01018551
6 C 6.0000 0.90111848 -1.17126476 0.03939617
7 C 6.0000 -0.47509759 -1.18028006 0.06244439
8 N 7.0000 -1.10769485 -2.52307624 0.08707913
9 O 8.0000 -0.75319539 -3.30186399 -0.78666717
10 O 8.0000 -1.90741757 -2.76231317 0.98616444
11 N 7.0000 3.01736106 0.08770143 0.02362855
12 O 8.0000 3.60129683 -0.98851307 0.09037623
13 O 8.0000 3.54756665 1.19244506 -0.03236501
14 N 7.0000 -1.23508588 2.46804928 -0.07371946
15 O 8.0000 -0.92090660 3.21246165 -0.99290634
16 O 8.0000 -2.03959381 2.71101117 0.81959949
17 H 1.0000 -3.19985038 0.86671602 0.22150818
18 H 1.0000 -3.12326315 -0.80418945 0.73595002
19 H 1.0000 -3.08709357 -0.41846889 -0.96420525
20 H 1.0000 1.34698011 2.16612717 -0.11399194
21 H 1.0000 1.46707529 -2.08052238 0.04609296
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1100.7939631990
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4378571603 0.4894100882 2.7953529471
****************************************************
* *
* 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 Sat Nov 14 00:49:35 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:49:39 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682754111E+03 -0.98866E-04 0.60184E-02
20 -0.1682756733E+03 -0.55023E-05 0.99887E-05
30 -0.1682756907E+03 -0.45501E-06 0.16513E-05
40 -0.1682756926E+03 -0.79229E-07 0.16140E-06
50 -0.1682756926E+03 -0.66482E-07 0.88329E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:50:11 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682756926E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4495699588E+02 ( -0.10704E+01/electron)
hartree energy : 0.3121987285E+03 ( 0.74333E+01/electron)
exc-corr energy : -0.4241367727E+02 ( -0.10098E+01/electron)
ion-ion energy : 0.1761996021E+03 ( 0.83905E+01/ion)
kinetic (planewave) : 0.1178420940E+03 ( 0.28058E+01/electron)
V_local (planewave) : -0.7264495804E+03 ( -0.17296E+02/electron)
V_nl (planewave) : -0.5652859566E+01 ( -0.13459E+00/electron)
V_Coul (planewave) : 0.6243974570E+03 ( 0.14867E+02/electron)
V_xc. (planewave) : -0.5509410690E+02 ( -0.13118E+01/electron)
Virial Coefficient : -0.1381502011E+01
orbital energies:
-0.2396354E+00 ( -6.521eV)
-0.2458579E+00 ( -6.690eV)
-0.2474821E+00 ( -6.734eV)
-0.2613761E+00 ( -7.112eV)
-0.2616282E+00 ( -7.119eV)
-0.2723137E+00 ( -7.410eV)
-0.2749123E+00 ( -7.481eV)
-0.2792223E+00 ( -7.598eV)
-0.2840125E+00 ( -7.728eV)
-0.2876315E+00 ( -7.827eV)
-0.2946086E+00 ( -8.017eV)
-0.3552728E+00 ( -9.668eV)
-0.3582474E+00 ( -9.748eV)
-0.3678384E+00 ( -10.009eV)
-0.3857594E+00 ( -10.497eV)
-0.4043748E+00 ( -11.004eV)
-0.4351921E+00 ( -11.842eV)
-0.4473589E+00 ( -12.173eV)
-0.4557040E+00 ( -12.400eV)
-0.4622422E+00 ( -12.578eV)
-0.4684078E+00 ( -12.746eV)
-0.4726716E+00 ( -12.862eV)
-0.4805199E+00 ( -13.076eV)
-0.4868053E+00 ( -13.247eV)
-0.4935110E+00 ( -13.429eV)
-0.5100439E+00 ( -13.879eV)
-0.5120099E+00 ( -13.933eV)
-0.5357713E+00 ( -14.579eV)
-0.5410181E+00 ( -14.722eV)
-0.6123608E+00 ( -16.663eV)
-0.6511198E+00 ( -17.718eV)
-0.6633110E+00 ( -18.050eV)
-0.6945180E+00 ( -18.899eV)
-0.7663136E+00 ( -20.853eV)
-0.7704817E+00 ( -20.966eV)
-0.8477054E+00 ( -23.067eV)
-0.9724795E+00 ( -26.463eV)
-0.9798007E+00 ( -26.662eV)
-0.9802540E+00 ( -26.674eV)
-0.1134542E+01 ( -30.873eV)
-0.1141926E+01 ( -31.074eV)
-0.1142256E+01 ( -31.083eV)
Total PSPW energy : -0.1682756926E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0166, 0.0036, 0.0234 )
spin down ( -0.0166, 0.0036, 0.0234 )
total ( -0.0166, 0.0036, 0.0234 )
ionic ( -0.0250, 0.0031, 0.0232 )
crystal ( -0.0161, -0.0211, -0.0116 )
== Crystal Dipole ==
mu = ( 0.0402, -2.0721, -2.9324 ) au
|mu| = 3.5909 au, 9.1265 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7032, -0.0443, -0.0162 ) au
|mu| = 0.7048 au, 1.7912 Debye
Translation force removed: ( -0.00000 -0.00002 -0.00003)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000485 0.000497 0.000308 )
2 C ( 0.000853 -0.000263 -0.000349 )
3 C ( -0.000321 -0.000349 0.000629 )
4 C ( -0.000724 -0.000199 0.000360 )
5 C ( 0.000127 -0.000128 -0.000247 )
6 C ( -0.000177 0.000287 0.000581 )
7 C ( -0.001601 -0.000330 0.000240 )
8 N ( -0.000509 0.000398 0.001814 )
9 O ( -0.000145 -0.000874 -0.000150 )
10 O ( 0.001623 0.001083 -0.002169 )
11 N ( 0.000075 0.000261 -0.000473 )
12 O ( 0.000036 0.001210 0.000034 )
13 O ( -0.000318 -0.001467 0.000217 )
14 N ( -0.000125 -0.001381 0.001372 )
15 O ( -0.000678 0.000517 0.000222 )
16 O ( 0.001004 0.000557 -0.001652 )
17 H ( -0.000216 0.000058 -0.000221 )
18 H ( -0.000170 0.000225 0.000073 )
19 H ( 0.000101 -0.000488 0.000155 )
20 H ( 0.000094 -0.000022 -0.000174 )
21 H ( -0.000047 -0.000261 -0.000164 )
C.O.M. ( -0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.569210E-02
|F|/nion = 0.271052E-03
max|Fatom|= 0.291779E-02 ( 0.150eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.459566E+01
main loop : 0.321582E+02
epilogue : 0.385181E+01
total : 0.406057E+02
cputime/step: 0.342109E+00 ( 94 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.406065E+02 0.431984E+00 100.0 %
i/o time : 0.715816E+01 0.761506E-01 17.6 %
FFTs : 0.172499E+01 0.183509E-01 4.2 %
dot products : 0.431069E+01 0.458584E-01 10.6 %
geodesic : 0.353017E+01 0.375550E-01 8.7 %
ffm_dgemm : 0.531745E+00 0.565686E-02 1.3 %
fmf_dgemm : 0.304191E+01 0.323608E-01 7.5 %
m_diagonalize : 0.141637E-01 0.150678E-03 0.0 %
exchange correlation : 0.201854E+01 0.214738E-01 5.0 %
local pseudopotentials : 0.401020E-02 0.426617E-04 0.0 %
non-local pseudopotentials : 0.730595E+01 0.777229E-01 18.0 %
hartree potentials : 0.225334E-01 0.239717E-03 0.1 %
ion-ion interaction : 0.983810E-02 0.104661E-03 0.0 %
structure factors : 0.258391E+00 0.274884E-02 0.6 %
phase factors : 0.136851E-03 0.145586E-05 0.0 %
masking and packing : 0.278367E+01 0.296136E-01 6.9 %
queue fft : 0.147661E+02 0.157086E+00 36.4 %
queue fft (serial) : 0.498255E+01 0.530059E-01 12.3 %
queue fft (message passing): 0.927199E+01 0.986382E-01 22.8 %
>>> JOB COMPLETED AT Sat Nov 14 00:50:15 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -168.27569265 -5.6D-05 0.00294 0.00047 0.00950 0.02489 1110.9
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 1.49102 0.00034
2 Stretch 1 17 1.07468 -0.00010
3 Stretch 1 18 1.07834 0.00009
4 Stretch 1 19 1.08481 0.00001
5 Stretch 2 3 1.39640 0.00071
6 Stretch 2 7 1.39775 0.00054
7 Stretch 3 4 1.37891 0.00060
8 Stretch 3 14 1.47983 0.00032
9 Stretch 4 5 1.37492 0.00026
10 Stretch 4 20 1.07126 -0.00008
11 Stretch 5 6 1.37685 0.00016
12 Stretch 5 11 1.47759 0.00012
13 Stretch 6 7 1.37644 0.00009
14 Stretch 6 21 1.07103 -0.00018
15 Stretch 7 8 1.48455 0.00110
16 Stretch 8 9 1.22295 -0.00066
17 Stretch 8 10 1.22684 0.00294
18 Stretch 11 12 1.22624 0.00107
19 Stretch 11 13 1.22667 0.00141
20 Stretch 14 15 1.22383 0.00001
21 Stretch 14 16 1.22649 0.00175
22 Bend 1 2 3 123.59114 0.00029
23 Bend 1 2 7 122.15920 -0.00004
24 Bend 2 1 17 111.75476 -0.00015
25 Bend 2 1 18 110.56739 -0.00011
26 Bend 2 1 19 109.75188 0.00015
27 Bend 2 3 4 124.08435 -0.00014
28 Bend 2 3 14 120.71153 -0.00004
29 Bend 2 7 6 124.13485 0.00010
30 Bend 2 7 8 120.25132 -0.00014
31 Bend 3 2 7 114.09469 -0.00025
32 Bend 3 4 5 118.06808 -0.00010
33 Bend 3 4 20 121.27633 0.00000
34 Bend 3 14 15 116.24587 -0.00032
35 Bend 3 14 16 117.22185 -0.00045
36 Bend 4 3 14 115.20398 0.00018
37 Bend 4 5 6 121.48315 0.00018
38 Bend 4 5 11 119.31367 0.00021
39 Bend 5 4 20 120.65473 0.00010
40 Bend 5 6 7 118.05819 0.00020
41 Bend 5 6 21 120.42992 -0.00016
42 Bend 5 11 12 116.92484 -0.00039
43 Bend 5 11 13 117.12550 -0.00002
44 Bend 6 5 11 119.19586 -0.00039
45 Bend 6 7 8 115.61069 0.00004
46 Bend 7 6 21 121.51174 -0.00004
47 Bend 7 8 9 116.14390 -0.00062
48 Bend 7 8 10 117.79512 0.00056
49 Bend 9 8 10 126.04073 0.00006
50 Bend 12 11 13 125.94965 0.00041
51 Bend 15 14 16 126.50867 0.00077
52 Bend 17 1 18 108.74149 0.00008
53 Bend 17 1 19 108.46782 -0.00003
54 Bend 18 1 19 107.43486 0.00007
55 Torsion 1 2 3 4 -176.99946 -0.00005
56 Torsion 1 2 3 14 3.14490 0.00002
57 Torsion 1 2 7 6 177.23010 0.00003
58 Torsion 1 2 7 8 -2.09541 -0.00002
59 Torsion 2 3 4 5 -0.68377 0.00002
60 Torsion 2 3 4 20 179.65340 0.00009
61 Torsion 2 3 14 15 -127.16641 -0.00010
62 Torsion 2 3 14 16 54.48460 -0.00006
63 Torsion 2 7 6 5 0.37444 0.00007
64 Torsion 2 7 6 21 -179.76793 -0.00009
65 Torsion 2 7 8 9 126.46200 -0.00002
66 Torsion 2 7 8 10 -55.07494 -0.00020
67 Torsion 3 2 1 17 -16.98489 -0.00017
68 Torsion 3 2 1 18 -138.26513 -0.00009
69 Torsion 3 2 1 19 103.39123 -0.00020
70 Torsion 3 2 7 6 1.60431 0.00001
71 Torsion 3 2 7 8 -177.72121 -0.00004
72 Torsion 3 4 5 6 2.85264 0.00007
73 Torsion 3 4 5 11 -178.13960 0.00007
74 Torsion 4 3 2 7 -1.44504 -0.00005
75 Torsion 4 3 14 15 52.96573 -0.00004
76 Torsion 4 3 14 16 -125.38326 -0.00000
77 Torsion 4 5 6 7 -2.70724 -0.00012
78 Torsion 4 5 6 21 177.43353 0.00003
79 Torsion 4 5 11 12 179.41834 0.00005
80 Torsion 4 5 11 13 -0.55406 -0.00009
81 Torsion 5 4 3 14 179.17906 -0.00005
82 Torsion 5 6 7 8 179.72833 0.00011
83 Torsion 6 5 4 20 -177.48234 -0.00001
84 Torsion 6 5 11 12 -1.55098 0.00005
85 Torsion 6 5 11 13 178.47662 -0.00008
86 Torsion 6 7 8 9 -52.91889 -0.00006
87 Torsion 6 7 8 10 125.54417 -0.00025
88 Torsion 7 2 1 17 167.80963 -0.00017
89 Torsion 7 2 1 18 46.52940 -0.00009
90 Torsion 7 2 1 19 -71.81425 -0.00020
91 Torsion 7 2 3 14 178.69932 0.00002
92 Torsion 7 6 5 11 178.28385 -0.00012
93 Torsion 8 7 6 21 -0.41405 -0.00004
94 Torsion 11 5 4 20 1.52542 -0.00001
95 Torsion 11 5 6 21 -1.57538 0.00003
96 Torsion 14 3 4 20 -0.48377 0.00003
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.5D-05 step=-3.0D-04
****************************************************
* *
* 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 Sat Nov 14 00:50:15 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:50:20 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682756848E+03 -0.14346E-04 0.80455E-03
20 -0.1682757198E+03 -0.57682E-06 0.16329E-05
30 -0.1682757214E+03 -0.89937E-07 0.50392E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:50:41 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757214E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496568846E+02 ( -0.10706E+01/electron)
hartree energy : 0.3122717419E+03 ( 0.74350E+01/electron)
exc-corr energy : -0.4241737376E+02 ( -0.10099E+01/electron)
ion-ion energy : 0.1762800948E+03 ( 0.83943E+01/ion)
kinetic (planewave) : 0.1178595195E+03 ( 0.28062E+01/electron)
V_local (planewave) : -0.7266126224E+03 ( -0.17300E+02/electron)
V_nl (planewave) : -0.5657081517E+01 ( -0.13469E+00/electron)
V_Coul (planewave) : 0.6245434838E+03 ( 0.14870E+02/electron)
V_xc. (planewave) : -0.5509898789E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381519360E+01
orbital energies:
-0.2395357E+00 ( -6.518eV)
-0.2456500E+00 ( -6.685eV)
-0.2474035E+00 ( -6.732eV)
-0.2614698E+00 ( -7.115eV)
-0.2618269E+00 ( -7.125eV)
-0.2723352E+00 ( -7.411eV)
-0.2750674E+00 ( -7.485eV)
-0.2791344E+00 ( -7.596eV)
-0.2840112E+00 ( -7.728eV)
-0.2876053E+00 ( -7.826eV)
-0.2946144E+00 ( -8.017eV)
-0.3553096E+00 ( -9.669eV)
-0.3583523E+00 ( -9.751eV)
-0.3679112E+00 ( -10.011eV)
-0.3857769E+00 ( -10.498eV)
-0.4045363E+00 ( -11.008eV)
-0.4352585E+00 ( -11.844eV)
-0.4474822E+00 ( -12.177eV)
-0.4556739E+00 ( -12.400eV)
-0.4622375E+00 ( -12.578eV)
-0.4684473E+00 ( -12.747eV)
-0.4727680E+00 ( -12.865eV)
-0.4806455E+00 ( -13.079eV)
-0.4870216E+00 ( -13.253eV)
-0.4936597E+00 ( -13.433eV)
-0.5099688E+00 ( -13.877eV)
-0.5121864E+00 ( -13.937eV)
-0.5357174E+00 ( -14.578eV)
-0.5410962E+00 ( -14.724eV)
-0.6124957E+00 ( -16.667eV)
-0.6511925E+00 ( -17.720eV)
-0.6635796E+00 ( -18.057eV)
-0.6947650E+00 ( -18.906eV)
-0.7666516E+00 ( -20.862eV)
-0.7706852E+00 ( -20.972eV)
-0.8479290E+00 ( -23.074eV)
-0.9725764E+00 ( -26.465eV)
-0.9800662E+00 ( -26.669eV)
-0.9802144E+00 ( -26.673eV)
-0.1135002E+01 ( -30.885eV)
-0.1142180E+01 ( -31.081eV)
-0.1142802E+01 ( -31.097eV)
Total PSPW energy : -0.1682757214E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0162, 0.0033, 0.0235 )
spin down ( -0.0162, 0.0033, 0.0235 )
total ( -0.0162, 0.0033, 0.0235 )
ionic ( -0.0246, 0.0028, 0.0233 )
crystal ( -0.0148, -0.0214, -0.0113 )
== Crystal Dipole ==
mu = ( 0.1148, -2.0826, -2.9222 ) au
|mu| = 3.5902 au, 9.1247 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7082, -0.0482, -0.0121 ) au
|mu| = 0.7099 au, 1.8043 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.456507E+01
main loop : 0.208886E+02
epilogue : 0.384402E+01
total : 0.292977E+02
cputime/step: 0.342436E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.292985E+02 0.480303E+00 100.0 %
i/o time : 0.711911E+01 0.116707E+00 24.3 %
FFTs : 0.113963E+01 0.186824E-01 3.9 %
dot products : 0.276152E+01 0.452708E-01 9.4 %
geodesic : 0.231296E+01 0.379174E-01 7.9 %
ffm_dgemm : 0.350448E+00 0.574506E-02 1.2 %
fmf_dgemm : 0.199731E+01 0.327428E-01 6.8 %
m_diagonalize : 0.950358E-02 0.155796E-03 0.0 %
exchange correlation : 0.132746E+01 0.217616E-01 4.5 %
local pseudopotentials : 0.183892E-02 0.301463E-04 0.0 %
non-local pseudopotentials : 0.465435E+01 0.763007E-01 15.9 %
hartree potentials : 0.148721E-01 0.243804E-03 0.1 %
ion-ion interaction : 0.417781E-02 0.684887E-04 0.0 %
structure factors : 0.162960E+00 0.267147E-02 0.6 %
phase factors : 0.133990E-03 0.219656E-05 0.0 %
masking and packing : 0.181042E+01 0.296790E-01 6.2 %
queue fft : 0.960328E+01 0.157431E+00 32.8 %
queue fft (serial) : 0.324585E+01 0.532107E-01 11.1 %
queue fft (message passing): 0.602480E+01 0.987673E-01 20.6 %
>>> JOB COMPLETED AT Sat Nov 14 00:50:45 2015 <<<
Line search:
step= 1.00 grad=-4.5D-05 hess= 1.6D-05 energy= -168.275721 mode=downhill
new step= 1.38 predicted energy= -168.275724
--------
Step 17
--------
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 -2.75635622 -0.08756278 0.01513753
2 C 6.0000 -1.26718150 -0.02990415 0.05290224
3 C 6.0000 -0.54199945 1.16014904 -0.02024720
4 C 6.0000 0.83458241 1.22491923 -0.04946142
5 C 6.0000 1.53964148 0.04624981 0.01147561
6 C 6.0000 0.90016801 -1.17274467 0.04110456
7 C 6.0000 -0.47620180 -1.18188075 0.06451636
8 N 7.0000 -1.10547688 -2.52467608 0.08707079
9 O 8.0000 -0.75221003 -3.30434843 -0.78736497
10 O 8.0000 -1.90268574 -2.76288693 0.98552166
11 N 7.0000 3.01629110 0.08865882 0.02232444
12 O 8.0000 3.60484495 -0.98444755 0.08791235
13 O 8.0000 3.54413834 1.19341543 -0.03258770
14 N 7.0000 -1.23482595 2.46606571 -0.07252131
15 O 8.0000 -0.92302338 3.20955987 -0.99369977
16 O 8.0000 -2.03766149 2.71457950 0.81930968
17 H 1.0000 -3.19902411 0.87029518 0.21971147
18 H 1.0000 -3.12762056 -0.80005912 0.73414274
19 H 1.0000 -3.08417476 -0.41544670 -0.96562582
20 H 1.0000 1.34608110 2.16405528 -0.11456808
21 H 1.0000 1.46560395 -2.08262953 0.04504941
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.0271489740
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3856509350 0.4325278657 2.8386014341
****************************************************
* *
* 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 Sat Nov 14 00:50:45 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:50:49 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757188E+03 -0.20384E-05 0.11337E-03
20 -0.1682757240E+03 -0.10617E-06 0.25838E-06
30 -0.1682757241E+03 -0.82314E-07 0.51606E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:51:06 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757241E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496887916E+02 ( -0.10707E+01/electron)
hartree energy : 0.3122994472E+03 ( 0.74357E+01/electron)
exc-corr energy : -0.4241875867E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763105433E+03 ( 0.83957E+01/ion)
kinetic (planewave) : 0.1178660204E+03 ( 0.28063E+01/electron)
V_local (planewave) : -0.7266743345E+03 ( -0.17302E+02/electron)
V_nl (planewave) : -0.5658641836E+01 ( -0.13473E+00/electron)
V_Coul (planewave) : 0.6245988944E+03 ( 0.14871E+02/electron)
V_xc. (planewave) : -0.5510081774E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381525388E+01
orbital energies:
-0.2394957E+00 ( -6.517eV)
-0.2455763E+00 ( -6.683eV)
-0.2473725E+00 ( -6.731eV)
-0.2615066E+00 ( -7.116eV)
-0.2619021E+00 ( -7.127eV)
-0.2723415E+00 ( -7.411eV)
-0.2751262E+00 ( -7.487eV)
-0.2791068E+00 ( -7.595eV)
-0.2840082E+00 ( -7.728eV)
-0.2875955E+00 ( -7.826eV)
-0.2946151E+00 ( -8.017eV)
-0.3553199E+00 ( -9.669eV)
-0.3583883E+00 ( -9.752eV)
-0.3679342E+00 ( -10.012eV)
-0.3857803E+00 ( -10.498eV)
-0.4045919E+00 ( -11.010eV)
-0.4352817E+00 ( -11.845eV)
-0.4475261E+00 ( -12.178eV)
-0.4556656E+00 ( -12.399eV)
-0.4622340E+00 ( -12.578eV)
-0.4684614E+00 ( -12.748eV)
-0.4728030E+00 ( -12.866eV)
-0.4806910E+00 ( -13.080eV)
-0.4871065E+00 ( -13.255eV)
-0.4937146E+00 ( -13.435eV)
-0.5099419E+00 ( -13.876eV)
-0.5122509E+00 ( -13.939eV)
-0.5356975E+00 ( -14.577eV)
-0.5411241E+00 ( -14.725eV)
-0.6125432E+00 ( -16.668eV)
-0.6512169E+00 ( -17.721eV)
-0.6636801E+00 ( -18.060eV)
-0.6948542E+00 ( -18.908eV)
-0.7667764E+00 ( -20.865eV)
-0.7707600E+00 ( -20.974eV)
-0.8480101E+00 ( -23.076eV)
-0.9726177E+00 ( -26.466eV)
-0.9800080E+00 ( -26.668eV)
-0.9803508E+00 ( -26.677eV)
-0.1135180E+01 ( -30.890eV)
-0.1142280E+01 ( -31.083eV)
-0.1143003E+01 ( -31.103eV)
Total PSPW energy : -0.1682757241E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0160, 0.0033, 0.0235 )
spin down ( -0.0160, 0.0033, 0.0235 )
total ( -0.0160, 0.0033, 0.0235 )
ionic ( -0.0245, 0.0027, 0.0234 )
crystal ( -0.0153, -0.0202, -0.0125 )
== Crystal Dipole ==
mu = ( 0.0600, -1.9731, -3.0232 ) au
|mu| = 3.6106 au, 9.1766 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7100, -0.0495, -0.0103 ) au
|mu| = 0.7118 au, 1.8092 Debye
Translation force removed: ( -0.00005 -0.00003 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000291 0.000166 0.000181 )
2 C ( 0.000129 -0.000298 -0.000308 )
3 C ( 0.000074 -0.000069 0.000500 )
4 C ( -0.000241 0.000047 0.000194 )
5 C ( 0.000019 -0.000249 -0.000290 )
6 C ( 0.000177 0.000281 0.000365 )
7 C ( -0.000311 -0.000224 -0.000356 )
8 N ( 0.000239 0.000327 0.000199 )
9 O ( -0.000012 -0.000201 0.000088 )
10 O ( -0.000307 0.000385 -0.000255 )
11 N ( 0.000286 -0.000019 -0.000173 )
12 O ( -0.000416 -0.000131 0.000007 )
13 O ( -0.000060 0.000109 0.000032 )
14 N ( -0.000062 -0.000041 0.000337 )
15 O ( 0.000044 -0.000050 -0.000070 )
16 O ( 0.000241 -0.000053 -0.000322 )
17 H ( -0.000001 0.000018 -0.000302 )
18 H ( -0.000072 0.000074 0.000148 )
19 H ( 0.000049 -0.000439 0.000148 )
20 H ( 0.000086 -0.000061 -0.000086 )
21 H ( -0.000011 -0.000113 -0.000092 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.170826E-02
|F|/nion = 0.813458E-04
max|Fatom|= 0.554541E-03 ( 0.029eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.455046E+01
main loop : 0.168798E+02
epilogue : 0.384579E+01
total : 0.252761E+02
cputime/step: 0.344486E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.252769E+02 0.515854E+00 100.0 %
i/o time : 0.710293E+01 0.144958E+00 28.1 %
FFTs : 0.909937E+00 0.185702E-01 3.6 %
dot products : 0.228210E+01 0.465736E-01 9.0 %
geodesic : 0.180932E+01 0.369249E-01 7.2 %
ffm_dgemm : 0.277787E+00 0.566913E-02 1.1 %
fmf_dgemm : 0.155663E+01 0.317680E-01 6.2 %
m_diagonalize : 0.747727E-02 0.152597E-03 0.0 %
exchange correlation : 0.106061E+01 0.216450E-01 4.2 %
local pseudopotentials : 0.399089E-02 0.814467E-04 0.0 %
non-local pseudopotentials : 0.384911E+01 0.785533E-01 15.2 %
hartree potentials : 0.116949E-01 0.238672E-03 0.0 %
ion-ion interaction : 0.742602E-02 0.151551E-03 0.0 %
structure factors : 0.138087E+00 0.281810E-02 0.5 %
phase factors : 0.138043E-03 0.281721E-05 0.0 %
masking and packing : 0.145099E+01 0.296120E-01 5.7 %
queue fft : 0.776957E+01 0.158563E+00 30.7 %
queue fft (serial) : 0.259456E+01 0.529502E-01 10.3 %
queue fft (message passing): 0.490684E+01 0.100140E+00 19.4 %
>>> JOB COMPLETED AT Sat Nov 14 00:51:10 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -168.27572406 -3.1D-05 0.00058 0.00015 0.00390 0.00894 1165.5
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49077 0.00024
2 Stretch 1 17 1.07485 0.00004
3 Stretch 1 18 1.07817 -0.00008
4 Stretch 1 19 1.08484 0.00001
5 Stretch 2 3 1.39552 0.00009
6 Stretch 2 7 1.39744 0.00058
7 Stretch 3 4 1.37841 0.00024
8 Stretch 3 14 1.47924 0.00014
9 Stretch 4 5 1.37480 0.00007
10 Stretch 4 20 1.07138 -0.00002
11 Stretch 5 6 1.37686 0.00016
12 Stretch 5 11 1.47730 0.00021
13 Stretch 6 7 1.37660 -0.00002
14 Stretch 6 21 1.07127 -0.00006
15 Stretch 7 8 1.48310 0.00050
16 Stretch 8 9 1.22365 -0.00008
17 Stretch 8 10 1.22454 0.00010
18 Stretch 11 12 1.22567 0.00014
19 Stretch 11 13 1.22561 -0.00012
20 Stretch 14 15 1.22416 -0.00001
21 Stretch 14 16 1.22543 0.00035
22 Bend 1 2 3 123.41851 -0.00016
23 Bend 1 2 7 122.25871 0.00029
24 Bend 2 1 17 111.84600 -0.00006
25 Bend 2 1 18 110.64908 -0.00001
26 Bend 2 1 19 109.66082 0.00005
27 Bend 2 3 4 124.06563 0.00001
28 Bend 2 3 14 120.75137 -0.00005
29 Bend 2 7 6 124.07755 -0.00005
30 Bend 2 7 8 120.41952 0.00042
31 Bend 3 2 7 114.15968 -0.00014
32 Bend 3 4 5 118.09515 0.00007
33 Bend 3 4 20 121.28293 -0.00007
34 Bend 3 14 15 116.32618 0.00003
35 Bend 3 14 16 117.39785 -0.00003
36 Bend 4 3 14 115.18300 0.00004
37 Bend 4 5 6 121.45333 0.00002
38 Bend 4 5 11 119.23103 -0.00004
39 Bend 5 4 20 120.62164 -0.00000
40 Bend 5 6 7 118.07368 0.00009
41 Bend 5 6 21 120.45780 -0.00006
42 Bend 5 11 12 117.08035 0.00026
43 Bend 5 11 13 117.13179 -0.00004
44 Bend 6 5 11 119.30746 0.00002
45 Bend 6 7 8 115.49885 -0.00037
46 Bend 7 6 21 121.46851 -0.00003
47 Bend 7 8 9 116.32921 -0.00019
48 Bend 7 8 10 117.61405 0.00021
49 Bend 9 8 10 126.03755 -0.00003
50 Bend 12 11 13 125.78772 -0.00022
51 Bend 15 14 16 126.25275 0.00000
52 Bend 17 1 18 108.67310 -0.00000
53 Bend 17 1 19 108.47939 -0.00003
54 Bend 18 1 19 107.40412 0.00006
55 Torsion 1 2 3 4 -176.83727 -0.00002
56 Torsion 1 2 3 14 3.15846 0.00000
57 Torsion 1 2 7 6 177.08519 -0.00003
58 Torsion 1 2 7 8 -2.14688 -0.00002
59 Torsion 2 3 4 5 -0.72401 0.00001
60 Torsion 2 3 4 20 179.46713 0.00005
61 Torsion 2 3 14 15 -126.94588 -0.00002
62 Torsion 2 3 14 16 54.69613 0.00000
63 Torsion 2 7 6 5 0.35656 0.00004
64 Torsion 2 7 6 21 -179.60955 -0.00005
65 Torsion 2 7 8 9 126.35451 -0.00006
66 Torsion 2 7 8 10 -55.14185 -0.00028
67 Torsion 3 2 1 17 -16.99407 -0.00018
68 Torsion 3 2 1 18 -138.30632 -0.00013
69 Torsion 3 2 1 19 103.39455 -0.00022
70 Torsion 3 2 7 6 1.58080 0.00003
71 Torsion 3 2 7 8 -177.65127 0.00004
72 Torsion 3 4 5 6 2.84420 0.00007
73 Torsion 3 4 5 11 -178.20394 0.00005
74 Torsion 4 3 2 7 -1.39213 -0.00005
75 Torsion 4 3 14 15 53.05022 0.00000
76 Torsion 4 3 14 16 -125.30778 0.00003
77 Torsion 4 5 6 7 -2.67077 -0.00009
78 Torsion 4 5 6 21 177.29569 -0.00000
79 Torsion 4 5 11 12 179.44557 0.00001
80 Torsion 4 5 11 13 -0.42592 -0.00003
81 Torsion 5 4 3 14 179.28004 -0.00001
82 Torsion 5 6 7 8 179.62288 0.00004
83 Torsion 6 5 4 20 -177.34563 0.00003
84 Torsion 6 5 11 12 -1.57980 -0.00001
85 Torsion 6 5 11 13 178.54871 -0.00004
86 Torsion 6 7 8 9 -52.94080 -0.00005
87 Torsion 6 7 8 10 125.56284 -0.00027
88 Torsion 7 2 1 17 167.92123 -0.00012
89 Torsion 7 2 1 18 46.60898 -0.00007
90 Torsion 7 2 1 19 -71.69015 -0.00017
91 Torsion 7 2 3 14 178.60361 -0.00003
92 Torsion 7 6 5 11 178.37815 -0.00008
93 Torsion 8 7 6 21 -0.34323 -0.00005
94 Torsion 11 5 4 20 1.60624 0.00001
95 Torsion 11 5 6 21 -1.65539 0.00001
96 Torsion 14 3 4 20 -0.52882 0.00003
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.5D-05 step=-4.1D-04
****************************************************
* *
* 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 Sat Nov 14 00:51:10 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:51:14 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682756956E+03 -0.12707E-04 0.94249E-03
20 -0.1682757284E+03 -0.62882E-06 0.11492E-05
30 -0.1682757303E+03 -0.44519E-07 0.16873E-06
40 -0.1682757304E+03 -0.35694E-07 0.30732E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:51:39 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757304E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497170877E+02 ( -0.10708E+01/electron)
hartree energy : 0.3124029190E+03 ( 0.74382E+01/electron)
exc-corr energy : -0.4242095143E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764161165E+03 ( 0.84008E+01/ion)
kinetic (planewave) : 0.1178750592E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7268886777E+03 ( -0.17307E+02/electron)
V_nl (planewave) : -0.5660195942E+01 ( -0.13477E+00/electron)
V_Coul (planewave) : 0.6248058381E+03 ( 0.14876E+02/electron)
V_xc. (planewave) : -0.5510373234E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381520137E+01
orbital energies:
-0.2394553E+00 ( -6.516eV)
-0.2457264E+00 ( -6.687eV)
-0.2473531E+00 ( -6.731eV)
-0.2614989E+00 ( -7.116eV)
-0.2619266E+00 ( -7.127eV)
-0.2722807E+00 ( -7.409eV)
-0.2751184E+00 ( -7.486eV)
-0.2792026E+00 ( -7.598eV)
-0.2839587E+00 ( -7.727eV)
-0.2875544E+00 ( -7.825eV)
-0.2945771E+00 ( -8.016eV)
-0.3553383E+00 ( -9.669eV)
-0.3583319E+00 ( -9.751eV)
-0.3679100E+00 ( -10.011eV)
-0.3857527E+00 ( -10.497eV)
-0.4045820E+00 ( -11.009eV)
-0.4353352E+00 ( -11.846eV)
-0.4474897E+00 ( -12.177eV)
-0.4557286E+00 ( -12.401eV)
-0.4622110E+00 ( -12.577eV)
-0.4685096E+00 ( -12.749eV)
-0.4728586E+00 ( -12.867eV)
-0.4807233E+00 ( -13.081eV)
-0.4871903E+00 ( -13.257eV)
-0.4937807E+00 ( -13.437eV)
-0.5099967E+00 ( -13.878eV)
-0.5122807E+00 ( -13.940eV)
-0.5356972E+00 ( -14.577eV)
-0.5411423E+00 ( -14.725eV)
-0.6125303E+00 ( -16.668eV)
-0.6512728E+00 ( -17.722eV)
-0.6637930E+00 ( -18.063eV)
-0.6949097E+00 ( -18.910eV)
-0.7669240E+00 ( -20.869eV)
-0.7708402E+00 ( -20.976eV)
-0.8481345E+00 ( -23.079eV)
-0.9728158E+00 ( -26.472eV)
-0.9799701E+00 ( -26.667eV)
-0.9804029E+00 ( -26.678eV)
-0.1135242E+01 ( -30.892eV)
-0.1142270E+01 ( -31.083eV)
-0.1143239E+01 ( -31.109eV)
Total PSPW energy : -0.1682757304E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0164, 0.0037, 0.0236 )
spin down ( -0.0164, 0.0037, 0.0236 )
total ( -0.0164, 0.0037, 0.0236 )
ionic ( -0.0248, 0.0031, 0.0235 )
crystal ( -0.0147, -0.0210, -0.0141 )
== Crystal Dipole ==
mu = ( 0.1418, -2.0704, -3.1651 ) au
|mu| = 3.7848 au, 9.6193 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7064, -0.0498, -0.0090 ) au
|mu| = 0.7082 au, 1.7999 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.457268E+01
main loop : 0.242824E+02
epilogue : 0.383582E+01
total : 0.326909E+02
cputime/step: 0.342005E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.326917E+02 0.460446E+00 100.0 %
i/o time : 0.711709E+01 0.100241E+00 21.8 %
FFTs : 0.130636E+01 0.183994E-01 4.0 %
dot products : 0.322754E+01 0.454582E-01 9.9 %
geodesic : 0.266540E+01 0.375408E-01 8.2 %
ffm_dgemm : 0.405125E+00 0.570598E-02 1.2 %
fmf_dgemm : 0.229099E+01 0.322675E-01 7.0 %
m_diagonalize : 0.106771E-01 0.150381E-03 0.0 %
exchange correlation : 0.152716E+01 0.215093E-01 4.7 %
local pseudopotentials : 0.184584E-02 0.259977E-04 0.0 %
non-local pseudopotentials : 0.543083E+01 0.764905E-01 16.6 %
hartree potentials : 0.167806E-01 0.236347E-03 0.1 %
ion-ion interaction : 0.546026E-02 0.769051E-04 0.0 %
structure factors : 0.190159E+00 0.267829E-02 0.6 %
phase factors : 0.124930E-03 0.175958E-05 0.0 %
masking and packing : 0.212013E+01 0.298610E-01 6.5 %
queue fft : 0.112100E+02 0.157887E+00 34.3 %
queue fft (serial) : 0.377932E+01 0.532298E-01 11.6 %
queue fft (message passing): 0.704398E+01 0.992110E-01 21.5 %
>>> JOB COMPLETED AT Sat Nov 14 00:51:43 2015 <<<
Line search:
step= 1.00 grad=-1.1D-05 hess= 5.1D-06 energy= -168.275730 mode=downhill
new step= 1.12 predicted energy= -168.275730
--------
Step 18
--------
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 -2.75541465 -0.08850620 0.01472752
2 C 6.0000 -1.26671311 -0.03019600 0.05274158
3 C 6.0000 -0.54201060 1.15985696 -0.01968504
4 C 6.0000 0.83419752 1.22509347 -0.04903704
5 C 6.0000 1.53947481 0.04665781 0.01102804
6 C 6.0000 0.90038100 -1.17215969 0.04211828
7 C 6.0000 -0.47599650 -1.18168309 0.06492251
8 N 7.0000 -1.10564816 -2.52328788 0.08777633
9 O 8.0000 -0.75141750 -3.30562271 -0.78357898
10 O 8.0000 -1.90637373 -2.75869204 0.98337547
11 N 7.0000 3.01584809 0.08906448 0.02040530
12 O 8.0000 3.60267978 -0.98490324 0.08622040
13 O 8.0000 3.54373269 1.19377559 -0.03482888
14 N 7.0000 -1.23423931 2.46579931 -0.07104992
15 O 8.0000 -0.91987479 3.21074528 -0.99067536
16 O 8.0000 -2.03905421 2.71343002 0.81875503
17 H 1.0000 -3.19907895 0.86890953 0.21926667
18 H 1.0000 -3.12691727 -0.80236152 0.73233441
19 H 1.0000 -3.08206277 -0.41653720 -0.96641346
20 H 1.0000 1.34574759 2.16422996 -0.11421061
21 H 1.0000 1.46564956 -2.08225163 0.04591031
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2833827181
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4230885906 0.4861570968 2.8569746586
****************************************************
* *
* 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 Sat Nov 14 00:51:43 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:51:47 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757301E+03 -0.18259E-06 0.13023E-04
20 -0.1682757303E+03 -0.94276E-07 0.38306E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:51:57 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757303E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497209776E+02 ( -0.10708E+01/electron)
hartree energy : 0.3124150430E+03 ( 0.74385E+01/electron)
exc-corr energy : -0.4242120984E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764285462E+03 ( 0.84014E+01/ion)
kinetic (planewave) : 0.1178761811E+03 ( 0.28066E+01/electron)
V_local (planewave) : -0.7269138806E+03 ( -0.17307E+02/electron)
V_nl (planewave) : -0.5660410141E+01 ( -0.13477E+00/electron)
V_Coul (planewave) : 0.6248300860E+03 ( 0.14877E+02/electron)
V_xc. (planewave) : -0.5510407407E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381519806E+01
orbital energies:
-0.2394528E+00 ( -6.516eV)
-0.2457512E+00 ( -6.687eV)
-0.2473490E+00 ( -6.731eV)
-0.2615025E+00 ( -7.116eV)
-0.2619271E+00 ( -7.127eV)
-0.2722752E+00 ( -7.409eV)
-0.2751172E+00 ( -7.486eV)
-0.2792207E+00 ( -7.598eV)
-0.2839532E+00 ( -7.727eV)
-0.2875493E+00 ( -7.825eV)
-0.2945737E+00 ( -8.016eV)
-0.3553416E+00 ( -9.669eV)
-0.3583268E+00 ( -9.751eV)
-0.3679075E+00 ( -10.011eV)
-0.3857523E+00 ( -10.497eV)
-0.4045817E+00 ( -11.009eV)
-0.4353408E+00 ( -11.846eV)
-0.4474865E+00 ( -12.177eV)
-0.4557401E+00 ( -12.401eV)
-0.4622070E+00 ( -12.577eV)
-0.4685162E+00 ( -12.749eV)
-0.4728675E+00 ( -12.867eV)
-0.4807260E+00 ( -13.081eV)
-0.4872035E+00 ( -13.258eV)
-0.4937875E+00 ( -13.437eV)
-0.5100062E+00 ( -13.878eV)
-0.5122817E+00 ( -13.940eV)
-0.5356977E+00 ( -14.577eV)
-0.5411432E+00 ( -14.725eV)
-0.6125297E+00 ( -16.668eV)
-0.6512789E+00 ( -17.722eV)
-0.6638043E+00 ( -18.063eV)
-0.6949164E+00 ( -18.910eV)
-0.7669391E+00 ( -20.870eV)
-0.7708484E+00 ( -20.976eV)
-0.8481471E+00 ( -23.079eV)
-0.9728453E+00 ( -26.473eV)
-0.9799675E+00 ( -26.666eV)
-0.9804033E+00 ( -26.678eV)
-0.1135254E+01 ( -30.892eV)
-0.1142270E+01 ( -31.083eV)
-0.1143259E+01 ( -31.110eV)
Total PSPW energy : -0.1682757303E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0164, 0.0037, 0.0236 )
spin down ( -0.0164, 0.0037, 0.0236 )
total ( -0.0164, 0.0037, 0.0236 )
ionic ( -0.0248, 0.0031, 0.0235 )
crystal ( -0.0147, -0.0210, -0.0139 )
== Crystal Dipole ==
mu = ( 0.1400, -2.0719, -3.1511 ) au
|mu| = 3.7738 au, 9.5916 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7058, -0.0495, -0.0091 ) au
|mu| = 0.7076 au, 1.7984 Debye
Translation force removed: ( -0.00003 -0.00005 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000025 0.000128 0.000080 )
2 C ( -0.000103 -0.000098 -0.000095 )
3 C ( 0.000075 0.000154 0.000569 )
4 C ( 0.000033 0.000094 0.000114 )
5 C ( -0.000008 -0.000044 -0.000185 )
6 C ( 0.000028 -0.000005 0.000164 )
7 C ( -0.000017 -0.000167 -0.000347 )
8 N ( -0.000000 0.000160 0.000073 )
9 O ( 0.000263 -0.000112 -0.000385 )
10 O ( -0.000407 0.000069 0.000326 )
11 N ( -0.000089 -0.000106 -0.000005 )
12 O ( 0.000076 0.000106 -0.000081 )
13 O ( 0.000112 -0.000104 0.000027 )
14 N ( 0.000055 0.000259 -0.000168 )
15 O ( -0.000215 -0.000302 -0.000034 )
16 O ( 0.000221 0.000035 0.000019 )
17 H ( -0.000016 0.000028 -0.000295 )
18 H ( -0.000048 0.000217 0.000195 )
19 H ( -0.000036 -0.000352 0.000139 )
20 H ( 0.000029 -0.000044 -0.000113 )
21 H ( -0.000045 -0.000016 -0.000102 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.137180E-02
|F|/nion = 0.653238E-04
max|Fatom|= 0.594497E-03 ( 0.031eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.453982E+01
main loop : 0.100471E+02
epilogue : 0.385183E+01
total : 0.184388E+02
cputime/step: 0.346453E+00 ( 29 evalulations, 12 linesearches)
Time spent doing total step percent
total time : 0.184395E+02 0.635846E+00 100.0 %
i/o time : 0.710240E+01 0.244910E+00 38.5 %
FFTs : 0.542691E+00 0.187135E-01 2.9 %
dot products : 0.136658E+01 0.471234E-01 7.4 %
geodesic : 0.102590E+01 0.353759E-01 5.6 %
ffm_dgemm : 0.158217E+00 0.545577E-02 0.9 %
fmf_dgemm : 0.888965E+00 0.306540E-01 4.8 %
m_diagonalize : 0.432205E-02 0.149036E-03 0.0 %
exchange correlation : 0.626695E+00 0.216102E-01 3.4 %
local pseudopotentials : 0.398397E-02 0.137378E-03 0.0 %
non-local pseudopotentials : 0.231498E+01 0.798270E-01 12.6 %
hartree potentials : 0.701523E-02 0.241904E-03 0.0 %
ion-ion interaction : 0.103350E-01 0.356378E-03 0.1 %
structure factors : 0.835227E-01 0.288009E-02 0.5 %
phase factors : 0.135182E-03 0.466146E-05 0.0 %
masking and packing : 0.868009E+00 0.299314E-01 4.7 %
queue fft : 0.464364E+01 0.160125E+00 25.2 %
queue fft (serial) : 0.153497E+01 0.529299E-01 8.3 %
queue fft (message passing): 0.295001E+01 0.101724E+00 16.0 %
>>> JOB COMPLETED AT Sat Nov 14 00:52:01 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -168.27573031 -6.3D-06 0.00046 0.00010 0.00263 0.00792 1216.7
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 1.49033 -0.00010
2 Stretch 1 17 1.07486 0.00005
3 Stretch 1 18 1.07822 0.00000
4 Stretch 1 19 1.08487 -0.00001
5 Stretch 2 3 1.39523 -0.00019
6 Stretch 2 7 1.39689 -0.00002
7 Stretch 3 4 1.37807 -0.00008
8 Stretch 3 14 1.47895 0.00002
9 Stretch 4 5 1.37468 -0.00008
10 Stretch 4 20 1.07140 0.00001
11 Stretch 5 6 1.37656 -0.00008
12 Stretch 5 11 1.47701 -0.00011
13 Stretch 6 7 1.37660 -0.00010
14 Stretch 6 21 1.07136 0.00001
15 Stretch 7 8 1.48219 0.00007
16 Stretch 8 9 1.22343 -0.00045
17 Stretch 8 10 1.22420 -0.00046
18 Stretch 11 12 1.22561 0.00009
19 Stretch 11 13 1.22560 0.00002
20 Stretch 14 15 1.22453 0.00023
21 Stretch 14 16 1.22507 0.00010
22 Bend 1 2 3 123.42848 -0.00009
23 Bend 1 2 7 122.23596 0.00006
24 Bend 2 1 17 111.87670 -0.00004
25 Bend 2 1 18 110.67721 -0.00001
26 Bend 2 1 19 109.61296 -0.00001
27 Bend 2 3 4 124.06946 0.00000
28 Bend 2 3 14 120.78741 0.00001
29 Bend 2 7 6 124.06385 -0.00001
30 Bend 2 7 8 120.38465 0.00005
31 Bend 3 2 7 114.17568 0.00003
32 Bend 3 4 5 118.08923 0.00001
33 Bend 3 4 20 121.30571 -0.00002
34 Bend 3 14 15 116.30235 0.00003
35 Bend 3 14 16 117.43568 0.00000
36 Bend 4 3 14 115.14312 -0.00001
37 Bend 4 5 6 121.45345 0.00001
38 Bend 4 5 11 119.24157 0.00001
39 Bend 5 4 20 120.60488 0.00001
40 Bend 5 6 7 118.07927 -0.00004
41 Bend 5 6 21 120.48109 0.00001
42 Bend 5 11 12 116.98675 -0.00007
43 Bend 5 11 13 117.13711 -0.00004
44 Bend 6 5 11 119.29753 -0.00001
45 Bend 6 7 8 115.54759 -0.00003
46 Bend 7 6 21 121.43949 0.00003
47 Bend 7 8 9 116.41217 0.00018
48 Bend 7 8 10 117.59336 -0.00003
49 Bend 9 8 10 125.97720 -0.00015
50 Bend 12 11 13 125.87586 0.00011
51 Bend 15 14 16 126.23927 -0.00004
52 Bend 17 1 18 108.71490 0.00001
53 Bend 17 1 19 108.49063 0.00001
54 Bend 18 1 19 107.33632 0.00004
55 Torsion 1 2 3 4 -176.81686 -0.00002
56 Torsion 1 2 3 14 3.17706 0.00003
57 Torsion 1 2 7 6 177.10333 -0.00000
58 Torsion 1 2 7 8 -2.14411 -0.00005
59 Torsion 2 3 4 5 -0.72508 0.00001
60 Torsion 2 3 4 20 179.42722 0.00003
61 Torsion 2 3 14 15 -127.08727 -0.00018
62 Torsion 2 3 14 16 54.53647 -0.00011
63 Torsion 2 7 6 5 0.28461 0.00002
64 Torsion 2 7 6 21 -179.57297 -0.00002
65 Torsion 2 7 8 9 126.52285 0.00002
66 Torsion 2 7 8 10 -54.89715 -0.00005
67 Torsion 3 2 1 17 -16.97208 -0.00014
68 Torsion 3 2 1 18 -138.37847 -0.00012
69 Torsion 3 2 1 19 103.41831 -0.00016
70 Torsion 3 2 7 6 1.55366 -0.00003
71 Torsion 3 2 7 8 -177.69378 -0.00008
72 Torsion 3 4 5 6 2.73746 -0.00001
73 Torsion 3 4 5 11 -178.26259 -0.00001
74 Torsion 4 3 2 7 -1.32749 0.00001
75 Torsion 4 3 14 15 52.90717 -0.00013
76 Torsion 4 3 14 16 -125.46910 -0.00007
77 Torsion 4 5 6 7 -2.52969 -0.00000
78 Torsion 4 5 6 21 177.32931 0.00005
79 Torsion 4 5 11 12 179.39711 -0.00002
80 Torsion 4 5 11 13 -0.42309 -0.00004
81 Torsion 5 4 3 14 179.28069 -0.00004
82 Torsion 5 6 7 8 179.56507 0.00007
83 Torsion 6 5 4 20 -177.41373 -0.00003
84 Torsion 6 5 11 12 -1.58111 -0.00002
85 Torsion 6 5 11 13 178.59868 -0.00004
86 Torsion 6 7 8 9 -52.78617 -0.00003
87 Torsion 6 7 8 10 125.79384 -0.00010
88 Torsion 7 2 1 17 167.89364 -0.00017
89 Torsion 7 2 1 18 46.48725 -0.00016
90 Torsion 7 2 1 19 -71.71596 -0.00020
91 Torsion 7 2 3 14 178.66643 0.00006
92 Torsion 7 6 5 11 178.47090 -0.00000
93 Torsion 8 7 6 21 -0.29251 0.00003
94 Torsion 11 5 4 20 1.58623 -0.00003
95 Torsion 11 5 6 21 -1.67010 0.00005
96 Torsion 14 3 4 20 -0.56701 -0.00002
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.5D-05 step=-4.0D-04
****************************************************
* *
* 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 Sat Nov 14 00:52:01 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:52:06 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682756745E+03 -0.19912E-04 0.14644E-02
20 -0.1682757279E+03 -0.11070E-05 0.15629E-05
30 -0.1682757314E+03 -0.81963E-07 0.34424E-06
40 -0.1682757314E+03 -0.66435E-07 0.59436E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:52:30 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757314E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497340622E+02 ( -0.10708E+01/electron)
hartree energy : 0.3124303783E+03 ( 0.74388E+01/electron)
exc-corr energy : -0.4242144659E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764451197E+03 ( 0.84021E+01/ion)
kinetic (planewave) : 0.1178773310E+03 ( 0.28066E+01/electron)
V_local (planewave) : -0.7269464711E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5660642705E+01 ( -0.13478E+00/electron)
V_Coul (planewave) : 0.6248607565E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510437994E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381527185E+01
orbital energies:
-0.2394221E+00 ( -6.515eV)
-0.2457787E+00 ( -6.688eV)
-0.2473296E+00 ( -6.730eV)
-0.2614719E+00 ( -7.115eV)
-0.2619318E+00 ( -7.128eV)
-0.2723075E+00 ( -7.410eV)
-0.2751032E+00 ( -7.486eV)
-0.2792445E+00 ( -7.599eV)
-0.2840175E+00 ( -7.729eV)
-0.2875678E+00 ( -7.825eV)
-0.2946457E+00 ( -8.018eV)
-0.3553514E+00 ( -9.670eV)
-0.3583440E+00 ( -9.751eV)
-0.3679313E+00 ( -10.012eV)
-0.3857781E+00 ( -10.498eV)
-0.4046227E+00 ( -11.010eV)
-0.4352925E+00 ( -11.845eV)
-0.4475202E+00 ( -12.178eV)
-0.4557509E+00 ( -12.402eV)
-0.4622295E+00 ( -12.578eV)
-0.4684638E+00 ( -12.748eV)
-0.4728324E+00 ( -12.867eV)
-0.4807370E+00 ( -13.082eV)
-0.4872293E+00 ( -13.258eV)
-0.4937853E+00 ( -13.437eV)
-0.5100297E+00 ( -13.879eV)
-0.5123597E+00 ( -13.942eV)
-0.5356774E+00 ( -14.577eV)
-0.5411878E+00 ( -14.727eV)
-0.6125464E+00 ( -16.668eV)
-0.6513137E+00 ( -17.723eV)
-0.6638322E+00 ( -18.064eV)
-0.6949418E+00 ( -18.910eV)
-0.7669685E+00 ( -20.870eV)
-0.7708738E+00 ( -20.977eV)
-0.8481627E+00 ( -23.080eV)
-0.9729023E+00 ( -26.474eV)
-0.9800734E+00 ( -26.669eV)
-0.9803422E+00 ( -26.677eV)
-0.1135280E+01 ( -30.893eV)
-0.1142424E+01 ( -31.087eV)
-0.1143098E+01 ( -31.106eV)
Total PSPW energy : -0.1682757314E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0167, 0.0042, 0.0233 )
spin down ( -0.0167, 0.0042, 0.0233 )
total ( -0.0167, 0.0042, 0.0233 )
ionic ( -0.0251, 0.0036, 0.0232 )
crystal ( -0.0150, -0.0215, -0.0145 )
== Crystal Dipole ==
mu = ( 0.1448, -2.1601, -3.1787 ) au
|mu| = 3.8459 au, 9.7748 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7054, -0.0509, -0.0066 ) au
|mu| = 0.7073 au, 1.7977 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.459441E+01
main loop : 0.242461E+02
epilogue : 0.383546E+01
total : 0.326760E+02
cputime/step: 0.341494E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.326767E+02 0.460236E+00 100.0 %
i/o time : 0.713801E+01 0.100535E+00 21.8 %
FFTs : 0.133158E+01 0.187547E-01 4.1 %
dot products : 0.322268E+01 0.453898E-01 9.9 %
geodesic : 0.268046E+01 0.377530E-01 8.2 %
ffm_dgemm : 0.403829E+00 0.568773E-02 1.2 %
fmf_dgemm : 0.229757E+01 0.323601E-01 7.0 %
m_diagonalize : 0.106420E-01 0.149888E-03 0.0 %
exchange correlation : 0.154985E+01 0.218288E-01 4.7 %
local pseudopotentials : 0.185990E-02 0.261958E-04 0.0 %
non-local pseudopotentials : 0.541809E+01 0.763112E-01 16.6 %
hartree potentials : 0.171075E-01 0.240951E-03 0.1 %
ion-ion interaction : 0.542688E-02 0.764350E-04 0.0 %
structure factors : 0.190078E+00 0.267715E-02 0.6 %
phase factors : 0.125169E-03 0.176294E-05 0.0 %
masking and packing : 0.211151E+01 0.297396E-01 6.5 %
queue fft : 0.111584E+02 0.157161E+00 34.1 %
queue fft (serial) : 0.377641E+01 0.531888E-01 11.6 %
queue fft (message passing): 0.699574E+01 0.985315E-01 21.4 %
>>> JOB COMPLETED AT Sat Nov 14 00:52:34 2015 <<<
Line search:
step= 1.00 grad=-8.8D-06 hess= 7.7D-06 energy= -168.275731 mode=downhill
new step= 0.57 predicted energy= -168.275733
--------
Step 19
--------
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 -2.75506067 -0.08913339 0.01446952
2 C 6.0000 -1.26642402 -0.03021562 0.05262460
3 C 6.0000 -0.54186756 1.15996991 -0.01901919
4 C 6.0000 0.83427430 1.22534501 -0.04794398
5 C 6.0000 1.53948620 0.04683701 0.01165188
6 C 6.0000 0.90052440 -1.17202387 0.04281006
7 C 6.0000 -0.47588884 -1.18162338 0.06512963
8 N 7.0000 -1.10613670 -2.52273641 0.08754421
9 O 8.0000 -0.75326390 -3.30464346 -0.78502688
10 O 8.0000 -1.90632419 -2.75802094 0.98380448
11 N 7.0000 3.01579342 0.08924865 0.02028838
12 O 8.0000 3.60216585 -0.98495790 0.08490651
13 O 8.0000 3.54388348 1.19394063 -0.03398571
14 N 7.0000 -1.23408136 2.46585079 -0.07115302
15 O 8.0000 -0.92208703 3.20865407 -0.99323935
16 O 8.0000 -2.03652118 2.71541522 0.82000156
17 H 1.0000 -3.19948976 0.86795385 0.21885379
18 H 1.0000 -3.12659665 -0.80296753 0.73213510
19 H 1.0000 -3.08141583 -0.41775546 -0.96655890
20 H 1.0000 1.34610198 2.16432615 -0.11324545
21 H 1.0000 1.46583755 -2.08210213 0.04605532
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.3092137750
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4411528342 0.5178436912 2.8421800439
****************************************************
* *
* 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 Sat Nov 14 00:52:34 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:52:38 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757215E+03 -0.37080E-05 0.26798E-03
20 -0.1682757315E+03 -0.19418E-06 0.28202E-06
30 -0.1682757319E+03 -0.84695E-07 0.10881E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:52:56 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757319E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497290368E+02 ( -0.10708E+01/electron)
hartree energy : 0.3124237260E+03 ( 0.74387E+01/electron)
exc-corr energy : -0.4242132995E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764379976E+03 ( 0.84018E+01/ion)
kinetic (planewave) : 0.1178767649E+03 ( 0.28066E+01/electron)
V_local (planewave) : -0.7269323678E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5660522584E+01 ( -0.13477E+00/electron)
V_Coul (planewave) : 0.6248474519E+03 ( 0.14877E+02/electron)
V_xc. (planewave) : -0.5510423008E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381524753E+01
orbital energies:
-0.2394396E+00 ( -6.516eV)
-0.2457572E+00 ( -6.687eV)
-0.2473432E+00 ( -6.731eV)
-0.2614793E+00 ( -7.115eV)
-0.2619397E+00 ( -7.128eV)
-0.2722927E+00 ( -7.410eV)
-0.2751130E+00 ( -7.486eV)
-0.2792252E+00 ( -7.598eV)
-0.2840003E+00 ( -7.728eV)
-0.2875674E+00 ( -7.825eV)
-0.2946148E+00 ( -8.017eV)
-0.3553502E+00 ( -9.670eV)
-0.3583320E+00 ( -9.751eV)
-0.3679201E+00 ( -10.012eV)
-0.3857606E+00 ( -10.497eV)
-0.4046054E+00 ( -11.010eV)
-0.4353137E+00 ( -11.846eV)
-0.4475029E+00 ( -12.177eV)
-0.4557413E+00 ( -12.401eV)
-0.4622229E+00 ( -12.578eV)
-0.4684948E+00 ( -12.748eV)
-0.4728491E+00 ( -12.867eV)
-0.4807352E+00 ( -13.082eV)
-0.4872090E+00 ( -13.258eV)
-0.4937906E+00 ( -13.437eV)
-0.5100175E+00 ( -13.878eV)
-0.5123293E+00 ( -13.941eV)
-0.5356859E+00 ( -14.577eV)
-0.5411741E+00 ( -14.726eV)
-0.6125384E+00 ( -16.668eV)
-0.6512960E+00 ( -17.723eV)
-0.6638209E+00 ( -18.064eV)
-0.6949305E+00 ( -18.910eV)
-0.7669587E+00 ( -20.870eV)
-0.7708586E+00 ( -20.976eV)
-0.8481541E+00 ( -23.080eV)
-0.9728674E+00 ( -26.473eV)
-0.9800476E+00 ( -26.669eV)
-0.9803688E+00 ( -26.677eV)
-0.1135259E+01 ( -30.892eV)
-0.1142377E+01 ( -31.086eV)
-0.1143168E+01 ( -31.107eV)
Total PSPW energy : -0.1682757319E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0166, 0.0040, 0.0234 )
spin down ( -0.0166, 0.0040, 0.0234 )
total ( -0.0166, 0.0040, 0.0234 )
ionic ( -0.0250, 0.0034, 0.0234 )
crystal ( -0.0160, -0.0202, -0.0136 )
== Crystal Dipole ==
mu = ( 0.0487, -2.0283, -3.1137 ) au
|mu| = 3.7164 au, 9.4455 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7060, -0.0499, -0.0077 ) au
|mu| = 0.7078 au, 1.7989 Debye
Translation force removed: ( -0.00003 -0.00005 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000079 0.000179 0.000025 )
2 C ( -0.000180 -0.000000 -0.000034 )
3 C ( 0.000054 0.000152 0.000515 )
4 C ( 0.000064 0.000058 0.000076 )
5 C ( -0.000001 0.000025 -0.000136 )
6 C ( 0.000006 -0.000051 0.000094 )
7 C ( 0.000156 -0.000187 -0.000357 )
8 N ( 0.000107 0.000010 0.000005 )
9 O ( 0.000228 -0.000103 -0.000085 )
10 O ( -0.000448 0.000073 0.000112 )
11 N ( -0.000141 -0.000074 0.000100 )
12 O ( 0.000229 0.000087 -0.000104 )
13 O ( 0.000132 -0.000137 -0.000010 )
14 N ( 0.000025 0.000162 -0.000256 )
15 O ( -0.000123 -0.000144 -0.000003 )
16 O ( -0.000022 0.000007 0.000102 )
17 H ( 0.000006 0.000080 -0.000338 )
18 H ( -0.000006 0.000244 0.000171 )
19 H ( -0.000045 -0.000312 0.000095 )
20 H ( 0.000013 -0.000028 -0.000101 )
21 H ( -0.000042 0.000001 -0.000084 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.123035E-02
|F|/nion = 0.585880E-04
max|Fatom|= 0.539691E-03 ( 0.028eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.456480E+01
main loop : 0.181570E+02
epilogue : 0.387192E+01
total : 0.265937E+02
cputime/step: 0.342585E+00 ( 53 evalulations, 23 linesearches)
Time spent doing total step percent
total time : 0.265945E+02 0.501782E+00 100.0 %
i/o time : 0.714492E+01 0.134810E+00 26.9 %
FFTs : 0.967274E+00 0.182504E-01 3.6 %
dot products : 0.245637E+01 0.463465E-01 9.2 %
geodesic : 0.197065E+01 0.371820E-01 7.4 %
ffm_dgemm : 0.299161E+00 0.564455E-02 1.1 %
fmf_dgemm : 0.170259E+01 0.321244E-01 6.4 %
m_diagonalize : 0.798319E-02 0.150626E-03 0.0 %
exchange correlation : 0.113360E+01 0.213887E-01 4.3 %
local pseudopotentials : 0.398612E-02 0.752098E-04 0.0 %
non-local pseudopotentials : 0.415695E+01 0.784330E-01 15.6 %
hartree potentials : 0.125954E-01 0.237649E-03 0.0 %
ion-ion interaction : 0.746894E-02 0.140923E-03 0.0 %
structure factors : 0.148203E+00 0.279629E-02 0.6 %
phase factors : 0.136136E-03 0.256860E-05 0.0 %
masking and packing : 0.157754E+01 0.297649E-01 5.9 %
queue fft : 0.831451E+01 0.156878E+00 31.3 %
queue fft (serial) : 0.280593E+01 0.529421E-01 10.6 %
queue fft (message passing): 0.521925E+01 0.984764E-01 19.6 %
>>> JOB COMPLETED AT Sat Nov 14 00:53:00 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -168.27573189 -1.6D-06 0.00034 0.00009 0.00162 0.00482 1276.1
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 1.49029 -0.00010
2 Stretch 1 17 1.07485 0.00001
3 Stretch 1 18 1.07826 0.00003
4 Stretch 1 19 1.08486 -0.00002
5 Stretch 2 3 1.39523 -0.00007
6 Stretch 2 7 1.39673 -0.00026
7 Stretch 3 4 1.37800 -0.00018
8 Stretch 3 14 1.47892 -0.00008
9 Stretch 4 5 1.37468 -0.00018
10 Stretch 4 20 1.07141 0.00001
11 Stretch 5 6 1.37654 -0.00014
12 Stretch 5 11 1.47694 -0.00023
13 Stretch 6 7 1.37663 -0.00010
14 Stretch 6 21 1.07137 0.00002
15 Stretch 7 8 1.48199 -0.00006
16 Stretch 8 9 1.22363 -0.00021
17 Stretch 8 10 1.22431 -0.00034
18 Stretch 11 12 1.22553 -0.00002
19 Stretch 11 13 1.22563 0.00005
20 Stretch 14 15 1.22448 0.00015
21 Stretch 14 16 1.22489 -0.00012
22 Bend 1 2 3 123.44557 0.00007
23 Bend 1 2 7 122.20853 -0.00008
24 Bend 2 1 17 111.89763 -0.00000
25 Bend 2 1 18 110.69053 0.00001
26 Bend 2 1 19 109.61033 -0.00003
27 Bend 2 3 4 124.06684 -0.00001
28 Bend 2 3 14 120.79562 0.00015
29 Bend 2 7 6 124.05649 0.00001
30 Bend 2 7 8 120.36015 0.00001
31 Bend 3 2 7 114.18906 0.00001
32 Bend 3 4 5 118.08147 -0.00001
33 Bend 3 4 20 121.32747 -0.00000
34 Bend 3 14 15 116.29152 -0.00003
35 Bend 3 14 16 117.44439 0.00005
36 Bend 4 3 14 115.13752 -0.00014
37 Bend 4 5 6 121.46315 0.00002
38 Bend 4 5 11 119.23642 -0.00001
39 Bend 5 4 20 120.59097 0.00001
40 Bend 5 6 7 118.07640 -0.00003
41 Bend 5 6 21 120.48364 0.00000
42 Bend 5 11 12 116.96181 -0.00015
43 Bend 5 11 13 117.14929 -0.00003
44 Bend 6 5 11 119.29288 -0.00002
45 Bend 6 7 8 115.57932 -0.00002
46 Bend 7 6 21 121.43965 0.00002
47 Bend 7 8 9 116.41279 0.00009
48 Bend 7 8 10 117.57630 -0.00003
49 Bend 9 8 10 125.99423 -0.00006
50 Bend 12 11 13 125.88857 0.00017
51 Bend 15 14 16 126.24187 -0.00002
52 Bend 17 1 18 108.69062 -0.00001
53 Bend 17 1 19 108.49939 0.00001
54 Bend 18 1 19 107.31844 0.00002
55 Torsion 1 2 3 4 -176.82955 -0.00002
56 Torsion 1 2 3 14 3.11027 0.00001
57 Torsion 1 2 7 6 177.12102 0.00000
58 Torsion 1 2 7 8 -2.11463 -0.00003
59 Torsion 2 3 4 5 -0.71986 0.00001
60 Torsion 2 3 4 20 179.38122 0.00004
61 Torsion 2 3 14 15 -126.83376 -0.00009
62 Torsion 2 3 14 16 54.77260 -0.00004
63 Torsion 2 7 6 5 0.27283 0.00002
64 Torsion 2 7 6 21 -179.52411 -0.00004
65 Torsion 2 7 8 9 126.41690 -0.00007
66 Torsion 2 7 8 10 -54.97895 -0.00013
67 Torsion 3 2 1 17 -16.93402 -0.00015
68 Torsion 3 2 1 18 -138.33311 -0.00015
69 Torsion 3 2 1 19 103.47920 -0.00017
70 Torsion 3 2 7 6 1.52812 0.00000
71 Torsion 3 2 7 8 -177.70753 -0.00003
72 Torsion 3 4 5 6 2.69141 0.00001
73 Torsion 3 4 5 11 -178.31542 0.00002
74 Torsion 4 3 2 7 -1.29859 -0.00002
75 Torsion 4 3 14 15 53.11117 -0.00006
76 Torsion 4 3 14 16 -125.28248 -0.00001
77 Torsion 4 5 6 7 -2.48063 -0.00003
78 Torsion 4 5 6 21 177.31832 0.00003
79 Torsion 4 5 11 12 179.43927 -0.00006
80 Torsion 4 5 11 13 -0.36464 -0.00000
81 Torsion 5 4 3 14 179.33725 -0.00001
82 Torsion 5 6 7 8 179.54163 0.00006
83 Torsion 6 5 4 20 -177.40889 -0.00001
84 Torsion 6 5 11 12 -1.54546 -0.00005
85 Torsion 6 5 11 13 178.65064 0.00000
86 Torsion 6 7 8 9 -52.88103 -0.00010
87 Torsion 6 7 8 10 125.72312 -0.00017
88 Torsion 7 2 1 17 167.88487 -0.00016
89 Torsion 7 2 1 18 46.48578 -0.00015
90 Torsion 7 2 1 19 -71.70191 -0.00017
91 Torsion 7 2 3 14 178.64122 0.00000
92 Torsion 7 6 5 11 178.52676 -0.00004
93 Torsion 8 7 6 21 -0.25531 -0.00000
94 Torsion 11 5 4 20 1.58427 -0.00001
95 Torsion 11 5 6 21 -1.67429 0.00002
96 Torsion 14 3 4 20 -0.56167 0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.4D-05 step=-4.4D-04
****************************************************
* *
* 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 Sat Nov 14 00:53:00 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:53:05 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757102E+03 -0.90295E-05 0.55428E-03
20 -0.1682757331E+03 -0.44850E-06 0.96392E-06
30 -0.1682757344E+03 -0.81728E-07 0.81471E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:53:26 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757344E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497168087E+02 ( -0.10708E+01/electron)
hartree energy : 0.3123922597E+03 ( 0.74379E+01/electron)
exc-corr energy : -0.4242040816E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764056061E+03 ( 0.84003E+01/ion)
kinetic (planewave) : 0.1178729422E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7268662261E+03 ( -0.17306E+02/electron)
V_nl (planewave) : -0.5659908140E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6247845193E+03 ( 0.14876E+02/electron)
V_xc. (planewave) : -0.5510300819E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381526753E+01
orbital energies:
-0.2394617E+00 ( -6.516eV)
-0.2456576E+00 ( -6.685eV)
-0.2473569E+00 ( -6.731eV)
-0.2615056E+00 ( -7.116eV)
-0.2619283E+00 ( -7.127eV)
-0.2723305E+00 ( -7.411eV)
-0.2751023E+00 ( -7.486eV)
-0.2791726E+00 ( -7.597eV)
-0.2840214E+00 ( -7.729eV)
-0.2875817E+00 ( -7.826eV)
-0.2946172E+00 ( -8.017eV)
-0.3553185E+00 ( -9.669eV)
-0.3583345E+00 ( -9.751eV)
-0.3679382E+00 ( -10.012eV)
-0.3857625E+00 ( -10.497eV)
-0.4045864E+00 ( -11.009eV)
-0.4352615E+00 ( -11.844eV)
-0.4475323E+00 ( -12.178eV)
-0.4557021E+00 ( -12.400eV)
-0.4622430E+00 ( -12.578eV)
-0.4684839E+00 ( -12.748eV)
-0.4728636E+00 ( -12.867eV)
-0.4807259E+00 ( -13.081eV)
-0.4872021E+00 ( -13.258eV)
-0.4937467E+00 ( -13.436eV)
-0.5099880E+00 ( -13.878eV)
-0.5123096E+00 ( -13.941eV)
-0.5356784E+00 ( -14.577eV)
-0.5411802E+00 ( -14.726eV)
-0.6125248E+00 ( -16.668eV)
-0.6513200E+00 ( -17.723eV)
-0.6638065E+00 ( -18.063eV)
-0.6948912E+00 ( -18.909eV)
-0.7669223E+00 ( -20.869eV)
-0.7708438E+00 ( -20.976eV)
-0.8480953E+00 ( -23.078eV)
-0.9727857E+00 ( -26.471eV)
-0.9801595E+00 ( -26.672eV)
-0.9802222E+00 ( -26.673eV)
-0.1135301E+01 ( -30.893eV)
-0.1142523E+01 ( -31.090eV)
-0.1142852E+01 ( -31.099eV)
Total PSPW energy : -0.1682757344E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0167, 0.0038, 0.0239 )
spin down ( -0.0167, 0.0038, 0.0239 )
total ( -0.0167, 0.0038, 0.0239 )
ionic ( -0.0251, 0.0032, 0.0238 )
crystal ( -0.0149, -0.0229, -0.0148 )
== Crystal Dipole ==
mu = ( 0.1488, -2.2423, -3.2502 ) au
|mu| = 3.9514 au, 10.0430 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7058, -0.0491, -0.0073 ) au
|mu| = 0.7076 au, 1.7984 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.457586E+01
main loop : 0.208402E+02
epilogue : 0.384798E+01
total : 0.292640E+02
cputime/step: 0.341642E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.292648E+02 0.479751E+00 100.0 %
i/o time : 0.713556E+01 0.116976E+00 24.4 %
FFTs : 0.111926E+01 0.183486E-01 3.8 %
dot products : 0.276098E+01 0.452619E-01 9.4 %
geodesic : 0.232372E+01 0.380937E-01 7.9 %
ffm_dgemm : 0.352568E+00 0.577981E-02 1.2 %
fmf_dgemm : 0.201101E+01 0.329674E-01 6.9 %
m_diagonalize : 0.939702E-02 0.154049E-03 0.0 %
exchange correlation : 0.131084E+01 0.214891E-01 4.5 %
local pseudopotentials : 0.183988E-02 0.301619E-04 0.0 %
non-local pseudopotentials : 0.466403E+01 0.764595E-01 15.9 %
hartree potentials : 0.146651E-01 0.240412E-03 0.1 %
ion-ion interaction : 0.417614E-02 0.684613E-04 0.0 %
structure factors : 0.163080E+00 0.267345E-02 0.6 %
phase factors : 0.131130E-03 0.214968E-05 0.0 %
masking and packing : 0.182502E+01 0.299183E-01 6.2 %
queue fft : 0.955030E+01 0.156562E+00 32.6 %
queue fft (serial) : 0.324789E+01 0.532441E-01 11.1 %
queue fft (message passing): 0.597018E+01 0.978717E-01 20.4 %
>>> JOB COMPLETED AT Sat Nov 14 00:53:30 2015 <<<
Line search:
step= 1.00 grad=-5.6D-06 hess= 3.1D-06 energy= -168.275734 mode=accept
new step= 1.00 predicted energy= -168.275734
--------
Step 20
--------
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 -2.75501105 -0.08871531 0.01305527
2 C 6.0000 -1.26627080 -0.03015425 0.05415322
3 C 6.0000 -0.54153854 1.16013092 -0.01693595
4 C 6.0000 0.83473415 1.22552562 -0.04652620
5 C 6.0000 1.54000482 0.04682459 0.01246095
6 C 6.0000 0.90083974 -1.17205411 0.04427639
7 C 6.0000 -0.47570221 -1.18176411 0.06687765
8 N 7.0000 -1.10636249 -2.52257000 0.08883232
9 O 8.0000 -0.75222548 -3.30428231 -0.78391890
10 O 8.0000 -1.90881205 -2.75739395 0.98384246
11 N 7.0000 3.01655496 0.08908318 0.01933621
12 O 8.0000 3.60363192 -0.98478280 0.08163073
13 O 8.0000 3.54503887 1.19353122 -0.03464836
14 N 7.0000 -1.23488864 2.46540250 -0.07019747
15 O 8.0000 -0.92533041 3.20668267 -0.99391482
16 O 8.0000 -2.03646501 2.71514716 0.82155645
17 H 1.0000 -3.19982497 0.86818100 0.21741583
18 H 1.0000 -3.12830998 -0.80252462 0.72981199
19 H 1.0000 -3.07976054 -0.41691057 -0.96860908
20 H 1.0000 1.34672358 2.16426648 -0.11384138
21 H 1.0000 1.46588361 -2.08226210 0.04544529
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2349434535
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4518753315 0.4991445536 2.9036933659
****************************************************
* *
* 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 Sat Nov 14 00:53:30 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:53:34 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757344E+03 -0.36276E-07 0.60158E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:53:36 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757344E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497168272E+02 ( -0.10708E+01/electron)
hartree energy : 0.3123922578E+03 ( 0.74379E+01/electron)
exc-corr energy : -0.4242040808E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764056061E+03 ( 0.84003E+01/ion)
kinetic (planewave) : 0.1178729420E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7268662243E+03 ( -0.17306E+02/electron)
V_nl (planewave) : -0.5659908074E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6247845157E+03 ( 0.14876E+02/electron)
V_xc. (planewave) : -0.5510300807E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381526769E+01
orbital energies:
-0.2394617E+00 ( -6.516eV)
-0.2456576E+00 ( -6.685eV)
-0.2473569E+00 ( -6.731eV)
-0.2615055E+00 ( -7.116eV)
-0.2619284E+00 ( -7.127eV)
-0.2723305E+00 ( -7.411eV)
-0.2751023E+00 ( -7.486eV)
-0.2791726E+00 ( -7.597eV)
-0.2840215E+00 ( -7.729eV)
-0.2875816E+00 ( -7.826eV)
-0.2946172E+00 ( -8.017eV)
-0.3553185E+00 ( -9.669eV)
-0.3583345E+00 ( -9.751eV)
-0.3679382E+00 ( -10.012eV)
-0.3857626E+00 ( -10.497eV)
-0.4045864E+00 ( -11.009eV)
-0.4352615E+00 ( -11.844eV)
-0.4475323E+00 ( -12.178eV)
-0.4557021E+00 ( -12.400eV)
-0.4622430E+00 ( -12.578eV)
-0.4684839E+00 ( -12.748eV)
-0.4728636E+00 ( -12.867eV)
-0.4807259E+00 ( -13.081eV)
-0.4872021E+00 ( -13.258eV)
-0.4937468E+00 ( -13.436eV)
-0.5099880E+00 ( -13.878eV)
-0.5123096E+00 ( -13.941eV)
-0.5356784E+00 ( -14.577eV)
-0.5411802E+00 ( -14.726eV)
-0.6125248E+00 ( -16.668eV)
-0.6513200E+00 ( -17.723eV)
-0.6638065E+00 ( -18.063eV)
-0.6948912E+00 ( -18.909eV)
-0.7669223E+00 ( -20.869eV)
-0.7708438E+00 ( -20.976eV)
-0.8480954E+00 ( -23.078eV)
-0.9727856E+00 ( -26.471eV)
-0.9801595E+00 ( -26.672eV)
-0.9802222E+00 ( -26.673eV)
-0.1135301E+01 ( -30.893eV)
-0.1142523E+01 ( -31.090eV)
-0.1142852E+01 ( -31.099eV)
Total PSPW energy : -0.1682757344E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0167, 0.0038, 0.0239 )
spin down ( -0.0167, 0.0038, 0.0239 )
total ( -0.0167, 0.0038, 0.0239 )
ionic ( -0.0251, 0.0032, 0.0238 )
crystal ( -0.0149, -0.0229, -0.0148 )
== Crystal Dipole ==
mu = ( 0.1488, -2.2423, -3.2502 ) au
|mu| = 3.9514 au, 10.0430 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7058, -0.0491, -0.0073 ) au
|mu| = 0.7076 au, 1.7983 Debye
Translation force removed: ( -0.00003 -0.00005 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000034 0.000157 0.000192 )
2 C ( -0.000035 -0.000002 -0.000068 )
3 C ( 0.000022 -0.000015 0.000424 )
4 C ( 0.000027 -0.000022 0.000010 )
5 C ( -0.000049 0.000012 -0.000109 )
6 C ( -0.000036 -0.000022 -0.000028 )
7 C ( 0.000119 -0.000004 -0.000266 )
8 N ( -0.000134 -0.000142 -0.000064 )
9 O ( 0.000023 0.000037 0.000399 )
10 O ( 0.000063 0.000045 -0.000373 )
11 N ( 0.000028 -0.000049 -0.000044 )
12 O ( 0.000011 -0.000169 0.000044 )
13 O ( -0.000009 0.000075 0.000010 )
14 N ( 0.000012 -0.000142 -0.000168 )
15 O ( 0.000112 0.000125 -0.000134 )
16 O ( -0.000130 0.000103 0.000190 )
17 H ( 0.000032 0.000102 -0.000385 )
18 H ( 0.000007 0.000204 0.000155 )
19 H ( -0.000002 -0.000312 0.000057 )
20 H ( 0.000007 0.000002 -0.000010 )
21 H ( -0.000013 -0.000024 0.000015 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.110853E-02
|F|/nion = 0.527872E-04
max|Fatom|= 0.424953E-03 ( 0.022eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.464103E+01
main loop : 0.171993E+01
epilogue : 0.378115E+01
total : 0.101421E+02
cputime/step: 0.343987E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.101429E+02 0.202858E+01 100.0 %
i/o time : 0.712951E+01 0.142590E+01 70.3 %
FFTs : 0.925917E-01 0.185183E-01 0.9 %
dot products : 0.276011E+00 0.552022E-01 2.7 %
geodesic : 0.862987E-01 0.172597E-01 0.9 %
ffm_dgemm : 0.161822E-01 0.323644E-02 0.2 %
fmf_dgemm : 0.801218E-01 0.160244E-01 0.8 %
m_diagonalize : 0.666142E-03 0.133228E-03 0.0 %
exchange correlation : 0.106540E+00 0.213080E-01 1.1 %
local pseudopotentials : 0.399780E-02 0.799561E-03 0.0 %
non-local pseudopotentials : 0.477081E+00 0.954161E-01 4.7 %
hartree potentials : 0.121331E-02 0.242662E-03 0.0 %
ion-ion interaction : 0.469685E-02 0.939369E-03 0.0 %
structure factors : 0.187344E-01 0.374687E-02 0.2 %
phase factors : 0.129937E-03 0.259874E-04 0.0 %
masking and packing : 0.167849E+00 0.335699E-01 1.7 %
queue fft : 0.783239E+00 0.156648E+00 7.7 %
queue fft (serial) : 0.264261E+00 0.528522E-01 2.6 %
queue fft (message passing): 0.491935E+00 0.983871E-01 4.9 %
>>> JOB COMPLETED AT Sat Nov 14 00:53:40 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -168.27573443 -2.5D-06 0.00034 0.00008 0.00217 0.00619 1315.6
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 1.49046 0.00001
2 Stretch 1 17 1.07484 0.00001
3 Stretch 1 18 1.07825 0.00001
4 Stretch 1 19 1.08482 -0.00003
5 Stretch 2 3 1.39537 0.00002
6 Stretch 2 7 1.39691 -0.00012
7 Stretch 3 4 1.37814 -0.00002
8 Stretch 3 14 1.47895 -0.00010
9 Stretch 4 5 1.37485 -0.00003
10 Stretch 4 20 1.07140 -0.00001
11 Stretch 5 6 1.37667 0.00001
12 Stretch 5 11 1.47717 -0.00002
13 Stretch 6 7 1.37676 0.00006
14 Stretch 6 21 1.07133 -0.00001
15 Stretch 7 8 1.48188 -0.00006
16 Stretch 8 9 1.22400 0.00029
17 Stretch 8 10 1.22479 0.00034
18 Stretch 11 12 1.22545 -0.00013
19 Stretch 11 13 1.22557 -0.00009
20 Stretch 14 15 1.22416 -0.00017
21 Stretch 14 16 1.22479 -0.00028
22 Bend 1 2 3 123.42839 0.00003
23 Bend 1 2 7 122.21837 -0.00004
24 Bend 2 1 17 111.90967 0.00000
25 Bend 2 1 18 110.70100 0.00001
26 Bend 2 1 19 109.62429 0.00000
27 Bend 2 3 4 124.07295 0.00001
28 Bend 2 3 14 120.74308 -0.00001
29 Bend 2 7 6 124.04789 0.00001
30 Bend 2 7 8 120.34431 -0.00006
31 Bend 3 2 7 114.18935 0.00002
32 Bend 3 4 5 118.07844 -0.00000
33 Bend 3 4 20 121.34203 0.00001
34 Bend 3 14 15 116.29880 -0.00000
35 Bend 3 14 16 117.42311 -0.00000
36 Bend 4 3 14 115.18376 -0.00001
37 Bend 4 5 6 121.45902 -0.00002
38 Bend 4 5 11 119.23788 -0.00002
39 Bend 5 4 20 120.57953 -0.00001
40 Bend 5 6 7 118.08848 -0.00001
41 Bend 5 6 21 120.48927 0.00000
42 Bend 5 11 12 117.00297 0.00002
43 Bend 5 11 13 117.16858 0.00003
44 Bend 6 5 11 119.29531 0.00004
45 Bend 6 7 8 115.60327 0.00005
46 Bend 7 6 21 121.42131 0.00001
47 Bend 7 8 9 116.36939 -0.00003
48 Bend 7 8 10 117.58918 -0.00005
49 Bend 9 8 10 126.02635 0.00008
50 Bend 12 11 13 125.82823 -0.00005
51 Bend 15 14 16 126.25724 0.00001
52 Bend 17 1 18 108.64496 -0.00003
53 Bend 17 1 19 108.51192 0.00000
54 Bend 18 1 19 107.31415 0.00001
55 Torsion 1 2 3 4 -176.66213 0.00001
56 Torsion 1 2 3 14 3.16215 0.00001
57 Torsion 1 2 7 6 176.97315 -0.00002
58 Torsion 1 2 7 8 -2.21690 -0.00004
59 Torsion 2 3 4 5 -0.75176 0.00001
60 Torsion 2 3 4 20 179.22494 0.00001
61 Torsion 2 3 14 15 -126.64067 0.00003
62 Torsion 2 3 14 16 54.91504 -0.00003
63 Torsion 2 7 6 5 0.26662 0.00002
64 Torsion 2 7 6 21 -179.38224 -0.00001
65 Torsion 2 7 8 9 126.44854 -0.00012
66 Torsion 2 7 8 10 -54.87820 -0.00008
67 Torsion 3 2 1 17 -17.02736 -0.00018
68 Torsion 3 2 1 18 -138.38370 -0.00015
69 Torsion 3 2 1 19 103.41887 -0.00018
70 Torsion 3 2 7 6 1.47891 0.00000
71 Torsion 3 2 7 8 -177.71114 -0.00002
72 Torsion 3 4 5 6 2.66084 0.00001
73 Torsion 3 4 5 11 -178.36224 0.00001
74 Torsion 4 3 2 7 -1.22982 -0.00002
75 Torsion 4 3 14 15 53.19848 0.00003
76 Torsion 4 3 14 16 -125.24580 -0.00003
77 Torsion 4 5 6 7 -2.43227 -0.00003
78 Torsion 4 5 6 21 177.22000 -0.00000
79 Torsion 4 5 11 12 179.53422 0.00001
80 Torsion 4 5 11 13 -0.30616 -0.00000
81 Torsion 5 4 3 14 179.41513 0.00001
82 Torsion 5 6 7 8 179.49153 0.00003
83 Torsion 6 5 4 20 -177.31604 0.00002
84 Torsion 6 5 11 12 -1.46646 0.00000
85 Torsion 6 5 11 13 178.69316 -0.00001
86 Torsion 6 7 8 9 -52.80729 -0.00014
87 Torsion 6 7 8 10 125.86596 -0.00010
88 Torsion 7 2 1 17 167.89846 -0.00016
89 Torsion 7 2 1 18 46.54212 -0.00013
90 Torsion 7 2 1 19 -71.65531 -0.00015
91 Torsion 7 2 3 14 178.59445 -0.00002
92 Torsion 7 6 5 11 178.59138 -0.00002
93 Torsion 8 7 6 21 -0.15733 0.00001
94 Torsion 11 5 4 20 1.66088 0.00001
95 Torsion 11 5 6 21 -1.75635 0.00001
96 Torsion 14 3 4 20 -0.60817 0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.4D-05 step=-4.2D-04
****************************************************
* *
* 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 Sat Nov 14 00:53:40 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:53:44 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757253E+03 -0.40125E-05 0.26025E-03
20 -0.1682757361E+03 -0.23151E-06 0.39525E-06
30 -0.1682757366E+03 -0.82071E-07 0.20040E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:54:03 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757366E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497074323E+02 ( -0.10707E+01/electron)
hartree energy : 0.3123805859E+03 ( 0.74376E+01/electron)
exc-corr energy : -0.4242002195E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763931148E+03 ( 0.83997E+01/ion)
kinetic (planewave) : 0.1178712218E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7268410739E+03 ( -0.17306E+02/electron)
V_nl (planewave) : -0.5659563130E+01 ( -0.13475E+00/electron)
V_Coul (planewave) : 0.6247611718E+03 ( 0.14875E+02/electron)
V_xc. (planewave) : -0.5510249971E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381524367E+01
orbital energies:
-0.2394673E+00 ( -6.516eV)
-0.2456468E+00 ( -6.684eV)
-0.2473671E+00 ( -6.731eV)
-0.2615096E+00 ( -7.116eV)
-0.2619301E+00 ( -7.128eV)
-0.2723110E+00 ( -7.410eV)
-0.2750881E+00 ( -7.486eV)
-0.2791595E+00 ( -7.596eV)
-0.2840233E+00 ( -7.729eV)
-0.2875774E+00 ( -7.825eV)
-0.2945867E+00 ( -8.016eV)
-0.3553533E+00 ( -9.670eV)
-0.3582981E+00 ( -9.750eV)
-0.3679474E+00 ( -10.012eV)
-0.3857594E+00 ( -10.497eV)
-0.4045436E+00 ( -11.008eV)
-0.4352715E+00 ( -11.844eV)
-0.4475281E+00 ( -12.178eV)
-0.4556927E+00 ( -12.400eV)
-0.4622293E+00 ( -12.578eV)
-0.4685029E+00 ( -12.749eV)
-0.4728719E+00 ( -12.868eV)
-0.4807205E+00 ( -13.081eV)
-0.4871662E+00 ( -13.257eV)
-0.4937344E+00 ( -13.435eV)
-0.5099814E+00 ( -13.877eV)
-0.5122768E+00 ( -13.940eV)
-0.5356855E+00 ( -14.577eV)
-0.5411566E+00 ( -14.726eV)
-0.6125237E+00 ( -16.668eV)
-0.6513014E+00 ( -17.723eV)
-0.6637857E+00 ( -18.063eV)
-0.6948828E+00 ( -18.909eV)
-0.7669049E+00 ( -20.869eV)
-0.7708201E+00 ( -20.975eV)
-0.8480718E+00 ( -23.077eV)
-0.9727384E+00 ( -26.470eV)
-0.9801181E+00 ( -26.671eV)
-0.9802471E+00 ( -26.674eV)
-0.1135249E+01 ( -30.892eV)
-0.1142419E+01 ( -31.087eV)
-0.1142924E+01 ( -31.101eV)
Total PSPW energy : -0.1682757366E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0165, 0.0038, 0.0243 )
spin down ( -0.0165, 0.0038, 0.0243 )
total ( -0.0165, 0.0038, 0.0243 )
ionic ( -0.0249, 0.0032, 0.0242 )
crystal ( -0.0162, -0.0219, -0.0141 )
== Crystal Dipole ==
mu = ( 0.0288, -2.1560, -3.2265 ) au
|mu| = 3.8807 au, 9.8631 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7064, -0.0485, -0.0082 ) au
|mu| = 0.7081 au, 1.7998 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.457184E+01
main loop : 0.188692E+02
epilogue : 0.377904E+01
total : 0.272201E+02
cputime/step: 0.343076E+00 ( 55 evalulations, 24 linesearches)
Time spent doing total step percent
total time : 0.272208E+02 0.494924E+00 100.0 %
i/o time : 0.705233E+01 0.128224E+00 25.9 %
FFTs : 0.101830E+01 0.185145E-01 3.7 %
dot products : 0.250271E+01 0.455039E-01 9.2 %
geodesic : 0.206704E+01 0.375825E-01 7.6 %
ffm_dgemm : 0.317212E+00 0.576750E-02 1.2 %
fmf_dgemm : 0.177451E+01 0.322639E-01 6.5 %
m_diagonalize : 0.842069E-02 0.153103E-03 0.0 %
exchange correlation : 0.118199E+01 0.214907E-01 4.3 %
local pseudopotentials : 0.185013E-02 0.336387E-04 0.0 %
non-local pseudopotentials : 0.420888E+01 0.765251E-01 15.5 %
hartree potentials : 0.132420E-01 0.240764E-03 0.0 %
ion-ion interaction : 0.419092E-02 0.761986E-04 0.0 %
structure factors : 0.147964E+00 0.269025E-02 0.5 %
phase factors : 0.135182E-03 0.245786E-05 0.0 %
masking and packing : 0.165154E+01 0.300280E-01 6.1 %
queue fft : 0.870629E+01 0.158296E+00 32.0 %
queue fft (serial) : 0.292587E+01 0.531977E-01 10.7 %
queue fft (message passing): 0.547982E+01 0.996330E-01 20.1 %
>>> JOB COMPLETED AT Sat Nov 14 00:54:07 2015 <<<
Line search:
step= 1.00 grad=-2.8D-06 hess= 6.3D-07 energy= -168.275737 mode=downhill
new step= 2.23 predicted energy= -168.275738
--------
Step 21
--------
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 -2.75553216 -0.08829030 0.01286885
2 C 6.0000 -1.26678699 -0.02970462 0.05726319
3 C 6.0000 -0.54171054 1.16055740 -0.01495583
4 C 6.0000 0.83466586 1.22570887 -0.04737773
5 C 6.0000 1.53991993 0.04687935 0.01175396
6 C 6.0000 0.90047318 -1.17181071 0.04520154
7 C 6.0000 -0.47602407 -1.18151980 0.06930306
8 N 7.0000 -1.10572611 -2.52276956 0.08996896
9 O 8.0000 -0.74587042 -3.30490017 -0.77990521
10 O 8.0000 -1.91210215 -2.75789684 0.98082548
11 N 7.0000 3.01672363 0.08826254 0.01776828
12 O 8.0000 3.60374059 -0.98574322 0.08125770
13 O 8.0000 3.54558691 1.19261112 -0.03653935
14 N 7.0000 -1.23509002 2.46602221 -0.06836528
15 O 8.0000 -0.92395897 3.20789864 -0.99129904
16 O 8.0000 -2.03765282 2.71550192 0.82319677
17 H 1.0000 -3.20143378 0.86844667 0.21494823
18 H 1.0000 -3.13074887 -0.80287087 0.72776775
19 H 1.0000 -3.07712481 -0.41706421 -0.96983013
20 H 1.0000 1.34649447 2.16433501 -0.11782784
21 H 1.0000 1.46506661 -2.08229223 0.04407925
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.1703574315
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4127489921 0.4948312980 3.0223783838
****************************************************
* *
* 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 Sat Nov 14 00:54:07 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:54:12 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757200E+03 -0.60091E-05 0.39081E-03
20 -0.1682757365E+03 -0.37069E-06 0.63705E-06
30 -0.1682757375E+03 -0.79371E-07 0.59391E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:54:32 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757375E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496947355E+02 ( -0.10707E+01/electron)
hartree energy : 0.3123665092E+03 ( 0.74373E+01/electron)
exc-corr energy : -0.4241956368E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763779125E+03 ( 0.83989E+01/ion)
kinetic (planewave) : 0.1178691658E+03 ( 0.28064E+01/electron)
V_local (planewave) : -0.7268106062E+03 ( -0.17305E+02/electron)
V_nl (planewave) : -0.5659155130E+01 ( -0.13474E+00/electron)
V_Coul (planewave) : 0.6247330184E+03 ( 0.14875E+02/electron)
V_xc. (planewave) : -0.5510189645E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381520249E+01
orbital energies:
-0.2394707E+00 ( -6.516eV)
-0.2456342E+00 ( -6.684eV)
-0.2473754E+00 ( -6.731eV)
-0.2615137E+00 ( -7.116eV)
-0.2619253E+00 ( -7.127eV)
-0.2722871E+00 ( -7.409eV)
-0.2750672E+00 ( -7.485eV)
-0.2791439E+00 ( -7.596eV)
-0.2840182E+00 ( -7.729eV)
-0.2875655E+00 ( -7.825eV)
-0.2945491E+00 ( -8.015eV)
-0.3553972E+00 ( -9.671eV)
-0.3582597E+00 ( -9.749eV)
-0.3679608E+00 ( -10.013eV)
-0.3857614E+00 ( -10.497eV)
-0.4044929E+00 ( -11.007eV)
-0.4352832E+00 ( -11.845eV)
-0.4475253E+00 ( -12.178eV)
-0.4556801E+00 ( -12.400eV)
-0.4622107E+00 ( -12.577eV)
-0.4685181E+00 ( -12.749eV)
-0.4728793E+00 ( -12.868eV)
-0.4807112E+00 ( -13.081eV)
-0.4871241E+00 ( -13.255eV)
-0.4937150E+00 ( -13.435eV)
-0.5099718E+00 ( -13.877eV)
-0.5122351E+00 ( -13.939eV)
-0.5356939E+00 ( -14.577eV)
-0.5411230E+00 ( -14.725eV)
-0.6125240E+00 ( -16.668eV)
-0.6512820E+00 ( -17.722eV)
-0.6637587E+00 ( -18.062eV)
-0.6948738E+00 ( -18.909eV)
-0.7668818E+00 ( -20.868eV)
-0.7707948E+00 ( -20.975eV)
-0.8480460E+00 ( -23.077eV)
-0.9726821E+00 ( -26.468eV)
-0.9800305E+00 ( -26.668eV)
-0.9802977E+00 ( -26.675eV)
-0.1135186E+01 ( -30.890eV)
-0.1142275E+01 ( -31.083eV)
-0.1143011E+01 ( -31.103eV)
Total PSPW energy : -0.1682757375E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0163, 0.0037, 0.0248 )
spin down ( -0.0163, 0.0037, 0.0248 )
total ( -0.0163, 0.0037, 0.0248 )
ionic ( -0.0247, 0.0032, 0.0247 )
crystal ( -0.0149, -0.0197, -0.0122 )
== Crystal Dipole ==
mu = ( 0.1200, -1.9711, -3.1106 ) au
|mu| = 3.6845 au, 9.3645 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7072, -0.0480, -0.0094 ) au
|mu| = 0.7089 au, 1.8018 Debye
Translation force removed: ( -0.00004 -0.00005 -0.00002)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000021 -0.000009 0.000075 )
2 C ( 0.000090 -0.000033 -0.000242 )
3 C ( -0.000005 -0.000039 0.000427 )
4 C ( -0.000001 -0.000078 0.000070 )
5 C ( -0.000008 -0.000055 -0.000004 )
6 C ( -0.000021 0.000067 -0.000105 )
7 C ( 0.000048 0.000168 -0.000208 )
8 N ( 0.000174 -0.000016 -0.000166 )
9 O ( -0.000006 -0.000085 0.000256 )
10 O ( -0.000279 0.000098 -0.000005 )
11 N ( 0.000133 0.000010 0.000176 )
12 O ( -0.000167 0.000014 -0.000068 )
13 O ( -0.000023 -0.000054 -0.000079 )
14 N ( 0.000002 0.000055 0.000148 )
15 O ( -0.000107 -0.000048 0.000001 )
16 O ( 0.000211 0.000006 -0.000277 )
17 H ( 0.000036 0.000156 -0.000259 )
18 H ( 0.000010 0.000271 0.000286 )
19 H ( 0.000039 -0.000263 0.000135 )
20 H ( 0.000009 -0.000006 0.000102 )
21 H ( 0.000010 -0.000001 0.000136 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.109408E-02
|F|/nion = 0.520993E-04
max|Fatom|= 0.428388E-03 ( 0.022eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.454705E+01
main loop : 0.203398E+02
epilogue : 0.381783E+01
total : 0.287047E+02
cputime/step: 0.344742E+00 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.287055E+02 0.486533E+00 100.0 %
i/o time : 0.707083E+01 0.119845E+00 24.6 %
FFTs : 0.109282E+01 0.185223E-01 3.8 %
dot products : 0.275101E+01 0.466273E-01 9.6 %
geodesic : 0.225968E+01 0.382997E-01 7.9 %
ffm_dgemm : 0.342250E+00 0.580085E-02 1.2 %
fmf_dgemm : 0.193926E+01 0.328689E-01 6.8 %
m_diagonalize : 0.911163E-02 0.154434E-03 0.0 %
exchange correlation : 0.127110E+01 0.215440E-01 4.4 %
local pseudopotentials : 0.400209E-02 0.678321E-04 0.0 %
non-local pseudopotentials : 0.461542E+01 0.782275E-01 16.1 %
hartree potentials : 0.142179E-01 0.240981E-03 0.0 %
ion-ion interaction : 0.730181E-02 0.123759E-03 0.0 %
structure factors : 0.163228E+00 0.276657E-02 0.6 %
phase factors : 0.125169E-03 0.212150E-05 0.0 %
masking and packing : 0.175759E+01 0.297897E-01 6.1 %
queue fft : 0.929020E+01 0.157461E+00 32.4 %
queue fft (serial) : 0.313177E+01 0.530808E-01 10.9 %
queue fft (message passing): 0.583447E+01 0.988894E-01 20.3 %
>>> JOB COMPLETED AT Sat Nov 14 00:54:36 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -168.27573750 -3.1D-06 0.00030 0.00007 0.00315 0.01201 1371.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49056 0.00008
2 Stretch 1 17 1.07471 -0.00005
3 Stretch 1 18 1.07819 -0.00002
4 Stretch 1 19 1.08499 0.00003
5 Stretch 2 3 1.39559 0.00016
6 Stretch 2 7 1.39719 0.00014
7 Stretch 3 4 1.37830 0.00008
8 Stretch 3 14 1.47914 0.00003
9 Stretch 4 5 1.37496 0.00008
10 Stretch 4 20 1.07142 0.00001
11 Stretch 5 6 1.37667 0.00008
12 Stretch 5 11 1.47740 0.00008
13 Stretch 6 7 1.37674 0.00006
14 Stretch 6 21 1.07133 -0.00000
15 Stretch 7 8 1.48186 -0.00007
16 Stretch 8 9 1.22389 0.00008
17 Stretch 8 10 1.22440 -0.00011
18 Stretch 11 12 1.22561 0.00012
19 Stretch 11 13 1.22566 0.00004
20 Stretch 14 15 1.22433 0.00009
21 Stretch 14 16 1.22525 0.00030
22 Bend 1 2 3 123.42852 0.00003
23 Bend 1 2 7 122.21747 0.00002
24 Bend 2 1 17 111.95064 0.00003
25 Bend 2 1 18 110.72506 0.00003
26 Bend 2 1 19 109.56801 -0.00001
27 Bend 2 3 4 124.08037 -0.00001
28 Bend 2 3 14 120.73376 0.00006
29 Bend 2 7 6 124.04908 0.00000
30 Bend 2 7 8 120.38292 0.00008
31 Bend 3 2 7 114.17289 -0.00005
32 Bend 3 4 5 118.07797 0.00002
33 Bend 3 4 20 121.33222 0.00000
34 Bend 3 14 15 116.28833 -0.00005
35 Bend 3 14 16 117.41860 -0.00000
36 Bend 4 3 14 115.18538 -0.00004
37 Bend 4 5 6 121.45079 0.00001
38 Bend 4 5 11 119.26704 -0.00002
39 Bend 5 4 20 120.58977 -0.00002
40 Bend 5 6 7 118.10404 0.00003
41 Bend 5 6 21 120.49910 -0.00001
42 Bend 5 11 12 117.02850 0.00009
43 Bend 5 11 13 117.15373 -0.00003
44 Bend 6 5 11 119.27488 0.00001
45 Bend 6 7 8 115.56231 -0.00008
46 Bend 7 6 21 121.39495 -0.00003
47 Bend 7 8 9 116.33125 -0.00010
48 Bend 7 8 10 117.63400 0.00005
49 Bend 9 8 10 126.01884 0.00005
50 Bend 12 11 13 125.81727 -0.00006
51 Bend 15 14 16 126.27096 0.00005
52 Bend 17 1 18 108.71987 -0.00001
53 Bend 17 1 19 108.48648 -0.00002
54 Bend 18 1 19 107.25128 -0.00002
55 Torsion 1 2 3 4 -176.36868 0.00005
56 Torsion 1 2 3 14 3.36555 0.00004
57 Torsion 1 2 7 6 176.74931 -0.00004
58 Torsion 1 2 7 8 -2.34304 -0.00005
59 Torsion 2 3 4 5 -0.84529 -0.00002
60 Torsion 2 3 4 20 179.07615 -0.00002
61 Torsion 2 3 14 15 -126.78638 -0.00006
62 Torsion 2 3 14 16 54.81574 0.00001
63 Torsion 2 7 6 5 0.23131 0.00000
64 Torsion 2 7 6 21 -179.26791 0.00000
65 Torsion 2 7 8 9 126.76544 -0.00008
66 Torsion 2 7 8 10 -54.59723 -0.00013
67 Torsion 3 2 1 17 -17.09171 -0.00017
68 Torsion 3 2 1 18 -138.58904 -0.00019
69 Torsion 3 2 1 19 103.31108 -0.00018
70 Torsion 3 2 7 6 1.48537 0.00001
71 Torsion 3 2 7 8 -177.60699 -0.00000
72 Torsion 3 4 5 6 2.72100 0.00003
73 Torsion 3 4 5 11 -178.26880 0.00004
74 Torsion 4 3 2 7 -1.16990 -0.00000
75 Torsion 4 3 14 15 52.97037 -0.00006
76 Torsion 4 3 14 16 -125.42751 0.00001
77 Torsion 4 5 6 7 -2.43183 -0.00002
78 Torsion 4 5 6 21 177.07206 -0.00002
79 Torsion 4 5 11 12 179.48023 -0.00007
80 Torsion 4 5 11 13 -0.27925 0.00004
81 Torsion 5 4 3 14 179.40716 -0.00001
82 Torsion 5 6 7 8 179.36336 0.00001
83 Torsion 6 5 4 20 -177.20104 0.00003
84 Torsion 6 5 11 12 -1.48779 -0.00005
85 Torsion 6 5 11 13 178.75273 0.00006
86 Torsion 6 7 8 9 -52.40093 -0.00009
87 Torsion 6 7 8 10 126.23640 -0.00014
88 Torsion 7 2 1 17 168.08666 -0.00012
89 Torsion 7 2 1 18 46.58933 -0.00014
90 Torsion 7 2 1 19 -71.51055 -0.00013
91 Torsion 7 2 3 14 178.56432 -0.00001
92 Torsion 7 6 5 11 178.55805 -0.00003
93 Torsion 8 7 6 21 -0.13586 0.00001
94 Torsion 11 5 4 20 1.80916 0.00004
95 Torsion 11 5 6 21 -1.93806 -0.00004
96 Torsion 14 3 4 20 -0.67141 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.4D-05 step=-4.2D-04
****************************************************
* *
* 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 Sat Nov 14 00:54:36 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:54:40 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757237E+03 -0.56918E-05 0.41378E-03
20 -0.1682757393E+03 -0.35438E-06 0.51709E-06
30 -0.1682757403E+03 -0.78746E-07 0.73830E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:55:00 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757403E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496982751E+02 ( -0.10707E+01/electron)
hartree energy : 0.3123876616E+03 ( 0.74378E+01/electron)
exc-corr energy : -0.4242011049E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1763992368E+03 ( 0.84000E+01/ion)
kinetic (planewave) : 0.1178714527E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7268543989E+03 ( -0.17306E+02/electron)
V_nl (planewave) : -0.5659581945E+01 ( -0.13475E+00/electron)
V_Coul (planewave) : 0.6247753232E+03 ( 0.14876E+02/electron)
V_xc. (planewave) : -0.5510262254E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381515850E+01
orbital energies:
-0.2394523E+00 ( -6.516eV)
-0.2456720E+00 ( -6.685eV)
-0.2473711E+00 ( -6.731eV)
-0.2615103E+00 ( -7.116eV)
-0.2619214E+00 ( -7.127eV)
-0.2722630E+00 ( -7.409eV)
-0.2750648E+00 ( -7.485eV)
-0.2791686E+00 ( -7.597eV)
-0.2839912E+00 ( -7.728eV)
-0.2875409E+00 ( -7.824eV)
-0.2945362E+00 ( -8.015eV)
-0.3554040E+00 ( -9.671eV)
-0.3582532E+00 ( -9.749eV)
-0.3679527E+00 ( -10.013eV)
-0.3857606E+00 ( -10.497eV)
-0.4044849E+00 ( -11.007eV)
-0.4353073E+00 ( -11.845eV)
-0.4475097E+00 ( -12.177eV)
-0.4556959E+00 ( -12.400eV)
-0.4622004E+00 ( -12.577eV)
-0.4685209E+00 ( -12.749eV)
-0.4728952E+00 ( -12.868eV)
-0.4807160E+00 ( -13.081eV)
-0.4871470E+00 ( -13.256eV)
-0.4937260E+00 ( -13.435eV)
-0.5099795E+00 ( -13.877eV)
-0.5122290E+00 ( -13.939eV)
-0.5356918E+00 ( -14.577eV)
-0.5411211E+00 ( -14.725eV)
-0.6125160E+00 ( -16.668eV)
-0.6512926E+00 ( -17.723eV)
-0.6637667E+00 ( -18.062eV)
-0.6948736E+00 ( -18.909eV)
-0.7669014E+00 ( -20.869eV)
-0.7708065E+00 ( -20.975eV)
-0.8480798E+00 ( -23.078eV)
-0.9727373E+00 ( -26.470eV)
-0.9800315E+00 ( -26.668eV)
-0.9802707E+00 ( -26.675eV)
-0.1135209E+01 ( -30.891eV)
-0.1142313E+01 ( -31.084eV)
-0.1143028E+01 ( -31.104eV)
Total PSPW energy : -0.1682757403E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0164, 0.0036, 0.0245 )
spin down ( -0.0164, 0.0036, 0.0245 )
total ( -0.0164, 0.0036, 0.0245 )
ionic ( -0.0248, 0.0031, 0.0244 )
crystal ( -0.0150, -0.0204, -0.0137 )
== Crystal Dipole ==
mu = ( 0.1208, -2.0202, -3.2073 ) au
|mu| = 3.7924 au, 9.6389 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7059, -0.0475, -0.0071 ) au
|mu| = 0.7076 au, 1.7984 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.454239E+01
main loop : 0.201509E+02
epilogue : 0.392682E+01
total : 0.286201E+02
cputime/step: 0.341541E+00 ( 59 evalulations, 26 linesearches)
Time spent doing total step percent
total time : 0.286209E+02 0.485100E+00 100.0 %
i/o time : 0.717365E+01 0.121587E+00 25.1 %
FFTs : 0.108033E+01 0.183106E-01 3.8 %
dot products : 0.266616E+01 0.451891E-01 9.3 %
geodesic : 0.224114E+01 0.379854E-01 7.8 %
ffm_dgemm : 0.339723E+00 0.575802E-02 1.2 %
fmf_dgemm : 0.193877E+01 0.328605E-01 6.8 %
m_diagonalize : 0.891159E-02 0.151044E-03 0.0 %
exchange correlation : 0.126311E+01 0.214087E-01 4.4 %
local pseudopotentials : 0.188088E-02 0.318794E-04 0.0 %
non-local pseudopotentials : 0.451183E+01 0.764717E-01 15.8 %
hartree potentials : 0.142462E-01 0.241461E-03 0.0 %
ion-ion interaction : 0.429988E-02 0.728793E-04 0.0 %
structure factors : 0.159261E+00 0.269934E-02 0.6 %
phase factors : 0.128983E-03 0.218616E-05 0.0 %
masking and packing : 0.177873E+01 0.301480E-01 6.2 %
queue fft : 0.926196E+01 0.156982E+00 32.4 %
queue fft (serial) : 0.314042E+01 0.532275E-01 11.0 %
queue fft (message passing): 0.580076E+01 0.983179E-01 20.3 %
>>> JOB COMPLETED AT Sat Nov 14 00:55:04 2015 <<<
Line search:
step= 1.00 grad=-3.2D-06 hess= 3.6D-07 energy= -168.275740 mode=restrict
new step= 4.00 predicted energy= -168.275744
--------
Step 22
--------
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 -2.75490516 -0.08798775 0.01219031
2 C 6.0000 -1.26649419 -0.02957780 0.05670127
3 C 6.0000 -0.54147443 1.16053862 -0.01323508
4 C 6.0000 0.83459407 1.22628690 -0.04434644
5 C 6.0000 1.53989149 0.04758114 0.01255342
6 C 6.0000 0.90064999 -1.17065583 0.04989065
7 C 6.0000 -0.47568496 -1.18098409 0.07123073
8 N 7.0000 -1.10491546 -2.52231585 0.08979638
9 O 8.0000 -0.73527916 -3.30817517 -0.77228326
10 O 8.0000 -1.92253127 -2.75460938 0.97097866
11 N 7.0000 3.01676005 0.08751031 0.01464413
12 O 8.0000 3.60100453 -0.98802065 0.07377488
13 O 8.0000 3.54700196 1.19107999 -0.04287609
14 N 7.0000 -1.23555722 2.46571091 -0.06715137
15 O 8.0000 -0.92639610 3.20689817 -0.99136428
16 O 8.0000 -2.03828053 2.71558742 0.82343066
17 H 1.0000 -3.20042317 0.86878388 0.21541726
18 H 1.0000 -3.12967471 -0.80432445 0.72563658
19 H 1.0000 -3.07644357 -0.41574724 -0.97093503
20 H 1.0000 1.34612211 2.16515365 -0.11337061
21 H 1.0000 1.46494521 -2.08137158 0.04941982
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.3436216477
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4494641864 0.4575443636 2.8920096018
****************************************************
* *
* 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 Sat Nov 14 00:55:05 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:55:09 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682755915E+03 -0.51176E-04 0.37219E-02
20 -0.1682757312E+03 -0.30270E-05 0.43993E-05
30 -0.1682757410E+03 -0.25639E-06 0.10541E-05
40 -0.1682757419E+03 -0.91463E-07 0.53413E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:55:37 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757419E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4497096123E+02 ( -0.10707E+01/electron)
hartree energy : 0.3124513666E+03 ( 0.74393E+01/electron)
exc-corr energy : -0.4242174527E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764635366E+03 ( 0.84030E+01/ion)
kinetic (planewave) : 0.1178782614E+03 ( 0.28066E+01/electron)
V_local (planewave) : -0.7269863454E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5660815799E+01 ( -0.13478E+00/electron)
V_Coul (planewave) : 0.6249027333E+03 ( 0.14879E+02/electron)
V_xc. (planewave) : -0.5510479470E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381503431E+01
orbital energies:
-0.2394017E+00 ( -6.515eV)
-0.2457816E+00 ( -6.688eV)
-0.2473603E+00 ( -6.731eV)
-0.2614982E+00 ( -7.116eV)
-0.2619177E+00 ( -7.127eV)
-0.2721899E+00 ( -7.407eV)
-0.2750594E+00 ( -7.485eV)
-0.2792393E+00 ( -7.599eV)
-0.2839218E+00 ( -7.726eV)
-0.2874746E+00 ( -7.823eV)
-0.2944957E+00 ( -8.014eV)
-0.3554231E+00 ( -9.672eV)
-0.3582264E+00 ( -9.748eV)
-0.3679273E+00 ( -10.012eV)
-0.3857488E+00 ( -10.497eV)
-0.4044594E+00 ( -11.006eV)
-0.4353829E+00 ( -11.847eV)
-0.4474599E+00 ( -12.176eV)
-0.4557444E+00 ( -12.402eV)
-0.4621724E+00 ( -12.576eV)
-0.4685369E+00 ( -12.750eV)
-0.4729435E+00 ( -12.870eV)
-0.4807323E+00 ( -13.081eV)
-0.4872116E+00 ( -13.258eV)
-0.4937627E+00 ( -13.436eV)
-0.5100037E+00 ( -13.878eV)
-0.5122109E+00 ( -13.938eV)
-0.5356840E+00 ( -14.577eV)
-0.5411220E+00 ( -14.725eV)
-0.6124909E+00 ( -16.667eV)
-0.6513191E+00 ( -17.723eV)
-0.6637911E+00 ( -18.063eV)
-0.6948721E+00 ( -18.909eV)
-0.7669616E+00 ( -20.870eV)
-0.7708369E+00 ( -20.976eV)
-0.8481778E+00 ( -23.080eV)
-0.9728984E+00 ( -26.474eV)
-0.9800617E+00 ( -26.669eV)
-0.9801800E+00 ( -26.672eV)
-0.1135275E+01 ( -30.893eV)
-0.1142456E+01 ( -31.088eV)
-0.1143068E+01 ( -31.105eV)
Total PSPW energy : -0.1682757419E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0167, 0.0033, 0.0235 )
spin down ( -0.0167, 0.0033, 0.0235 )
total ( -0.0167, 0.0033, 0.0235 )
ionic ( -0.0251, 0.0028, 0.0235 )
crystal ( -0.0139, -0.0206, -0.0133 )
== Crystal Dipole ==
mu = ( 0.2375, -2.0090, -3.0881 ) au
|mu| = 3.6917 au, 9.3829 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7022, -0.0447, -0.0010 ) au
|mu| = 0.7036 au, 1.7883 Debye
Translation force removed: ( -0.00002 -0.00005 0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000153 0.000023 -0.000078 )
2 C ( -0.000027 -0.000041 0.000049 )
3 C ( -0.000191 0.000254 0.000364 )
4 C ( 0.000152 0.000027 -0.000194 )
5 C ( 0.000140 0.000056 0.000470 )
6 C ( -0.000048 -0.000293 -0.000636 )
7 C ( 0.000037 0.000039 -0.000259 )
8 N ( -0.000100 -0.000159 -0.000137 )
9 O ( 0.000281 -0.000172 0.000063 )
10 O ( -0.000390 0.000302 0.000343 )
11 N ( -0.000292 0.000098 -0.000386 )
12 O ( 0.000390 0.000185 0.000279 )
13 O ( 0.000076 -0.000331 0.000174 )
14 N ( -0.000010 0.000115 -0.000438 )
15 O ( 0.000139 -0.000106 -0.000084 )
16 O ( -0.000070 0.000004 0.000273 )
17 H ( -0.000020 0.000069 -0.000303 )
18 H ( -0.000033 0.000442 0.000236 )
19 H ( -0.000021 -0.000205 0.000107 )
20 H ( 0.000008 0.000013 -0.000027 )
21 H ( -0.000004 0.000058 0.000093 )
C.O.M. ( 0.000000 -0.000000 -0.000000 )
===============================================
|F| = 0.174787E-02
|F|/nion = 0.832319E-04
max|Fatom|= 0.701902E-03 ( 0.036eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.456802E+01
main loop : 0.278214E+02
epilogue : 0.377822E+01
total : 0.361677E+02
cputime/step: 0.343474E+00 ( 81 evalulations, 36 linesearches)
Time spent doing total step percent
total time : 0.361684E+02 0.446524E+00 100.0 %
i/o time : 0.705562E+01 0.871064E-01 19.5 %
FFTs : 0.150297E+01 0.185552E-01 4.2 %
dot products : 0.374446E+01 0.462279E-01 10.4 %
geodesic : 0.309418E+01 0.381998E-01 8.6 %
ffm_dgemm : 0.471135E+00 0.581648E-02 1.3 %
fmf_dgemm : 0.266536E+01 0.329056E-01 7.4 %
m_diagonalize : 0.120759E-01 0.149085E-03 0.0 %
exchange correlation : 0.175993E+01 0.217275E-01 4.9 %
local pseudopotentials : 0.398231E-02 0.491643E-04 0.0 %
non-local pseudopotentials : 0.630326E+01 0.778180E-01 17.4 %
hartree potentials : 0.194914E-01 0.240635E-03 0.1 %
ion-ion interaction : 0.882888E-02 0.108998E-03 0.0 %
structure factors : 0.222170E+00 0.274284E-02 0.6 %
phase factors : 0.126839E-03 0.156591E-05 0.0 %
masking and packing : 0.239957E+01 0.296244E-01 6.6 %
queue fft : 0.126999E+02 0.156788E+00 35.1 %
queue fft (serial) : 0.429574E+01 0.530338E-01 11.9 %
queue fft (message passing): 0.796472E+01 0.983299E-01 22.0 %
>>> JOB COMPLETED AT Sat Nov 14 00:55:41 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -168.27574188 -4.4D-06 0.00039 0.00012 0.00601 0.02006 1436.4
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 1.49022 -0.00019
2 Stretch 1 17 1.07480 0.00003
3 Stretch 1 18 1.07824 0.00008
4 Stretch 1 19 1.08506 0.00004
5 Stretch 2 3 1.39532 -0.00005
6 Stretch 2 7 1.39690 -0.00025
7 Stretch 3 4 1.37799 -0.00021
8 Stretch 3 14 1.47923 0.00005
9 Stretch 4 5 1.37478 -0.00014
10 Stretch 4 20 1.07140 -0.00001
11 Stretch 5 6 1.37627 -0.00028
12 Stretch 5 11 1.47741 -0.00019
13 Stretch 6 7 1.37654 -0.00026
14 Stretch 6 21 1.07137 0.00004
15 Stretch 7 8 1.48170 -0.00015
16 Stretch 8 9 1.22368 -0.00022
17 Stretch 8 10 1.22431 -0.00039
18 Stretch 11 12 1.22540 -0.00002
19 Stretch 11 13 1.22570 0.00025
20 Stretch 14 15 1.22438 0.00005
21 Stretch 14 16 1.22472 -0.00032
22 Bend 1 2 3 123.42950 0.00011
23 Bend 1 2 7 122.23773 -0.00009
24 Bend 2 1 17 111.92973 -0.00001
25 Bend 2 1 18 110.69727 -0.00000
26 Bend 2 1 19 109.56497 -0.00004
27 Bend 2 3 4 124.10499 -0.00004
28 Bend 2 3 14 120.70291 0.00005
29 Bend 2 7 6 124.03422 0.00001
30 Bend 2 7 8 120.39045 0.00006
31 Bend 3 2 7 114.16716 -0.00001
32 Bend 3 4 5 118.06459 -0.00008
33 Bend 3 4 20 121.33489 0.00005
34 Bend 3 14 15 116.30555 0.00003
35 Bend 3 14 16 117.45529 0.00010
36 Bend 4 3 14 115.19130 -0.00001
37 Bend 4 5 6 121.45047 0.00006
38 Bend 4 5 11 119.32239 0.00015
39 Bend 5 4 20 120.60033 0.00003
40 Bend 5 6 7 118.12952 0.00007
41 Bend 5 6 21 120.51650 -0.00000
42 Bend 5 11 12 116.93319 -0.00029
43 Bend 5 11 13 117.17523 0.00003
44 Bend 6 5 11 119.22154 -0.00021
45 Bend 6 7 8 115.56853 -0.00007
46 Bend 7 6 21 121.34938 -0.00006
47 Bend 7 8 9 116.37622 -0.00004
48 Bend 7 8 10 117.66992 0.00019
49 Bend 9 8 10 125.93961 -0.00015
50 Bend 12 11 13 125.89158 0.00027
51 Bend 15 14 16 126.22016 -0.00013
52 Bend 17 1 18 108.79694 0.00005
53 Bend 17 1 19 108.50466 0.00002
54 Bend 18 1 19 107.20793 -0.00002
55 Torsion 1 2 3 4 -176.42850 0.00006
56 Torsion 1 2 3 14 3.23000 0.00001
57 Torsion 1 2 7 6 176.87770 -0.00002
58 Torsion 1 2 7 8 -2.13052 0.00003
59 Torsion 2 3 4 5 -0.78602 0.00001
60 Torsion 2 3 4 20 179.05671 -0.00005
61 Torsion 2 3 14 15 -126.55687 0.00005
62 Torsion 2 3 14 16 54.92910 -0.00004
63 Torsion 2 7 6 5 0.03132 -0.00006
64 Torsion 2 7 6 21 -179.19239 0.00003
65 Torsion 2 7 8 9 127.29743 -0.00017
66 Torsion 2 7 8 10 -53.99328 -0.00011
67 Torsion 3 2 1 17 -17.04912 -0.00015
68 Torsion 3 2 1 18 -138.61110 -0.00021
69 Torsion 3 2 1 19 103.36092 -0.00016
70 Torsion 3 2 7 6 1.40704 0.00001
71 Torsion 3 2 7 8 -177.60118 0.00006
72 Torsion 3 4 5 6 2.36162 -0.00007
73 Torsion 3 4 5 11 -178.50649 -0.00008
74 Torsion 4 3 2 7 -1.01918 0.00002
75 Torsion 4 3 14 15 53.13064 -0.00000
76 Torsion 4 3 14 16 -125.38339 -0.00009
77 Torsion 4 5 6 7 -2.00631 0.00009
78 Torsion 4 5 6 21 177.22413 -0.00000
79 Torsion 4 5 11 12 179.61388 0.00013
80 Torsion 4 5 11 13 -0.39026 -0.00009
81 Torsion 5 4 3 14 179.53848 0.00006
82 Torsion 5 6 7 8 179.08294 -0.00011
83 Torsion 6 5 4 20 -177.48232 -0.00001
84 Torsion 6 5 11 12 -1.23468 0.00013
85 Torsion 6 5 11 13 178.76118 -0.00009
86 Torsion 6 7 8 9 -51.79146 -0.00013
87 Torsion 6 7 8 10 126.91784 -0.00006
88 Torsion 7 2 1 17 167.90341 -0.00011
89 Torsion 7 2 1 18 46.34143 -0.00017
90 Torsion 7 2 1 19 -71.68655 -0.00012
91 Torsion 7 2 3 14 178.63932 -0.00003
92 Torsion 7 6 5 11 178.86094 0.00009
93 Torsion 8 7 6 21 -0.14077 -0.00001
94 Torsion 11 5 4 20 1.64958 -0.00001
95 Torsion 11 5 6 21 -1.90862 -0.00000
96 Torsion 14 3 4 20 -0.61879 0.00000
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.4D-05 step=-4.2D-04
****************************************************
* *
* 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 Sat Nov 14 00:55:41 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:55:45 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757301E+03 -0.60025E-05 0.41365E-03
20 -0.1682757460E+03 -0.32743E-06 0.52296E-06
30 -0.1682757468E+03 -0.99904E-07 0.50208E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:56:05 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757468E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496946199E+02 ( -0.10707E+01/electron)
hartree energy : 0.3124319072E+03 ( 0.74389E+01/electron)
exc-corr energy : -0.4242122684E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764427347E+03 ( 0.84020E+01/ion)
kinetic (planewave) : 0.1178759967E+03 ( 0.28066E+01/electron)
V_local (planewave) : -0.7269446885E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5660470062E+01 ( -0.13477E+00/electron)
V_Coul (planewave) : 0.6248638143E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510411443E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381498043E+01
orbital energies:
-0.2394418E+00 ( -6.516eV)
-0.2457042E+00 ( -6.686eV)
-0.2473974E+00 ( -6.732eV)
-0.2615240E+00 ( -7.116eV)
-0.2618866E+00 ( -7.126eV)
-0.2721932E+00 ( -7.407eV)
-0.2750418E+00 ( -7.484eV)
-0.2791936E+00 ( -7.597eV)
-0.2839132E+00 ( -7.726eV)
-0.2874913E+00 ( -7.823eV)
-0.2944655E+00 ( -8.013eV)
-0.3553875E+00 ( -9.671eV)
-0.3582122E+00 ( -9.748eV)
-0.3679149E+00 ( -10.012eV)
-0.3857188E+00 ( -10.496eV)
-0.4044264E+00 ( -11.005eV)
-0.4353738E+00 ( -11.847eV)
-0.4474485E+00 ( -12.176eV)
-0.4557146E+00 ( -12.401eV)
-0.4621757E+00 ( -12.577eV)
-0.4685628E+00 ( -12.750eV)
-0.4729572E+00 ( -12.870eV)
-0.4807127E+00 ( -13.081eV)
-0.4872117E+00 ( -13.258eV)
-0.4937394E+00 ( -13.435eV)
-0.5099734E+00 ( -13.877eV)
-0.5121618E+00 ( -13.937eV)
-0.5356858E+00 ( -14.577eV)
-0.5411026E+00 ( -14.724eV)
-0.6124732E+00 ( -16.666eV)
-0.6512923E+00 ( -17.723eV)
-0.6637538E+00 ( -18.062eV)
-0.6948270E+00 ( -18.907eV)
-0.7669001E+00 ( -20.869eV)
-0.7708071E+00 ( -20.975eV)
-0.8481198E+00 ( -23.079eV)
-0.9728514E+00 ( -26.473eV)
-0.9800859E+00 ( -26.670eV)
-0.9801611E+00 ( -26.672eV)
-0.1135325E+01 ( -30.894eV)
-0.1142496E+01 ( -31.089eV)
-0.1142906E+01 ( -31.100eV)
Total PSPW energy : -0.1682757468E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0165, 0.0031, 0.0238 )
spin down ( -0.0165, 0.0031, 0.0238 )
total ( -0.0165, 0.0031, 0.0238 )
ionic ( -0.0249, 0.0026, 0.0237 )
crystal ( -0.0136, -0.0205, -0.0126 )
== Crystal Dipole ==
mu = ( 0.2480, -1.9883, -3.0533 ) au
|mu| = 3.6520 au, 9.2820 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7029, -0.0442, -0.0038 ) au
|mu| = 0.7043 au, 1.7901 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.456363E+01
main loop : 0.195492E+02
epilogue : 0.378616E+01
total : 0.278989E+02
cputime/step: 0.342968E+00 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.278998E+02 0.489469E+00 100.0 %
i/o time : 0.705969E+01 0.123854E+00 25.3 %
FFTs : 0.105772E+01 0.185565E-01 3.8 %
dot products : 0.258077E+01 0.452766E-01 9.3 %
geodesic : 0.215294E+01 0.377708E-01 7.7 %
ffm_dgemm : 0.327852E+00 0.575179E-02 1.2 %
fmf_dgemm : 0.185617E+01 0.325644E-01 6.7 %
m_diagonalize : 0.876235E-02 0.153725E-03 0.0 %
exchange correlation : 0.123216E+01 0.216168E-01 4.4 %
local pseudopotentials : 0.184488E-02 0.323664E-04 0.0 %
non-local pseudopotentials : 0.435174E+01 0.763463E-01 15.6 %
hartree potentials : 0.144601E-01 0.253686E-03 0.1 %
ion-ion interaction : 0.434399E-02 0.762103E-04 0.0 %
structure factors : 0.153027E+00 0.268468E-02 0.5 %
phase factors : 0.123024E-03 0.215832E-05 0.0 %
masking and packing : 0.171361E+01 0.300633E-01 6.1 %
queue fft : 0.903132E+01 0.158444E+00 32.4 %
queue fft (serial) : 0.306073E+01 0.536970E-01 11.0 %
queue fft (message passing): 0.566291E+01 0.993493E-01 20.3 %
>>> JOB COMPLETED AT Sat Nov 14 00:56:09 2015 <<<
Line search:
step= 1.00 grad=-6.7D-06 hess= 1.8D-06 energy= -168.275747 mode=downhill
new step= 1.88 predicted energy= -168.275748
--------
Step 23
--------
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 -2.75574054 -0.08695828 0.01212650
2 C 6.0000 -1.26700225 -0.02999924 0.05640893
3 C 6.0000 -0.54164025 1.16003733 -0.01395959
4 C 6.0000 0.83464473 1.22557666 -0.04586494
5 C 6.0000 1.54025318 0.04693397 0.01088787
6 C 6.0000 0.90081188 -1.17144112 0.04797537
7 C 6.0000 -0.47573331 -1.18159885 0.07042785
8 N 7.0000 -1.10505576 -2.52333519 0.09006787
9 O 8.0000 -0.73035402 -3.31175583 -0.76746426
10 O 8.0000 -1.92679846 -2.75273663 0.96910238
11 N 7.0000 3.01728763 0.08801546 0.01399204
12 O 8.0000 3.60380765 -0.98609077 0.07565569
13 O 8.0000 3.54660308 1.19183072 -0.04164300
14 N 7.0000 -1.23576049 2.46516883 -0.06678345
15 O 8.0000 -0.92587105 3.20758823 -0.98932751
16 O 8.0000 -2.03865811 2.71330165 0.82434843
17 H 1.0000 -3.19969561 0.87026261 0.21646598
18 H 1.0000 -3.13069894 -0.80284071 0.72568548
19 H 1.0000 -3.07839809 -0.41328179 -0.97098807
20 H 1.0000 1.34570145 2.16473175 -0.11447272
21 H 1.0000 1.46520678 -2.08204759 0.04746174
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2494858172
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4142118161 0.4122810241 2.9450876662
****************************************************
* *
* 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 Sat Nov 14 00:56:09 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:56:13 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757354E+03 -0.47187E-05 0.32366E-03
20 -0.1682757485E+03 -0.30544E-06 0.49837E-06
30 -0.1682757493E+03 -0.96258E-07 0.52073E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:56:33 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757493E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496811581E+02 ( -0.10707E+01/electron)
hartree energy : 0.3124148149E+03 ( 0.74384E+01/electron)
exc-corr energy : -0.4242077417E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764244350E+03 ( 0.84012E+01/ion)
kinetic (planewave) : 0.1178739952E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269080644E+03 ( -0.17307E+02/electron)
V_nl (planewave) : -0.5660155839E+01 ( -0.13477E+00/electron)
V_Coul (planewave) : 0.6248296298E+03 ( 0.14877E+02/electron)
V_xc. (planewave) : -0.5510352057E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381493100E+01
orbital energies:
-0.2394743E+00 ( -6.516eV)
-0.2456407E+00 ( -6.684eV)
-0.2474271E+00 ( -6.733eV)
-0.2615458E+00 ( -7.117eV)
-0.2618570E+00 ( -7.126eV)
-0.2721955E+00 ( -7.407eV)
-0.2750250E+00 ( -7.484eV)
-0.2791579E+00 ( -7.596eV)
-0.2839002E+00 ( -7.725eV)
-0.2874996E+00 ( -7.823eV)
-0.2944398E+00 ( -8.012eV)
-0.3553536E+00 ( -9.670eV)
-0.3582023E+00 ( -9.747eV)
-0.3679062E+00 ( -10.011eV)
-0.3856952E+00 ( -10.495eV)
-0.4043976E+00 ( -11.004eV)
-0.4353675E+00 ( -11.847eV)
-0.4474407E+00 ( -12.176eV)
-0.4556915E+00 ( -12.400eV)
-0.4621775E+00 ( -12.577eV)
-0.4685789E+00 ( -12.751eV)
-0.4729656E+00 ( -12.870eV)
-0.4806943E+00 ( -13.080eV)
-0.4872169E+00 ( -13.258eV)
-0.4937159E+00 ( -13.435eV)
-0.5099472E+00 ( -13.876eV)
-0.5121177E+00 ( -13.936eV)
-0.5356882E+00 ( -14.577eV)
-0.5410832E+00 ( -14.724eV)
-0.6124592E+00 ( -16.666eV)
-0.6512707E+00 ( -17.722eV)
-0.6637218E+00 ( -18.061eV)
-0.6947882E+00 ( -18.906eV)
-0.7668459E+00 ( -20.867eV)
-0.7707852E+00 ( -20.974eV)
-0.8480726E+00 ( -23.077eV)
-0.9728155E+00 ( -26.472eV)
-0.9800249E+00 ( -26.668eV)
-0.9802136E+00 ( -26.673eV)
-0.1135375E+01 ( -30.895eV)
-0.1142525E+01 ( -31.090eV)
-0.1142757E+01 ( -31.096eV)
Total PSPW energy : -0.1682757493E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0164, 0.0030, 0.0241 )
spin down ( -0.0164, 0.0030, 0.0241 )
total ( -0.0164, 0.0030, 0.0241 )
ionic ( -0.0248, 0.0025, 0.0240 )
crystal ( -0.0130, -0.0204, -0.0118 )
== Crystal Dipole ==
mu = ( 0.2865, -1.9643, -3.0169 ) au
|mu| = 3.6114 au, 9.1788 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7034, -0.0436, -0.0063 ) au
|mu| = 0.7048 au, 1.7913 Debye
Translation force removed: ( -0.00002 -0.00005 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000039 0.000066 0.000054 )
2 C ( 0.000174 -0.000124 -0.000062 )
3 C ( -0.000037 0.000073 0.000344 )
4 C ( -0.000020 0.000005 -0.000136 )
5 C ( 0.000040 -0.000018 0.000440 )
6 C ( -0.000043 -0.000087 -0.000560 )
7 C ( -0.000156 0.000009 -0.000278 )
8 N ( -0.000157 -0.000022 0.000444 )
9 O ( 0.000025 -0.000227 0.000224 )
10 O ( 0.000105 0.000273 -0.000332 )
11 N ( -0.000092 0.000008 0.000222 )
12 O ( 0.000009 -0.000202 -0.000015 )
13 O ( -0.000012 0.000142 -0.000103 )
14 N ( 0.000098 -0.000134 0.000041 )
15 O ( 0.000068 0.000094 -0.000330 )
16 O ( -0.000053 0.000098 0.000077 )
17 H ( -0.000028 0.000075 -0.000297 )
18 H ( -0.000087 0.000348 0.000242 )
19 H ( 0.000003 -0.000271 0.000087 )
20 H ( 0.000041 -0.000023 -0.000021 )
21 H ( -0.000017 -0.000005 0.000112 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.142129E-02
|F|/nion = 0.676803E-04
max|Fatom|= 0.568657E-03 ( 0.029eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.483722E+01
main loop : 0.196416E+02
epilogue : 0.385278E+01
total : 0.283316E+02
cputime/step: 0.344589E+00 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.283323E+02 0.497058E+00 100.0 %
i/o time : 0.740034E+01 0.129830E+00 26.1 %
FFTs : 0.104364E+01 0.183094E-01 3.7 %
dot products : 0.269264E+01 0.472394E-01 9.5 %
geodesic : 0.214090E+01 0.375597E-01 7.6 %
ffm_dgemm : 0.328139E+00 0.575683E-02 1.2 %
fmf_dgemm : 0.185041E+01 0.324634E-01 6.5 %
m_diagonalize : 0.871776E-02 0.152943E-03 0.0 %
exchange correlation : 0.121861E+01 0.213791E-01 4.3 %
local pseudopotentials : 0.401974E-02 0.705217E-04 0.0 %
non-local pseudopotentials : 0.449950E+01 0.789386E-01 15.9 %
hartree potentials : 0.135994E-01 0.238586E-03 0.0 %
ion-ion interaction : 0.920272E-02 0.161451E-03 0.0 %
structure factors : 0.157376E+00 0.276098E-02 0.6 %
phase factors : 0.128031E-03 0.224615E-05 0.0 %
masking and packing : 0.169112E+01 0.296687E-01 6.0 %
queue fft : 0.895864E+01 0.157169E+00 31.6 %
queue fft (serial) : 0.302358E+01 0.530452E-01 10.7 %
queue fft (message passing): 0.562595E+01 0.987009E-01 19.9 %
>>> JOB COMPLETED AT Sat Nov 14 00:56:37 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -168.27574928 -7.4D-06 0.00044 0.00008 0.00295 0.00931 1492.7
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 1.49049 -0.00004
2 Stretch 1 17 1.07477 0.00001
3 Stretch 1 18 1.07808 0.00002
4 Stretch 1 19 1.08495 -0.00001
5 Stretch 2 3 1.39545 -0.00000
6 Stretch 2 7 1.39731 0.00000
7 Stretch 3 4 1.37821 0.00008
8 Stretch 3 14 1.47918 0.00000
9 Stretch 4 5 1.37488 0.00002
10 Stretch 4 20 1.07140 -0.00000
11 Stretch 5 6 1.37648 -0.00006
12 Stretch 5 11 1.47761 0.00008
13 Stretch 6 7 1.37677 -0.00002
14 Stretch 6 21 1.07133 0.00000
15 Stretch 7 8 1.48212 0.00001
16 Stretch 8 9 1.22367 -0.00007
17 Stretch 8 10 1.22498 0.00044
18 Stretch 11 12 1.22536 -0.00015
19 Stretch 11 13 1.22543 -0.00016
20 Stretch 14 15 1.22405 -0.00025
21 Stretch 14 16 1.22488 -0.00018
22 Bend 1 2 3 123.38665 0.00007
23 Bend 1 2 7 122.30445 -0.00002
24 Bend 2 1 17 111.89476 -0.00002
25 Bend 2 1 18 110.67749 -0.00004
26 Bend 2 1 19 109.60063 0.00001
27 Bend 2 3 4 124.11097 -0.00000
28 Bend 2 3 14 120.68582 -0.00002
29 Bend 2 7 6 124.05192 0.00005
30 Bend 2 7 8 120.38281 -0.00000
31 Bend 3 2 7 114.14115 -0.00005
32 Bend 3 4 5 118.08450 -0.00001
33 Bend 3 4 20 121.29858 -0.00000
34 Bend 3 14 15 116.31294 0.00001
35 Bend 3 14 16 117.41014 0.00000
36 Bend 4 3 14 115.20254 0.00002
37 Bend 4 5 6 121.43293 -0.00002
38 Bend 4 5 11 119.29237 0.00009
39 Bend 5 4 20 120.61684 0.00002
40 Bend 5 6 7 118.12804 0.00005
41 Bend 5 6 21 120.50430 -0.00002
42 Bend 5 11 12 117.01342 0.00000
43 Bend 5 11 13 117.17584 0.00006
44 Bend 6 5 11 119.26962 -0.00007
45 Bend 6 7 8 115.55872 -0.00004
46 Bend 7 6 21 121.36377 -0.00003
47 Bend 7 8 9 116.35763 -0.00015
48 Bend 7 8 10 117.63745 0.00012
49 Bend 9 8 10 125.98898 0.00003
50 Bend 12 11 13 125.81043 -0.00006
51 Bend 15 14 16 126.25655 -0.00001
52 Bend 17 1 18 108.77816 0.00005
53 Bend 17 1 19 108.50051 0.00001
54 Bend 18 1 19 107.25341 0.00000
55 Torsion 1 2 3 4 -176.40443 0.00005
56 Torsion 1 2 3 14 3.28540 0.00002
57 Torsion 1 2 7 6 176.83265 -0.00001
58 Torsion 1 2 7 8 -2.19396 0.00003
59 Torsion 2 3 4 5 -0.79855 0.00000
60 Torsion 2 3 4 20 179.10228 -0.00003
61 Torsion 2 3 14 15 -126.69410 -0.00002
62 Torsion 2 3 14 16 54.84373 -0.00001
63 Torsion 2 7 6 5 0.07432 -0.00006
64 Torsion 2 7 6 21 -179.21187 0.00002
65 Torsion 2 7 8 9 127.71198 -0.00012
66 Torsion 2 7 8 10 -53.65239 -0.00013
67 Torsion 3 2 1 17 -17.11846 -0.00016
68 Torsion 3 2 1 18 -138.61837 -0.00018
69 Torsion 3 2 1 19 103.28775 -0.00017
70 Torsion 3 2 7 6 1.39342 0.00002
71 Torsion 3 2 7 8 -177.63319 0.00006
72 Torsion 3 4 5 6 2.40478 -0.00005
73 Torsion 3 4 5 11 -178.42104 -0.00001
74 Torsion 4 3 2 7 -1.02128 0.00001
75 Torsion 4 3 14 15 53.02208 -0.00005
76 Torsion 4 3 14 16 -125.44009 -0.00004
77 Torsion 4 5 6 7 -2.06362 0.00007
78 Torsion 4 5 6 21 177.22896 -0.00000
79 Torsion 4 5 11 12 179.46860 -0.00006
80 Torsion 4 5 11 13 -0.34196 0.00003
81 Torsion 5 4 3 14 179.49625 0.00003
82 Torsion 5 6 7 8 179.14353 -0.00010
83 Torsion 6 5 4 20 -177.49676 -0.00002
84 Torsion 6 5 11 12 -1.33916 -0.00003
85 Torsion 6 5 11 13 178.85029 0.00006
86 Torsion 6 7 8 9 -51.39407 -0.00008
87 Torsion 6 7 8 10 127.24156 -0.00010
88 Torsion 7 2 1 17 167.86701 -0.00013
89 Torsion 7 2 1 18 46.36710 -0.00015
90 Torsion 7 2 1 19 -71.72678 -0.00013
91 Torsion 7 2 3 14 178.66856 -0.00002
92 Torsion 7 6 5 11 178.76201 0.00004
93 Torsion 8 7 6 21 -0.14265 -0.00002
94 Torsion 11 5 4 20 1.67742 0.00002
95 Torsion 11 5 6 21 -1.94541 -0.00004
96 Torsion 14 3 4 20 -0.60292 0.00000
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.4D-05 step=-4.1D-04
****************************************************
* *
* 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 Sat Nov 14 00:56:37 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:56:42 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682754674E+03 -0.98515E-04 0.71408E-02
20 -0.1682757393E+03 -0.57128E-05 0.89220E-05
30 -0.1682757573E+03 -0.42744E-06 0.18644E-05
40 -0.1682757591E+03 -0.74140E-07 0.14863E-06
50 -0.1682757591E+03 -0.62929E-07 0.88785E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:57:13 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757591E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496425486E+02 ( -0.10706E+01/electron)
hartree energy : 0.3124136054E+03 ( 0.74384E+01/electron)
exc-corr energy : -0.4242029318E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764194877E+03 ( 0.84009E+01/ion)
kinetic (planewave) : 0.1178713128E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269002504E+03 ( -0.17307E+02/electron)
V_nl (planewave) : -0.5659621425E+01 ( -0.13475E+00/electron)
V_Coul (planewave) : 0.6248272108E+03 ( 0.14877E+02/electron)
V_xc. (planewave) : -0.5510290664E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381469026E+01
orbital energies:
-0.2395242E+00 ( -6.518eV)
-0.2456356E+00 ( -6.684eV)
-0.2474869E+00 ( -6.735eV)
-0.2615374E+00 ( -7.117eV)
-0.2617971E+00 ( -7.124eV)
-0.2721172E+00 ( -7.405eV)
-0.2749656E+00 ( -7.482eV)
-0.2791508E+00 ( -7.596eV)
-0.2838208E+00 ( -7.723eV)
-0.2874622E+00 ( -7.822eV)
-0.2943251E+00 ( -8.009eV)
-0.3552268E+00 ( -9.666eV)
-0.3581618E+00 ( -9.746eV)
-0.3678566E+00 ( -10.010eV)
-0.3856129E+00 ( -10.493eV)
-0.4043110E+00 ( -11.002eV)
-0.4353991E+00 ( -11.848eV)
-0.4473723E+00 ( -12.174eV)
-0.4556858E+00 ( -12.400eV)
-0.4621376E+00 ( -12.576eV)
-0.4686274E+00 ( -12.752eV)
-0.4730221E+00 ( -12.872eV)
-0.4806708E+00 ( -13.080eV)
-0.4871958E+00 ( -13.257eV)
-0.4936619E+00 ( -13.433eV)
-0.5099310E+00 ( -13.876eV)
-0.5119597E+00 ( -13.931eV)
-0.5356822E+00 ( -14.577eV)
-0.5410373E+00 ( -14.722eV)
-0.6124032E+00 ( -16.664eV)
-0.6512245E+00 ( -17.721eV)
-0.6636520E+00 ( -18.059eV)
-0.6946836E+00 ( -18.903eV)
-0.7667585E+00 ( -20.865eV)
-0.7707260E+00 ( -20.973eV)
-0.8480179E+00 ( -23.076eV)
-0.9727805E+00 ( -26.471eV)
-0.9799360E+00 ( -26.666eV)
-0.9801931E+00 ( -26.673eV)
-0.1135341E+01 ( -30.894eV)
-0.1142412E+01 ( -31.087eV)
-0.1142624E+01 ( -31.093eV)
Total PSPW energy : -0.1682757591E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0162, 0.0023, 0.0248 )
spin down ( -0.0162, 0.0023, 0.0248 )
total ( -0.0162, 0.0023, 0.0248 )
ionic ( -0.0246, 0.0018, 0.0247 )
crystal ( -0.0174, -0.0218, -0.0104 )
== Crystal Dipole ==
mu = ( -0.0975, -2.0233, -2.9562 ) au
|mu| = 3.5837 au, 9.1082 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7020, -0.0403, -0.0086 ) au
|mu| = 0.7032 au, 1.7872 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.461270E+01
main loop : 0.318049E+02
epilogue : 0.377124E+01
total : 0.401889E+02
cputime/step: 0.341989E+00 ( 93 evalulations, 41 linesearches)
Time spent doing total step percent
total time : 0.401896E+02 0.432146E+00 100.0 %
i/o time : 0.709310E+01 0.762699E-01 17.6 %
FFTs : 0.170777E+01 0.183631E-01 4.2 %
dot products : 0.420861E+01 0.452538E-01 10.5 %
geodesic : 0.351468E+01 0.377923E-01 8.7 %
ffm_dgemm : 0.533378E+00 0.573525E-02 1.3 %
fmf_dgemm : 0.303051E+01 0.325861E-01 7.5 %
m_diagonalize : 0.138242E-01 0.148647E-03 0.0 %
exchange correlation : 0.199554E+01 0.214574E-01 5.0 %
local pseudopotentials : 0.182915E-02 0.196683E-04 0.0 %
non-local pseudopotentials : 0.710555E+01 0.764037E-01 17.7 %
hartree potentials : 0.277832E-01 0.298744E-03 0.1 %
ion-ion interaction : 0.734568E-02 0.789858E-04 0.0 %
structure factors : 0.249494E+00 0.268273E-02 0.6 %
phase factors : 0.125169E-03 0.134590E-05 0.0 %
masking and packing : 0.276078E+01 0.296858E-01 6.9 %
queue fft : 0.146681E+02 0.157722E+00 36.5 %
queue fft (serial) : 0.495070E+01 0.532334E-01 12.3 %
queue fft (message passing): 0.921117E+01 0.990448E-01 22.9 %
>>> JOB COMPLETED AT Sat Nov 14 00:57:17 2015 <<<
Line search:
step= 1.00 grad=-1.1D-05 hess= 9.7D-07 energy= -168.275759 mode=restrict
new step= 4.00 predicted energy= -168.275777
--------
Step 24
--------
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 -2.75778432 -0.07995224 0.00702600
2 C 6.0000 -1.26780049 -0.03298735 0.05810893
3 C 6.0000 -0.54157168 1.15693740 -0.00956691
4 C 6.0000 0.83465310 1.22245793 -0.04556832
5 C 6.0000 1.54109618 0.04407280 0.00569659
6 C 6.0000 0.90190940 -1.17486355 0.04417847
7 C 6.0000 -0.47517193 -1.18541558 0.07174215
8 N 7.0000 -1.10246848 -2.52935951 0.09630951
9 O 8.0000 -0.68393875 -3.34231208 -0.71662259
10 O 8.0000 -1.96641309 -2.73333321 0.94038143
11 N 7.0000 3.01831694 0.09042988 0.00607495
12 O 8.0000 3.61172005 -0.98072998 0.06339824
13 O 8.0000 3.54135618 1.19726301 -0.04727163
14 N 7.0000 -1.23675967 2.46187164 -0.05830496
15 O 8.0000 -0.92780399 3.20707915 -0.97920732
16 O 8.0000 -2.04119576 2.70437741 0.83447145
17 H 1.0000 -3.19442374 0.87896387 0.21872164
18 H 1.0000 -3.14096709 -0.79594224 0.71493361
19 H 1.0000 -3.07990215 -0.39470384 -0.97965964
20 H 1.0000 1.34363265 2.16278953 -0.11335222
21 H 1.0000 1.46642613 -2.08528181 0.03861322
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.1658860868
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3209397390 0.0881941120 3.2856876038
****************************************************
* *
* 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 Sat Nov 14 00:57:17 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:57:22 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682731110E+03 -0.88627E-03 0.63859E-01
20 -0.1682755477E+03 -0.50170E-04 0.79616E-04
30 -0.1682757041E+03 -0.36191E-05 0.15834E-04
40 -0.1682757184E+03 -0.60062E-06 0.11493E-05
50 -0.1682757208E+03 -0.79196E-07 0.28622E-06
60 -0.1682757209E+03 -0.64076E-07 0.61643E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:58:02 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757209E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4495258098E+02 ( -0.10703E+01/electron)
hartree energy : 0.3124127671E+03 ( 0.74384E+01/electron)
exc-corr energy : -0.4241880271E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764074198E+03 ( 0.84004E+01/ion)
kinetic (planewave) : 0.1178630241E+03 ( 0.28063E+01/electron)
V_local (planewave) : -0.7268823335E+03 ( -0.17307E+02/electron)
V_nl (planewave) : -0.5657795657E+01 ( -0.13471E+00/electron)
V_Coul (planewave) : 0.6248255343E+03 ( 0.14877E+02/electron)
V_xc. (planewave) : -0.5510101020E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381396807E+01
orbital energies:
-0.2396824E+00 ( -6.522eV)
-0.2455947E+00 ( -6.683eV)
-0.2476694E+00 ( -6.739eV)
-0.2613962E+00 ( -7.113eV)
-0.2617287E+00 ( -7.122eV)
-0.2718673E+00 ( -7.398eV)
-0.2747940E+00 ( -7.478eV)
-0.2791103E+00 ( -7.595eV)
-0.2836032E+00 ( -7.717eV)
-0.2873791E+00 ( -7.820eV)
-0.2939724E+00 ( -7.999eV)
-0.3548319E+00 ( -9.656eV)
-0.3580350E+00 ( -9.743eV)
-0.3676956E+00 ( -10.006eV)
-0.3853382E+00 ( -10.486eV)
-0.4040380E+00 ( -10.995eV)
-0.4354917E+00 ( -11.850eV)
-0.4471505E+00 ( -12.168eV)
-0.4556601E+00 ( -12.399eV)
-0.4620337E+00 ( -12.573eV)
-0.4688048E+00 ( -12.757eV)
-0.4732201E+00 ( -12.877eV)
-0.4806076E+00 ( -13.078eV)
-0.4871101E+00 ( -13.255eV)
-0.4935006E+00 ( -13.429eV)
-0.5098784E+00 ( -13.875eV)
-0.5114740E+00 ( -13.918eV)
-0.5356622E+00 ( -14.576eV)
-0.5409165E+00 ( -14.719eV)
-0.6122252E+00 ( -16.660eV)
-0.6510729E+00 ( -17.717eV)
-0.6634402E+00 ( -18.053eV)
-0.6943642E+00 ( -18.895eV)
-0.7664841E+00 ( -20.857eV)
-0.7705408E+00 ( -20.968eV)
-0.8478413E+00 ( -23.071eV)
-0.9726530E+00 ( -26.467eV)
-0.9797217E+00 ( -26.660eV)
-0.9801357E+00 ( -26.671eV)
-0.1135216E+01 ( -30.891eV)
-0.1142080E+01 ( -31.078eV)
-0.1142269E+01 ( -31.083eV)
Total PSPW energy : -0.1682757209E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0157, 0.0003, 0.0271 )
spin down ( -0.0157, 0.0003, 0.0271 )
total ( -0.0157, 0.0003, 0.0271 )
ionic ( -0.0240, -0.0001, 0.0269 )
crystal ( -0.0156, -0.0211, -0.0119 )
== Crystal Dipole ==
mu = ( 0.0049, -1.7970, -3.2771 ) au
|mu| = 3.7374 au, 9.4991 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.6984, -0.0308, -0.0156 ) au
|mu| = 0.6992 au, 1.7772 Debye
Translation force removed: ( 0.00005 0.00002 -0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000431 0.000120 0.000692 )
2 C ( 0.000230 -0.000186 -0.000197 )
3 C ( -0.000096 -0.000143 0.000169 )
4 C ( -0.000539 0.000159 -0.000050 )
5 C ( -0.000087 -0.000217 0.000677 )
6 C ( -0.000008 0.000648 -0.000685 )
7 C ( -0.000672 -0.000131 -0.000811 )
8 N ( 0.000180 0.001105 0.000769 )
9 O ( 0.000302 -0.000258 -0.000423 )
10 O ( 0.000531 -0.000646 0.000194 )
11 N ( 0.000132 -0.000555 0.000121 )
12 O ( -0.000919 0.000164 0.000043 )
13 O ( 0.000273 -0.000068 0.000221 )
14 N ( -0.000321 -0.000306 0.000438 )
15 O ( -0.000371 -0.000054 0.000131 )
16 O ( 0.000767 0.000521 -0.001163 )
17 H ( -0.000041 0.000056 -0.000551 )
18 H ( -0.000207 -0.000080 0.000109 )
19 H ( 0.000029 -0.000577 -0.000000 )
20 H ( 0.000132 -0.000174 -0.000009 )
21 H ( -0.000196 -0.000177 0.000255 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.340783E-02
|F|/nion = 0.162278E-03
max|Fatom|= 0.148695E-02 ( 0.076eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.458229E+01
main loop : 0.406376E+02
epilogue : 0.378506E+01
total : 0.490050E+02
cputime/step: 0.347330E+00 ( 117 evalulations, 51 linesearches)
Time spent doing total step percent
total time : 0.490053E+02 0.418849E+00 100.0 %
i/o time : 0.707137E+01 0.604391E-01 14.4 %
FFTs : 0.216114E+01 0.184713E-01 4.4 %
dot products : 0.590396E+01 0.504612E-01 12.0 %
geodesic : 0.503874E+01 0.430661E-01 10.3 %
ffm_dgemm : 0.658013E+00 0.562404E-02 1.3 %
fmf_dgemm : 0.378242E+01 0.323284E-01 7.7 %
m_diagonalize : 0.170259E-01 0.145521E-03 0.0 %
exchange correlation : 0.251038E+01 0.214562E-01 5.1 %
local pseudopotentials : 0.403690E-02 0.345034E-04 0.0 %
non-local pseudopotentials : 0.905132E+01 0.773617E-01 18.5 %
hartree potentials : 0.292735E-01 0.250201E-03 0.1 %
ion-ion interaction : 0.119138E-01 0.101827E-03 0.0 %
structure factors : 0.320734E+00 0.274132E-02 0.7 %
phase factors : 0.127077E-03 0.108613E-05 0.0 %
masking and packing : 0.346807E+01 0.296416E-01 7.1 %
queue fft : 0.183746E+02 0.157047E+00 37.5 %
queue fft (serial) : 0.619796E+01 0.529740E-01 12.6 %
queue fft (message passing): 0.115430E+02 0.986581E-01 23.6 %
>>> JOB COMPLETED AT Sat Nov 14 00:58:06 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -168.27572087 2.8D-05 0.00118 0.00037 0.02430 0.09471 1582.0
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 1.49160 0.00030
2 Stretch 1 17 1.07470 -0.00000
3 Stretch 1 18 1.07731 -0.00019
4 Stretch 1 19 1.08461 -0.00009
5 Stretch 2 3 1.39568 -0.00035
6 Stretch 2 7 1.39876 0.00029
7 Stretch 3 4 1.37825 0.00012
8 Stretch 3 14 1.47936 -0.00019
9 Stretch 4 5 1.37488 0.00003
10 Stretch 4 20 1.07139 0.00005
11 Stretch 5 6 1.37690 0.00104
12 Stretch 5 11 1.47795 0.00046
13 Stretch 6 7 1.37740 0.00091
14 Stretch 6 21 1.07125 -0.00003
15 Stretch 7 8 1.48334 0.00072
16 Stretch 8 9 1.22349 -0.00058
17 Stretch 8 10 1.22493 0.00019
18 Stretch 11 12 1.22589 0.00060
19 Stretch 11 13 1.22536 -0.00008
20 Stretch 14 15 1.22427 0.00027
21 Stretch 14 16 1.22596 0.00118
22 Bend 1 2 3 123.02212 -0.00041
23 Bend 1 2 7 122.71381 0.00014
24 Bend 2 1 17 111.77781 -0.00005
25 Bend 2 1 18 110.71506 -0.00009
26 Bend 2 1 19 109.69180 0.00010
27 Bend 2 3 4 124.15083 0.00038
28 Bend 2 3 14 120.60591 -0.00059
29 Bend 2 7 6 124.05768 -0.00018
30 Bend 2 7 8 120.46352 -0.00093
31 Bend 3 2 7 114.08218 0.00027
32 Bend 3 4 5 118.12185 0.00025
33 Bend 3 4 20 121.18085 -0.00024
34 Bend 3 14 15 116.30284 0.00004
35 Bend 3 14 16 117.31250 -0.00048
36 Bend 4 3 14 115.24171 0.00022
37 Bend 4 5 6 121.41761 -0.00015
38 Bend 4 5 11 119.12371 -0.00082
39 Bend 5 4 20 120.69721 -0.00001
40 Bend 5 6 7 118.12893 -0.00056
41 Bend 5 6 21 120.50352 0.00015
42 Bend 5 11 12 117.15681 0.00069
43 Bend 5 11 13 117.06222 -0.00053
44 Bend 6 5 11 119.45596 0.00097
45 Bend 6 7 8 115.47204 0.00110
46 Bend 7 6 21 121.36201 0.00041
47 Bend 7 8 9 116.50953 0.00040
48 Bend 7 8 10 117.42262 -0.00049
49 Bend 9 8 10 126.04875 0.00010
50 Bend 12 11 13 125.78064 -0.00016
51 Bend 15 14 16 126.36723 0.00044
52 Bend 17 1 18 108.60584 -0.00003
53 Bend 17 1 19 108.50969 -0.00001
54 Bend 18 1 19 107.41413 0.00009
55 Torsion 1 2 3 4 -175.92171 0.00014
56 Torsion 1 2 3 14 3.60416 0.00015
57 Torsion 1 2 7 6 176.26428 -0.00007
58 Torsion 1 2 7 8 -2.74644 -0.00004
59 Torsion 2 3 4 5 -0.88163 -0.00010
60 Torsion 2 3 4 20 179.00902 -0.00011
61 Torsion 2 3 14 15 -126.70263 -0.00007
62 Torsion 2 3 14 16 54.71859 -0.00014
63 Torsion 2 7 6 5 0.24640 -0.00012
64 Torsion 2 7 6 21 -178.90075 0.00010
65 Torsion 2 7 8 9 131.24444 0.00003
66 Torsion 2 7 8 10 -50.24810 0.00035
67 Torsion 3 2 1 17 -17.65433 -0.00020
68 Torsion 3 2 1 18 -138.88006 -0.00006
69 Torsion 3 2 1 19 102.74899 -0.00018
70 Torsion 3 2 7 6 1.03296 -0.00009
71 Torsion 3 2 7 8 -177.97775 -0.00005
72 Torsion 3 4 5 6 2.27000 -0.00013
73 Torsion 3 4 5 11 -178.33250 -0.00008
74 Torsion 4 3 2 7 -0.70704 0.00019
75 Torsion 4 3 14 15 52.86357 -0.00005
76 Torsion 4 3 14 16 -125.71521 -0.00013
77 Torsion 4 5 6 7 -1.97031 0.00024
78 Torsion 4 5 6 21 177.18447 0.00003
79 Torsion 4 5 11 12 179.43315 -0.00005
80 Torsion 4 5 11 13 -0.37157 -0.00012
81 Torsion 5 4 3 14 179.56953 -0.00011
82 Torsion 5 6 7 8 179.30187 -0.00017
83 Torsion 6 5 4 20 -177.62121 -0.00012
84 Torsion 6 5 11 12 -1.15734 -0.00001
85 Torsion 6 5 11 13 179.03794 -0.00008
86 Torsion 6 7 8 9 -47.84772 0.00007
87 Torsion 6 7 8 10 130.65974 0.00039
88 Torsion 7 2 1 17 167.53920 -0.00025
89 Torsion 7 2 1 18 46.31347 -0.00011
90 Torsion 7 2 1 19 -72.05749 -0.00023
91 Torsion 7 2 3 14 178.81882 0.00020
92 Torsion 7 6 5 11 178.63415 0.00021
93 Torsion 8 7 6 21 0.15472 0.00005
94 Torsion 11 5 4 20 1.77629 -0.00007
95 Torsion 11 5 6 21 -2.21107 -0.00001
96 Torsion 14 3 4 20 -0.53981 -0.00012
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.4D-05 step=-4.1D-04
Restricting overall step due to uphill motion. alpha= 0.50
****************************************************
* *
* 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 Sat Nov 14 00:58:06 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:58:11 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682750954E+03 -0.22690E-03 0.16428E-01
20 -0.1682757190E+03 -0.12794E-04 0.19991E-04
30 -0.1682757586E+03 -0.88237E-06 0.39045E-05
40 -0.1682757619E+03 -0.13448E-06 0.24152E-06
50 -0.1682757621E+03 -0.94713E-07 0.53777E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:58:43 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757621E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4495825594E+02 ( -0.10704E+01/electron)
hartree energy : 0.3124079403E+03 ( 0.74383E+01/electron)
exc-corr energy : -0.4241947418E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764080469E+03 ( 0.84004E+01/ion)
kinetic (planewave) : 0.1178667890E+03 ( 0.28064E+01/electron)
V_local (planewave) : -0.7268804126E+03 ( -0.17307E+02/electron)
V_nl (planewave) : -0.5658651537E+01 ( -0.13473E+00/electron)
V_Coul (planewave) : 0.6248158806E+03 ( 0.14877E+02/electron)
V_xc. (planewave) : -0.5510186140E+02 ( -0.13119E+01/electron)
Virial Coefficient : -0.1381432771E+01
orbital energies:
-0.2396107E+00 ( -6.520eV)
-0.2456038E+00 ( -6.683eV)
-0.2475918E+00 ( -6.737eV)
-0.2614860E+00 ( -7.115eV)
-0.2617487E+00 ( -7.123eV)
-0.2719889E+00 ( -7.401eV)
-0.2748851E+00 ( -7.480eV)
-0.2791179E+00 ( -7.595eV)
-0.2837253E+00 ( -7.721eV)
-0.2874245E+00 ( -7.821eV)
-0.2941441E+00 ( -8.004eV)
-0.3550071E+00 ( -9.660eV)
-0.3581083E+00 ( -9.745eV)
-0.3677791E+00 ( -10.008eV)
-0.3854639E+00 ( -10.489eV)
-0.4041873E+00 ( -10.999eV)
-0.4354477E+00 ( -11.849eV)
-0.4472671E+00 ( -12.171eV)
-0.4556652E+00 ( -12.399eV)
-0.4620759E+00 ( -12.574eV)
-0.4687198E+00 ( -12.755eV)
-0.4731122E+00 ( -12.874eV)
-0.4806456E+00 ( -13.079eV)
-0.4871332E+00 ( -13.256eV)
-0.4935851E+00 ( -13.431eV)
-0.5099032E+00 ( -13.875eV)
-0.5117131E+00 ( -13.925eV)
-0.5356673E+00 ( -14.576eV)
-0.5409877E+00 ( -14.721eV)
-0.6123251E+00 ( -16.662eV)
-0.6511337E+00 ( -17.718eV)
-0.6635524E+00 ( -18.056eV)
-0.6945387E+00 ( -18.900eV)
-0.7666342E+00 ( -20.861eV)
-0.7706275E+00 ( -20.970eV)
-0.8479349E+00 ( -23.074eV)
-0.9726849E+00 ( -26.468eV)
-0.9798556E+00 ( -26.663eV)
-0.9801291E+00 ( -26.671eV)
-0.1135242E+01 ( -30.892eV)
-0.1142208E+01 ( -31.081eV)
-0.1142466E+01 ( -31.088eV)
Total PSPW energy : -0.1682757621E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0158, 0.0012, 0.0262 )
spin down ( -0.0158, 0.0012, 0.0262 )
total ( -0.0158, 0.0012, 0.0262 )
ionic ( -0.0241, 0.0008, 0.0260 )
crystal ( -0.0174, -0.0225, -0.0088 )
== Crystal Dipole ==
mu = ( -0.1340, -1.9933, -2.9374 ) au
|mu| = 3.5524 au, 9.0288 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7018, -0.0355, -0.0130 ) au
|mu| = 0.7028 au, 1.7863 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.452875E+01
main loop : 0.325714E+02
epilogue : 0.383594E+01
total : 0.409361E+02
cputime/step: 0.342857E+00 ( 95 evalulations, 42 linesearches)
Time spent doing total step percent
total time : 0.409369E+02 0.430915E+00 100.0 %
i/o time : 0.707309E+01 0.744536E-01 17.3 %
FFTs : 0.175503E+01 0.184740E-01 4.3 %
dot products : 0.436620E+01 0.459600E-01 10.7 %
geodesic : 0.366796E+01 0.386101E-01 9.0 %
ffm_dgemm : 0.547364E+00 0.576173E-02 1.3 %
fmf_dgemm : 0.310564E+01 0.326910E-01 7.6 %
m_diagonalize : 0.140798E-01 0.148208E-03 0.0 %
exchange correlation : 0.204077E+01 0.214818E-01 5.0 %
local pseudopotentials : 0.188303E-02 0.198214E-04 0.0 %
non-local pseudopotentials : 0.727008E+01 0.765271E-01 17.8 %
hartree potentials : 0.240359E-01 0.253010E-03 0.1 %
ion-ion interaction : 0.724268E-02 0.762387E-04 0.0 %
structure factors : 0.254615E+00 0.268016E-02 0.6 %
phase factors : 0.141144E-03 0.148572E-05 0.0 %
masking and packing : 0.284738E+01 0.299725E-01 7.0 %
queue fft : 0.149668E+02 0.157546E+00 36.6 %
queue fft (serial) : 0.505924E+01 0.532552E-01 12.4 %
queue fft (message passing): 0.939024E+01 0.988446E-01 22.9 %
>>> JOB COMPLETED AT Sat Nov 14 00:58:47 2015 <<<
Line search:
step= 0.50 grad=-1.3D-04 hess= 9.4D-05 energy= -168.275762 mode=downhill
new step= 0.69 predicted energy= -168.275766
--------
Step 25
--------
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 -2.75694901 -0.08348288 0.00991521
2 C 6.0000 -1.26751370 -0.03156488 0.05662686
3 C 6.0000 -0.54189947 1.15856607 -0.01257356
4 C 6.0000 0.83436273 1.22408411 -0.04620724
5 C 6.0000 1.54035590 0.04556972 0.00807175
6 C 6.0000 0.90111535 -1.17313112 0.04394080
7 C 6.0000 -0.47560079 -1.18353702 0.06973670
8 N 7.0000 -1.10300779 -2.52673067 0.09335338
9 O 8.0000 -0.70718993 -3.32808973 -0.74251675
10 O 8.0000 -1.94415240 -2.74298896 0.95687855
11 N 7.0000 3.01736681 0.08909597 0.01127883
12 O 8.0000 3.60698896 -0.98378840 0.07056457
13 O 8.0000 3.54393934 1.19435229 -0.04232189
14 N 7.0000 -1.23611270 2.46386911 -0.06292123
15 O 8.0000 -0.92637542 3.20758600 -0.98478143
16 O 8.0000 -2.03953939 2.70973473 0.82913431
17 H 1.0000 -3.19717330 0.87452327 0.21844897
18 H 1.0000 -3.13601593 -0.79926424 0.72084412
19 H 1.0000 -3.07996135 -0.40363487 -0.97491891
20 H 1.0000 1.34459384 2.16376126 -0.11359968
21 H 1.0000 1.46567775 -2.08356856 0.04114922
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.1969670143
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3449874355 0.2436409321 3.1305629014
****************************************************
* *
* 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 Sat Nov 14 00:58:47 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:58:52 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682756691E+03 -0.33022E-04 0.23917E-02
20 -0.1682757600E+03 -0.18700E-05 0.29622E-05
30 -0.1682757660E+03 -0.15247E-06 0.65717E-06
40 -0.1682757663E+03 -0.85418E-07 0.92383E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:59:17 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757663E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496036966E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124064045E+03 ( 0.74382E+01/electron)
exc-corr energy : -0.4241975109E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764085478E+03 ( 0.84004E+01/ion)
kinetic (planewave) : 0.1178683310E+03 ( 0.28064E+01/electron)
V_local (planewave) : -0.7268803092E+03 ( -0.17307E+02/electron)
V_nl (planewave) : -0.5658989311E+01 ( -0.13474E+00/electron)
V_Coul (planewave) : 0.6248128091E+03 ( 0.14876E+02/electron)
V_xc. (planewave) : -0.5510221118E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381445714E+01
orbital energies:
-0.2395793E+00 ( -6.519eV)
-0.2456134E+00 ( -6.684eV)
-0.2475549E+00 ( -6.736eV)
-0.2615018E+00 ( -7.116eV)
-0.2617694E+00 ( -7.123eV)
-0.2720342E+00 ( -7.402eV)
-0.2749180E+00 ( -7.481eV)
-0.2791269E+00 ( -7.595eV)
-0.2837620E+00 ( -7.722eV)
-0.2874309E+00 ( -7.821eV)
-0.2942104E+00 ( -8.006eV)
-0.3550737E+00 ( -9.662eV)
-0.3581406E+00 ( -9.746eV)
-0.3678130E+00 ( -10.009eV)
-0.3855159E+00 ( -10.491eV)
-0.4042447E+00 ( -11.000eV)
-0.4354316E+00 ( -11.849eV)
-0.4473129E+00 ( -12.172eV)
-0.4556712E+00 ( -12.400eV)
-0.4620896E+00 ( -12.574eV)
-0.4686826E+00 ( -12.754eV)
-0.4730683E+00 ( -12.873eV)
-0.4806586E+00 ( -13.079eV)
-0.4871491E+00 ( -13.256eV)
-0.4936125E+00 ( -13.432eV)
-0.5099142E+00 ( -13.876eV)
-0.5118009E+00 ( -13.927eV)
-0.5356709E+00 ( -14.576eV)
-0.5410116E+00 ( -14.722eV)
-0.6123651E+00 ( -16.663eV)
-0.6511596E+00 ( -17.719eV)
-0.6635958E+00 ( -18.058eV)
-0.6946072E+00 ( -18.901eV)
-0.7666900E+00 ( -20.863eV)
-0.7706670E+00 ( -20.971eV)
-0.8479740E+00 ( -23.075eV)
-0.9727043E+00 ( -26.469eV)
-0.9798844E+00 ( -26.664eV)
-0.9801333E+00 ( -26.671eV)
-0.1135259E+01 ( -30.892eV)
-0.1142260E+01 ( -31.083eV)
-0.1142522E+01 ( -31.090eV)
Total PSPW energy : -0.1682757663E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0158, 0.0016, 0.0258 )
spin down ( -0.0158, 0.0016, 0.0258 )
total ( -0.0158, 0.0016, 0.0258 )
ionic ( -0.0242, 0.0011, 0.0257 )
crystal ( -0.0151, -0.0223, -0.0066 )
== Crystal Dipole ==
mu = ( 0.0621, -2.0058, -2.7191 ) au
|mu| = 3.3795 au, 8.5893 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7027, -0.0366, -0.0120 ) au
|mu| = 0.7038 au, 1.7887 Debye
Translation force removed: ( -0.00000 -0.00002 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000244 0.000110 0.000366 )
2 C ( 0.000106 -0.000084 -0.000114 )
3 C ( -0.000015 -0.000040 0.000304 )
4 C ( -0.000244 0.000088 -0.000022 )
5 C ( -0.000005 -0.000119 0.000417 )
6 C ( 0.000048 0.000315 -0.000425 )
7 C ( -0.000383 -0.000129 -0.000628 )
8 N ( 0.000096 0.000595 0.000277 )
9 O ( 0.000301 -0.000247 0.000170 )
10 O ( -0.000047 -0.000257 -0.000002 )
11 N ( 0.000107 -0.000268 0.000050 )
12 O ( -0.000471 0.000012 0.000050 )
13 O ( 0.000090 0.000026 0.000063 )
14 N ( -0.000130 -0.000136 0.000115 )
15 O ( -0.000167 -0.000045 -0.000006 )
16 O ( 0.000420 0.000263 -0.000577 )
17 H ( -0.000002 0.000092 -0.000444 )
18 H ( -0.000078 0.000090 0.000156 )
19 H ( 0.000029 -0.000435 0.000047 )
20 H ( 0.000093 -0.000076 -0.000032 )
21 H ( -0.000093 -0.000085 0.000137 )
C.O.M. ( 0.000000 -0.000000 0.000000 )
===============================================
|F| = 0.189272E-02
|F|/nion = 0.901293E-04
max|Fatom|= 0.760805E-03 ( 0.039eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.454557E+01
main loop : 0.257549E+02
epilogue : 0.377434E+01
total : 0.340748E+02
cputime/step: 0.343399E+00 ( 75 evalulations, 33 linesearches)
Time spent doing total step percent
total time : 0.340752E+02 0.454336E+00 100.0 %
i/o time : 0.702972E+01 0.937296E-01 20.6 %
FFTs : 0.137775E+01 0.183700E-01 4.0 %
dot products : 0.346360E+01 0.461813E-01 10.2 %
geodesic : 0.282759E+01 0.377011E-01 8.3 %
ffm_dgemm : 0.431277E+00 0.575036E-02 1.3 %
fmf_dgemm : 0.243314E+01 0.324419E-01 7.1 %
m_diagonalize : 0.111589E-01 0.148786E-03 0.0 %
exchange correlation : 0.161292E+01 0.215056E-01 4.7 %
local pseudopotentials : 0.400710E-02 0.534280E-04 0.0 %
non-local pseudopotentials : 0.583195E+01 0.777593E-01 17.1 %
hartree potentials : 0.193703E-01 0.258271E-03 0.1 %
ion-ion interaction : 0.885534E-02 0.118071E-03 0.0 %
structure factors : 0.206087E+00 0.274782E-02 0.6 %
phase factors : 0.128269E-03 0.171026E-05 0.0 %
masking and packing : 0.223865E+01 0.298487E-01 6.6 %
queue fft : 0.118182E+02 0.157576E+00 34.7 %
queue fft (serial) : 0.397198E+01 0.529597E-01 11.7 %
queue fft (message passing): 0.743935E+01 0.991913E-01 21.8 %
>>> JOB COMPLETED AT Sat Nov 14 00:59:21 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -168.27576629 -4.5D-05 0.00056 0.00016 0.01268 0.04860 1657.1
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 1.49107 0.00022
2 Stretch 1 17 1.07474 -0.00001
3 Stretch 1 18 1.07771 -0.00009
4 Stretch 1 19 1.08477 -0.00004
5 Stretch 2 3 1.39561 -0.00018
6 Stretch 2 7 1.39798 0.00015
7 Stretch 3 4 1.37823 0.00009
8 Stretch 3 14 1.47928 -0.00007
9 Stretch 4 5 1.37487 0.00003
10 Stretch 4 20 1.07139 0.00000
11 Stretch 5 6 1.37664 0.00044
12 Stretch 5 11 1.47766 0.00026
13 Stretch 6 7 1.37700 0.00034
14 Stretch 6 21 1.07128 -0.00001
15 Stretch 7 8 1.48269 0.00027
16 Stretch 8 9 1.22373 -0.00019
17 Stretch 8 10 1.22473 -0.00001
18 Stretch 11 12 1.22566 0.00026
19 Stretch 11 13 1.22546 -0.00009
20 Stretch 14 15 1.22429 0.00014
21 Stretch 14 16 1.22544 0.00056
22 Bend 1 2 3 123.19543 -0.00019
23 Bend 1 2 7 122.51028 0.00010
24 Bend 2 1 17 111.84183 -0.00002
25 Bend 2 1 18 110.72043 -0.00002
26 Bend 2 1 19 109.64312 0.00004
27 Bend 2 3 4 124.12039 0.00015
28 Bend 2 3 14 120.67481 -0.00026
29 Bend 2 7 6 124.05251 -0.00003
30 Bend 2 7 8 120.46062 -0.00042
31 Bend 3 2 7 114.11992 0.00009
32 Bend 3 4 5 118.10263 0.00011
33 Bend 3 4 20 121.25062 -0.00011
34 Bend 3 14 15 116.29059 -0.00001
35 Bend 3 14 16 117.38313 -0.00019
36 Bend 4 3 14 115.20397 0.00011
37 Bend 4 5 6 121.42787 -0.00008
38 Bend 4 5 11 119.21645 -0.00033
39 Bend 5 4 20 120.64673 -0.00000
40 Bend 5 6 7 118.12720 -0.00024
41 Bend 5 6 21 120.50266 0.00006
42 Bend 5 11 12 117.07615 0.00034
43 Bend 5 11 13 117.12799 -0.00020
44 Bend 6 5 11 119.35142 0.00041
45 Bend 6 7 8 115.48107 0.00044
46 Bend 7 6 21 121.36702 0.00017
47 Bend 7 8 9 116.45455 0.00015
48 Bend 7 8 10 117.50437 -0.00025
49 Bend 9 8 10 126.02331 0.00011
50 Bend 12 11 13 125.79561 -0.00013
51 Bend 15 14 16 126.30732 0.00020
52 Bend 17 1 18 108.66057 -0.00003
53 Bend 17 1 19 108.49754 -0.00001
54 Bend 18 1 19 107.34586 0.00004
55 Torsion 1 2 3 4 -176.22435 0.00008
56 Torsion 1 2 3 14 3.42907 0.00008
57 Torsion 1 2 7 6 176.55466 -0.00006
58 Torsion 1 2 7 8 -2.52922 -0.00003
59 Torsion 2 3 4 5 -0.82797 -0.00004
60 Torsion 2 3 4 20 179.11569 -0.00004
61 Torsion 2 3 14 15 -126.70997 -0.00003
62 Torsion 2 3 14 16 54.77285 -0.00009
63 Torsion 2 7 6 5 0.25502 -0.00004
64 Torsion 2 7 6 21 -179.10526 0.00004
65 Torsion 2 7 8 9 129.47315 -0.00019
66 Torsion 2 7 8 10 -51.96709 0.00000
67 Torsion 3 2 1 17 -17.38563 -0.00019
68 Torsion 3 2 1 18 -138.72890 -0.00012
69 Torsion 3 2 1 19 103.01118 -0.00019
70 Torsion 3 2 7 6 1.21458 -0.00003
71 Torsion 3 2 7 8 -177.86930 -0.00000
72 Torsion 3 4 5 6 2.42874 -0.00005
73 Torsion 3 4 5 11 -178.32720 -0.00001
74 Torsion 4 3 2 7 -0.92048 0.00007
75 Torsion 4 3 14 15 52.97292 -0.00004
76 Torsion 4 3 14 16 -125.54427 -0.00009
77 Torsion 4 5 6 7 -2.15870 0.00009
78 Torsion 4 5 6 21 177.20733 0.00002
79 Torsion 4 5 11 12 179.47257 -0.00004
80 Torsion 4 5 11 13 -0.35780 -0.00005
81 Torsion 5 4 3 14 179.50148 -0.00003
82 Torsion 5 6 7 8 179.38025 -0.00008
83 Torsion 6 5 4 20 -177.51528 -0.00005
84 Torsion 6 5 11 12 -1.26747 -0.00000
85 Torsion 6 5 11 13 178.90217 -0.00001
86 Torsion 6 7 8 9 -49.68604 -0.00016
87 Torsion 6 7 8 10 128.87373 0.00003
88 Torsion 7 2 1 17 167.69794 -0.00017
89 Torsion 7 2 1 18 46.35466 -0.00011
90 Torsion 7 2 1 19 -71.90526 -0.00018
91 Torsion 7 2 3 14 178.73294 0.00007
92 Torsion 7 6 5 11 178.59823 0.00006
93 Torsion 8 7 6 21 0.01997 -0.00000
94 Torsion 11 5 4 20 1.72879 -0.00001
95 Torsion 11 5 6 21 -2.03573 -0.00002
96 Torsion 14 3 4 20 -0.55486 -0.00004
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.4D-05 step=-4.4D-04
Restricting overall step due to uphill motion. alpha= 0.90
****************************************************
* *
* 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 Sat Nov 14 00:59:21 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 00:59:26 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682756488E+03 -0.46179E-04 0.31991E-02
20 -0.1682757689E+03 -0.21606E-05 0.48581E-05
30 -0.1682757756E+03 -0.15426E-06 0.51071E-06
40 -0.1682757758E+03 -0.95501E-07 0.33015E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 00:59:51 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757758E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496168291E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124286870E+03 ( 0.74388E+01/electron)
exc-corr energy : -0.4242089687E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764317596E+03 ( 0.84015E+01/ion)
kinetic (planewave) : 0.1178731897E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269286109E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5659904274E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6248573740E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510373141E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381441132E+01
orbital energies:
-0.2395244E+00 ( -6.518eV)
-0.2455669E+00 ( -6.682eV)
-0.2475785E+00 ( -6.737eV)
-0.2615490E+00 ( -7.117eV)
-0.2618005E+00 ( -7.124eV)
-0.2719681E+00 ( -7.401eV)
-0.2749432E+00 ( -7.482eV)
-0.2791006E+00 ( -7.595eV)
-0.2837519E+00 ( -7.721eV)
-0.2873897E+00 ( -7.820eV)
-0.2941603E+00 ( -8.005eV)
-0.3551695E+00 ( -9.665eV)
-0.3581065E+00 ( -9.745eV)
-0.3678496E+00 ( -10.010eV)
-0.3854910E+00 ( -10.490eV)
-0.4042028E+00 ( -10.999eV)
-0.4355259E+00 ( -11.851eV)
-0.4473242E+00 ( -12.172eV)
-0.4556636E+00 ( -12.399eV)
-0.4620404E+00 ( -12.573eV)
-0.4687310E+00 ( -12.755eV)
-0.4730688E+00 ( -12.873eV)
-0.4806868E+00 ( -13.080eV)
-0.4872113E+00 ( -13.258eV)
-0.4936484E+00 ( -13.433eV)
-0.5098880E+00 ( -13.875eV)
-0.5117801E+00 ( -13.926eV)
-0.5356735E+00 ( -14.577eV)
-0.5410235E+00 ( -14.722eV)
-0.6124048E+00 ( -16.665eV)
-0.6511407E+00 ( -17.719eV)
-0.6636743E+00 ( -18.060eV)
-0.6947203E+00 ( -18.904eV)
-0.7668011E+00 ( -20.866eV)
-0.7707314E+00 ( -20.973eV)
-0.8480752E+00 ( -23.077eV)
-0.9727579E+00 ( -26.470eV)
-0.9796691E+00 ( -26.658eV)
-0.9802094E+00 ( -26.673eV)
-0.1135396E+01 ( -30.896eV)
-0.1142302E+01 ( -31.084eV)
-0.1142541E+01 ( -31.090eV)
Total PSPW energy : -0.1682757758E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0151, 0.0013, 0.0256 )
spin down ( -0.0151, 0.0013, 0.0256 )
total ( -0.0151, 0.0013, 0.0256 )
ionic ( -0.0235, 0.0009, 0.0255 )
crystal ( -0.0135, -0.0228, -0.0071 )
== Crystal Dipole ==
mu = ( 0.1393, -2.0261, -2.7481 ) au
|mu| = 3.4171 au, 8.6849 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7062, -0.0337, -0.0115 ) au
|mu| = 0.7071 au, 1.7971 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.473511E+01
main loop : 0.249792E+02
epilogue : 0.379631E+01
total : 0.335107E+02
cputime/step: 0.342181E+00 ( 73 evalulations, 32 linesearches)
Time spent doing total step percent
total time : 0.335118E+02 0.459065E+00 100.0 %
i/o time : 0.723646E+01 0.991296E-01 21.6 %
FFTs : 0.136795E+01 0.187390E-01 4.1 %
dot products : 0.330134E+01 0.452239E-01 9.9 %
geodesic : 0.273635E+01 0.374842E-01 8.2 %
ffm_dgemm : 0.414694E+00 0.568074E-02 1.2 %
fmf_dgemm : 0.236468E+01 0.323928E-01 7.1 %
m_diagonalize : 0.111298E-01 0.152464E-03 0.0 %
exchange correlation : 0.157514E+01 0.215772E-01 4.7 %
local pseudopotentials : 0.183010E-02 0.250699E-04 0.0 %
non-local pseudopotentials : 0.558696E+01 0.765337E-01 16.7 %
hartree potentials : 0.188777E-01 0.258599E-03 0.1 %
ion-ion interaction : 0.586867E-02 0.803928E-04 0.0 %
structure factors : 0.196765E+00 0.269541E-02 0.6 %
phase factors : 0.134944E-03 0.184855E-05 0.0 %
masking and packing : 0.216568E+01 0.296669E-01 6.5 %
queue fft : 0.115277E+02 0.157914E+00 34.4 %
queue fft (serial) : 0.388308E+01 0.531928E-01 11.6 %
queue fft (message passing): 0.724832E+01 0.992921E-01 21.6 %
>>> JOB COMPLETED AT Sat Nov 14 00:59:55 2015 <<<
Line search:
step= 0.90 grad=-1.9D-05 hess= 9.3D-06 energy= -168.275776 mode=downhill
new step= 1.02 predicted energy= -168.275776
--------
Step 26
--------
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 -2.75755674 -0.08392940 0.01154433
2 C 6.0000 -1.26849973 -0.03049196 0.05658736
3 C 6.0000 -0.54282822 1.15983022 -0.01289296
4 C 6.0000 0.83346417 1.22552935 -0.04683697
5 C 6.0000 1.53939390 0.04696108 0.00715519
6 C 6.0000 0.89980387 -1.17096400 0.04320079
7 C 6.0000 -0.47658901 -1.18212145 0.06923150
8 N 7.0000 -1.10030992 -2.52661082 0.09314015
9 O 8.0000 -0.69521181 -3.32995843 -0.73689179
10 O 8.0000 -1.94691644 -2.74390559 0.95136475
11 N 7.0000 3.01647636 0.08670818 0.01080195
12 O 8.0000 3.60194929 -0.98805175 0.07007317
13 O 8.0000 3.54759662 1.18972791 -0.04245238
14 N 7.0000 -1.23606899 2.46575383 -0.06265444
15 O 8.0000 -0.92537064 3.20940357 -0.98410535
16 O 8.0000 -2.03935595 2.71310108 0.82831893
17 H 1.0000 -3.19915578 0.87346170 0.21980705
18 H 1.0000 -3.13537052 -0.80197200 0.72102570
19 H 1.0000 -3.08029260 -0.40436989 -0.97349984
20 H 1.0000 1.34406278 2.16505117 -0.11343734
21 H 1.0000 1.46368885 -2.08179157 0.04062278
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2493805759
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2678255128 0.2319732871 3.1027903609
****************************************************
* *
* 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 Sat Nov 14 00:59:55 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 01:00:00 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757739E+03 -0.78723E-06 0.53087E-04
20 -0.1682757760E+03 -0.84174E-07 0.81578E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 01:00:14 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757760E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496178742E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124316785E+03 ( 0.74388E+01/electron)
exc-corr energy : -0.4242105429E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764348045E+03 ( 0.84017E+01/ion)
kinetic (planewave) : 0.1178738888E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269350295E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5660063994E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6248633570E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510393971E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381439756E+01
orbital energies:
-0.2395127E+00 ( -6.518eV)
-0.2455669E+00 ( -6.682eV)
-0.2475774E+00 ( -6.737eV)
-0.2615553E+00 ( -7.117eV)
-0.2618014E+00 ( -7.124eV)
-0.2719588E+00 ( -7.400eV)
-0.2749438E+00 ( -7.482eV)
-0.2791027E+00 ( -7.595eV)
-0.2837446E+00 ( -7.721eV)
-0.2873772E+00 ( -7.820eV)
-0.2941521E+00 ( -8.004eV)
-0.3551819E+00 ( -9.665eV)
-0.3581050E+00 ( -9.745eV)
-0.3678552E+00 ( -10.010eV)
-0.3854917E+00 ( -10.490eV)
-0.4041978E+00 ( -10.999eV)
-0.4355362E+00 ( -11.852eV)
-0.4473268E+00 ( -12.172eV)
-0.4556652E+00 ( -12.399eV)
-0.4620306E+00 ( -12.573eV)
-0.4687329E+00 ( -12.755eV)
-0.4730674E+00 ( -12.873eV)
-0.4806881E+00 ( -13.080eV)
-0.4872259E+00 ( -13.258eV)
-0.4936501E+00 ( -13.433eV)
-0.5098859E+00 ( -13.875eV)
-0.5117749E+00 ( -13.926eV)
-0.5356739E+00 ( -14.577eV)
-0.5410206E+00 ( -14.722eV)
-0.6124112E+00 ( -16.665eV)
-0.6511396E+00 ( -17.719eV)
-0.6636838E+00 ( -18.060eV)
-0.6947352E+00 ( -18.905eV)
-0.7668129E+00 ( -20.866eV)
-0.7707424E+00 ( -20.973eV)
-0.8480887E+00 ( -23.078eV)
-0.9727719E+00 ( -26.471eV)
-0.9796348E+00 ( -26.657eV)
-0.9802118E+00 ( -26.673eV)
-0.1135421E+01 ( -30.897eV)
-0.1142277E+01 ( -31.083eV)
-0.1142560E+01 ( -31.091eV)
Total PSPW energy : -0.1682757760E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0150, 0.0013, 0.0256 )
spin down ( -0.0150, 0.0013, 0.0256 )
total ( -0.0150, 0.0013, 0.0256 )
ionic ( -0.0234, 0.0009, 0.0254 )
crystal ( -0.0153, -0.0229, -0.0077 )
== Crystal Dipole ==
mu = ( -0.0241, -2.0345, -2.7916 ) au
|mu| = 3.4543 au, 8.7795 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7068, -0.0327, -0.0114 ) au
|mu| = 0.7076 au, 1.7984 Debye
Translation force removed: ( 0.00000 -0.00002 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000047 0.000062 0.000080 )
2 C ( 0.000058 0.000011 0.000011 )
3 C ( -0.000033 -0.000015 0.000389 )
4 C ( -0.000003 0.000056 0.000024 )
5 C ( 0.000058 0.000052 0.000455 )
6 C ( 0.000088 -0.000033 -0.000394 )
7 C ( -0.000180 -0.000167 -0.000530 )
8 N ( -0.000101 -0.000009 0.000289 )
9 O ( 0.000007 0.000046 0.000183 )
10 O ( 0.000241 0.000039 -0.000043 )
11 N ( 0.000077 -0.000009 0.000031 )
12 O ( -0.000058 -0.000300 0.000157 )
13 O ( -0.000193 0.000252 -0.000089 )
14 N ( -0.000039 -0.000124 -0.000228 )
15 O ( 0.000008 0.000021 -0.000351 )
16 O ( 0.000026 0.000094 0.000035 )
17 H ( -0.000009 0.000116 -0.000329 )
18 H ( -0.000045 0.000293 0.000213 )
19 H ( 0.000012 -0.000349 0.000102 )
20 H ( 0.000047 -0.000019 -0.000065 )
21 H ( -0.000047 -0.000054 0.000127 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.139078E-02
|F|/nion = 0.662276E-04
max|Fatom|= 0.584245E-03 ( 0.030eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.496669E+01
main loop : 0.142163E+02
epilogue : 0.383900E+01
total : 0.230220E+02
cputime/step: 0.346739E+00 ( 41 evalulations, 18 linesearches)
Time spent doing total step percent
total time : 0.230228E+02 0.561531E+00 100.0 %
i/o time : 0.751254E+01 0.183233E+00 32.6 %
FFTs : 0.772294E+00 0.188364E-01 3.4 %
dot products : 0.192373E+01 0.469203E-01 8.4 %
geodesic : 0.154868E+01 0.377727E-01 6.7 %
ffm_dgemm : 0.234727E+00 0.572504E-02 1.0 %
fmf_dgemm : 0.133826E+01 0.326405E-01 5.8 %
m_diagonalize : 0.638698E-02 0.155780E-03 0.0 %
exchange correlation : 0.883166E+00 0.215406E-01 3.8 %
local pseudopotentials : 0.400496E-02 0.976818E-04 0.0 %
non-local pseudopotentials : 0.323226E+01 0.788357E-01 14.0 %
hartree potentials : 0.100775E-01 0.245792E-03 0.0 %
ion-ion interaction : 0.614405E-02 0.149855E-03 0.0 %
structure factors : 0.115360E+00 0.281366E-02 0.5 %
phase factors : 0.124930E-03 0.304708E-05 0.0 %
masking and packing : 0.122346E+01 0.298404E-01 5.3 %
queue fft : 0.650988E+01 0.158777E+00 28.3 %
queue fft (serial) : 0.217182E+01 0.529711E-01 9.4 %
queue fft (message passing): 0.411385E+01 0.100338E+00 17.9 %
>>> JOB COMPLETED AT Sat Nov 14 01:00:18 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -168.27577600 -9.7D-06 0.00028 0.00008 0.00466 0.02262 1713.7
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 1.49070 0.00002
2 Stretch 1 17 1.07470 -0.00004
3 Stretch 1 18 1.07782 0.00003
4 Stretch 1 19 1.08497 0.00000
5 Stretch 2 3 1.39581 0.00003
6 Stretch 2 7 1.39769 -0.00011
7 Stretch 3 4 1.37828 0.00002
8 Stretch 3 14 1.47936 -0.00001
9 Stretch 4 5 1.37487 0.00001
10 Stretch 4 20 1.07138 -0.00001
11 Stretch 5 6 1.37612 0.00000
12 Stretch 5 11 1.47762 0.00017
13 Stretch 6 7 1.37668 0.00000
14 Stretch 6 21 1.07125 -0.00002
15 Stretch 7 8 1.48231 0.00013
16 Stretch 8 9 1.22410 0.00008
17 Stretch 8 10 1.22495 0.00028
18 Stretch 11 12 1.22532 -0.00024
19 Stretch 11 13 1.22539 -0.00016
20 Stretch 14 15 1.22418 -0.00020
21 Stretch 14 16 1.22486 -0.00011
22 Bend 1 2 3 123.25634 0.00008
23 Bend 1 2 7 122.45926 -0.00008
24 Bend 2 1 17 111.87992 0.00001
25 Bend 2 1 18 110.74085 -0.00002
26 Bend 2 1 19 109.58197 -0.00000
27 Bend 2 3 4 124.12628 -0.00002
28 Bend 2 3 14 120.72065 0.00000
29 Bend 2 7 6 124.02933 0.00005
30 Bend 2 7 8 120.60279 -0.00017
31 Bend 3 2 7 114.11303 0.00001
32 Bend 3 4 5 118.09161 -0.00001
33 Bend 3 4 20 121.28044 -0.00002
34 Bend 3 14 15 116.27218 0.00001
35 Bend 3 14 16 117.45939 0.00000
36 Bend 4 3 14 115.15238 0.00002
37 Bend 4 5 6 121.40358 -0.00004
38 Bend 4 5 11 119.36042 0.00006
39 Bend 5 4 20 120.62795 0.00003
40 Bend 5 6 7 118.18671 0.00002
41 Bend 5 6 21 120.51676 -0.00004
42 Bend 5 11 12 117.01119 0.00004
43 Bend 5 11 13 117.21803 0.00016
44 Bend 6 5 11 119.23215 -0.00002
45 Bend 6 7 8 115.36242 0.00012
46 Bend 7 6 21 121.29355 0.00003
47 Bend 7 8 9 116.42778 0.00005
48 Bend 7 8 10 117.58148 -0.00004
49 Bend 9 8 10 125.97095 -0.00001
50 Bend 12 11 13 125.77055 -0.00020
51 Bend 15 14 16 126.24943 -0.00002
52 Bend 17 1 18 108.77682 0.00001
53 Bend 17 1 19 108.47064 -0.00001
54 Bend 18 1 19 107.25368 0.00001
55 Torsion 1 2 3 4 -176.27990 0.00007
56 Torsion 1 2 3 14 3.40092 0.00007
57 Torsion 1 2 7 6 176.62004 -0.00002
58 Torsion 1 2 7 8 -2.48961 0.00001
59 Torsion 2 3 4 5 -0.81596 -0.00003
60 Torsion 2 3 4 20 179.17749 -0.00004
61 Torsion 2 3 14 15 -126.75959 -0.00005
62 Torsion 2 3 14 16 54.72587 -0.00007
63 Torsion 2 7 6 5 0.23494 -0.00004
64 Torsion 2 7 6 21 -179.13992 0.00003
65 Torsion 2 7 8 9 130.00881 -0.00002
66 Torsion 2 7 8 10 -51.51134 0.00004
67 Torsion 3 2 1 17 -17.32441 -0.00015
68 Torsion 3 2 1 18 -138.85691 -0.00016
69 Torsion 3 2 1 19 103.02205 -0.00015
70 Torsion 3 2 7 6 1.23653 -0.00004
71 Torsion 3 2 7 8 -177.87311 -0.00001
72 Torsion 3 4 5 6 2.41875 -0.00006
73 Torsion 3 4 5 11 -178.30069 -0.00002
74 Torsion 4 3 2 7 -0.93816 0.00008
75 Torsion 4 3 14 15 52.94852 -0.00005
76 Torsion 4 3 14 16 -125.56603 -0.00007
77 Torsion 4 5 6 7 -2.14584 0.00010
78 Torsion 4 5 6 21 177.23407 0.00003
79 Torsion 4 5 11 12 179.46269 0.00002
80 Torsion 4 5 11 13 -0.37111 0.00001
81 Torsion 5 4 3 14 179.48716 -0.00003
82 Torsion 5 6 7 8 179.38686 -0.00007
83 Torsion 6 5 4 20 -177.57475 -0.00005
84 Torsion 6 5 11 12 -1.24098 0.00006
85 Torsion 6 5 11 13 178.92522 0.00005
86 Torsion 6 7 8 9 -49.17461 0.00001
87 Torsion 6 7 8 10 129.30524 0.00006
88 Torsion 7 2 1 17 167.71555 -0.00016
89 Torsion 7 2 1 18 46.18305 -0.00017
90 Torsion 7 2 1 19 -71.93799 -0.00017
91 Torsion 7 2 3 14 178.74266 0.00008
92 Torsion 7 6 5 11 178.57269 0.00005
93 Torsion 8 7 6 21 0.01200 -0.00000
94 Torsion 11 5 4 20 1.70581 -0.00001
95 Torsion 11 5 6 21 -2.04739 -0.00002
96 Torsion 14 3 4 20 -0.51939 -0.00004
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.3D-05 step=-4.1D-04
****************************************************
* *
* 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 Sat Nov 14 01:00:18 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 01:00:23 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757525E+03 -0.10290E-04 0.67453E-03
20 -0.1682757781E+03 -0.50269E-06 0.95670E-06
30 -0.1682757796E+03 -0.94988E-07 0.87099E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 01:00:43 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757796E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496135049E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124307487E+03 ( 0.74388E+01/electron)
exc-corr energy : -0.4242076248E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764335293E+03 ( 0.84016E+01/ion)
kinetic (planewave) : 0.1178723687E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269320367E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5659627157E+01 ( -0.13475E+00/electron)
V_Coul (planewave) : 0.6248614975E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510355283E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381440969E+01
orbital energies:
-0.2395060E+00 ( -6.517eV)
-0.2456735E+00 ( -6.685eV)
-0.2475644E+00 ( -6.737eV)
-0.2615184E+00 ( -7.116eV)
-0.2618055E+00 ( -7.124eV)
-0.2719476E+00 ( -7.400eV)
-0.2749336E+00 ( -7.481eV)
-0.2791569E+00 ( -7.596eV)
-0.2837440E+00 ( -7.721eV)
-0.2873657E+00 ( -7.820eV)
-0.2941612E+00 ( -8.005eV)
-0.3551212E+00 ( -9.663eV)
-0.3581156E+00 ( -9.745eV)
-0.3678202E+00 ( -10.009eV)
-0.3854800E+00 ( -10.490eV)
-0.4042220E+00 ( -11.000eV)
-0.4355212E+00 ( -11.851eV)
-0.4473067E+00 ( -12.172eV)
-0.4557003E+00 ( -12.400eV)
-0.4620128E+00 ( -12.572eV)
-0.4687161E+00 ( -12.755eV)
-0.4730298E+00 ( -12.872eV)
-0.4806887E+00 ( -13.080eV)
-0.4871924E+00 ( -13.257eV)
-0.4936535E+00 ( -13.433eV)
-0.5099226E+00 ( -13.876eV)
-0.5117845E+00 ( -13.926eV)
-0.5356787E+00 ( -14.577eV)
-0.5410226E+00 ( -14.722eV)
-0.6124068E+00 ( -16.665eV)
-0.6511189E+00 ( -17.718eV)
-0.6637007E+00 ( -18.060eV)
-0.6947648E+00 ( -18.906eV)
-0.7668342E+00 ( -20.867eV)
-0.7707318E+00 ( -20.973eV)
-0.8480693E+00 ( -23.077eV)
-0.9727906E+00 ( -26.471eV)
-0.9796823E+00 ( -26.659eV)
-0.9801379E+00 ( -26.671eV)
-0.1135284E+01 ( -30.893eV)
-0.1142301E+01 ( -31.084eV)
-0.1142488E+01 ( -31.089eV)
Total PSPW energy : -0.1682757796E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0149, 0.0012, 0.0256 )
spin down ( -0.0149, 0.0012, 0.0256 )
total ( -0.0149, 0.0012, 0.0256 )
ionic ( -0.0233, 0.0008, 0.0255 )
crystal ( -0.0136, -0.0213, -0.0060 )
== Crystal Dipole ==
mu = ( 0.1036, -1.8901, -2.6577 ) au
|mu| = 3.2629 au, 8.2931 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7069, -0.0329, -0.0128 ) au
|mu| = 0.7078 au, 1.7989 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.454926E+01
main loop : 0.209448E+02
epilogue : 0.385371E+01
total : 0.293477E+02
cputime/step: 0.343357E+00 ( 61 evalulations, 27 linesearches)
Time spent doing total step percent
total time : 0.293481E+02 0.481117E+00 100.0 %
i/o time : 0.710594E+01 0.116491E+00 24.2 %
FFTs : 0.113651E+01 0.186313E-01 3.9 %
dot products : 0.277324E+01 0.454629E-01 9.4 %
geodesic : 0.232145E+01 0.380566E-01 7.9 %
ffm_dgemm : 0.355563E+00 0.582891E-02 1.2 %
fmf_dgemm : 0.200031E+01 0.327920E-01 6.8 %
m_diagonalize : 0.942205E-02 0.154460E-03 0.0 %
exchange correlation : 0.131856E+01 0.216158E-01 4.5 %
local pseudopotentials : 0.186586E-02 0.305879E-04 0.0 %
non-local pseudopotentials : 0.466520E+01 0.764787E-01 15.9 %
hartree potentials : 0.146608E-01 0.240342E-03 0.0 %
ion-ion interaction : 0.424767E-02 0.696339E-04 0.0 %
structure factors : 0.163105E+00 0.267385E-02 0.6 %
phase factors : 0.128030E-03 0.209885E-05 0.0 %
masking and packing : 0.183668E+01 0.301096E-01 6.3 %
queue fft : 0.962998E+01 0.157868E+00 32.8 %
queue fft (serial) : 0.325167E+01 0.533061E-01 11.1 %
queue fft (message passing): 0.603221E+01 0.988886E-01 20.6 %
>>> JOB COMPLETED AT Sat Nov 14 01:00:47 2015 <<<
Line search:
step= 1.00 grad=-6.5D-06 hess= 2.9D-06 energy= -168.275780 mode=downhill
new step= 1.13 predicted energy= -168.275780
--------
Step 27
--------
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 -2.75765446 -0.08340984 0.01254736
2 C 6.0000 -1.26853222 -0.03065521 0.05572331
3 C 6.0000 -0.54302987 1.15975268 -0.01417208
4 C 6.0000 0.83330636 1.22532766 -0.04728658
5 C 6.0000 1.53901490 0.04664713 0.00716837
6 C 6.0000 0.89947626 -1.17145492 0.03977333
7 C 6.0000 -0.47693421 -1.18258130 0.06681582
8 N 7.0000 -1.09935317 -2.52738963 0.09271665
9 O 8.0000 -0.69568825 -3.33078851 -0.73811646
10 O 8.0000 -1.94255962 -2.74491347 0.95388294
11 N 7.0000 3.01569117 0.08678085 0.01301132
12 O 8.0000 3.60129127 -0.98817297 0.07294175
13 O 8.0000 3.54548417 1.19071803 -0.03908974
14 N 7.0000 -1.23591420 2.46576979 -0.06421499
15 O 8.0000 -0.92535281 3.20906923 -0.98624082
16 O 8.0000 -2.03828515 2.71413934 0.82741377
17 H 1.0000 -3.19841788 0.87414141 0.22225681
18 H 1.0000 -3.13521010 -0.80103988 0.72256878
19 H 1.0000 -3.08198969 -0.40289139 -0.97220906
20 H 1.0000 1.34435450 2.16471401 -0.11270450
21 H 1.0000 1.46321249 -2.08240180 0.03731660
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2576413952
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2496076561 0.2094190774 3.0945552868
****************************************************
* *
* 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 Sat Nov 14 01:00:47 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 01:00:52 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757794E+03 -0.18967E-06 0.11322E-04
20 -0.1682757797E+03 -0.78309E-07 0.70955E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 01:01:02 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757797E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496123626E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124307014E+03 ( 0.74388E+01/electron)
exc-corr energy : -0.4242072072E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764333808E+03 ( 0.84016E+01/ion)
kinetic (planewave) : 0.1178721739E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269317398E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5659575340E+01 ( -0.13475E+00/electron)
V_Coul (planewave) : 0.6248614028E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510349785E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381440630E+01
orbital energies:
-0.2395059E+00 ( -6.517eV)
-0.2456784E+00 ( -6.685eV)
-0.2475690E+00 ( -6.737eV)
-0.2615113E+00 ( -7.116eV)
-0.2618093E+00 ( -7.124eV)
-0.2719432E+00 ( -7.400eV)
-0.2749347E+00 ( -7.481eV)
-0.2791562E+00 ( -7.596eV)
-0.2837501E+00 ( -7.721eV)
-0.2873706E+00 ( -7.820eV)
-0.2941597E+00 ( -8.005eV)
-0.3551177E+00 ( -9.663eV)
-0.3581142E+00 ( -9.745eV)
-0.3678151E+00 ( -10.009eV)
-0.3854728E+00 ( -10.489eV)
-0.4042267E+00 ( -11.000eV)
-0.4355178E+00 ( -11.851eV)
-0.4473021E+00 ( -12.172eV)
-0.4556993E+00 ( -12.400eV)
-0.4620133E+00 ( -12.572eV)
-0.4687178E+00 ( -12.755eV)
-0.4730243E+00 ( -12.872eV)
-0.4806887E+00 ( -13.080eV)
-0.4871790E+00 ( -13.257eV)
-0.4936553E+00 ( -13.433eV)
-0.5099238E+00 ( -13.876eV)
-0.5117867E+00 ( -13.927eV)
-0.5356776E+00 ( -14.577eV)
-0.5410255E+00 ( -14.722eV)
-0.6124050E+00 ( -16.665eV)
-0.6511119E+00 ( -17.718eV)
-0.6637002E+00 ( -18.060eV)
-0.6947688E+00 ( -18.906eV)
-0.7668356E+00 ( -20.867eV)
-0.7707250E+00 ( -20.973eV)
-0.8480625E+00 ( -23.077eV)
-0.9727843E+00 ( -26.471eV)
-0.9796985E+00 ( -26.659eV)
-0.9801300E+00 ( -26.671eV)
-0.1135257E+01 ( -30.892eV)
-0.1142311E+01 ( -31.084eV)
-0.1142482E+01 ( -31.089eV)
Total PSPW energy : -0.1682757797E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0148, 0.0011, 0.0256 )
spin down ( -0.0148, 0.0011, 0.0256 )
total ( -0.0148, 0.0011, 0.0256 )
ionic ( -0.0233, 0.0007, 0.0255 )
crystal ( -0.0136, -0.0214, -0.0060 )
== Crystal Dipole ==
mu = ( 0.1028, -1.8905, -2.6577 ) au
|mu| = 3.2631 au, 8.2936 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7077, -0.0332, -0.0129 ) au
|mu| = 0.7086 au, 1.8009 Debye
Translation force removed: ( 0.00000 -0.00002 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000029 0.000132 0.000121 )
2 C ( -0.000025 -0.000027 -0.000066 )
3 C ( 0.000091 -0.000094 0.000363 )
4 C ( -0.000035 0.000023 0.000070 )
5 C ( -0.000034 -0.000070 0.000207 )
6 C ( 0.000094 0.000036 -0.000077 )
7 C ( 0.000067 -0.000103 -0.000546 )
8 N ( 0.000073 0.000041 0.000107 )
9 O ( 0.000064 0.000062 0.000374 )
10 O ( -0.000272 -0.000038 -0.000124 )
11 N ( 0.000042 -0.000024 0.000054 )
12 O ( -0.000016 0.000176 0.000053 )
13 O ( 0.000029 -0.000061 -0.000091 )
14 N ( -0.000022 0.000057 -0.000251 )
15 O ( -0.000043 -0.000123 -0.000123 )
16 O ( 0.000017 0.000006 -0.000055 )
17 H ( 0.000013 0.000078 -0.000385 )
18 H ( -0.000014 0.000206 0.000182 )
19 H ( -0.000004 -0.000393 0.000060 )
20 H ( 0.000021 -0.000032 -0.000079 )
21 H ( -0.000046 -0.000006 0.000099 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.117921E-02
|F|/nion = 0.561530E-04
max|Fatom|= 0.559439E-03 ( 0.029eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.460306E+01
main loop : 0.106669E+02
epilogue : 0.384934E+01
total : 0.191193E+02
cputime/step: 0.344092E+00 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.191200E+02 0.616775E+00 100.0 %
i/o time : 0.716327E+01 0.231073E+00 37.5 %
FFTs : 0.576083E+00 0.185833E-01 3.0 %
dot products : 0.146203E+01 0.471624E-01 7.6 %
geodesic : 0.111438E+01 0.359478E-01 5.8 %
ffm_dgemm : 0.171515E+00 0.553276E-02 0.9 %
fmf_dgemm : 0.964221E+00 0.311039E-01 5.0 %
m_diagonalize : 0.476002E-02 0.153549E-03 0.0 %
exchange correlation : 0.672389E+00 0.216900E-01 3.5 %
local pseudopotentials : 0.400662E-02 0.129246E-03 0.0 %
non-local pseudopotentials : 0.247235E+01 0.797532E-01 12.9 %
hartree potentials : 0.745702E-02 0.240549E-03 0.0 %
ion-ion interaction : 0.596523E-02 0.192427E-03 0.0 %
structure factors : 0.883423E-01 0.284975E-02 0.5 %
phase factors : 0.122069E-03 0.393772E-05 0.0 %
masking and packing : 0.942156E+00 0.303921E-01 4.9 %
queue fft : 0.487606E+01 0.157292E+00 25.5 %
queue fft (serial) : 0.164383E+01 0.530269E-01 8.6 %
queue fft (message passing): 0.306413E+01 0.988429E-01 16.0 %
>>> JOB COMPLETED AT Sat Nov 14 01:01:06 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -168.27577972 -3.7D-06 0.00022 0.00007 0.00264 0.00825 1762.2
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 1.49068 0.00002
2 Stretch 1 17 1.07478 -0.00000
3 Stretch 1 18 1.07781 -0.00001
4 Stretch 1 19 1.08490 -0.00003
5 Stretch 2 3 1.39582 0.00009
6 Stretch 2 7 1.39774 0.00003
7 Stretch 3 4 1.37830 0.00004
8 Stretch 3 14 1.47928 -0.00000
9 Stretch 4 5 1.37487 0.00003
10 Stretch 4 20 1.07140 0.00001
11 Stretch 5 6 1.37617 -0.00003
12 Stretch 5 11 1.47723 -0.00005
13 Stretch 6 7 1.37672 -0.00009
14 Stretch 6 21 1.07127 0.00002
15 Stretch 7 8 1.48209 0.00001
16 Stretch 8 9 1.22421 0.00022
17 Stretch 8 10 1.22471 -0.00005
18 Stretch 11 12 1.22558 0.00017
19 Stretch 11 13 1.22559 0.00003
20 Stretch 14 15 1.22437 0.00007
21 Stretch 14 16 1.22494 -0.00003
22 Bend 1 2 3 123.22688 0.00003
23 Bend 1 2 7 122.46688 -0.00001
24 Bend 2 1 17 111.86901 0.00000
25 Bend 2 1 18 110.75764 0.00001
26 Bend 2 1 19 109.59402 -0.00002
27 Bend 2 3 4 124.11169 -0.00007
28 Bend 2 3 14 120.74287 0.00009
29 Bend 2 7 6 124.01405 0.00003
30 Bend 2 7 8 120.67016 0.00007
31 Bend 3 2 7 114.13476 -0.00002
32 Bend 3 4 5 118.08759 -0.00002
33 Bend 3 4 20 121.29838 -0.00001
34 Bend 3 14 15 116.27306 -0.00001
35 Bend 3 14 16 117.46435 0.00004
36 Bend 4 3 14 115.14494 -0.00002
37 Bend 4 5 6 121.41487 0.00003
38 Bend 4 5 11 119.33806 0.00008
39 Bend 5 4 20 120.61401 0.00002
40 Bend 5 6 7 118.17963 0.00005
41 Bend 5 6 21 120.53489 -0.00005
42 Bend 5 11 12 117.00055 -0.00004
43 Bend 5 11 13 117.15608 -0.00001
44 Bend 6 5 11 119.24218 -0.00011
45 Bend 6 7 8 115.31170 -0.00010
46 Bend 7 6 21 121.28421 -0.00000
47 Bend 7 8 9 116.43216 0.00007
48 Bend 7 8 10 117.55431 -0.00013
49 Bend 9 8 10 125.99214 0.00006
50 Bend 12 11 13 125.84311 0.00005
51 Bend 15 14 16 126.24253 -0.00003
52 Bend 17 1 18 108.72380 -0.00001
53 Bend 17 1 19 108.47362 -0.00001
54 Bend 18 1 19 107.28714 0.00002
55 Torsion 1 2 3 4 -176.41004 0.00003
56 Torsion 1 2 3 14 3.32159 0.00003
57 Torsion 1 2 7 6 176.65717 -0.00004
58 Torsion 1 2 7 8 -2.57246 -0.00004
59 Torsion 2 3 4 5 -0.77527 0.00000
60 Torsion 2 3 4 20 179.27445 0.00001
61 Torsion 2 3 14 15 -126.74103 -0.00003
62 Torsion 2 3 14 16 54.78563 -0.00003
63 Torsion 2 7 6 5 0.37115 0.00002
64 Torsion 2 7 6 21 -179.22177 -0.00001
65 Torsion 2 7 8 9 130.00625 -0.00009
66 Torsion 2 7 8 10 -51.57422 -0.00016
67 Torsion 3 2 1 17 -17.34805 -0.00017
68 Torsion 3 2 1 18 -138.81697 -0.00016
69 Torsion 3 2 1 19 103.00322 -0.00018
70 Torsion 3 2 7 6 1.27665 -0.00002
71 Torsion 3 2 7 8 -177.95299 -0.00002
72 Torsion 3 4 5 6 2.56988 -0.00000
73 Torsion 3 4 5 11 -178.24168 0.00004
74 Torsion 4 3 2 7 -1.06933 0.00001
75 Torsion 4 3 14 15 53.01352 -0.00003
76 Torsion 4 3 14 16 -125.45982 -0.00003
77 Torsion 4 5 6 7 -2.38053 -0.00001
78 Torsion 4 5 6 21 177.21556 0.00002
79 Torsion 4 5 11 12 179.44617 -0.00003
80 Torsion 4 5 11 13 -0.37829 0.00003
81 Torsion 5 4 3 14 179.47953 0.00000
82 Torsion 5 6 7 8 179.63818 0.00003
83 Torsion 6 5 4 20 -177.47948 -0.00001
84 Torsion 6 5 11 12 -1.34758 0.00001
85 Torsion 6 5 11 13 178.82796 0.00007
86 Torsion 6 7 8 9 -49.28739 -0.00009
87 Torsion 6 7 8 10 129.13214 -0.00016
88 Torsion 7 2 1 17 167.69260 -0.00014
89 Torsion 7 2 1 18 46.22368 -0.00014
90 Torsion 7 2 1 19 -71.95613 -0.00016
91 Torsion 7 2 3 14 178.66230 0.00001
92 Torsion 7 6 5 11 178.43027 -0.00005
93 Torsion 8 7 6 21 0.04526 -0.00000
94 Torsion 11 5 4 20 1.70896 0.00003
95 Torsion 11 5 6 21 -1.97364 -0.00003
96 Torsion 14 3 4 20 -0.47075 0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.3D-05 step=-4.1D-04
****************************************************
* *
* 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 Sat Nov 14 01:01:07 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 01:01:11 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757364E+03 -0.15739E-04 0.11074E-02
20 -0.1682757793E+03 -0.90897E-06 0.13523E-05
30 -0.1682757823E+03 -0.76236E-07 0.29916E-06
40 -0.1682757823E+03 -0.62803E-07 0.59152E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 01:01:35 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757823E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496019373E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124413100E+03 ( 0.74391E+01/electron)
exc-corr energy : -0.4242068771E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764429447E+03 ( 0.84020E+01/ion)
kinetic (planewave) : 0.1178716737E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269516296E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5659393363E+01 ( -0.13475E+00/electron)
V_Coul (planewave) : 0.6248826200E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510346444E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381433404E+01
orbital energies:
-0.2395157E+00 ( -6.518eV)
-0.2457310E+00 ( -6.687eV)
-0.2475910E+00 ( -6.737eV)
-0.2614892E+00 ( -7.116eV)
-0.2617947E+00 ( -7.124eV)
-0.2719069E+00 ( -7.399eV)
-0.2749128E+00 ( -7.481eV)
-0.2791818E+00 ( -7.597eV)
-0.2837251E+00 ( -7.721eV)
-0.2873594E+00 ( -7.820eV)
-0.2941219E+00 ( -8.004eV)
-0.3550477E+00 ( -9.661eV)
-0.3580905E+00 ( -9.744eV)
-0.3677765E+00 ( -10.008eV)
-0.3854362E+00 ( -10.488eV)
-0.4041778E+00 ( -10.998eV)
-0.4355309E+00 ( -11.851eV)
-0.4472618E+00 ( -12.171eV)
-0.4557183E+00 ( -12.401eV)
-0.4619974E+00 ( -12.572eV)
-0.4687437E+00 ( -12.755eV)
-0.4730487E+00 ( -12.872eV)
-0.4806854E+00 ( -13.080eV)
-0.4871660E+00 ( -13.257eV)
-0.4936561E+00 ( -13.433eV)
-0.5099379E+00 ( -13.876eV)
-0.5117409E+00 ( -13.925eV)
-0.5356835E+00 ( -14.577eV)
-0.5410053E+00 ( -14.722eV)
-0.6123787E+00 ( -16.664eV)
-0.6510917E+00 ( -17.717eV)
-0.6636974E+00 ( -18.060eV)
-0.6947421E+00 ( -18.905eV)
-0.7668316E+00 ( -20.867eV)
-0.7707062E+00 ( -20.972eV)
-0.8480443E+00 ( -23.077eV)
-0.9728011E+00 ( -26.471eV)
-0.9797318E+00 ( -26.660eV)
-0.9800836E+00 ( -26.670eV)
-0.1135196E+01 ( -30.890eV)
-0.1142311E+01 ( -31.084eV)
-0.1142448E+01 ( -31.088eV)
Total PSPW energy : -0.1682757823E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0146, 0.0008, 0.0257 )
spin down ( -0.0146, 0.0008, 0.0257 )
total ( -0.0146, 0.0008, 0.0257 )
ionic ( -0.0231, 0.0004, 0.0255 )
crystal ( -0.0147, -0.0212, -0.0063 )
== Crystal Dipole ==
mu = ( -0.0009, -1.8454, -2.6866 ) au
|mu| = 3.2593 au, 8.2839 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7072, -0.0323, -0.0138 ) au
|mu| = 0.7080 au, 1.7996 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.458277E+01
main loop : 0.242816E+02
epilogue : 0.377792E+01
total : 0.326423E+02
cputime/step: 0.341995E+00 ( 71 evalulations, 31 linesearches)
Time spent doing total step percent
total time : 0.326431E+02 0.459762E+00 100.0 %
i/o time : 0.706642E+01 0.995271E-01 21.6 %
FFTs : 0.130474E+01 0.183767E-01 4.0 %
dot products : 0.321183E+01 0.452371E-01 9.8 %
geodesic : 0.265449E+01 0.373872E-01 8.1 %
ffm_dgemm : 0.402046E+00 0.566262E-02 1.2 %
fmf_dgemm : 0.228893E+01 0.322385E-01 7.0 %
m_diagonalize : 0.105264E-01 0.148259E-03 0.0 %
exchange correlation : 0.152530E+01 0.214831E-01 4.7 %
local pseudopotentials : 0.184202E-02 0.259440E-04 0.0 %
non-local pseudopotentials : 0.542323E+01 0.763836E-01 16.6 %
hartree potentials : 0.182624E-01 0.257217E-03 0.1 %
ion-ion interaction : 0.584793E-02 0.823652E-04 0.0 %
structure factors : 0.190171E+00 0.267847E-02 0.6 %
phase factors : 0.124931E-03 0.175960E-05 0.0 %
masking and packing : 0.210918E+01 0.297067E-01 6.5 %
queue fft : 0.112278E+02 0.158138E+00 34.4 %
queue fft (serial) : 0.378224E+01 0.532710E-01 11.6 %
queue fft (message passing): 0.705818E+01 0.994109E-01 21.6 %
>>> JOB COMPLETED AT Sat Nov 14 01:01:39 2015 <<<
Line search:
step= 1.00 grad=-5.6D-06 hess= 3.0D-06 energy= -168.275782 mode=accept
new step= 1.00 predicted energy= -168.275782
--------
Step 28
--------
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 -2.75789954 -0.08221023 0.01303917
2 C 6.0000 -1.26864095 -0.03097146 0.05562842
3 C 6.0000 -0.54305705 1.15933675 -0.01426416
4 C 6.0000 0.83327649 1.22489963 -0.04715850
5 C 6.0000 1.53893338 0.04618093 0.00699836
6 C 6.0000 0.89937696 -1.17198663 0.03792559
7 C 6.0000 -0.47711541 -1.18313531 0.06576587
8 N 7.0000 -1.09842481 -2.52828231 0.09289316
9 O 8.0000 -0.68979232 -3.33361233 -0.73357608
10 O 8.0000 -1.94527259 -2.74416168 0.95067550
11 N 7.0000 3.01543304 0.08701531 0.01335973
12 O 8.0000 3.60158572 -0.98772100 0.07317458
13 O 8.0000 3.54409127 1.19164055 -0.03852957
14 N 7.0000 -1.23610548 2.46529636 -0.06452667
15 O 8.0000 -0.92602586 3.20843060 -0.98695772
16 O 8.0000 -2.03787625 2.71394812 0.82772877
17 H 1.0000 -3.19739644 0.87573746 0.22381038
18 H 1.0000 -3.13615492 -0.79955356 0.72288140
19 H 1.0000 -3.08319672 -0.40052755 -0.97176465
20 H 1.0000 1.34450001 2.16422932 -0.11196222
21 H 1.0000 1.46267095 -2.08319176 0.03496122
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2781045402
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2273998476 0.1620923823 3.0948837833
****************************************************
* *
* 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 Sat Nov 14 01:01:39 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 01:01:44 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757824E+03 -0.28106E-07 0.57710E-11
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 01:01:45 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757824E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496019310E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124413107E+03 ( 0.74391E+01/electron)
exc-corr energy : -0.4242068782E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764429447E+03 ( 0.84020E+01/ion)
kinetic (planewave) : 0.1178716745E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269516304E+03 ( -0.17308E+02/electron)
V_nl (planewave) : -0.5659393964E+01 ( -0.13475E+00/electron)
V_Coul (planewave) : 0.6248826213E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510346459E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381433396E+01
orbital energies:
-0.2395156E+00 ( -6.518eV)
-0.2457310E+00 ( -6.687eV)
-0.2475909E+00 ( -6.737eV)
-0.2614891E+00 ( -7.116eV)
-0.2617947E+00 ( -7.124eV)
-0.2719069E+00 ( -7.399eV)
-0.2749128E+00 ( -7.481eV)
-0.2791819E+00 ( -7.597eV)
-0.2837251E+00 ( -7.721eV)
-0.2873593E+00 ( -7.820eV)
-0.2941219E+00 ( -8.004eV)
-0.3550477E+00 ( -9.661eV)
-0.3580905E+00 ( -9.744eV)
-0.3677765E+00 ( -10.008eV)
-0.3854363E+00 ( -10.488eV)
-0.4041778E+00 ( -10.998eV)
-0.4355309E+00 ( -11.851eV)
-0.4472618E+00 ( -12.171eV)
-0.4557183E+00 ( -12.401eV)
-0.4619974E+00 ( -12.572eV)
-0.4687437E+00 ( -12.755eV)
-0.4730487E+00 ( -12.872eV)
-0.4806854E+00 ( -13.080eV)
-0.4871661E+00 ( -13.257eV)
-0.4936561E+00 ( -13.433eV)
-0.5099379E+00 ( -13.876eV)
-0.5117409E+00 ( -13.925eV)
-0.5356836E+00 ( -14.577eV)
-0.5410053E+00 ( -14.722eV)
-0.6123787E+00 ( -16.664eV)
-0.6510917E+00 ( -17.717eV)
-0.6636974E+00 ( -18.060eV)
-0.6947421E+00 ( -18.905eV)
-0.7668316E+00 ( -20.867eV)
-0.7707062E+00 ( -20.972eV)
-0.8480443E+00 ( -23.077eV)
-0.9728011E+00 ( -26.471eV)
-0.9797315E+00 ( -26.660eV)
-0.9800837E+00 ( -26.670eV)
-0.1135196E+01 ( -30.890eV)
-0.1142311E+01 ( -31.084eV)
-0.1142448E+01 ( -31.088eV)
Total PSPW energy : -0.1682757824E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0146, 0.0008, 0.0257 )
spin down ( -0.0146, 0.0008, 0.0257 )
total ( -0.0146, 0.0008, 0.0257 )
ionic ( -0.0231, 0.0004, 0.0255 )
crystal ( -0.0147, -0.0212, -0.0063 )
== Crystal Dipole ==
mu = ( -0.0009, -1.8454, -2.6866 ) au
|mu| = 3.2593 au, 8.2839 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7072, -0.0323, -0.0138 ) au
|mu| = 0.7080 au, 1.7996 Debye
Translation force removed: ( -0.00000 -0.00001 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( 0.000002 0.000103 0.000178 )
2 C ( -0.000076 -0.000095 -0.000095 )
3 C ( 0.000087 -0.000082 0.000323 )
4 C ( -0.000104 0.000022 0.000116 )
5 C ( -0.000080 -0.000104 0.000082 )
6 C ( 0.000064 0.000111 0.000044 )
7 C ( 0.000080 0.000016 -0.000541 )
8 N ( 0.000066 0.000150 -0.000043 )
9 O ( -0.000026 -0.000053 0.000196 )
10 O ( -0.000220 -0.000089 0.000133 )
11 N ( -0.000019 -0.000003 -0.000061 )
12 O ( 0.000030 0.000345 0.000067 )
13 O ( 0.000121 -0.000260 0.000002 )
14 N ( -0.000011 0.000131 -0.000164 )
15 O ( -0.000069 -0.000225 -0.000053 )
16 O ( 0.000152 0.000075 -0.000179 )
17 H ( 0.000038 0.000060 -0.000416 )
18 H ( 0.000001 0.000126 0.000173 )
19 H ( -0.000002 -0.000403 0.000076 )
20 H ( 0.000012 -0.000041 -0.000082 )
21 H ( -0.000015 0.000007 0.000070 )
C.O.M. ( 0.000000 0.000000 -0.000000 )
===============================================
|F| = 0.121479E-02
|F|/nion = 0.578471E-04
max|Fatom|= 0.546914E-03 ( 0.028eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.458370E+01
main loop : 0.172128E+01
epilogue : 0.383055E+01
total : 0.101355E+02
cputime/step: 0.344256E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.101363E+02 0.202726E+01 100.0 %
i/o time : 0.711773E+01 0.142355E+01 70.2 %
FFTs : 0.926821E-01 0.185364E-01 0.9 %
dot products : 0.273563E+00 0.547126E-01 2.7 %
geodesic : 0.854013E-01 0.170803E-01 0.8 %
ffm_dgemm : 0.162530E-01 0.325060E-02 0.2 %
fmf_dgemm : 0.791051E-01 0.158210E-01 0.8 %
m_diagonalize : 0.663995E-03 0.132799E-03 0.0 %
exchange correlation : 0.106928E+00 0.213855E-01 1.1 %
local pseudopotentials : 0.402808E-02 0.805616E-03 0.0 %
non-local pseudopotentials : 0.475857E+00 0.951714E-01 4.7 %
hartree potentials : 0.118923E-02 0.237846E-03 0.0 %
ion-ion interaction : 0.457597E-02 0.915194E-03 0.0 %
structure factors : 0.187022E-01 0.374044E-02 0.2 %
phase factors : 0.118016E-03 0.236032E-04 0.0 %
masking and packing : 0.166396E+00 0.332792E-01 1.6 %
queue fft : 0.785955E+00 0.157191E+00 7.8 %
queue fft (serial) : 0.264470E+00 0.528940E-01 2.6 %
queue fft (message passing): 0.494347E+00 0.988695E-01 4.9 %
>>> JOB COMPLETED AT Sat Nov 14 01:01:49 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -168.27578235 -2.6D-06 0.00029 0.00008 0.00261 0.01113 1805.1
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 1.49075 0.00003
2 Stretch 1 17 1.07482 0.00003
3 Stretch 1 18 1.07775 -0.00004
4 Stretch 1 19 1.08489 -0.00002
5 Stretch 2 3 1.39578 -0.00003
6 Stretch 2 7 1.39789 0.00012
7 Stretch 3 4 1.37829 0.00009
8 Stretch 3 14 1.47932 0.00001
9 Stretch 4 5 1.37487 0.00006
10 Stretch 4 20 1.07140 0.00002
11 Stretch 5 6 1.37620 0.00003
12 Stretch 5 11 1.47708 -0.00013
13 Stretch 6 7 1.37682 -0.00009
14 Stretch 6 21 1.07126 0.00002
15 Stretch 7 8 1.48195 -0.00005
16 Stretch 8 9 1.22417 0.00006
17 Stretch 8 10 1.22456 -0.00021
18 Stretch 11 12 1.22565 0.00029
19 Stretch 11 13 1.22571 0.00017
20 Stretch 14 15 1.22445 0.00019
21 Stretch 14 16 1.22506 0.00013
22 Bend 1 2 3 123.17541 -0.00010
23 Bend 1 2 7 122.51639 0.00007
24 Bend 2 1 17 111.85487 -0.00000
25 Bend 2 1 18 110.77379 0.00002
26 Bend 2 1 19 109.60675 -0.00000
27 Bend 2 3 4 124.11578 -0.00004
28 Bend 2 3 14 120.73155 -0.00007
29 Bend 2 7 6 124.00558 0.00000
30 Bend 2 7 8 120.72183 0.00013
31 Bend 3 2 7 114.13571 0.00003
32 Bend 3 4 5 118.08655 -0.00004
33 Bend 3 4 20 121.30735 0.00001
34 Bend 3 14 15 116.27923 0.00006
35 Bend 3 14 16 117.45514 -0.00005
36 Bend 4 3 14 115.15218 0.00011
37 Bend 4 5 6 121.41585 0.00003
38 Bend 4 5 11 119.30915 0.00005
39 Bend 5 4 20 120.60607 0.00003
40 Bend 5 6 7 118.17972 0.00001
41 Bend 5 6 21 120.56327 -0.00001
42 Bend 5 11 12 117.00195 -0.00007
43 Bend 5 11 13 117.12095 -0.00010
44 Bend 6 5 11 119.26956 -0.00008
45 Bend 6 7 8 115.26917 -0.00013
46 Bend 7 6 21 121.25622 -0.00000
47 Bend 7 8 9 116.41204 -0.00001
48 Bend 7 8 10 117.56624 -0.00006
49 Bend 9 8 10 125.99984 0.00007
50 Bend 12 11 13 125.87688 0.00017
51 Bend 15 14 16 126.24493 -0.00000
52 Bend 17 1 18 108.69621 -0.00004
53 Bend 17 1 19 108.47591 -0.00001
54 Bend 18 1 19 107.29828 0.00003
55 Torsion 1 2 3 4 -176.45330 0.00003
56 Torsion 1 2 3 14 3.27921 0.00004
57 Torsion 1 2 7 6 176.64522 -0.00004
58 Torsion 1 2 7 8 -2.64978 -0.00003
59 Torsion 2 3 4 5 -0.75002 -0.00001
60 Torsion 2 3 4 20 179.31348 -0.00000
61 Torsion 2 3 14 15 -126.70743 -0.00005
62 Torsion 2 3 14 16 54.84332 -0.00006
63 Torsion 2 7 6 5 0.44296 0.00001
64 Torsion 2 7 6 21 -179.23463 0.00000
65 Torsion 2 7 8 9 130.40787 -0.00002
66 Torsion 2 7 8 10 -51.19046 -0.00005
67 Torsion 3 2 1 17 -17.37988 -0.00017
68 Torsion 3 2 1 18 -138.81508 -0.00013
69 Torsion 3 2 1 19 102.97368 -0.00018
70 Torsion 3 2 7 6 1.28093 -0.00003
71 Torsion 3 2 7 8 -178.01407 -0.00001
72 Torsion 3 4 5 6 2.62716 -0.00000
73 Torsion 3 4 5 11 -178.22727 0.00001
74 Torsion 4 3 2 7 -1.12364 0.00003
75 Torsion 4 3 14 15 53.04793 -0.00004
76 Torsion 4 3 14 16 -125.40133 -0.00005
77 Torsion 4 5 6 7 -2.48364 0.00000
78 Torsion 4 5 6 21 177.19627 0.00001
79 Torsion 4 5 11 12 179.43651 0.00001
80 Torsion 4 5 11 13 -0.40232 -0.00001
81 Torsion 5 4 3 14 179.50398 -0.00002
82 Torsion 5 6 7 8 179.77277 0.00000
83 Torsion 6 5 4 20 -177.43588 -0.00002
84 Torsion 6 5 11 12 -1.39938 0.00002
85 Torsion 6 5 11 13 178.76179 0.00000
86 Torsion 6 7 8 9 -48.94586 -0.00002
87 Torsion 6 7 8 10 129.45581 -0.00004
88 Torsion 7 2 1 17 167.67547 -0.00016
89 Torsion 7 2 1 18 46.24027 -0.00013
90 Torsion 7 2 1 19 -71.97097 -0.00017
91 Torsion 7 2 3 14 178.60888 0.00004
92 Torsion 7 6 5 11 178.37045 -0.00001
93 Torsion 8 7 6 21 0.09518 -0.00001
94 Torsion 11 5 4 20 1.70969 -0.00000
95 Torsion 11 5 6 21 -1.94963 -0.00000
96 Torsion 14 3 4 20 -0.43251 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.3D-05 step=-4.0D-04
****************************************************
* *
* 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 Sat Nov 14 01:01:49 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 01:01:54 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757687E+03 -0.54040E-05 0.37743E-03
20 -0.1682757835E+03 -0.32540E-06 0.51652E-06
30 -0.1682757844E+03 -0.97357E-07 0.49852E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 01:02:13 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757844E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496122356E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124487172E+03 ( 0.74393E+01/electron)
exc-corr energy : -0.4242128529E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764511870E+03 ( 0.84024E+01/ion)
kinetic (planewave) : 0.1178744815E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269688003E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5660084469E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6248974345E+03 ( 0.14879E+02/electron)
V_xc. (planewave) : -0.5510425477E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381433055E+01
orbital energies:
-0.2395066E+00 ( -6.517eV)
-0.2456756E+00 ( -6.685eV)
-0.2475950E+00 ( -6.737eV)
-0.2615197E+00 ( -7.116eV)
-0.2617894E+00 ( -7.124eV)
-0.2719010E+00 ( -7.399eV)
-0.2749266E+00 ( -7.481eV)
-0.2791635E+00 ( -7.596eV)
-0.2837204E+00 ( -7.720eV)
-0.2873473E+00 ( -7.819eV)
-0.2941144E+00 ( -8.003eV)
-0.3550934E+00 ( -9.663eV)
-0.3580914E+00 ( -9.744eV)
-0.3678152E+00 ( -10.009eV)
-0.3854542E+00 ( -10.489eV)
-0.4041598E+00 ( -10.998eV)
-0.4355544E+00 ( -11.852eV)
-0.4472842E+00 ( -12.171eV)
-0.4557078E+00 ( -12.401eV)
-0.4620031E+00 ( -12.572eV)
-0.4687436E+00 ( -12.755eV)
-0.4730702E+00 ( -12.873eV)
-0.4806887E+00 ( -13.080eV)
-0.4872296E+00 ( -13.258eV)
-0.4936641E+00 ( -13.433eV)
-0.5099156E+00 ( -13.876eV)
-0.5117487E+00 ( -13.926eV)
-0.5356803E+00 ( -14.577eV)
-0.5409960E+00 ( -14.721eV)
-0.6123936E+00 ( -16.664eV)
-0.6511107E+00 ( -17.718eV)
-0.6637088E+00 ( -18.061eV)
-0.6947546E+00 ( -18.905eV)
-0.7668409E+00 ( -20.867eV)
-0.7707423E+00 ( -20.973eV)
-0.8480820E+00 ( -23.078eV)
-0.9728429E+00 ( -26.473eV)
-0.9796689E+00 ( -26.658eV)
-0.9801359E+00 ( -26.671eV)
-0.1135347E+01 ( -30.895eV)
-0.1142334E+01 ( -31.085eV)
-0.1142489E+01 ( -31.089eV)
Total PSPW energy : -0.1682757844E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0146, 0.0009, 0.0255 )
spin down ( -0.0146, 0.0009, 0.0255 )
total ( -0.0146, 0.0009, 0.0255 )
ionic ( -0.0230, 0.0005, 0.0254 )
crystal ( -0.0146, -0.0215, -0.0071 )
== Crystal Dipole ==
mu = ( 0.0013, -1.8799, -2.7417 ) au
|mu| = 3.3243 au, 8.4491 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7074, -0.0323, -0.0139 ) au
|mu| = 0.7083 au, 1.8003 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.455619E+01
main loop : 0.194612E+02
epilogue : 0.377841E+01
total : 0.277958E+02
cputime/step: 0.341425E+00 ( 57 evalulations, 25 linesearches)
Time spent doing total step percent
total time : 0.277966E+02 0.487659E+00 100.0 %
i/o time : 0.704936E+01 0.123673E+00 25.4 %
FFTs : 0.104470E+01 0.183281E-01 3.8 %
dot products : 0.257233E+01 0.451287E-01 9.3 %
geodesic : 0.214086E+01 0.375589E-01 7.7 %
ffm_dgemm : 0.325268E+00 0.570645E-02 1.2 %
fmf_dgemm : 0.185357E+01 0.325187E-01 6.7 %
m_diagonalize : 0.872968E-02 0.153152E-03 0.0 %
exchange correlation : 0.122097E+01 0.214206E-01 4.4 %
local pseudopotentials : 0.186610E-02 0.327386E-04 0.0 %
non-local pseudopotentials : 0.436082E+01 0.765057E-01 15.7 %
hartree potentials : 0.137737E-01 0.241644E-03 0.0 %
ion-ion interaction : 0.417686E-02 0.732782E-04 0.0 %
structure factors : 0.153113E+00 0.268620E-02 0.6 %
phase factors : 0.129222E-03 0.226705E-05 0.0 %
masking and packing : 0.169901E+01 0.298071E-01 6.1 %
queue fft : 0.894832E+01 0.156988E+00 32.2 %
queue fft (serial) : 0.303810E+01 0.533000E-01 10.9 %
queue fft (message passing): 0.560188E+01 0.982786E-01 20.2 %
>>> JOB COMPLETED AT Sat Nov 14 01:02:17 2015 <<<
Line search:
step= 1.00 grad=-3.3D-06 hess= 1.3D-06 energy= -168.275784 mode=downhill
new step= 1.28 predicted energy= -168.275784
--------
Step 29
--------
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 -2.75797776 -0.08234323 0.01359052
2 C 6.0000 -1.26882523 -0.03133191 0.05526278
3 C 6.0000 -0.54316684 1.15886472 -0.01402360
4 C 6.0000 0.83298158 1.22471744 -0.04620949
5 C 6.0000 1.53890723 0.04617461 0.00721388
6 C 6.0000 0.89952259 -1.17199814 0.03702163
7 C 6.0000 -0.47711368 -1.18333670 0.06476108
8 N 7.0000 -1.09889686 -2.52823521 0.09265015
9 O 8.0000 -0.68814846 -3.33533063 -0.73084747
10 O 8.0000 -1.94843635 -2.74289466 0.94828249
11 N 7.0000 3.01551930 0.08783083 0.01332352
12 O 8.0000 3.60213193 -0.98627968 0.07261143
13 O 8.0000 3.54439249 1.19222427 -0.03781940
14 N 7.0000 -1.23579329 2.46519434 -0.06483971
15 O 8.0000 -0.92641026 3.20659399 -0.98873007
16 O 8.0000 -2.03589537 2.71595468 0.82816025
17 H 1.0000 -3.19700302 0.87570250 0.22489809
18 H 1.0000 -3.13583274 -0.80052077 0.72284685
19 H 1.0000 -3.08403492 -0.40024172 -0.97116323
20 H 1.0000 1.34438850 2.16394154 -0.11038451
21 H 1.0000 1.46260065 -2.08332506 0.03349738
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2945206733
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2211704688 0.1808670101 3.0738113858
****************************************************
* *
* 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 Sat Nov 14 01:02:17 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 01:02:22 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757833E+03 -0.44707E-06 0.30467E-04
20 -0.1682757844E+03 -0.97789E-07 0.34431E-07
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 01:02:34 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757844E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496152639E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124508226E+03 ( 0.74393E+01/electron)
exc-corr energy : -0.4242145703E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764535398E+03 ( 0.84025E+01/ion)
kinetic (planewave) : 0.1178752808E+03 ( 0.28066E+01/electron)
V_local (planewave) : -0.7269736934E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5660277163E+01 ( -0.13477E+00/electron)
V_Coul (planewave) : 0.6249016452E+03 ( 0.14879E+02/electron)
V_xc. (planewave) : -0.5510448181E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381433037E+01
orbital energies:
-0.2395045E+00 ( -6.517eV)
-0.2456596E+00 ( -6.685eV)
-0.2475958E+00 ( -6.737eV)
-0.2615266E+00 ( -7.117eV)
-0.2617888E+00 ( -7.124eV)
-0.2718986E+00 ( -7.399eV)
-0.2749304E+00 ( -7.481eV)
-0.2791581E+00 ( -7.596eV)
-0.2837192E+00 ( -7.720eV)
-0.2873437E+00 ( -7.819eV)
-0.2941126E+00 ( -8.003eV)
-0.3551071E+00 ( -9.663eV)
-0.3580913E+00 ( -9.744eV)
-0.3678261E+00 ( -10.009eV)
-0.3854606E+00 ( -10.489eV)
-0.4041534E+00 ( -10.998eV)
-0.4355613E+00 ( -11.852eV)
-0.4472907E+00 ( -12.171eV)
-0.4557045E+00 ( -12.400eV)
-0.4620051E+00 ( -12.572eV)
-0.4687441E+00 ( -12.755eV)
-0.4730764E+00 ( -12.873eV)
-0.4806899E+00 ( -13.080eV)
-0.4872482E+00 ( -13.259eV)
-0.4936666E+00 ( -13.433eV)
-0.5099094E+00 ( -13.875eV)
-0.5117514E+00 ( -13.926eV)
-0.5356803E+00 ( -14.577eV)
-0.5409930E+00 ( -14.721eV)
-0.6123977E+00 ( -16.664eV)
-0.6511170E+00 ( -17.718eV)
-0.6637126E+00 ( -18.061eV)
-0.6947580E+00 ( -18.905eV)
-0.7668439E+00 ( -20.867eV)
-0.7707532E+00 ( -20.973eV)
-0.8480932E+00 ( -23.078eV)
-0.9728544E+00 ( -26.473eV)
-0.9796456E+00 ( -26.658eV)
-0.9801564E+00 ( -26.672eV)
-0.1135391E+01 ( -30.896eV)
-0.1142335E+01 ( -31.085eV)
-0.1142508E+01 ( -31.089eV)
Total PSPW energy : -0.1682757844E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0146, 0.0009, 0.0255 )
spin down ( -0.0146, 0.0009, 0.0255 )
total ( -0.0146, 0.0009, 0.0255 )
ionic ( -0.0230, 0.0005, 0.0253 )
crystal ( -0.0148, -0.0223, -0.0066 )
== Crystal Dipole ==
mu = ( -0.0196, -1.9481, -2.6942 ) au
|mu| = 3.3248 au, 8.4503 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7075, -0.0322, -0.0139 ) au
|mu| = 0.7084 au, 1.8003 Debye
Translation force removed: ( 0.00000 -0.00002 0.00000)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000056 0.000044 0.000107 )
2 C ( 0.000013 -0.000051 -0.000035 )
3 C ( -0.000052 0.000079 0.000356 )
4 C ( 0.000036 -0.000017 0.000067 )
5 C ( -0.000016 0.000028 0.000019 )
6 C ( -0.000053 -0.000036 0.000065 )
7 C ( 0.000011 0.000028 -0.000420 )
8 N ( -0.000023 0.000033 0.000065 )
9 O ( 0.000050 -0.000068 -0.000062 )
10 O ( 0.000046 0.000006 0.000249 )
11 N ( -0.000054 0.000048 -0.000003 )
12 O ( 0.000071 -0.000148 0.000093 )
13 O ( -0.000020 0.000107 -0.000032 )
14 N ( 0.000036 0.000044 -0.000154 )
15 O ( -0.000008 -0.000055 -0.000139 )
16 O ( -0.000017 -0.000003 -0.000139 )
17 H ( 0.000001 0.000038 -0.000389 )
18 H ( -0.000001 0.000216 0.000197 )
19 H ( 0.000018 -0.000369 0.000081 )
20 H ( 0.000001 0.000015 -0.000089 )
21 H ( -0.000001 0.000017 0.000073 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.973598E-03
|F|/nion = 0.463618E-04
max|Fatom|= 0.421347E-03 ( 0.022eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.457067E+01
main loop : 0.127157E+02
epilogue : 0.383846E+01
total : 0.211248E+02
cputime/step: 0.343667E+00 ( 37 evalulations, 16 linesearches)
Time spent doing total step percent
total time : 0.211256E+02 0.570961E+00 100.0 %
i/o time : 0.711690E+01 0.192349E+00 33.7 %
FFTs : 0.675619E+00 0.182600E-01 3.2 %
dot products : 0.172908E+01 0.467320E-01 8.2 %
geodesic : 0.136503E+01 0.368926E-01 6.5 %
ffm_dgemm : 0.208950E+00 0.564730E-02 1.0 %
fmf_dgemm : 0.118122E+01 0.319248E-01 5.6 %
m_diagonalize : 0.569700E-02 0.153973E-03 0.0 %
exchange correlation : 0.791141E+00 0.213822E-01 3.7 %
local pseudopotentials : 0.398993E-02 0.107836E-03 0.0 %
non-local pseudopotentials : 0.292634E+01 0.790903E-01 13.9 %
hartree potentials : 0.912881E-02 0.246725E-03 0.0 %
ion-ion interaction : 0.605798E-02 0.163729E-03 0.0 %
structure factors : 0.104453E+00 0.282305E-02 0.5 %
phase factors : 0.142335E-03 0.384689E-05 0.0 %
masking and packing : 0.110804E+01 0.299470E-01 5.2 %
queue fft : 0.580655E+01 0.156934E+00 27.5 %
queue fft (serial) : 0.195958E+01 0.529616E-01 9.3 %
queue fft (message passing): 0.364532E+01 0.985222E-01 17.3 %
>>> JOB COMPLETED AT Sat Nov 14 01:02:38 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -168.27578445 -2.1D-06 0.00018 0.00005 0.00188 0.00597 1854.0
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 1.49061 -0.00003
2 Stretch 1 17 1.07482 0.00003
3 Stretch 1 18 1.07777 0.00001
4 Stretch 1 19 1.08495 -0.00001
5 Stretch 2 3 1.39569 -0.00007
6 Stretch 2 7 1.39786 -0.00002
7 Stretch 3 4 1.37810 -0.00002
8 Stretch 3 14 1.47946 0.00000
9 Stretch 4 5 1.37483 0.00001
10 Stretch 4 20 1.07135 -0.00002
11 Stretch 5 6 1.37610 -0.00000
12 Stretch 5 11 1.47721 -0.00000
13 Stretch 6 7 1.37696 0.00006
14 Stretch 6 21 1.07125 0.00001
15 Stretch 7 8 1.48194 -0.00000
16 Stretch 8 9 1.22404 -0.00015
17 Stretch 8 10 1.22471 -0.00009
18 Stretch 11 12 1.22529 -0.00018
19 Stretch 11 13 1.22556 -0.00008
20 Stretch 14 15 1.22432 -0.00000
21 Stretch 14 16 1.22495 0.00002
22 Bend 1 2 3 123.17621 -0.00006
23 Bend 1 2 7 122.53453 0.00003
24 Bend 2 1 17 111.84295 -0.00002
25 Bend 2 1 18 110.77212 0.00001
26 Bend 2 1 19 109.61124 0.00001
27 Bend 2 3 4 124.13200 0.00003
28 Bend 2 3 14 120.74825 -0.00005
29 Bend 2 7 6 124.00856 -0.00002
30 Bend 2 7 8 120.69066 -0.00005
31 Bend 3 2 7 114.11977 0.00003
32 Bend 3 4 5 118.09065 0.00000
33 Bend 3 4 20 121.32970 -0.00000
34 Bend 3 14 15 116.25138 0.00001
35 Bend 3 14 16 117.48428 0.00000
36 Bend 4 3 14 115.11919 0.00001
37 Bend 4 5 6 121.40734 -0.00002
38 Bend 4 5 11 119.29091 0.00001
39 Bend 5 4 20 120.57963 -0.00000
40 Bend 5 6 7 118.18056 -0.00003
41 Bend 5 6 21 120.58289 0.00001
42 Bend 5 11 12 117.00310 -0.00001
43 Bend 5 11 13 117.16779 0.00004
44 Bend 6 5 11 119.29593 0.00001
45 Bend 6 7 8 115.29803 0.00007
46 Bend 7 6 21 121.23581 0.00001
47 Bend 7 8 9 116.41951 0.00003
48 Bend 7 8 10 117.59763 0.00001
49 Bend 9 8 10 125.96071 -0.00004
50 Bend 12 11 13 125.82883 -0.00003
51 Bend 15 14 16 126.24310 -0.00001
52 Bend 17 1 18 108.74617 -0.00001
53 Bend 17 1 19 108.47317 0.00000
54 Bend 18 1 19 107.25914 0.00001
55 Torsion 1 2 3 4 -176.53109 0.00002
56 Torsion 1 2 3 14 3.18220 0.00003
57 Torsion 1 2 7 6 176.69276 -0.00001
58 Torsion 1 2 7 8 -2.67477 -0.00001
59 Torsion 2 3 4 5 -0.70987 -0.00003
60 Torsion 2 3 4 20 179.32476 -0.00001
61 Torsion 2 3 14 15 -126.55814 -0.00001
62 Torsion 2 3 14 16 55.01231 0.00001
63 Torsion 2 7 6 5 0.45903 -0.00001
64 Torsion 2 7 6 21 -179.23087 0.00000
65 Torsion 2 7 8 9 130.66002 0.00004
66 Torsion 2 7 8 10 -50.94883 0.00007
67 Torsion 3 2 1 17 -17.34273 -0.00016
68 Torsion 3 2 1 18 -138.83246 -0.00014
69 Torsion 3 2 1 19 103.00268 -0.00016
70 Torsion 3 2 7 6 1.28811 -0.00002
71 Torsion 3 2 7 8 -178.07942 -0.00001
72 Torsion 3 4 5 6 2.61340 -0.00000
73 Torsion 3 4 5 11 -178.26980 0.00000
74 Torsion 4 3 2 7 -1.15987 0.00003
75 Torsion 4 3 14 15 53.17975 -0.00000
76 Torsion 4 3 14 16 -125.24980 0.00002
77 Torsion 4 5 6 7 -2.49630 0.00002
78 Torsion 4 5 6 21 177.19571 0.00001
79 Torsion 4 5 11 12 179.42841 0.00001
80 Torsion 4 5 11 13 -0.38962 -0.00000
81 Torsion 5 4 3 14 179.56227 -0.00004
82 Torsion 5 6 7 8 179.85746 -0.00001
83 Torsion 6 5 4 20 -177.42095 -0.00002
84 Torsion 6 5 11 12 -1.43594 0.00002
85 Torsion 6 5 11 13 178.74603 0.00000
86 Torsion 6 7 8 9 -48.76008 0.00004
87 Torsion 6 7 8 10 129.63107 0.00008
88 Torsion 7 2 1 17 167.66927 -0.00017
89 Torsion 7 2 1 18 46.17953 -0.00015
90 Torsion 7 2 1 19 -71.98533 -0.00017
91 Torsion 7 2 3 14 178.55343 0.00005
92 Torsion 7 6 5 11 178.38695 0.00002
93 Torsion 8 7 6 21 0.16755 0.00000
94 Torsion 11 5 4 20 1.69584 -0.00002
95 Torsion 11 5 6 21 -1.92104 0.00000
96 Torsion 14 3 4 20 -0.40310 -0.00002
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.3D-05 step=-3.9D-04
****************************************************
* *
* 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 Sat Nov 14 01:02:38 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 01:02:43 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757805E+03 -0.16746E-05 0.11641E-03
20 -0.1682757847E+03 -0.76929E-07 0.11128E-06
30 -0.1682757847E+03 -0.59505E-07 0.52550E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 01:03:00 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757847E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496124787E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124450535E+03 ( 0.74392E+01/electron)
exc-corr energy : -0.4242123129E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764475666E+03 ( 0.84023E+01/ion)
kinetic (planewave) : 0.1178742290E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269613968E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5660005748E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6248901070E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510418129E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381434078E+01
orbital energies:
-0.2395044E+00 ( -6.517eV)
-0.2456646E+00 ( -6.685eV)
-0.2475904E+00 ( -6.737eV)
-0.2615195E+00 ( -7.116eV)
-0.2617958E+00 ( -7.124eV)
-0.2719026E+00 ( -7.399eV)
-0.2749282E+00 ( -7.481eV)
-0.2791585E+00 ( -7.596eV)
-0.2837238E+00 ( -7.721eV)
-0.2873424E+00 ( -7.819eV)
-0.2941179E+00 ( -8.003eV)
-0.3551337E+00 ( -9.664eV)
-0.3580874E+00 ( -9.744eV)
-0.3678290E+00 ( -10.009eV)
-0.3854711E+00 ( -10.489eV)
-0.4041518E+00 ( -10.998eV)
-0.4355569E+00 ( -11.852eV)
-0.4472931E+00 ( -12.172eV)
-0.4557024E+00 ( -12.400eV)
-0.4620018E+00 ( -12.572eV)
-0.4687410E+00 ( -12.755eV)
-0.4730589E+00 ( -12.873eV)
-0.4806860E+00 ( -13.080eV)
-0.4872209E+00 ( -13.258eV)
-0.4936592E+00 ( -13.433eV)
-0.5099118E+00 ( -13.876eV)
-0.5117541E+00 ( -13.926eV)
-0.5356862E+00 ( -14.577eV)
-0.5409937E+00 ( -14.721eV)
-0.6124054E+00 ( -16.665eV)
-0.6511158E+00 ( -17.718eV)
-0.6637119E+00 ( -18.061eV)
-0.6947658E+00 ( -18.906eV)
-0.7668456E+00 ( -20.867eV)
-0.7707507E+00 ( -20.973eV)
-0.8480929E+00 ( -23.078eV)
-0.9728189E+00 ( -26.472eV)
-0.9795985E+00 ( -26.656eV)
-0.9801866E+00 ( -26.672eV)
-0.1135335E+01 ( -30.894eV)
-0.1142278E+01 ( -31.083eV)
-0.1142531E+01 ( -31.090eV)
Total PSPW energy : -0.1682757847E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0146, 0.0010, 0.0255 )
spin down ( -0.0146, 0.0010, 0.0255 )
total ( -0.0146, 0.0010, 0.0255 )
ionic ( -0.0230, 0.0007, 0.0253 )
crystal ( -0.0144, -0.0213, -0.0070 )
== Crystal Dipole ==
mu = ( 0.0120, -1.8740, -2.7337 ) au
|mu| = 3.3144 au, 8.4238 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7076, -0.0314, -0.0137 ) au
|mu| = 0.7084 au, 1.8006 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.457724E+01
main loop : 0.167636E+02
epilogue : 0.386117E+01
total : 0.252020E+02
cputime/step: 0.342114E+00 ( 49 evalulations, 21 linesearches)
Time spent doing total step percent
total time : 0.252027E+02 0.514342E+00 100.0 %
i/o time : 0.714476E+01 0.145812E+00 28.3 %
FFTs : 0.905962E+00 0.184890E-01 3.6 %
dot products : 0.220713E+01 0.450435E-01 8.8 %
geodesic : 0.179843E+01 0.367027E-01 7.1 %
ffm_dgemm : 0.274983E+00 0.561189E-02 1.1 %
fmf_dgemm : 0.155306E+01 0.316952E-01 6.2 %
m_diagonalize : 0.739812E-02 0.150982E-03 0.0 %
exchange correlation : 0.105338E+01 0.214975E-01 4.2 %
local pseudopotentials : 0.187016E-02 0.381664E-04 0.0 %
non-local pseudopotentials : 0.374052E+01 0.763371E-01 14.8 %
hartree potentials : 0.116277E-01 0.237299E-03 0.0 %
ion-ion interaction : 0.431085E-02 0.879765E-04 0.0 %
structure factors : 0.131834E+00 0.269050E-02 0.5 %
phase factors : 0.128984E-03 0.263234E-05 0.0 %
masking and packing : 0.149916E+01 0.305952E-01 5.9 %
queue fft : 0.777533E+01 0.158680E+00 30.9 %
queue fft (serial) : 0.261396E+01 0.533461E-01 10.4 %
queue fft (message passing): 0.489436E+01 0.998849E-01 19.4 %
>>> JOB COMPLETED AT Sat Nov 14 01:03:04 2015 <<<
Line search:
step= 1.00 grad=-1.3D-06 hess= 1.0D-06 energy= -168.275785 mode=downhill
new step= 0.64 predicted energy= -168.275785
--------
Step 30
--------
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 -2.75798818 -0.08251618 0.01365972
2 C 6.0000 -1.26884903 -0.03114967 0.05558674
3 C 6.0000 -0.54311948 1.15903973 -0.01383756
4 C 6.0000 0.83305721 1.22478494 -0.04611771
5 C 6.0000 1.53889874 0.04619838 0.00732989
6 C 6.0000 0.89941076 -1.17191855 0.03718056
7 C 6.0000 -0.47718770 -1.18316546 0.06496457
8 N 7.0000 -1.09898367 -2.52805902 0.09267359
9 O 8.0000 -0.68888235 -3.33462127 -0.73174361
10 O 8.0000 -1.94773525 -2.74331420 0.94901030
11 N 7.0000 3.01552906 0.08771350 0.01334846
12 O 8.0000 3.60212688 -0.98647410 0.07271398
13 O 8.0000 3.54444337 1.19210830 -0.03803242
14 N 7.0000 -1.23567604 2.46537935 -0.06487278
15 O 8.0000 -0.92600256 3.20682239 -0.98860575
16 O 8.0000 -2.03626967 2.71595181 0.82770021
17 H 1.0000 -3.19739381 0.87539711 0.22464610
18 H 1.0000 -3.13576142 -0.80086230 0.72279390
19 H 1.0000 -3.08363965 -0.40064910 -0.97117502
20 H 1.0000 1.34452185 2.16397231 -0.11059832
21 H 1.0000 1.46241044 -2.08327678 0.03347772
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2872823912
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2210979550 0.1913172604 3.0767163415
****************************************************
* *
* 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 Sat Nov 14 01:03:04 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 01:03:08 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757844E+03 -0.22933E-06 0.15212E-04
20 -0.1682757848E+03 -0.77716E-07 0.51888E-08
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 01:03:19 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757848E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496138581E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124471002E+03 ( 0.74392E+01/electron)
exc-corr energy : -0.4242131105E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764497251E+03 ( 0.84024E+01/ion)
kinetic (planewave) : 0.1178746167E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269658031E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5660112586E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6248942003E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510428712E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381433994E+01
orbital energies:
-0.2395049E+00 ( -6.517eV)
-0.2456639E+00 ( -6.685eV)
-0.2475922E+00 ( -6.737eV)
-0.2615228E+00 ( -7.116eV)
-0.2617939E+00 ( -7.124eV)
-0.2719015E+00 ( -7.399eV)
-0.2749293E+00 ( -7.481eV)
-0.2791595E+00 ( -7.596eV)
-0.2837226E+00 ( -7.721eV)
-0.2873432E+00 ( -7.819eV)
-0.2941163E+00 ( -8.003eV)
-0.3551258E+00 ( -9.664eV)
-0.3580894E+00 ( -9.744eV)
-0.3678285E+00 ( -10.009eV)
-0.3854680E+00 ( -10.489eV)
-0.4041531E+00 ( -10.998eV)
-0.4355585E+00 ( -11.852eV)
-0.4472926E+00 ( -12.172eV)
-0.4557038E+00 ( -12.400eV)
-0.4620027E+00 ( -12.572eV)
-0.4687430E+00 ( -12.755eV)
-0.4730665E+00 ( -12.873eV)
-0.4806877E+00 ( -13.080eV)
-0.4872308E+00 ( -13.258eV)
-0.4936621E+00 ( -13.433eV)
-0.5099116E+00 ( -13.876eV)
-0.5117532E+00 ( -13.926eV)
-0.5356845E+00 ( -14.577eV)
-0.5409937E+00 ( -14.721eV)
-0.6124034E+00 ( -16.664eV)
-0.6511164E+00 ( -17.718eV)
-0.6637122E+00 ( -18.061eV)
-0.6947637E+00 ( -18.906eV)
-0.7668452E+00 ( -20.867eV)
-0.7707515E+00 ( -20.973eV)
-0.8480929E+00 ( -23.078eV)
-0.9728324E+00 ( -26.472eV)
-0.9796163E+00 ( -26.657eV)
-0.9801755E+00 ( -26.672eV)
-0.1135356E+01 ( -30.895eV)
-0.1142300E+01 ( -31.084eV)
-0.1142522E+01 ( -31.090eV)
Total PSPW energy : -0.1682757848E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0146, 0.0010, 0.0255 )
spin down ( -0.0146, 0.0010, 0.0255 )
total ( -0.0146, 0.0010, 0.0255 )
ionic ( -0.0230, 0.0006, 0.0253 )
crystal ( -0.0144, -0.0213, -0.0070 )
== Crystal Dipole ==
mu = ( 0.0121, -1.8742, -2.7338 ) au
|mu| = 3.3146 au, 8.4243 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7075, -0.0316, -0.0138 ) au
|mu| = 0.7084 au, 1.8004 Debye
Translation force removed: ( 0.00000 -0.00002 -0.00001)
============= Ion Gradients =================
Ion Forces:
1 C ( -0.000040 0.000067 0.000065 )
2 C ( 0.000014 0.000001 -0.000067 )
3 C ( -0.000049 0.000078 0.000351 )
4 C ( 0.000028 -0.000003 0.000068 )
5 C ( -0.000014 0.000013 0.000027 )
6 C ( -0.000027 -0.000031 0.000036 )
7 C ( -0.000027 0.000052 -0.000411 )
8 N ( -0.000030 0.000014 0.000044 )
9 O ( 0.000039 -0.000025 -0.000005 )
10 O ( 0.000115 -0.000027 0.000193 )
11 N ( -0.000006 0.000031 -0.000010 )
12 O ( 0.000025 -0.000115 0.000107 )
13 O ( -0.000029 0.000002 -0.000021 )
14 N ( -0.000003 0.000024 -0.000157 )
15 O ( 0.000005 -0.000052 -0.000139 )
16 O ( -0.000035 0.000027 -0.000076 )
17 H ( -0.000015 0.000054 -0.000370 )
18 H ( -0.000004 0.000228 0.000219 )
19 H ( 0.000031 -0.000356 0.000098 )
20 H ( 0.000001 0.000013 -0.000072 )
21 H ( 0.000001 0.000015 0.000084 )
C.O.M. ( -0.000000 0.000000 0.000000 )
===============================================
|F| = 0.925912E-03
|F|/nion = 0.440910E-04
max|Fatom|= 0.415437E-03 ( 0.021eV/Angstrom)
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.458354E+01
main loop : 0.107274E+02
epilogue : 0.385978E+01
total : 0.191707E+02
cputime/step: 0.346044E+00 ( 31 evalulations, 13 linesearches)
Time spent doing total step percent
total time : 0.191714E+02 0.618433E+00 100.0 %
i/o time : 0.715423E+01 0.230782E+00 37.3 %
FFTs : 0.589370E+00 0.190119E-01 3.1 %
dot products : 0.147068E+01 0.474411E-01 7.7 %
geodesic : 0.111107E+01 0.358410E-01 5.8 %
ffm_dgemm : 0.175076E+00 0.564761E-02 0.9 %
fmf_dgemm : 0.963226E+00 0.310718E-01 5.0 %
m_diagonalize : 0.472735E-02 0.152495E-03 0.0 %
exchange correlation : 0.669530E+00 0.215977E-01 3.5 %
local pseudopotentials : 0.399685E-02 0.128931E-03 0.0 %
non-local pseudopotentials : 0.246314E+01 0.794562E-01 12.8 %
hartree potentials : 0.753093E-02 0.242933E-03 0.0 %
ion-ion interaction : 0.618839E-02 0.199626E-03 0.0 %
structure factors : 0.882033E-01 0.284527E-02 0.5 %
phase factors : 0.130177E-03 0.419924E-05 0.0 %
masking and packing : 0.935303E+00 0.301711E-01 4.9 %
queue fft : 0.491399E+01 0.158516E+00 25.6 %
queue fft (serial) : 0.164360E+01 0.530194E-01 8.6 %
queue fft (message passing): 0.310045E+01 0.100014E+00 16.2 %
>>> JOB COMPLETED AT Sat Nov 14 01:03:23 2015 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -168.27578477 -3.2D-07 0.00018 0.00006 0.00054 0.00169 1898.5
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 1.49061 -0.00002
2 Stretch 1 17 1.07480 0.00001
3 Stretch 1 18 1.07778 -0.00000
4 Stretch 1 19 1.08497 0.00001
5 Stretch 2 3 1.39573 -0.00004
6 Stretch 2 7 1.39784 -0.00006
7 Stretch 3 4 1.37812 -0.00007
8 Stretch 3 14 1.47945 -0.00002
9 Stretch 4 5 1.37482 -0.00005
10 Stretch 4 20 1.07137 -0.00002
11 Stretch 5 6 1.37610 0.00008
12 Stretch 5 11 1.47723 0.00001
13 Stretch 6 7 1.37692 0.00009
14 Stretch 6 21 1.07124 0.00001
15 Stretch 7 8 1.48194 0.00001
16 Stretch 8 9 1.22409 -0.00008
17 Stretch 8 10 1.22476 -0.00001
18 Stretch 11 12 1.22536 -0.00012
19 Stretch 11 13 1.22559 0.00001
20 Stretch 14 15 1.22430 -0.00001
21 Stretch 14 16 1.22492 -0.00003
22 Bend 1 2 3 123.19135 -0.00005
23 Bend 1 2 7 122.51868 0.00002
24 Bend 2 1 17 111.85060 -0.00003
25 Bend 2 1 18 110.77049 0.00002
26 Bend 2 1 19 109.60215 0.00002
27 Bend 2 3 4 124.13027 0.00005
28 Bend 2 3 14 120.74854 -0.00002
29 Bend 2 7 6 124.01051 -0.00004
30 Bend 2 7 8 120.69202 -0.00012
31 Bend 3 2 7 114.11873 0.00003
32 Bend 3 4 5 118.09096 0.00003
33 Bend 3 4 20 121.32891 -0.00001
34 Bend 3 14 15 116.25492 0.00002
35 Bend 3 14 16 117.48059 -0.00001
36 Bend 4 3 14 115.12059 -0.00003
37 Bend 4 5 6 121.40646 -0.00002
38 Bend 4 5 11 119.29229 -0.00008
39 Bend 5 4 20 120.58013 -0.00001
40 Bend 5 6 7 118.18170 -0.00006
41 Bend 5 6 21 120.58216 0.00003
42 Bend 5 11 12 117.00600 0.00002
43 Bend 5 11 13 117.16389 0.00000
44 Bend 6 5 11 119.29540 0.00010
45 Bend 6 7 8 115.29468 0.00016
46 Bend 7 6 21 121.23536 0.00003
47 Bend 7 8 9 116.41129 0.00005
48 Bend 7 8 10 117.60309 -0.00002
49 Bend 9 8 10 125.96335 -0.00002
50 Bend 12 11 13 125.82984 -0.00002
51 Bend 15 14 16 126.24369 -0.00001
52 Bend 17 1 18 108.75766 -0.00000
53 Bend 17 1 19 108.47003 -0.00000
54 Bend 18 1 19 107.25337 0.00000
55 Torsion 1 2 3 4 -176.51325 0.00002
56 Torsion 1 2 3 14 3.19246 0.00003
57 Torsion 1 2 7 6 176.67920 -0.00002
58 Torsion 1 2 7 8 -2.68418 -0.00001
59 Torsion 2 3 4 5 -0.70903 -0.00002
60 Torsion 2 3 4 20 179.31212 -0.00001
61 Torsion 2 3 14 15 -126.57747 -0.00001
62 Torsion 2 3 14 16 54.97678 -0.00000
63 Torsion 2 7 6 5 0.45341 -0.00001
64 Torsion 2 7 6 21 -179.22544 0.00001
65 Torsion 2 7 8 9 130.60081 0.00002
66 Torsion 2 7 8 10 -51.01256 0.00009
67 Torsion 3 2 1 17 -17.34344 -0.00016
68 Torsion 3 2 1 18 -138.85201 -0.00015
69 Torsion 3 2 1 19 102.99686 -0.00017
70 Torsion 3 2 7 6 1.29744 -0.00002
71 Torsion 3 2 7 8 -178.06594 -0.00002
72 Torsion 3 4 5 6 2.61688 -0.00001
73 Torsion 3 4 5 11 -178.26951 -0.00000
74 Torsion 4 3 2 7 -1.16672 0.00003
75 Torsion 4 3 14 15 53.15348 -0.00001
76 Torsion 4 3 14 16 -125.29228 0.00000
77 Torsion 4 5 6 7 -2.49757 0.00002
78 Torsion 4 5 6 21 177.18347 0.00001
79 Torsion 4 5 11 12 179.42580 0.00002
80 Torsion 4 5 11 13 -0.39697 0.00000
81 Torsion 5 4 3 14 179.57031 -0.00003
82 Torsion 5 6 7 8 179.84791 -0.00001
83 Torsion 6 5 4 20 -177.40410 -0.00002
84 Torsion 6 5 11 12 -1.44167 0.00003
85 Torsion 6 5 11 13 178.73557 0.00000
86 Torsion 6 7 8 9 -48.81551 0.00003
87 Torsion 6 7 8 10 129.57113 0.00010
88 Torsion 7 2 1 17 167.69444 -0.00017
89 Torsion 7 2 1 18 46.18587 -0.00016
90 Torsion 7 2 1 19 -71.96526 -0.00018
91 Torsion 7 2 3 14 178.53899 0.00004
92 Torsion 7 6 5 11 178.38885 0.00002
93 Torsion 8 7 6 21 0.16906 0.00001
94 Torsion 11 5 4 20 1.70951 -0.00002
95 Torsion 11 5 6 21 -1.93011 0.00000
96 Torsion 14 3 4 20 -0.40853 -0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -168.27578477 -3.2D-07 0.00018 0.00006 0.00054 0.00169 1898.5
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 1.49061 -0.00002
2 Stretch 1 17 1.07480 0.00001
3 Stretch 1 18 1.07778 -0.00000
4 Stretch 1 19 1.08497 0.00001
5 Stretch 2 3 1.39573 -0.00004
6 Stretch 2 7 1.39784 -0.00006
7 Stretch 3 4 1.37812 -0.00007
8 Stretch 3 14 1.47945 -0.00002
9 Stretch 4 5 1.37482 -0.00005
10 Stretch 4 20 1.07137 -0.00002
11 Stretch 5 6 1.37610 0.00008
12 Stretch 5 11 1.47723 0.00001
13 Stretch 6 7 1.37692 0.00009
14 Stretch 6 21 1.07124 0.00001
15 Stretch 7 8 1.48194 0.00001
16 Stretch 8 9 1.22409 -0.00008
17 Stretch 8 10 1.22476 -0.00001
18 Stretch 11 12 1.22536 -0.00012
19 Stretch 11 13 1.22559 0.00001
20 Stretch 14 15 1.22430 -0.00001
21 Stretch 14 16 1.22492 -0.00003
22 Bend 1 2 3 123.19135 -0.00005
23 Bend 1 2 7 122.51868 0.00002
24 Bend 2 1 17 111.85060 -0.00003
25 Bend 2 1 18 110.77049 0.00002
26 Bend 2 1 19 109.60215 0.00002
27 Bend 2 3 4 124.13027 0.00005
28 Bend 2 3 14 120.74854 -0.00002
29 Bend 2 7 6 124.01051 -0.00004
30 Bend 2 7 8 120.69202 -0.00012
31 Bend 3 2 7 114.11873 0.00003
32 Bend 3 4 5 118.09096 0.00003
33 Bend 3 4 20 121.32891 -0.00001
34 Bend 3 14 15 116.25492 0.00002
35 Bend 3 14 16 117.48059 -0.00001
36 Bend 4 3 14 115.12059 -0.00003
37 Bend 4 5 6 121.40646 -0.00002
38 Bend 4 5 11 119.29229 -0.00008
39 Bend 5 4 20 120.58013 -0.00001
40 Bend 5 6 7 118.18170 -0.00006
41 Bend 5 6 21 120.58216 0.00003
42 Bend 5 11 12 117.00600 0.00002
43 Bend 5 11 13 117.16389 0.00000
44 Bend 6 5 11 119.29540 0.00010
45 Bend 6 7 8 115.29468 0.00016
46 Bend 7 6 21 121.23536 0.00003
47 Bend 7 8 9 116.41129 0.00005
48 Bend 7 8 10 117.60309 -0.00002
49 Bend 9 8 10 125.96335 -0.00002
50 Bend 12 11 13 125.82984 -0.00002
51 Bend 15 14 16 126.24369 -0.00001
52 Bend 17 1 18 108.75766 -0.00000
53 Bend 17 1 19 108.47003 -0.00000
54 Bend 18 1 19 107.25337 0.00000
55 Torsion 1 2 3 4 -176.51325 0.00002
56 Torsion 1 2 3 14 3.19246 0.00003
57 Torsion 1 2 7 6 176.67920 -0.00002
58 Torsion 1 2 7 8 -2.68418 -0.00001
59 Torsion 2 3 4 5 -0.70903 -0.00002
60 Torsion 2 3 4 20 179.31212 -0.00001
61 Torsion 2 3 14 15 -126.57747 -0.00001
62 Torsion 2 3 14 16 54.97678 -0.00000
63 Torsion 2 7 6 5 0.45341 -0.00001
64 Torsion 2 7 6 21 -179.22544 0.00001
65 Torsion 2 7 8 9 130.60081 0.00002
66 Torsion 2 7 8 10 -51.01256 0.00009
67 Torsion 3 2 1 17 -17.34344 -0.00016
68 Torsion 3 2 1 18 -138.85201 -0.00015
69 Torsion 3 2 1 19 102.99686 -0.00017
70 Torsion 3 2 7 6 1.29744 -0.00002
71 Torsion 3 2 7 8 -178.06594 -0.00002
72 Torsion 3 4 5 6 2.61688 -0.00001
73 Torsion 3 4 5 11 -178.26951 -0.00000
74 Torsion 4 3 2 7 -1.16672 0.00003
75 Torsion 4 3 14 15 53.15348 -0.00001
76 Torsion 4 3 14 16 -125.29228 0.00000
77 Torsion 4 5 6 7 -2.49757 0.00002
78 Torsion 4 5 6 21 177.18347 0.00001
79 Torsion 4 5 11 12 179.42580 0.00002
80 Torsion 4 5 11 13 -0.39697 0.00000
81 Torsion 5 4 3 14 179.57031 -0.00003
82 Torsion 5 6 7 8 179.84791 -0.00001
83 Torsion 6 5 4 20 -177.40410 -0.00002
84 Torsion 6 5 11 12 -1.44167 0.00003
85 Torsion 6 5 11 13 178.73557 0.00000
86 Torsion 6 7 8 9 -48.81551 0.00003
87 Torsion 6 7 8 10 129.57113 0.00010
88 Torsion 7 2 1 17 167.69444 -0.00017
89 Torsion 7 2 1 18 46.18587 -0.00016
90 Torsion 7 2 1 19 -71.96526 -0.00018
91 Torsion 7 2 3 14 178.53899 0.00004
92 Torsion 7 6 5 11 178.38885 0.00002
93 Torsion 8 7 6 21 0.16906 0.00001
94 Torsion 11 5 4 20 1.70951 -0.00002
95 Torsion 11 5 6 21 -1.93011 0.00000
96 Torsion 14 3 4 20 -0.40853 -0.00002
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 -2.75798818 -0.08251618 0.01365972
2 C 6.0000 -1.26884903 -0.03114967 0.05558674
3 C 6.0000 -0.54311948 1.15903973 -0.01383756
4 C 6.0000 0.83305721 1.22478494 -0.04611771
5 C 6.0000 1.53889874 0.04619838 0.00732989
6 C 6.0000 0.89941076 -1.17191855 0.03718056
7 C 6.0000 -0.47718770 -1.18316546 0.06496457
8 N 7.0000 -1.09898367 -2.52805902 0.09267359
9 O 8.0000 -0.68888235 -3.33462127 -0.73174361
10 O 8.0000 -1.94773525 -2.74331420 0.94901030
11 N 7.0000 3.01552906 0.08771350 0.01334846
12 O 8.0000 3.60212688 -0.98647410 0.07271398
13 O 8.0000 3.54444337 1.19210830 -0.03803242
14 N 7.0000 -1.23567604 2.46537935 -0.06487278
15 O 8.0000 -0.92600256 3.20682239 -0.98860575
16 O 8.0000 -2.03626967 2.71595181 0.82770021
17 H 1.0000 -3.19739381 0.87539711 0.22464610
18 H 1.0000 -3.13576142 -0.80086230 0.72279390
19 H 1.0000 -3.08363965 -0.40064910 -0.97117502
20 H 1.0000 1.34452185 2.16397231 -0.11059832
21 H 1.0000 1.46241044 -2.08327678 0.03347772
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1101.2872823912
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2210979550 0.1913172604 3.0767163415
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 1.49061 -0.01660
2 Stretch 1 17 1.07480 -0.01940
3 Stretch 1 18 1.07778 -0.01721
4 Stretch 1 19 1.08497 -0.00938
5 Stretch 2 3 1.39573 -0.01412
6 Stretch 2 7 1.39784 -0.01311
7 Stretch 3 4 1.37812 -0.02684
8 Stretch 3 14 1.47945 0.02250
9 Stretch 4 5 1.37482 -0.02404
10 Stretch 4 20 1.07137 -0.01928
11 Stretch 5 6 1.37610 -0.02262
12 Stretch 5 11 1.47723 0.00767
13 Stretch 6 7 1.37692 -0.02788
14 Stretch 6 21 1.07124 -0.01901
15 Stretch 7 8 1.48194 0.02501
16 Stretch 8 9 1.22409 -0.01226
17 Stretch 8 10 1.22476 -0.01128
18 Stretch 11 12 1.22536 -0.01115
19 Stretch 11 13 1.22559 -0.01173
20 Stretch 14 15 1.22430 -0.01214
21 Stretch 14 16 1.22492 -0.01143
22 Bend 1 2 3 123.19135 0.87452
23 Bend 1 2 7 122.51868 0.89264
24 Bend 2 1 17 111.85060 -0.28069
25 Bend 2 1 18 110.77049 -0.44159
26 Bend 2 1 19 109.60215 -0.40831
27 Bend 2 3 4 124.13027 1.47586
28 Bend 2 3 14 120.74854 -0.09700
29 Bend 2 7 6 124.01051 1.23991
30 Bend 2 7 8 120.69202 0.04030
31 Bend 3 2 7 114.11873 -1.92127
32 Bend 3 4 5 118.09096 -0.95357
33 Bend 3 4 20 121.32891 1.34683
34 Bend 3 14 15 116.25492 -0.75480
35 Bend 3 14 16 117.48059 0.74352
36 Bend 4 3 14 115.12059 -1.37614
37 Bend 4 5 6 121.40646 0.86366
38 Bend 4 5 11 119.29229 -0.37777
39 Bend 5 4 20 120.58013 -0.39145
40 Bend 5 6 7 118.18170 -0.73425
41 Bend 5 6 21 120.58216 -0.46403
42 Bend 5 11 12 117.00600 -0.49272
43 Bend 5 11 13 117.16389 -0.23686
44 Bend 6 5 11 119.29540 -0.48564
45 Bend 6 7 8 115.29468 -1.28150
46 Bend 7 6 21 121.23536 1.19929
47 Bend 7 8 9 116.41129 -0.58789
48 Bend 7 8 10 117.60309 0.89008
49 Bend 9 8 10 125.96335 -0.31699
50 Bend 12 11 13 125.82984 0.73027
51 Bend 15 14 16 126.24369 0.00223
52 Bend 17 1 18 108.75766 3.41551
53 Bend 17 1 19 108.47003 -0.29982
54 Bend 18 1 19 107.25337 -1.97802
55 Torsion 1 2 3 4 -176.51325 4.09310
56 Torsion 1 2 3 14 3.19246 4.48413
57 Torsion 1 2 7 6 176.67920 -3.74894
58 Torsion 1 2 7 8 -2.68418 -3.57319
59 Torsion 2 3 4 5 -0.70903 -1.85260
60 Torsion 2 3 4 20 179.31212 -1.34702
61 Torsion 2 3 14 15 -126.57747 -4.70305
62 Torsion 2 3 14 16 54.97678 -4.31703
63 Torsion 2 7 6 5 0.45341 1.21923
64 Torsion 2 7 6 21 -179.22544 1.05751
65 Torsion 2 7 8 9 130.60081 10.37232
66 Torsion 2 7 8 10 -51.01256 9.69052
67 Torsion 3 2 1 17 -17.34344 9.04417
68 Torsion 3 2 1 18 -138.85201 5.19599
69 Torsion 3 2 1 19 102.99686 8.20061
70 Torsion 3 2 7 6 1.29744 -0.60367
71 Torsion 3 2 7 8 -178.06594 -0.42791
72 Torsion 3 4 5 6 2.61688 2.50143
73 Torsion 3 4 5 11 -178.26951 2.51561
74 Torsion 4 3 2 7 -1.16672 0.92372
75 Torsion 4 3 14 15 53.15348 -4.32738
76 Torsion 4 3 14 16 -125.29228 -3.94136
77 Torsion 4 5 6 7 -2.49757 -2.20064
78 Torsion 4 5 6 21 177.18347 -2.03169
79 Torsion 4 5 11 12 179.42580 -0.20410
80 Torsion 4 5 11 13 -0.39697 -0.36322
81 Torsion 5 4 3 14 179.57031 -2.23070
82 Torsion 5 6 7 8 179.84791 1.05705
83 Torsion 6 5 4 20 -177.40410 1.99107
84 Torsion 6 5 11 12 -1.44167 -0.17794
85 Torsion 6 5 11 13 178.73557 -0.33705
86 Torsion 6 7 8 9 -48.81551 10.52270
87 Torsion 6 7 8 10 129.57113 9.84090
88 Torsion 7 2 1 17 167.69444 12.51602
89 Torsion 7 2 1 18 46.18587 8.66785
90 Torsion 7 2 1 19 -71.96526 11.67246
91 Torsion 7 2 3 14 178.53899 1.31475
92 Torsion 7 6 5 11 178.38885 -2.21579
93 Torsion 8 7 6 21 0.16906 0.89533
94 Torsion 11 5 4 20 1.70951 2.00525
95 Torsion 11 5 6 21 -1.93011 -2.04683
96 Torsion 14 3 4 20 -0.40853 -1.72512
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.81685 | 1.49061
3 C | 2 C | 2.63754 | 1.39573
4 C | 3 C | 2.60428 | 1.37812
5 C | 4 C | 2.59804 | 1.37482
6 C | 5 C | 2.60045 | 1.37610
7 C | 2 C | 2.64153 | 1.39784
7 C | 6 C | 2.60201 | 1.37692
8 N | 7 C | 2.80045 | 1.48194
9 O | 8 N | 2.31319 | 1.22409
10 O | 8 N | 2.31445 | 1.22476
11 N | 5 C | 2.79155 | 1.47723
12 O | 11 N | 2.31559 | 1.22536
13 O | 11 N | 2.31603 | 1.22559
14 N | 3 C | 2.79575 | 1.47945
15 O | 14 N | 2.31360 | 1.22430
16 O | 14 N | 2.31476 | 1.22492
17 H | 1 C | 2.03107 | 1.07480
18 H | 1 C | 2.03670 | 1.07778
19 H | 1 C | 2.05029 | 1.08497
20 H | 4 C | 2.02459 | 1.07137
21 H | 6 C | 2.02435 | 1.07124
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 17 H | 111.85
2 C | 1 C | 18 H | 110.77
2 C | 1 C | 19 H | 109.60
17 H | 1 C | 18 H | 108.76
17 H | 1 C | 19 H | 108.47
18 H | 1 C | 19 H | 107.25
1 C | 2 C | 3 C | 123.19
1 C | 2 C | 7 C | 122.52
3 C | 2 C | 7 C | 114.12
2 C | 3 C | 4 C | 124.13
2 C | 3 C | 14 N | 120.75
4 C | 3 C | 14 N | 115.12
3 C | 4 C | 5 C | 118.09
3 C | 4 C | 20 H | 121.33
5 C | 4 C | 20 H | 120.58
4 C | 5 C | 6 C | 121.41
4 C | 5 C | 11 N | 119.29
6 C | 5 C | 11 N | 119.30
5 C | 6 C | 7 C | 118.18
5 C | 6 C | 21 H | 120.58
7 C | 6 C | 21 H | 121.24
2 C | 7 C | 6 C | 124.01
2 C | 7 C | 8 N | 120.69
6 C | 7 C | 8 N | 115.29
7 C | 8 N | 9 O | 116.41
7 C | 8 N | 10 O | 117.60
9 O | 8 N | 10 O | 125.96
5 C | 11 N | 12 O | 117.01
5 C | 11 N | 13 O | 117.16
12 O | 11 N | 13 O | 125.83
3 C | 14 N | 15 O | 116.25
3 C | 14 N | 16 O | 117.48
15 O | 14 N | 16 O | 126.24
------------------------------------------------------------------------------
number of included internuclear angles: 33
==============================================================================
Task times cpu: 1485.7s wall: 1897.6s
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 Sat Nov 14 01:03:23 2015 <<<
================ input data ========================
input psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
number of processors used: 24
processor grid : 24 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = PBE96 (White and Bird) 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
cutoff = 0.800 0.850 0.850
2: N valence charge: 5.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
3: 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
cutoff = 0.700 0.700 0.700
4: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
C : 7 N : 3 O : 6 H : 5
number of electrons: spin up= 42 ( 42 per task) down= 42 ( 42 per task) (Fourier space)
number of orbitals : spin up= 42 ( 42 per task) down= 42 ( 42 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 11785 per task)
wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 4822 per task)
Ewald summation: cut radius= 8.55 and 1
Madelung Wigner-Seitz= 1.79174723 (alpha= 2.88828212 rs=14.85026019)
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 Sat Nov 14 01:03:28 2015 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.1682757848E+03 -0.31590E-07 0.24545E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Sat Nov 14 01:03:29 2015 <<<
== Summary Of Results ==
number of electrons: spin up= 42.00000 down= 42.00000 (real space)
total energy : -0.1682757848E+03 ( -0.80131E+01/ion)
total orbital energy: -0.4496138585E+02 ( -0.10705E+01/electron)
hartree energy : 0.3124471002E+03 ( 0.74392E+01/electron)
exc-corr energy : -0.4242131099E+02 ( -0.10100E+01/electron)
ion-ion energy : 0.1764497251E+03 ( 0.84024E+01/ion)
kinetic (planewave) : 0.1178746165E+03 ( 0.28065E+01/electron)
V_local (planewave) : -0.7269658030E+03 ( -0.17309E+02/electron)
V_nl (planewave) : -0.5660112623E+01 ( -0.13476E+00/electron)
V_Coul (planewave) : 0.6248942003E+03 ( 0.14878E+02/electron)
V_xc. (planewave) : -0.5510428705E+02 ( -0.13120E+01/electron)
Virial Coefficient : -0.1381433995E+01
orbital energies:
-0.2395049E+00 ( -6.517eV)
-0.2456639E+00 ( -6.685eV)
-0.2475922E+00 ( -6.737eV)
-0.2615228E+00 ( -7.116eV)
-0.2617939E+00 ( -7.124eV)
-0.2719015E+00 ( -7.399eV)
-0.2749293E+00 ( -7.481eV)
-0.2791595E+00 ( -7.596eV)
-0.2837226E+00 ( -7.721eV)
-0.2873432E+00 ( -7.819eV)
-0.2941162E+00 ( -8.003eV)
-0.3551258E+00 ( -9.664eV)
-0.3580894E+00 ( -9.744eV)
-0.3678285E+00 ( -10.009eV)
-0.3854679E+00 ( -10.489eV)
-0.4041531E+00 ( -10.998eV)
-0.4355585E+00 ( -11.852eV)
-0.4472926E+00 ( -12.172eV)
-0.4557039E+00 ( -12.400eV)
-0.4620027E+00 ( -12.572eV)
-0.4687430E+00 ( -12.755eV)
-0.4730665E+00 ( -12.873eV)
-0.4806876E+00 ( -13.080eV)
-0.4872308E+00 ( -13.258eV)
-0.4936621E+00 ( -13.433eV)
-0.5099116E+00 ( -13.876eV)
-0.5117532E+00 ( -13.926eV)
-0.5356845E+00 ( -14.577eV)
-0.5409937E+00 ( -14.721eV)
-0.6124034E+00 ( -16.664eV)
-0.6511164E+00 ( -17.718eV)
-0.6637122E+00 ( -18.061eV)
-0.6947637E+00 ( -18.906eV)
-0.7668451E+00 ( -20.867eV)
-0.7707515E+00 ( -20.973eV)
-0.8480929E+00 ( -23.078eV)
-0.9728325E+00 ( -26.472eV)
-0.9796163E+00 ( -26.657eV)
-0.9801756E+00 ( -26.672eV)
-0.1135356E+01 ( -30.895eV)
-0.1142300E+01 ( -31.084eV)
-0.1142522E+01 ( -31.090eV)
Total PSPW energy : -0.1682757848E+03
=== Spin Contamination ===
= 0.000000000000000E+000
= 0.000000000000000E+000
== Center of Charge ==
spin up ( -0.0146, 0.0010, 0.0255 )
spin down ( -0.0146, 0.0010, 0.0255 )
total ( -0.0146, 0.0010, 0.0255 )
ionic ( -0.0230, 0.0006, 0.0253 )
crystal ( -0.0144, -0.0213, -0.0070 )
== Crystal Dipole ==
mu = ( 0.0121, -1.8742, -2.7338 ) au
|mu| = 3.3146 au, 8.4243 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.7075, -0.0316, -0.0138 ) au
|mu| = 0.7084 au, 1.8004 Debye
output psi filename:/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
== Timing ==
cputime in seconds
prologue : 0.461226E+01
main loop : 0.161981E+01
epilogue : 0.378095E+01
total : 0.100130E+02
cputime/step: 0.323961E+00 ( 5 evalulations, 1 linesearches)
Time spent doing total step percent
total time : 0.100150E+02 0.200301E+01 100.0 %
i/o time : 0.710359E+01 0.142072E+01 70.9 %
FFTs : 0.936997E-01 0.187399E-01 0.9 %
dot products : 0.211692E+00 0.423384E-01 2.1 %
geodesic : 0.853102E-01 0.170620E-01 0.9 %
ffm_dgemm : 0.161028E-01 0.322056E-02 0.2 %
fmf_dgemm : 0.785329E-01 0.157066E-01 0.8 %
m_diagonalize : 0.679969E-03 0.135994E-03 0.0 %
exchange correlation : 0.106943E+00 0.213885E-01 1.1 %
local pseudopotentials : 0.184703E-02 0.369406E-03 0.0 %
non-local pseudopotentials : 0.382324E+00 0.764647E-01 3.8 %
hartree potentials : 0.121331E-02 0.242662E-03 0.0 %
ion-ion interaction : 0.137711E-02 0.275421E-03 0.0 %
structure factors : 0.149180E-01 0.298361E-02 0.1 %
phase factors : 0.127076E-03 0.254152E-04 0.0 %
masking and packing : 0.167836E+00 0.335671E-01 1.7 %
queue fft : 0.784314E+00 0.156863E+00 7.8 %
queue fft (serial) : 0.264723E+00 0.529447E-01 2.6 %
queue fft (message passing): 0.491581E+00 0.983163E-01 4.9 %
>>> JOB COMPLETED AT Sat Nov 14 01:03:33 2015 <<<
Saving state for pspw with suffix hess
/people/bylaska/Projects/SNWC/tntjob_28175/pspw-pbe-C7H5N3O6-28175.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1914.8 date: Sat Nov 14 01:03:39 2015
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757613E+03
== Timing ==
cputime in seconds
prologue : 0.484763E+01
main loop : 0.164457E+02
epilogue : 0.385760E+01
total : 0.251509E+02
cputime/step: 0.342619E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:04:11 2015 <<<
atom: 1 xyz: 1(-) wall time: 1946.5 date: Sat Nov 14 01:04:11 2015
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757624E+03
== Timing ==
cputime in seconds
prologue : 0.457857E+01
main loop : 0.164415E+02
epilogue : 0.385602E+01
total : 0.248761E+02
cputime/step: 0.342530E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:04:39 2015 <<<
atom: 1 xyz: 2(+) wall time: 1974.7 date: Sat Nov 14 01:04:39 2015
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757569E+03
== Timing ==
cputime in seconds
prologue : 0.455658E+01
main loop : 0.139065E+02
epilogue : 0.386622E+01
total : 0.223293E+02
cputime/step: 0.347662E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:05:05 2015 <<<
atom: 1 xyz: 2(-) wall time: 2000.3 date: Sat Nov 14 01:05:05 2015
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757560E+03
== Timing ==
cputime in seconds
prologue : 0.454897E+01
main loop : 0.138936E+02
epilogue : 0.378274E+01
total : 0.222253E+02
cputime/step: 0.347341E+00 ( 40 evalulations, 18 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:05:30 2015 <<<
atom: 1 xyz: 3(+) wall time: 2025.8 date: Sat Nov 14 01:05:30 2015
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757606E+03
== Timing ==
cputime in seconds
prologue : 0.453462E+01
main loop : 0.165630E+02
epilogue : 0.383970E+01
total : 0.249373E+02
cputime/step: 0.345063E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:05:58 2015 <<<
atom: 1 xyz: 3(-) wall time: 2054.1 date: Sat Nov 14 01:05:58 2015
Fixed ion positions: 2 3 4 5 6 7 8 9 10 11
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757590E+03
== Timing ==
cputime in seconds
prologue : 0.456593E+01
main loop : 0.165638E+02
epilogue : 0.378524E+01
total : 0.249150E+02
cputime/step: 0.345079E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:06:27 2015 <<<
atom: 2 xyz: 1(+) wall time: 2082.3 date: Sat Nov 14 01:06:27 2015
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757546E+03
== Timing ==
cputime in seconds
prologue : 0.455605E+01
main loop : 0.164383E+02
epilogue : 0.385950E+01
total : 0.248538E+02
cputime/step: 0.342464E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:06:55 2015 <<<
atom: 2 xyz: 1(-) wall time: 2110.4 date: Sat Nov 14 01:06:55 2015
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757540E+03
== Timing ==
cputime in seconds
prologue : 0.453021E+01
main loop : 0.164562E+02
epilogue : 0.385571E+01
total : 0.248421E+02
cputime/step: 0.342838E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:07:23 2015 <<<
atom: 2 xyz: 2(+) wall time: 2138.5 date: Sat Nov 14 01:07:23 2015
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757541E+03
== Timing ==
cputime in seconds
prologue : 0.454362E+01
main loop : 0.188167E+02
epilogue : 0.378844E+01
total : 0.271488E+02
cputime/step: 0.342122E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:07:53 2015 <<<
atom: 2 xyz: 2(-) wall time: 2168.9 date: Sat Nov 14 01:07:53 2015
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757555E+03
== Timing ==
cputime in seconds
prologue : 0.453860E+01
main loop : 0.185319E+02
epilogue : 0.386957E+01
total : 0.269401E+02
cputime/step: 0.343183E+00 ( 54 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:08:23 2015 <<<
atom: 2 xyz: 3(+) wall time: 2199.2 date: Sat Nov 14 01:08:23 2015
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757754E+03
== Timing ==
cputime in seconds
prologue : 0.461057E+01
main loop : 0.151811E+02
epilogue : 0.385374E+01
total : 0.236454E+02
cputime/step: 0.345026E+00 ( 44 evalulations, 20 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:08:50 2015 <<<
atom: 2 xyz: 3(-) wall time: 2226.1 date: Sat Nov 14 01:08:50 2015
Fixed ion positions: 3 4 5 6 7 8 9 10 11 12
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757767E+03
== Timing ==
cputime in seconds
prologue : 0.473109E+01
main loop : 0.151767E+02
epilogue : 0.384846E+01
total : 0.237563E+02
cputime/step: 0.344925E+00 ( 44 evalulations, 20 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:09:17 2015 <<<
atom: 3 xyz: 1(+) wall time: 2253.1 date: Sat Nov 14 01:09:17 2015
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757520E+03
== Timing ==
cputime in seconds
prologue : 0.454793E+01
main loop : 0.193235E+02
epilogue : 0.384365E+01
total : 0.277151E+02
cputime/step: 0.345062E+00 ( 56 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:09:48 2015 <<<
atom: 3 xyz: 1(-) wall time: 2284.1 date: Sat Nov 14 01:09:48 2015
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757531E+03
== Timing ==
cputime in seconds
prologue : 0.458504E+01
main loop : 0.193220E+02
epilogue : 0.378071E+01
total : 0.276877E+02
cputime/step: 0.345035E+00 ( 56 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:10:19 2015 <<<
atom: 3 xyz: 2(+) wall time: 2315.1 date: Sat Nov 14 01:10:19 2015
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757584E+03
== Timing ==
cputime in seconds
prologue : 0.457023E+01
main loop : 0.179405E+02
epilogue : 0.378927E+01
total : 0.263000E+02
cputime/step: 0.345010E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:10:49 2015 <<<
atom: 3 xyz: 2(-) wall time: 2344.7 date: Sat Nov 14 01:10:49 2015
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757577E+03
== Timing ==
cputime in seconds
prologue : 0.457096E+01
main loop : 0.179469E+02
epilogue : 0.378964E+01
total : 0.263075E+02
cputime/step: 0.345132E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:11:19 2015 <<<
atom: 3 xyz: 3(+) wall time: 2374.3 date: Sat Nov 14 01:11:19 2015
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757800E+03
== Timing ==
cputime in seconds
prologue : 0.456301E+01
main loop : 0.165415E+02
epilogue : 0.383902E+01
total : 0.249435E+02
cputime/step: 0.344614E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:11:47 2015 <<<
atom: 3 xyz: 3(-) wall time: 2402.5 date: Sat Nov 14 01:11:47 2015
Fixed ion positions: 4 5 6 7 8 9 10 11 12 13
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757730E+03
== Timing ==
cputime in seconds
prologue : 0.458189E+01
main loop : 0.165594E+02
epilogue : 0.378746E+01
total : 0.249287E+02
cputime/step: 0.344987E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:12:15 2015 <<<
atom: 4 xyz: 1(+) wall time: 2430.8 date: Sat Nov 14 01:12:15 2015
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757513E+03
== Timing ==
cputime in seconds
prologue : 0.465354E+01
main loop : 0.179295E+02
epilogue : 0.379765E+01
total : 0.263807E+02
cputime/step: 0.344798E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:12:45 2015 <<<
atom: 4 xyz: 1(-) wall time: 2460.4 date: Sat Nov 14 01:12:45 2015
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757506E+03
== Timing ==
cputime in seconds
prologue : 0.455818E+01
main loop : 0.179385E+02
epilogue : 0.386537E+01
total : 0.263620E+02
cputime/step: 0.344971E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:13:14 2015 <<<
atom: 4 xyz: 2(+) wall time: 2490.1 date: Sat Nov 14 01:13:14 2015
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757489E+03
== Timing ==
cputime in seconds
prologue : 0.454011E+01
main loop : 0.165537E+02
epilogue : 0.386164E+01
total : 0.249555E+02
cputime/step: 0.344870E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:13:43 2015 <<<
atom: 4 xyz: 2(-) wall time: 2518.3 date: Sat Nov 14 01:13:43 2015
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757493E+03
== Timing ==
cputime in seconds
prologue : 0.454140E+01
main loop : 0.165538E+02
epilogue : 0.380952E+01
total : 0.249047E+02
cputime/step: 0.344871E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:14:11 2015 <<<
atom: 4 xyz: 3(+) wall time: 2546.5 date: Sat Nov 14 01:14:11 2015
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757787E+03
== Timing ==
cputime in seconds
prologue : 0.458287E+01
main loop : 0.151739E+02
epilogue : 0.378794E+01
total : 0.235447E+02
cputime/step: 0.344861E+00 ( 44 evalulations, 20 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:14:38 2015 <<<
atom: 4 xyz: 3(-) wall time: 2573.3 date: Sat Nov 14 01:14:38 2015
Fixed ion positions: 5 6 7 8 9 10 11 12 13 14
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757771E+03
== Timing ==
cputime in seconds
prologue : 0.454763E+01
main loop : 0.151676E+02
epilogue : 0.386472E+01
total : 0.235799E+02
cputime/step: 0.344718E+00 ( 44 evalulations, 20 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:15:04 2015 <<<
atom: 5 xyz: 1(+) wall time: 2600.2 date: Sat Nov 14 01:15:05 2015
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757585E+03
== Timing ==
cputime in seconds
prologue : 0.468652E+01
main loop : 0.171407E+02
epilogue : 0.383716E+01
total : 0.256644E+02
cputime/step: 0.342815E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:15:33 2015 <<<
atom: 5 xyz: 1(-) wall time: 2629.2 date: Sat Nov 14 01:15:33 2015
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757591E+03
== Timing ==
cputime in seconds
prologue : 0.460922E+01
main loop : 0.171426E+02
epilogue : 0.386774E+01
total : 0.256195E+02
cputime/step: 0.342851E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:16:02 2015 <<<
atom: 5 xyz: 2(+) wall time: 2658.1 date: Sat Nov 14 01:16:02 2015
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757474E+03
== Timing ==
cputime in seconds
prologue : 0.476204E+01
main loop : 0.192302E+02
epilogue : 0.377727E+01
total : 0.277695E+02
cputime/step: 0.343396E+00 ( 56 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:16:33 2015 <<<
atom: 5 xyz: 2(-) wall time: 2689.1 date: Sat Nov 14 01:16:33 2015
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757476E+03
== Timing ==
cputime in seconds
prologue : 0.475226E+01
main loop : 0.192914E+02
epilogue : 0.380324E+01
total : 0.278469E+02
cputime/step: 0.344489E+00 ( 56 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:17:05 2015 <<<
atom: 5 xyz: 3(+) wall time: 2720.3 date: Sat Nov 14 01:17:05 2015
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757781E+03
== Timing ==
cputime in seconds
prologue : 0.457895E+01
main loop : 0.171343E+02
epilogue : 0.384226E+01
total : 0.255555E+02
cputime/step: 0.342686E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:17:33 2015 <<<
atom: 5 xyz: 3(-) wall time: 2749.1 date: Sat Nov 14 01:17:33 2015
Fixed ion positions: 6 7 8 9 10 11 12 13 14 15
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757775E+03
== Timing ==
cputime in seconds
prologue : 0.460729E+01
main loop : 0.172607E+02
epilogue : 0.386369E+01
total : 0.257317E+02
cputime/step: 0.345215E+00 ( 50 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:18:02 2015 <<<
atom: 6 xyz: 1(+) wall time: 2778.1 date: Sat Nov 14 01:18:02 2015
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757509E+03
== Timing ==
cputime in seconds
prologue : 0.504539E+01
main loop : 0.179281E+02
epilogue : 0.377446E+01
total : 0.267479E+02
cputime/step: 0.344770E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:18:32 2015 <<<
atom: 6 xyz: 1(-) wall time: 2808.2 date: Sat Nov 14 01:18:32 2015
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757508E+03
== Timing ==
cputime in seconds
prologue : 0.458843E+01
main loop : 0.179384E+02
epilogue : 0.379426E+01
total : 0.263211E+02
cputime/step: 0.344969E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:19:02 2015 <<<
atom: 6 xyz: 2(+) wall time: 2837.8 date: Sat Nov 14 01:19:02 2015
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757484E+03
== Timing ==
cputime in seconds
prologue : 0.456834E+01
main loop : 0.165489E+02
epilogue : 0.379089E+01
total : 0.249082E+02
cputime/step: 0.344770E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:19:30 2015 <<<
atom: 6 xyz: 2(-) wall time: 2866.0 date: Sat Nov 14 01:19:30 2015
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757496E+03
== Timing ==
cputime in seconds
prologue : 0.454625E+01
main loop : 0.165306E+02
epilogue : 0.385783E+01
total : 0.249347E+02
cputime/step: 0.344388E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:19:58 2015 <<<
atom: 6 xyz: 3(+) wall time: 2894.2 date: Sat Nov 14 01:19:58 2015
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757784E+03
== Timing ==
cputime in seconds
prologue : 0.455388E+01
main loop : 0.152767E+02
epilogue : 0.378214E+01
total : 0.236127E+02
cputime/step: 0.347198E+00 ( 44 evalulations, 20 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:20:25 2015 <<<
atom: 6 xyz: 3(-) wall time: 2921.1 date: Sat Nov 14 01:20:25 2015
Fixed ion positions: 7 8 9 10 11 12 13 14 15 16
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757775E+03
== Timing ==
cputime in seconds
prologue : 0.465177E+01
main loop : 0.151804E+02
epilogue : 0.378986E+01
total : 0.236220E+02
cputime/step: 0.345008E+00 ( 44 evalulations, 20 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:20:52 2015 <<<
atom: 7 xyz: 1(+) wall time: 2948.0 date: Sat Nov 14 01:20:52 2015
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757517E+03
== Timing ==
cputime in seconds
prologue : 0.455760E+01
main loop : 0.192296E+02
epilogue : 0.385953E+01
total : 0.276468E+02
cputime/step: 0.343386E+00 ( 56 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:21:23 2015 <<<
atom: 7 xyz: 1(-) wall time: 2979.0 date: Sat Nov 14 01:21:23 2015
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757525E+03
== Timing ==
cputime in seconds
prologue : 0.460285E+01
main loop : 0.192449E+02
epilogue : 0.385299E+01
total : 0.277008E+02
cputime/step: 0.343659E+00 ( 56 evalulations, 25 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:21:54 2015 <<<
atom: 7 xyz: 2(+) wall time: 3009.9 date: Sat Nov 14 01:21:54 2015
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757587E+03
== Timing ==
cputime in seconds
prologue : 0.455236E+01
main loop : 0.178315E+02
epilogue : 0.379769E+01
total : 0.261816E+02
cputime/step: 0.342914E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:22:24 2015 <<<
atom: 7 xyz: 2(-) wall time: 3039.4 date: Sat Nov 14 01:22:24 2015
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757587E+03
== Timing ==
cputime in seconds
prologue : 0.456745E+01
main loop : 0.178266E+02
epilogue : 0.378502E+01
total : 0.261790E+02
cputime/step: 0.342818E+00 ( 52 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:22:53 2015 <<<
atom: 7 xyz: 3(+) wall time: 3068.9 date: Sat Nov 14 01:22:53 2015
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757725E+03
== Timing ==
cputime in seconds
prologue : 0.453947E+01
main loop : 0.164384E+02
epilogue : 0.377887E+01
total : 0.247567E+02
cputime/step: 0.342466E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:23:21 2015 <<<
atom: 7 xyz: 3(-) wall time: 3096.9 date: Sat Nov 14 01:23:21 2015
Fixed ion positions: 8 9 10 11 12 13 14 15 16 17
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757809E+03
== Timing ==
cputime in seconds
prologue : 0.529526E+01
main loop : 0.164381E+02
epilogue : 0.383883E+01
total : 0.255722E+02
cputime/step: 0.342460E+00 ( 48 evalulations, 21 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:23:50 2015 <<<
atom: 8 xyz: 1(+) wall time: 3125.7 date: Sat Nov 14 01:23:50 2015
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757586E+03
== Timing ==
cputime in seconds
prologue : 0.455917E+01
main loop : 0.181314E+02
epilogue : 0.378205E+01
total : 0.264726E+02
cputime/step: 0.342101E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:24:20 2015 <<<
atom: 8 xyz: 1(-) wall time: 3155.5 date: Sat Nov 14 01:24:20 2015
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757592E+03
== Timing ==
cputime in seconds
prologue : 0.458152E+01
main loop : 0.181323E+02
epilogue : 0.407798E+01
total : 0.267918E+02
cputime/step: 0.342118E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:24:50 2015 <<<
atom: 8 xyz: 2(+) wall time: 3185.6 date: Sat Nov 14 01:24:50 2015
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757561E+03
== Timing ==
cputime in seconds
prologue : 0.460214E+01
main loop : 0.184327E+02
epilogue : 0.385670E+01
total : 0.268916E+02
cputime/step: 0.341347E+00 ( 54 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:25:20 2015 <<<
atom: 8 xyz: 2(-) wall time: 3215.8 date: Sat Nov 14 01:25:20 2015
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757563E+03
== Timing ==
cputime in seconds
prologue : 0.454738E+01
main loop : 0.174417E+02
epilogue : 0.485109E+01
total : 0.268402E+02
cputime/step: 0.341994E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:25:50 2015 <<<
atom: 8 xyz: 3(+) wall time: 3245.9 date: Sat Nov 14 01:25:50 2015
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757570E+03
== Timing ==
cputime in seconds
prologue : 0.453435E+01
main loop : 0.189186E+02
epilogue : 0.382624E+01
total : 0.272792E+02
cputime/step: 0.343975E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:26:21 2015 <<<
atom: 8 xyz: 3(-) wall time: 3276.5 date: Sat Nov 14 01:26:21 2015
Fixed ion positions: 9 10 11 12 13 14 15 16 17 18
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757564E+03
== Timing ==
cputime in seconds
prologue : 0.453229E+01
main loop : 0.189164E+02
epilogue : 0.384050E+01
total : 0.272892E+02
cputime/step: 0.343935E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:26:51 2015 <<<
atom: 9 xyz: 1(+) wall time: 3307.1 date: Sat Nov 14 01:26:51 2015
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757790E+03
== Timing ==
cputime in seconds
prologue : 0.457108E+01
main loop : 0.189368E+02
epilogue : 0.488371E+01
total : 0.283916E+02
cputime/step: 0.344306E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:27:23 2015 <<<
atom: 9 xyz: 1(-) wall time: 3338.8 date: Sat Nov 14 01:27:23 2015
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757768E+03
== Timing ==
cputime in seconds
prologue : 0.539575E+01
main loop : 0.181449E+02
epilogue : 0.381138E+01
total : 0.273521E+02
cputime/step: 0.342357E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:27:54 2015 <<<
atom: 9 xyz: 2(+) wall time: 3369.4 date: Sat Nov 14 01:27:54 2015
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757673E+03
== Timing ==
cputime in seconds
prologue : 0.492287E+01
main loop : 0.175182E+02
epilogue : 0.377746E+01
total : 0.262185E+02
cputime/step: 0.343494E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:28:23 2015 <<<
atom: 9 xyz: 2(-) wall time: 3398.9 date: Sat Nov 14 01:28:23 2015
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757697E+03
== Timing ==
cputime in seconds
prologue : 0.455131E+01
main loop : 0.175565E+02
epilogue : 0.458462E+01
total : 0.266925E+02
cputime/step: 0.344246E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:28:53 2015 <<<
atom: 9 xyz: 3(+) wall time: 3428.9 date: Sat Nov 14 01:28:53 2015
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757699E+03
== Timing ==
cputime in seconds
prologue : 0.457436E+01
main loop : 0.189377E+02
epilogue : 0.385936E+01
total : 0.273714E+02
cputime/step: 0.344322E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:29:24 2015 <<<
atom: 9 xyz: 3(-) wall time: 3459.5 date: Sat Nov 14 01:29:24 2015
Fixed ion positions: 10 11 12 13 14 15 16 17 18 19
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757684E+03
== Timing ==
cputime in seconds
prologue : 0.455279E+01
main loop : 0.182464E+02
epilogue : 0.381661E+01
total : 0.266158E+02
cputime/step: 0.344272E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:29:54 2015 <<<
atom: 10 xyz: 1(+) wall time: 3489.4 date: Sat Nov 14 01:29:54 2015
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1682757690E+03
== Timing ==
cputime in seconds
prologue : 0.452359E+01
main loop : 0.189523E+02
epilogue : 0.381487E+01
total : 0.272907E+02
cputime/step: 0.344587E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:30:24 2015 <<<
atom: 10 xyz: 1(-) wall time: 3520.0 date: Sat Nov 14 01:30:24 2015
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1682757689E+03
== Timing ==
cputime in seconds
prologue : 0.454894E+01
main loop : 0.189328E+02
epilogue : 0.385025E+01
total : 0.273320E+02
cputime/step: 0.344234E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:30:55 2015 <<<
atom: 10 xyz: 2(+) wall time: 3550.6 date: Sat Nov 14 01:30:55 2015
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1682757785E+03
== Timing ==
cputime in seconds
prologue : 0.453047E+01
main loop : 0.175602E+02
epilogue : 0.378689E+01
total : 0.258776E+02
cputime/step: 0.344319E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:31:24 2015 <<<
atom: 10 xyz: 2(-) wall time: 3579.9 date: Sat Nov 14 01:31:24 2015
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1682757778E+03
== Timing ==
cputime in seconds
prologue : 0.455163E+01
main loop : 0.175533E+02
epilogue : 0.386405E+01
total : 0.259690E+02
cputime/step: 0.344182E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:31:53 2015 <<<
atom: 10 xyz: 3(+) wall time: 3609.2 date: Sat Nov 14 01:31:53 2015
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1682757698E+03
== Timing ==
cputime in seconds
prologue : 0.452318E+01
main loop : 0.182311E+02
epilogue : 0.384736E+01
total : 0.266017E+02
cputime/step: 0.343983E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:32:23 2015 <<<
atom: 10 xyz: 3(-) wall time: 3639.1 date: Sat Nov 14 01:32:23 2015
Fixed ion positions: 11 12 13 14 15 16 17 18 19 20
Fixed ion positions: 21
Total PSPW energy : -0.1682757670E+03
== Timing ==
cputime in seconds
prologue : 0.451089E+01
main loop : 0.189384E+02
epilogue : 0.412279E+01
total : 0.275721E+02
cputime/step: 0.344334E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:32:54 2015 <<<
atom: 11 xyz: 1(+) wall time: 3669.9 date: Sat Nov 14 01:32:54 2015
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757565E+03
== Timing ==
cputime in seconds
prologue : 0.467240E+01
main loop : 0.182321E+02
epilogue : 0.385067E+01
total : 0.267551E+02
cputime/step: 0.344001E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:33:25 2015 <<<
atom: 11 xyz: 1(-) wall time: 3701.0 date: Sat Nov 14 01:33:25 2015
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757563E+03
== Timing ==
cputime in seconds
prologue : 0.459980E+01
main loop : 0.182456E+02
epilogue : 0.385573E+01
total : 0.267011E+02
cputime/step: 0.344256E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:33:55 2015 <<<
atom: 11 xyz: 2(+) wall time: 3731.0 date: Sat Nov 14 01:33:55 2015
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757427E+03
== Timing ==
cputime in seconds
prologue : 0.452432E+01
main loop : 0.182452E+02
epilogue : 0.384084E+01
total : 0.266104E+02
cputime/step: 0.344249E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:34:25 2015 <<<
atom: 11 xyz: 2(-) wall time: 3760.9 date: Sat Nov 14 01:34:25 2015
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757426E+03
== Timing ==
cputime in seconds
prologue : 0.454616E+01
main loop : 0.182188E+02
epilogue : 0.452097E+01
total : 0.272859E+02
cputime/step: 0.343751E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:34:56 2015 <<<
atom: 11 xyz: 3(+) wall time: 3791.5 date: Sat Nov 14 01:34:56 2015
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757731E+03
== Timing ==
cputime in seconds
prologue : 0.475932E+01
main loop : 0.182447E+02
epilogue : 0.385970E+01
total : 0.268637E+02
cputime/step: 0.344239E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:35:26 2015 <<<
atom: 11 xyz: 3(-) wall time: 3821.6 date: Sat Nov 14 01:35:26 2015
Fixed ion positions: 12 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757734E+03
== Timing ==
cputime in seconds
prologue : 0.450723E+01
main loop : 0.182336E+02
epilogue : 0.385705E+01
total : 0.265979E+02
cputime/step: 0.344030E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:35:56 2015 <<<
atom: 12 xyz: 1(+) wall time: 3851.5 date: Sat Nov 14 01:35:56 2015
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757733E+03
== Timing ==
cputime in seconds
prologue : 0.450828E+01
main loop : 0.175434E+02
epilogue : 0.387019E+01
total : 0.259218E+02
cputime/step: 0.343988E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:36:25 2015 <<<
atom: 12 xyz: 1(-) wall time: 3880.7 date: Sat Nov 14 01:36:25 2015
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757724E+03
== Timing ==
cputime in seconds
prologue : 0.502774E+01
main loop : 0.175428E+02
epilogue : 0.384442E+01
total : 0.264150E+02
cputime/step: 0.343977E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:36:55 2015 <<<
atom: 12 xyz: 2(+) wall time: 3910.8 date: Sat Nov 14 01:36:55 2015
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757583E+03
== Timing ==
cputime in seconds
prologue : 0.451184E+01
main loop : 0.174652E+02
epilogue : 0.390315E+01
total : 0.258801E+02
cputime/step: 0.342454E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:37:24 2015 <<<
atom: 12 xyz: 2(-) wall time: 3940.0 date: Sat Nov 14 01:37:24 2015
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757612E+03
== Timing ==
cputime in seconds
prologue : 0.454617E+01
main loop : 0.174701E+02
epilogue : 0.385419E+01
total : 0.258704E+02
cputime/step: 0.342550E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:37:53 2015 <<<
atom: 12 xyz: 3(+) wall time: 3969.1 date: Sat Nov 14 01:37:53 2015
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757837E+03
== Timing ==
cputime in seconds
prologue : 0.450643E+01
main loop : 0.188229E+02
epilogue : 0.385088E+01
total : 0.271803E+02
cputime/step: 0.342235E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:38:24 2015 <<<
atom: 12 xyz: 3(-) wall time: 3999.6 date: Sat Nov 14 01:38:24 2015
Fixed ion positions: 13 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757819E+03
== Timing ==
cputime in seconds
prologue : 0.453851E+01
main loop : 0.188347E+02
epilogue : 0.387415E+01
total : 0.272473E+02
cputime/step: 0.342448E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:38:54 2015 <<<
atom: 13 xyz: 1(+) wall time: 4030.1 date: Sat Nov 14 01:38:54 2015
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757739E+03
== Timing ==
cputime in seconds
prologue : 0.450380E+01
main loop : 0.174305E+02
epilogue : 0.382405E+01
total : 0.257584E+02
cputime/step: 0.341775E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:39:23 2015 <<<
atom: 13 xyz: 1(-) wall time: 4059.2 date: Sat Nov 14 01:39:23 2015
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757747E+03
== Timing ==
cputime in seconds
prologue : 0.457691E+01
main loop : 0.174356E+02
epilogue : 0.385853E+01
total : 0.258710E+02
cputime/step: 0.341874E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:39:53 2015 <<<
atom: 13 xyz: 2(+) wall time: 4088.3 date: Sat Nov 14 01:39:53 2015
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757592E+03
== Timing ==
cputime in seconds
prologue : 0.452933E+01
main loop : 0.174579E+02
epilogue : 0.408363E+01
total : 0.260709E+02
cputime/step: 0.342312E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:40:22 2015 <<<
atom: 13 xyz: 2(-) wall time: 4117.7 date: Sat Nov 14 01:40:22 2015
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757586E+03
== Timing ==
cputime in seconds
prologue : 0.452783E+01
main loop : 0.174426E+02
epilogue : 0.384413E+01
total : 0.258146E+02
cputime/step: 0.342012E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:40:51 2015 <<<
atom: 13 xyz: 3(+) wall time: 4146.8 date: Sat Nov 14 01:40:51 2015
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757828E+03
== Timing ==
cputime in seconds
prologue : 0.453465E+01
main loop : 0.188257E+02
epilogue : 0.385995E+01
total : 0.272203E+02
cputime/step: 0.342285E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:41:22 2015 <<<
atom: 13 xyz: 3(-) wall time: 4177.3 date: Sat Nov 14 01:41:22 2015
Fixed ion positions: 14 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757829E+03
== Timing ==
cputime in seconds
prologue : 0.529796E+01
main loop : 0.188362E+02
epilogue : 0.385109E+01
total : 0.279852E+02
cputime/step: 0.342476E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:41:53 2015 <<<
atom: 14 xyz: 1(+) wall time: 4208.6 date: Sat Nov 14 01:41:53 2015
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757604E+03
== Timing ==
cputime in seconds
prologue : 0.456301E+01
main loop : 0.174351E+02
epilogue : 0.381755E+01
total : 0.258156E+02
cputime/step: 0.341864E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:42:22 2015 <<<
atom: 14 xyz: 1(-) wall time: 4237.7 date: Sat Nov 14 01:42:22 2015
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757604E+03
== Timing ==
cputime in seconds
prologue : 0.453045E+01
main loop : 0.181758E+02
epilogue : 0.384557E+01
total : 0.265518E+02
cputime/step: 0.342940E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:42:52 2015 <<<
atom: 14 xyz: 2(+) wall time: 4267.5 date: Sat Nov 14 01:42:52 2015
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757572E+03
== Timing ==
cputime in seconds
prologue : 0.454591E+01
main loop : 0.174958E+02
epilogue : 0.384067E+01
total : 0.258824E+02
cputime/step: 0.343055E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:43:21 2015 <<<
atom: 14 xyz: 2(-) wall time: 4296.7 date: Sat Nov 14 01:43:21 2015
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757573E+03
== Timing ==
cputime in seconds
prologue : 0.456666E+01
main loop : 0.175211E+02
epilogue : 0.436415E+01
total : 0.264519E+02
cputime/step: 0.343551E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:43:51 2015 <<<
atom: 14 xyz: 3(+) wall time: 4326.4 date: Sat Nov 14 01:43:51 2015
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757523E+03
== Timing ==
cputime in seconds
prologue : 0.453559E+01
main loop : 0.189474E+02
epilogue : 0.378053E+01
total : 0.272635E+02
cputime/step: 0.344498E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:44:21 2015 <<<
atom: 14 xyz: 3(-) wall time: 4356.9 date: Sat Nov 14 01:44:21 2015
Fixed ion positions: 15 16 17 18 19 20 21
Total PSPW energy : -0.1682757554E+03
== Timing ==
cputime in seconds
prologue : 0.451651E+01
main loop : 0.192134E+02
epilogue : 0.384445E+01
total : 0.275743E+02
cputime/step: 0.343096E+00 ( 56 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:44:52 2015 <<<
atom: 15 xyz: 1(+) wall time: 4387.8 date: Sat Nov 14 01:44:52 2015
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757790E+03
== Timing ==
cputime in seconds
prologue : 0.452362E+01
main loop : 0.189386E+02
epilogue : 0.380795E+01
total : 0.272701E+02
cputime/step: 0.344337E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:45:23 2015 <<<
atom: 15 xyz: 1(-) wall time: 4418.4 date: Sat Nov 14 01:45:23 2015
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757797E+03
== Timing ==
cputime in seconds
prologue : 0.450305E+01
main loop : 0.189440E+02
epilogue : 0.384349E+01
total : 0.272905E+02
cputime/step: 0.344436E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:45:53 2015 <<<
atom: 15 xyz: 2(+) wall time: 4448.9 date: Sat Nov 14 01:45:53 2015
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757697E+03
== Timing ==
cputime in seconds
prologue : 0.457645E+01
main loop : 0.175465E+02
epilogue : 0.386465E+01
total : 0.259876E+02
cputime/step: 0.344048E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:46:22 2015 <<<
atom: 15 xyz: 2(-) wall time: 4478.2 date: Sat Nov 14 01:46:22 2015
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757712E+03
== Timing ==
cputime in seconds
prologue : 0.450968E+01
main loop : 0.175568E+02
epilogue : 0.377576E+01
total : 0.258422E+02
cputime/step: 0.344251E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:46:52 2015 <<<
atom: 15 xyz: 3(+) wall time: 4507.3 date: Sat Nov 14 01:46:52 2015
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757643E+03
== Timing ==
cputime in seconds
prologue : 0.450024E+01
main loop : 0.182147E+02
epilogue : 0.385416E+01
total : 0.265691E+02
cputime/step: 0.343674E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:47:21 2015 <<<
atom: 15 xyz: 3(-) wall time: 4537.1 date: Sat Nov 14 01:47:21 2015
Fixed ion positions: 16 17 18 19 20 21
Total PSPW energy : -0.1682757678E+03
== Timing ==
cputime in seconds
prologue : 0.450122E+01
main loop : 0.189348E+02
epilogue : 0.393022E+01
total : 0.273663E+02
cputime/step: 0.344270E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:47:52 2015 <<<
atom: 16 xyz: 1(+) wall time: 4567.8 date: Sat Nov 14 01:47:52 2015
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757706E+03
== Timing ==
cputime in seconds
prologue : 0.453881E+01
main loop : 0.189319E+02
epilogue : 0.389826E+01
total : 0.273689E+02
cputime/step: 0.344216E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:48:23 2015 <<<
atom: 16 xyz: 1(-) wall time: 4598.5 date: Sat Nov 14 01:48:23 2015
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757701E+03
== Timing ==
cputime in seconds
prologue : 0.456331E+01
main loop : 0.189371E+02
epilogue : 0.393788E+01
total : 0.274383E+02
cputime/step: 0.344311E+00 ( 55 evalulations, 24 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:48:53 2015 <<<
atom: 16 xyz: 2(+) wall time: 4629.2 date: Sat Nov 14 01:48:53 2015
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757789E+03
== Timing ==
cputime in seconds
prologue : 0.454135E+01
main loop : 0.175477E+02
epilogue : 0.408714E+01
total : 0.261762E+02
cputime/step: 0.344073E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:49:23 2015 <<<
atom: 16 xyz: 2(-) wall time: 4658.6 date: Sat Nov 14 01:49:23 2015
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757784E+03
== Timing ==
cputime in seconds
prologue : 0.453047E+01
main loop : 0.175535E+02
epilogue : 0.385439E+01
total : 0.259384E+02
cputime/step: 0.344187E+00 ( 51 evalulations, 22 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:49:52 2015 <<<
atom: 16 xyz: 3(+) wall time: 4687.9 date: Sat Nov 14 01:49:52 2015
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757666E+03
== Timing ==
cputime in seconds
prologue : 0.452160E+01
main loop : 0.182533E+02
epilogue : 0.377905E+01
total : 0.265540E+02
cputime/step: 0.344402E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:50:22 2015 <<<
atom: 16 xyz: 3(-) wall time: 4717.7 date: Sat Nov 14 01:50:22 2015
Fixed ion positions: 17 18 19 20 21
Total PSPW energy : -0.1682757673E+03
== Timing ==
cputime in seconds
prologue : 0.453773E+01
main loop : 0.182462E+02
epilogue : 0.377629E+01
total : 0.265602E+02
cputime/step: 0.344267E+00 ( 53 evalulations, 23 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:50:52 2015 <<<
atom: 17 xyz: 1(+) wall time: 4747.6 date: Sat Nov 14 01:50:52 2015
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757798E+03
== Timing ==
cputime in seconds
prologue : 0.454747E+01
main loop : 0.110070E+02
epilogue : 0.383399E+01
total : 0.193884E+02
cputime/step: 0.343968E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:51:15 2015 <<<
atom: 17 xyz: 1(-) wall time: 4770.3 date: Sat Nov 14 01:51:15 2015
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757798E+03
== Timing ==
cputime in seconds
prologue : 0.452708E+01
main loop : 0.110262E+02
epilogue : 0.385844E+01
total : 0.194118E+02
cputime/step: 0.344570E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:51:37 2015 <<<
atom: 17 xyz: 2(+) wall time: 4792.9 date: Sat Nov 14 01:51:37 2015
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757715E+03
== Timing ==
cputime in seconds
prologue : 0.462009E+01
main loop : 0.118296E+02
epilogue : 0.378087E+01
total : 0.202305E+02
cputime/step: 0.347929E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:52:01 2015 <<<
atom: 17 xyz: 2(-) wall time: 4816.4 date: Sat Nov 14 01:52:01 2015
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757703E+03
== Timing ==
cputime in seconds
prologue : 0.452093E+01
main loop : 0.117958E+02
epilogue : 0.384235E+01
total : 0.201591E+02
cputime/step: 0.346937E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:52:24 2015 <<<
atom: 17 xyz: 3(+) wall time: 4839.9 date: Sat Nov 14 01:52:24 2015
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757783E+03
== Timing ==
cputime in seconds
prologue : 0.450284E+01
main loop : 0.110153E+02
epilogue : 0.377630E+01
total : 0.192945E+02
cputime/step: 0.344228E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:52:47 2015 <<<
atom: 17 xyz: 3(-) wall time: 4862.5 date: Sat Nov 14 01:52:47 2015
Fixed ion positions: 18 19 20 21
Total PSPW energy : -0.1682757857E+03
== Timing ==
cputime in seconds
prologue : 0.452555E+01
main loop : 0.110149E+02
epilogue : 0.378106E+01
total : 0.193215E+02
cputime/step: 0.344214E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:53:09 2015 <<<
atom: 18 xyz: 1(+) wall time: 4885.0 date: Sat Nov 14 01:53:09 2015
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757805E+03
== Timing ==
cputime in seconds
prologue : 0.568296E+01
main loop : 0.111181E+02
epilogue : 0.385094E+01
total : 0.206520E+02
cputime/step: 0.347441E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:53:33 2015 <<<
atom: 18 xyz: 1(-) wall time: 4909.0 date: Sat Nov 14 01:53:33 2015
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757805E+03
== Timing ==
cputime in seconds
prologue : 0.460030E+01
main loop : 0.111472E+02
epilogue : 0.378610E+01
total : 0.195336E+02
cputime/step: 0.348349E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:53:56 2015 <<<
atom: 18 xyz: 2(+) wall time: 4931.8 date: Sat Nov 14 01:53:56 2015
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757784E+03
== Timing ==
cputime in seconds
prologue : 0.452351E+01
main loop : 0.110157E+02
epilogue : 0.415066E+01
total : 0.196899E+02
cputime/step: 0.344241E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:54:19 2015 <<<
atom: 18 xyz: 2(-) wall time: 4954.8 date: Sat Nov 14 01:54:19 2015
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757740E+03
== Timing ==
cputime in seconds
prologue : 0.451775E+01
main loop : 0.110055E+02
epilogue : 0.420266E+01
total : 0.197259E+02
cputime/step: 0.343920E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:54:42 2015 <<<
atom: 18 xyz: 3(+) wall time: 4977.8 date: Sat Nov 14 01:54:42 2015
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757785E+03
== Timing ==
cputime in seconds
prologue : 0.454135E+01
main loop : 0.111295E+02
epilogue : 0.384351E+01
total : 0.195144E+02
cputime/step: 0.347798E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:55:05 2015 <<<
atom: 18 xyz: 3(-) wall time: 5000.6 date: Sat Nov 14 01:55:05 2015
Fixed ion positions: 19 20 21
Total PSPW energy : -0.1682757743E+03
== Timing ==
cputime in seconds
prologue : 0.451334E+01
main loop : 0.110643E+02
epilogue : 0.379748E+01
total : 0.193751E+02
cputime/step: 0.345760E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:55:28 2015 <<<
atom: 19 xyz: 1(+) wall time: 5023.3 date: Sat Nov 14 01:55:28 2015
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757813E+03
== Timing ==
cputime in seconds
prologue : 0.454881E+01
main loop : 0.110144E+02
epilogue : 0.385718E+01
total : 0.194203E+02
cputime/step: 0.344198E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:55:50 2015 <<<
atom: 19 xyz: 1(-) wall time: 5046.0 date: Sat Nov 14 01:55:50 2015
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757809E+03
== Timing ==
cputime in seconds
prologue : 0.452377E+01
main loop : 0.110180E+02
epilogue : 0.385154E+01
total : 0.193933E+02
cputime/step: 0.344312E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:56:13 2015 <<<
atom: 19 xyz: 2(+) wall time: 5068.6 date: Sat Nov 14 01:56:13 2015
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757778E+03
== Timing ==
cputime in seconds
prologue : 0.452373E+01
main loop : 0.111276E+02
epilogue : 0.378761E+01
total : 0.194389E+02
cputime/step: 0.347736E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:56:36 2015 <<<
atom: 19 xyz: 2(-) wall time: 5091.3 date: Sat Nov 14 01:56:36 2015
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757852E+03
== Timing ==
cputime in seconds
prologue : 0.452782E+01
main loop : 0.110136E+02
epilogue : 0.400209E+01
total : 0.195436E+02
cputime/step: 0.344176E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:56:58 2015 <<<
atom: 19 xyz: 3(+) wall time: 5114.2 date: Sat Nov 14 01:56:58 2015
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757723E+03
== Timing ==
cputime in seconds
prologue : 0.456671E+01
main loop : 0.117120E+02
epilogue : 0.385414E+01
total : 0.201328E+02
cputime/step: 0.344470E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:57:22 2015 <<<
atom: 19 xyz: 3(-) wall time: 5137.6 date: Sat Nov 14 01:57:22 2015
Fixed ion positions: 20 21
Total PSPW energy : -0.1682757707E+03
== Timing ==
cputime in seconds
prologue : 0.458138E+01
main loop : 0.117080E+02
epilogue : 0.385188E+01
total : 0.201413E+02
cputime/step: 0.344354E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:57:45 2015 <<<
atom: 20 xyz: 1(+) wall time: 5161.0 date: Sat Nov 14 01:57:45 2015
Fixed ion positions: 21
Total PSPW energy : -0.1682757789E+03
== Timing ==
cputime in seconds
prologue : 0.463693E+01
main loop : 0.111144E+02
epilogue : 0.382812E+01
total : 0.195794E+02
cputime/step: 0.347325E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:58:08 2015 <<<
atom: 20 xyz: 1(-) wall time: 5183.9 date: Sat Nov 14 01:58:08 2015
Fixed ion positions: 21
Total PSPW energy : -0.1682757791E+03
== Timing ==
cputime in seconds
prologue : 0.451160E+01
main loop : 0.110252E+02
epilogue : 0.378077E+01
total : 0.193175E+02
cputime/step: 0.344537E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:58:31 2015 <<<
atom: 20 xyz: 2(+) wall time: 5206.5 date: Sat Nov 14 01:58:31 2015
Fixed ion positions: 21
Total PSPW energy : -0.1682757709E+03
== Timing ==
cputime in seconds
prologue : 0.452652E+01
main loop : 0.110154E+02
epilogue : 0.383973E+01
total : 0.193817E+02
cputime/step: 0.344232E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:58:53 2015 <<<
atom: 20 xyz: 2(-) wall time: 5229.1 date: Sat Nov 14 01:58:53 2015
Fixed ion positions: 21
Total PSPW energy : -0.1682757709E+03
== Timing ==
cputime in seconds
prologue : 0.457048E+01
main loop : 0.110434E+02
epilogue : 0.378179E+01
total : 0.193956E+02
cputime/step: 0.345105E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:59:16 2015 <<<
atom: 20 xyz: 3(+) wall time: 5251.8 date: Sat Nov 14 01:59:16 2015
Fixed ion positions: 21
Total PSPW energy : -0.1682757826E+03
== Timing ==
cputime in seconds
prologue : 0.450999E+01
main loop : 0.117891E+02
epilogue : 0.382829E+01
total : 0.201273E+02
cputime/step: 0.346737E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 01:59:39 2015 <<<
atom: 20 xyz: 3(-) wall time: 5275.2 date: Sat Nov 14 01:59:39 2015
Fixed ion positions: 21
Total PSPW energy : -0.1682757841E+03
== Timing ==
cputime in seconds
prologue : 0.454490E+01
main loop : 0.117074E+02
epilogue : 0.383679E+01
total : 0.200891E+02
cputime/step: 0.344334E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 02:00:03 2015 <<<
atom: 21 xyz: 1(+) wall time: 5298.6 date: Sat Nov 14 02:00:03 2015
Total PSPW energy : -0.1682757784E+03
== Timing ==
cputime in seconds
prologue : 0.451369E+01
main loop : 0.110120E+02
epilogue : 0.384352E+01
total : 0.193692E+02
cputime/step: 0.344124E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 02:00:26 2015 <<<
atom: 21 xyz: 1(-) wall time: 5321.3 date: Sat Nov 14 02:00:26 2015
Total PSPW energy : -0.1682757781E+03
== Timing ==
cputime in seconds
prologue : 0.455128E+01
main loop : 0.110238E+02
epilogue : 0.385977E+01
total : 0.194349E+02
cputime/step: 0.344495E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 02:00:48 2015 <<<
atom: 21 xyz: 2(+) wall time: 5344.0 date: Sat Nov 14 02:00:48 2015
Total PSPW energy : -0.1682757714E+03
== Timing ==
cputime in seconds
prologue : 0.460673E+01
main loop : 0.111665E+02
epilogue : 0.382619E+01
total : 0.195995E+02
cputime/step: 0.348954E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 02:01:11 2015 <<<
atom: 21 xyz: 2(-) wall time: 5366.9 date: Sat Nov 14 02:01:11 2015
Total PSPW energy : -0.1682757717E+03
== Timing ==
cputime in seconds
prologue : 0.464412E+01
main loop : 0.110170E+02
epilogue : 0.386579E+01
total : 0.195269E+02
cputime/step: 0.344282E+00 ( 32 evalulations, 14 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 02:01:36 2015 <<<
atom: 21 xyz: 3(+) wall time: 5391.3 date: Sat Nov 14 02:01:36 2015
Total PSPW energy : -0.1682757842E+03
== Timing ==
cputime in seconds
prologue : 0.454175E+01
main loop : 0.117179E+02
epilogue : 0.386877E+01
total : 0.201284E+02
cputime/step: 0.344644E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 02:01:59 2015 <<<
atom: 21 xyz: 3(-) wall time: 5414.7 date: Sat Nov 14 02:01:59 2015
Total PSPW energy : -0.1682757826E+03
== Timing ==
cputime in seconds
prologue : 0.526639E+01
main loop : 0.117129E+02
epilogue : 0.385886E+01
total : 0.208382E+02
cputime/step: 0.344498E+00 ( 34 evalulations, 15 linesearches)
>>> JOB COMPLETED AT Sat Nov 14 02:02:23 2015 <<<
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.4621 -0.0161 -0.0160 -0.2023 -0.0032 -0.0013 -0.0165 -0.0131
2 -0.0161 0.5704 -0.0025 0.0010 -0.0874 0.0009 -0.0301 0.0026
3 -0.0160 -0.0025 0.5036 -0.0014 0.0007 -0.0652 0.0007 0.0014
4 -0.2023 0.0010 -0.0014 0.6134 0.0027 -0.0028 -0.1666 -0.0999
5 -0.0032 -0.0874 0.0007 0.0027 0.6035 -0.0136 -0.0681 -0.2409
6 -0.0013 0.0009 -0.0652 -0.0028 -0.0136 0.1786 0.0051 0.0063
7 -0.0165 -0.0301 0.0007 -0.1666 -0.0681 0.0051 0.6481 0.0689
8 -0.0131 0.0026 0.0014 -0.0999 -0.2409 0.0063 0.0689 0.5385
9 -0.0005 -0.0003 0.0052 0.0082 0.0088 -0.0594 -0.0275 -0.0275
10 -0.0013 -0.0020 0.0010 -0.0224 -0.0476 0.0016 -0.3401 -0.0057
11 -0.0013 -0.0037 0.0012 -0.0305 0.0138 -0.0004 -0.0359 -0.1101
12 -0.0003 0.0002 0.0052 0.0023 -0.0001 0.0047 0.0047 0.0051
13 -0.0046 -0.0013 -0.0011 0.0009 0.0009 -0.0005 -0.0364 0.0287
14 -0.0006 0.0009 -0.0002 0.0015 -0.0375 0.0011 0.0530 0.0207
15 -0.0001 -0.0000 0.0002 -0.0001 0.0009 -0.0042 0.0005 -0.0007
16 -0.0006 0.0037 0.0010 -0.0270 0.0445 -0.0016 -0.0231 -0.0124
17 0.0019 -0.0045 -0.0004 0.0284 0.0184 -0.0004 -0.0108 -0.0100
18 -0.0004 0.0003 0.0043 0.0002 -0.0005 0.0048 -0.0001 0.0004
19 -0.0207 0.0275 -0.0018 -0.1743 0.0698 0.0005 0.0423 0.0132
20 0.0115 0.0066 0.0004 0.1014 -0.2284 0.0051 -0.0071 -0.0535
21 -0.0016 0.0003 0.0040 0.0015 0.0034 -0.0604 -0.0012 0.0027
22 0.0007 0.0015 -0.0019 0.0241 0.0106 -0.0010 -0.0017 0.0035
23 0.0018 -0.0009 -0.0000 -0.0029 -0.0353 -0.0008 0.0027 -0.0029
24 -0.0015 0.0018 -0.0004 -0.0024 0.0006 -0.0029 -0.0009 -0.0011
25 0.0003 0.0021 0.0001 -0.0014 -0.0008 -0.0005 0.0009 -0.0009
26 0.0018 -0.0026 -0.0010 -0.0061 -0.0045 -0.0025 0.0005 -0.0020
27 0.0019 -0.0021 -0.0000 -0.0013 -0.0014 0.0018 0.0005 -0.0006
28 -0.0017 0.0039 0.0008 -0.0038 -0.0006 0.0005 0.0001 -0.0014
29 0.0051 -0.0058 0.0004 -0.0011 -0.0028 0.0022 -0.0001 -0.0012
30 -0.0003 0.0021 0.0009 0.0018 0.0005 0.0010 0.0008 0.0012
31 -0.0015 0.0009 0.0011 -0.0065 -0.0004 -0.0006 0.0020 0.0034
32 -0.0001 -0.0001 0.0000 -0.0001 -0.0018 -0.0000 0.0036 -0.0055
33 0.0001 0.0000 -0.0003 0.0003 0.0001 -0.0012 -0.0003 0.0004
34 0.0001 0.0000 0.0000 -0.0009 0.0009 0.0000 -0.0012 0.0017
35 -0.0005 0.0004 -0.0001 -0.0001 -0.0004 0.0001 -0.0001 0.0003
36 -0.0000 -0.0000 -0.0001 -0.0001 -0.0000 0.0003 -0.0000 0.0001
37 0.0001 -0.0003 0.0000 -0.0008 -0.0008 0.0001 -0.0014 -0.0008
38 0.0004 0.0004 0.0001 0.0001 -0.0005 -0.0000 -0.0014 0.0006
39 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0003 0.0001 -0.0001
40 0.0009 -0.0037 0.0000 0.0235 -0.0072 -0.0007 -0.0979 0.0065
41 -0.0022 -0.0008 -0.0010 0.0058 -0.0372 0.0030 0.0146 -0.1113
42 -0.0022 -0.0002 -0.0030 -0.0027 0.0010 -0.0032 -0.0049 -0.0012
43 0.0008 -0.0015 -0.0003 -0.0017 0.0011 -0.0009 0.0135 0.0089
44 -0.0016 -0.0029 0.0009 0.0059 -0.0040 0.0028 -0.0077 -0.0421
45 0.0020 0.0014 0.0010 -0.0020 0.0018 0.0013 0.0013 0.0250
46 -0.0016 -0.0015 -0.0013 -0.0042 0.0004 0.0007 -0.0198 0.0203
47 -0.0044 -0.0050 -0.0024 0.0011 -0.0030 -0.0020 0.0327 -0.0086
48 -0.0003 -0.0020 0.0012 0.0019 -0.0006 0.0011 0.0157 -0.0111
49 -0.0888 0.0937 0.0213 -0.0114 0.0272 0.0054 0.0000 0.0036
50 0.0931 -0.2629 -0.0467 -0.0029 0.0012 0.0014 -0.0010 -0.0052
51 0.0217 -0.0467 -0.0571 -0.0024 0.0023 -0.0058 0.0003 -0.0013
52 -0.0750 -0.0588 0.0597 -0.0117 -0.0202 0.0189 -0.0013 0.0037
53 -0.0572 -0.1642 0.1183 0.0021 -0.0043 -0.0017 0.0034 0.0008
54 0.0585 0.1160 -0.1623 -0.0055 -0.0034 -0.0029 -0.0032 -0.0021
55 -0.0628 -0.0203 -0.0664 -0.0137 -0.0088 -0.0253 -0.0005 0.0035
56 -0.0186 -0.0653 -0.0688 0.0008 -0.0064 0.0001 0.0009 0.0002
57 -0.0621 -0.0685 -0.2542 0.0007 0.0004 -0.0033 0.0025 0.0022
58 0.0021 0.0006 0.0002 -0.0002 0.0041 -0.0001 -0.0047 -0.0197
59 0.0027 0.0001 0.0001 0.0042 0.0006 -0.0002 0.0053 0.0018
60 -0.0001 0.0001 0.0009 -0.0001 0.0002 0.0029 0.0008 -0.0006
61 0.0023 -0.0004 0.0002 0.0002 -0.0041 0.0002 -0.0020 -0.0031
62 -0.0026 -0.0002 -0.0001 -0.0042 0.0002 0.0003 -0.0034 0.0011
63 0.0000 -0.0000 0.0009 0.0000 -0.0000 0.0030 -0.0000 -0.0000
9 10 11 12 13 14 15 16
1 -0.0005 -0.0013 -0.0013 -0.0003 -0.0046 -0.0006 -0.0001 -0.0006
2 -0.0003 -0.0020 -0.0037 0.0002 -0.0013 0.0009 -0.0000 0.0037
3 0.0052 0.0010 0.0012 0.0052 -0.0011 -0.0002 0.0002 0.0010
4 0.0082 -0.0224 -0.0305 0.0023 0.0009 0.0015 -0.0001 -0.0270
5 0.0088 -0.0476 0.0138 -0.0001 0.0009 -0.0375 0.0009 0.0445
6 -0.0594 0.0016 -0.0004 0.0047 -0.0005 0.0011 -0.0042 -0.0016
7 -0.0275 -0.3401 -0.0359 0.0047 -0.0364 0.0530 0.0005 -0.0231
8 -0.0275 -0.0057 -0.1101 0.0051 0.0287 0.0207 -0.0007 -0.0124
9 0.1693 0.0046 0.0054 -0.0579 -0.0014 -0.0034 0.0033 0.0020
10 0.0046 0.6801 0.0095 -0.0092 -0.1627 0.0798 -0.0048 0.0424
11 0.0054 0.0095 0.7178 -0.0323 0.1131 -0.2916 0.0107 -0.0051
12 -0.0579 -0.0092 -0.0323 0.1409 -0.0051 0.0126 -0.0615 -0.0009
13 -0.0014 -0.1627 0.1131 -0.0051 0.5224 -0.0096 0.0023 -0.1516
14 -0.0034 0.0798 -0.2916 0.0126 -0.0096 0.7495 -0.0219 -0.0764
15 0.0033 -0.0048 0.0107 -0.0615 0.0023 -0.0219 0.1431 0.0011
16 0.0020 0.0424 -0.0051 -0.0009 -0.1516 -0.0764 0.0011 0.6825
17 0.0012 0.0071 -0.0515 0.0011 -0.1042 -0.3140 0.0064 -0.0121
18 -0.0023 -0.0012 0.0029 0.0058 0.0027 0.0045 -0.0593 -0.0071
19 -0.0019 -0.0288 0.0174 -0.0008 -0.0286 -0.0556 0.0044 -0.3364
20 0.0010 0.0113 -0.0072 -0.0002 -0.0301 0.0141 -0.0002 -0.0067
21 0.0022 0.0013 -0.0006 -0.0025 0.0005 0.0023 0.0026 0.0042
22 0.0007 -0.0013 -0.0003 -0.0002 -0.0062 0.0013 0.0006 -0.0214
23 0.0000 -0.0002 -0.0024 0.0002 0.0016 0.0012 -0.0003 -0.0237
24 0.0039 0.0003 -0.0003 -0.0012 0.0012 0.0010 0.0050 -0.0020
25 -0.0003 0.0002 -0.0012 -0.0000 0.0005 -0.0006 -0.0005 -0.0025
26 0.0007 -0.0007 -0.0026 -0.0002 -0.0008 -0.0012 0.0007 -0.0014
27 0.0011 -0.0001 -0.0009 0.0003 -0.0007 -0.0006 0.0008 0.0004
28 -0.0011 -0.0007 -0.0018 0.0002 -0.0011 -0.0011 -0.0012 -0.0009
29 0.0002 -0.0016 -0.0015 0.0004 -0.0018 -0.0002 -0.0003 -0.0013
30 0.0009 0.0006 0.0009 0.0002 0.0005 -0.0001 0.0014 0.0011
31 -0.0003 -0.0296 0.0183 -0.0006 -0.1046 -0.0006 -0.0002 -0.0267
32 0.0005 0.0281 0.0123 -0.0006 -0.0006 -0.0924 0.0010 -0.0301
33 0.0051 -0.0010 -0.0009 -0.0018 -0.0002 0.0010 -0.0641 0.0010
34 -0.0002 -0.0069 -0.0039 -0.0000 -0.0387 0.0506 -0.0028 -0.0075
35 0.0000 0.0026 0.0006 0.0002 0.0235 -0.0121 0.0011 -0.0035
36 0.0003 -0.0004 0.0001 0.0044 -0.0016 0.0013 0.0091 0.0000
37 0.0000 -0.0075 -0.0009 -0.0001 -0.0345 -0.0517 0.0023 -0.0071
38 0.0000 0.0030 -0.0022 0.0001 -0.0246 -0.0161 0.0010 -0.0032
39 0.0006 -0.0003 0.0001 0.0011 0.0013 0.0008 0.0091 0.0002
40 -0.0044 -0.0262 0.0398 -0.0001 -0.0059 -0.0015 0.0007 -0.0015
41 0.0018 0.0227 0.0002 -0.0026 -0.0019 0.0006 0.0005 0.0003
42 -0.0551 -0.0032 0.0007 -0.0020 0.0014 -0.0008 0.0048 0.0004
43 -0.0074 -0.0023 0.0037 -0.0026 0.0004 0.0006 -0.0004 0.0002
44 0.0396 0.0017 -0.0050 0.0033 0.0010 -0.0011 -0.0006 0.0010
45 -0.0096 0.0004 0.0013 0.0007 -0.0008 0.0006 0.0009 -0.0003
46 0.0258 -0.0010 0.0055 0.0006 -0.0013 0.0010 -0.0012 -0.0009
47 -0.0288 0.0017 -0.0053 -0.0013 0.0019 -0.0001 0.0004 0.0018
48 -0.0064 0.0012 -0.0022 0.0019 0.0003 0.0002 0.0015 0.0006
49 0.0001 0.0006 0.0009 0.0000 0.0016 0.0002 0.0001 0.0018
50 -0.0003 -0.0004 -0.0026 0.0002 -0.0012 -0.0010 0.0000 -0.0017
51 -0.0000 -0.0002 -0.0005 0.0003 -0.0002 0.0000 0.0003 -0.0004
52 0.0007 0.0014 0.0002 -0.0002 0.0014 -0.0000 0.0002 0.0006
53 0.0006 0.0015 -0.0002 0.0003 0.0014 -0.0008 0.0001 0.0003
54 -0.0002 -0.0016 -0.0010 0.0002 -0.0012 0.0001 0.0002 -0.0010
55 -0.0011 0.0008 0.0006 0.0002 0.0013 0.0000 -0.0003 0.0007
56 -0.0008 0.0008 -0.0006 -0.0000 0.0007 -0.0007 -0.0001 -0.0000
57 -0.0006 0.0015 0.0009 -0.0001 0.0018 -0.0000 0.0002 0.0012
58 0.0012 -0.1135 -0.1131 0.0084 0.0084 0.0120 -0.0009 -0.0038
59 -0.0004 -0.1138 -0.2683 0.0150 -0.0139 -0.0127 0.0005 0.0031
60 -0.0013 0.0078 0.0153 -0.0357 0.0003 0.0009 -0.0016 -0.0002
61 0.0002 -0.0034 -0.0030 0.0002 0.0082 -0.0110 -0.0002 -0.1269
62 0.0000 -0.0035 0.0025 -0.0003 0.0150 -0.0122 0.0000 0.1222
63 0.0002 0.0001 0.0002 0.0027 -0.0005 0.0007 -0.0015 0.0004
17 18 19 20 21 22 23 24
1 0.0019 -0.0004 -0.0207 0.0115 -0.0016 0.0007 0.0018 -0.0015
2 -0.0045 0.0003 0.0275 0.0066 0.0003 0.0015 -0.0009 0.0018
3 -0.0004 0.0043 -0.0018 0.0004 0.0040 -0.0019 -0.0000 -0.0004
4 0.0284 0.0002 -0.1743 0.1014 0.0015 0.0241 -0.0029 -0.0024
5 0.0184 -0.0005 0.0698 -0.2284 0.0034 0.0106 -0.0353 0.0006
6 -0.0004 0.0048 0.0005 0.0051 -0.0604 -0.0010 -0.0008 -0.0029
7 -0.0108 -0.0001 0.0423 -0.0071 -0.0012 -0.0017 0.0027 -0.0009
8 -0.0100 0.0004 0.0132 -0.0535 0.0027 0.0035 -0.0029 -0.0011
9 0.0012 -0.0023 -0.0019 0.0010 0.0022 0.0007 0.0000 0.0039
10 0.0071 -0.0012 -0.0288 0.0113 0.0013 -0.0013 -0.0002 0.0003
11 -0.0515 0.0029 0.0174 -0.0072 -0.0006 -0.0003 -0.0024 -0.0003
12 0.0011 0.0058 -0.0008 -0.0002 -0.0025 -0.0002 0.0002 -0.0012
13 -0.1042 0.0027 -0.0286 -0.0301 0.0005 -0.0062 0.0016 0.0012
14 -0.3140 0.0045 -0.0556 0.0141 0.0023 0.0013 0.0012 0.0010
15 0.0064 -0.0593 0.0044 -0.0002 0.0026 0.0006 -0.0003 0.0050
16 -0.0121 -0.0071 -0.3364 -0.0067 0.0042 -0.0214 -0.0237 -0.0020
17 0.7190 -0.0088 0.0263 -0.1088 -0.0020 -0.0401 -0.0029 -0.0011
18 -0.0088 0.1398 0.0019 -0.0017 -0.0581 0.0024 0.0028 -0.0020
19 0.0263 0.0019 0.6574 -0.0665 -0.0240 -0.0966 -0.0109 -0.0046
20 -0.1088 -0.0017 -0.0665 0.5257 0.0023 -0.0039 -0.1083 0.0040
21 -0.0020 -0.0581 -0.0240 0.0023 0.1658 -0.0046 0.0014 -0.0568
22 -0.0401 0.0024 -0.0966 -0.0039 -0.0046 0.5206 0.0259 -0.2598
23 -0.0029 0.0028 -0.0109 -0.1083 0.0014 0.0259 0.5755 0.1117
24 -0.0011 -0.0020 -0.0046 0.0040 -0.0568 -0.2598 0.1117 0.5651
25 -0.0041 -0.0024 0.0131 -0.0052 -0.0041 -0.1340 0.0668 0.0815
26 -0.0058 -0.0030 0.0136 -0.0475 -0.0357 0.0700 -0.3039 -0.1747
27 -0.0009 0.0009 0.0025 -0.0218 -0.0037 0.0796 -0.1707 -0.2508
28 -0.0057 0.0010 -0.0197 -0.0188 0.0248 -0.2783 -0.0701 0.1846
29 -0.0057 0.0015 -0.0340 -0.0080 0.0280 -0.0720 -0.1410 0.0557
30 0.0028 0.0019 0.0172 0.0107 -0.0068 0.1854 0.0552 -0.2652
31 -0.0205 0.0008 0.0023 -0.0028 -0.0001 -0.0020 -0.0064 0.0002
32 0.0098 -0.0003 -0.0031 -0.0059 0.0002 -0.0025 0.0014 0.0010
33 -0.0002 -0.0019 0.0001 0.0004 0.0051 0.0001 0.0001 0.0012
34 0.0006 -0.0003 -0.0016 0.0007 -0.0000 -0.0006 0.0010 0.0000
35 -0.0024 -0.0000 0.0012 0.0007 -0.0000 0.0000 -0.0001 -0.0005
36 0.0000 0.0011 -0.0001 -0.0001 0.0006 0.0001 -0.0001 -0.0002
37 0.0035 -0.0001 -0.0010 -0.0017 -0.0001 -0.0004 0.0018 -0.0002
38 0.0005 0.0002 -0.0000 0.0002 -0.0001 -0.0003 0.0004 -0.0005
39 0.0000 0.0044 0.0001 -0.0001 0.0003 0.0001 0.0000 -0.0003
40 0.0004 -0.0002 -0.0018 -0.0032 0.0010 0.0036 0.0020 -0.0006
41 -0.0025 -0.0001 -0.0022 -0.0032 0.0003 -0.0016 -0.0040 0.0002
42 0.0004 -0.0012 -0.0006 0.0015 0.0037 -0.0005 0.0001 0.0015
43 0.0013 -0.0001 0.0010 0.0012 -0.0003 -0.0003 -0.0003 0.0003
44 -0.0024 0.0003 -0.0004 -0.0020 -0.0006 0.0011 0.0002 -0.0002
45 0.0011 0.0003 0.0005 0.0008 0.0011 -0.0000 0.0002 -0.0003
46 0.0018 0.0001 0.0002 0.0014 -0.0012 -0.0009 -0.0001 0.0003
47 -0.0015 -0.0002 0.0001 -0.0012 -0.0000 0.0007 -0.0002 0.0001
48 -0.0008 0.0004 0.0007 -0.0009 0.0011 0.0004 -0.0003 -0.0003
49 0.0001 -0.0001 -0.0011 -0.0044 0.0004 -0.0016 -0.0018 0.0006
50 0.0000 -0.0001 -0.0042 0.0004 -0.0002 -0.0005 -0.0000 0.0002
51 0.0004 0.0005 -0.0011 0.0005 -0.0003 0.0006 0.0007 -0.0008
52 -0.0007 -0.0001 0.0001 -0.0028 0.0004 -0.0048 0.0019 0.0037
53 -0.0023 0.0002 0.0023 -0.0041 0.0010 0.0028 -0.0019 -0.0025
54 0.0013 0.0001 -0.0003 0.0036 -0.0009 0.0016 -0.0001 0.0000
55 -0.0007 0.0002 0.0002 -0.0031 -0.0003 -0.0012 0.0004 -0.0016
56 -0.0013 -0.0002 0.0019 -0.0018 -0.0001 0.0006 -0.0009 -0.0004
57 -0.0010 0.0001 0.0011 -0.0031 -0.0008 -0.0020 0.0007 0.0001
58 0.0027 -0.0000 -0.0023 0.0029 -0.0000 -0.0004 0.0008 0.0000
59 0.0028 0.0003 0.0032 0.0014 -0.0001 0.0011 0.0012 0.0000
60 0.0000 0.0027 -0.0002 0.0000 0.0002 -0.0001 0.0000 0.0004
61 0.1215 0.0013 -0.0056 0.0196 -0.0001 -0.0016 0.0038 0.0020
62 -0.2558 0.0001 -0.0056 0.0027 -0.0000 -0.0005 -0.0028 0.0015
63 -0.0001 -0.0349 0.0008 0.0004 -0.0013 -0.0012 -0.0005 -0.0004
25 26 27 28 29 30 31 32
1 0.0003 0.0018 0.0019 -0.0017 0.0051 -0.0003 -0.0015 -0.0001
2 0.0021 -0.0026 -0.0021 0.0039 -0.0058 0.0021 0.0009 -0.0001
3 0.0001 -0.0010 -0.0000 0.0008 0.0004 0.0009 0.0011 0.0000
4 -0.0014 -0.0061 -0.0013 -0.0038 -0.0011 0.0018 -0.0065 -0.0001
5 -0.0008 -0.0045 -0.0014 -0.0006 -0.0028 0.0005 -0.0004 -0.0018
6 -0.0005 -0.0025 0.0018 0.0005 0.0022 0.0010 -0.0006 -0.0000
7 0.0009 0.0005 0.0005 0.0001 -0.0001 0.0008 0.0020 0.0036
8 -0.0009 -0.0020 -0.0006 -0.0014 -0.0012 0.0012 0.0034 -0.0055
9 -0.0003 0.0007 0.0011 -0.0011 0.0002 0.0009 -0.0003 0.0005
10 0.0002 -0.0007 -0.0001 -0.0007 -0.0016 0.0006 -0.0296 0.0281
11 -0.0012 -0.0026 -0.0009 -0.0018 -0.0015 0.0009 0.0183 0.0123
12 -0.0000 -0.0002 0.0003 0.0002 0.0004 0.0002 -0.0006 -0.0006
13 0.0005 -0.0008 -0.0007 -0.0011 -0.0018 0.0005 -0.1046 -0.0006
14 -0.0006 -0.0012 -0.0006 -0.0011 -0.0002 -0.0001 -0.0006 -0.0924
15 -0.0005 0.0007 0.0008 -0.0012 -0.0003 0.0014 -0.0002 0.0010
16 -0.0025 -0.0014 0.0004 -0.0009 -0.0013 0.0011 -0.0267 -0.0301
17 -0.0041 -0.0058 -0.0009 -0.0057 -0.0057 0.0028 -0.0205 0.0098
18 -0.0024 -0.0030 0.0009 0.0010 0.0015 0.0019 0.0008 -0.0003
19 0.0131 0.0136 0.0025 -0.0197 -0.0340 0.0172 0.0023 -0.0031
20 -0.0052 -0.0475 -0.0218 -0.0188 -0.0080 0.0107 -0.0028 -0.0059
21 -0.0041 -0.0357 -0.0037 0.0248 0.0280 -0.0068 -0.0001 0.0002
22 -0.1340 0.0700 0.0796 -0.2783 -0.0720 0.1854 -0.0020 -0.0025
23 0.0668 -0.3039 -0.1707 -0.0701 -0.1410 0.0552 -0.0064 0.0014
24 0.0815 -0.1747 -0.2508 0.1846 0.0557 -0.2652 0.0002 0.0010
25 0.1413 -0.0917 -0.1468 -0.0146 0.0376 0.0675 0.0000 0.0002
26 -0.0917 0.3293 0.2259 0.0193 0.0286 -0.0196 -0.0002 -0.0010
27 -0.1468 0.2259 0.3169 0.0597 -0.0389 -0.0564 -0.0006 -0.0005
28 -0.0146 0.0193 0.0597 0.3202 0.0640 -0.2660 -0.0002 -0.0003
29 0.0376 0.0286 -0.0389 0.0640 0.1359 -0.0399 0.0002 -0.0007
30 0.0675 -0.0196 -0.0564 -0.2660 -0.0399 0.3311 0.0005 -0.0000
31 0.0000 -0.0002 -0.0006 -0.0002 0.0002 0.0005 0.5708 -0.0068
32 0.0002 -0.0010 -0.0005 -0.0003 -0.0007 -0.0000 -0.0068 0.8463
33 -0.0000 0.0003 -0.0001 -0.0003 -0.0003 -0.0000 0.0023 -0.0288
34 -0.0013 -0.0012 0.0003 -0.0010 -0.0009 -0.0000 -0.2261 0.1626
35 -0.0008 -0.0005 -0.0003 -0.0012 -0.0003 0.0009 0.1621 -0.3728
36 -0.0001 0.0001 0.0001 -0.0002 -0.0001 0.0001 -0.0088 0.0150
37 -0.0010 -0.0006 0.0005 -0.0006 -0.0009 -0.0002 -0.2102 -0.1532
38 -0.0015 -0.0000 0.0005 -0.0009 -0.0001 0.0001 -0.1527 -0.3891
39 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0068 0.0133
40 -0.0001 -0.0011 0.0001 -0.0009 -0.0005 0.0003 -0.0022 0.0023
41 0.0003 -0.0002 -0.0002 0.0001 -0.0006 0.0004 0.0059 0.0016
42 0.0003 0.0003 -0.0005 0.0005 -0.0004 -0.0006 -0.0002 -0.0011
43 0.0005 0.0004 0.0000 0.0006 0.0001 -0.0002 0.0001 -0.0000
44 -0.0002 -0.0014 -0.0000 -0.0001 -0.0014 -0.0003 -0.0005 -0.0010
45 0.0001 0.0006 0.0002 -0.0003 0.0007 0.0002 -0.0003 0.0006
46 0.0006 0.0006 -0.0002 0.0007 0.0005 -0.0003 0.0000 0.0004
47 -0.0000 -0.0014 -0.0002 -0.0004 -0.0014 0.0001 -0.0008 -0.0007
48 -0.0002 0.0001 0.0004 -0.0002 -0.0002 0.0001 0.0002 0.0001
49 -0.0002 -0.0010 -0.0010 -0.0010 0.0001 0.0006 0.0010 0.0001
50 -0.0004 0.0008 0.0009 -0.0014 0.0008 0.0003 -0.0004 -0.0003
51 -0.0001 0.0002 0.0002 0.0003 0.0003 -0.0002 -0.0002 -0.0000
52 -0.0001 -0.0005 -0.0013 -0.0017 0.0022 -0.0007 0.0009 -0.0001
53 -0.0026 0.0000 0.0036 -0.0069 -0.0040 0.0042 0.0001 -0.0002
54 0.0021 -0.0008 -0.0016 0.0033 -0.0001 -0.0031 -0.0005 0.0000
55 -0.0008 0.0001 -0.0005 -0.0015 0.0008 -0.0004 0.0010 -0.0000
56 -0.0003 -0.0015 -0.0010 -0.0014 -0.0019 0.0005 -0.0000 -0.0002
57 -0.0008 -0.0012 -0.0021 0.0009 -0.0004 -0.0015 0.0005 0.0000
58 -0.0002 0.0012 0.0006 0.0005 0.0011 -0.0005 -0.0009 0.0028
59 0.0005 0.0021 0.0011 0.0018 0.0014 -0.0013 -0.0033 -0.0047
60 -0.0002 -0.0002 0.0001 0.0000 0.0000 0.0003 0.0001 0.0003
61 -0.0012 -0.0009 -0.0005 0.0006 0.0006 -0.0018 -0.0010 -0.0026
62 0.0059 -0.0053 -0.0019 0.0004 -0.0026 -0.0003 0.0035 -0.0046
63 0.0002 -0.0016 0.0002 0.0022 0.0007 -0.0008 0.0000 -0.0001
33 34 35 36 37 38 39 40
1 0.0001 0.0001 -0.0005 -0.0000 0.0001 0.0004 -0.0000 0.0009
2 0.0000 0.0000 0.0004 -0.0000 -0.0003 0.0004 -0.0000 -0.0037
3 -0.0003 0.0000 -0.0001 -0.0001 0.0000 0.0001 -0.0001 0.0000
4 0.0003 -0.0009 -0.0001 -0.0001 -0.0008 0.0001 -0.0000 0.0235
5 0.0001 0.0009 -0.0004 -0.0000 -0.0008 -0.0005 0.0000 -0.0072
6 -0.0012 0.0000 0.0001 0.0003 0.0001 -0.0000 0.0003 -0.0007
7 -0.0003 -0.0012 -0.0001 -0.0000 -0.0014 -0.0014 0.0001 -0.0979
8 0.0004 0.0017 0.0003 0.0001 -0.0008 0.0006 -0.0001 0.0065
9 0.0051 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0006 -0.0044
10 -0.0010 -0.0069 0.0026 -0.0004 -0.0075 0.0030 -0.0003 -0.0262
11 -0.0009 -0.0039 0.0006 0.0001 -0.0009 -0.0022 0.0001 0.0398
12 -0.0018 -0.0000 0.0002 0.0044 -0.0001 0.0001 0.0011 -0.0001
13 -0.0002 -0.0387 0.0235 -0.0016 -0.0345 -0.0246 0.0013 -0.0059
14 0.0010 0.0506 -0.0121 0.0013 -0.0517 -0.0161 0.0008 -0.0015
15 -0.0641 -0.0028 0.0011 0.0091 0.0023 0.0010 0.0091 0.0007
16 0.0010 -0.0075 -0.0035 0.0000 -0.0071 -0.0032 0.0002 -0.0015
17 -0.0002 0.0006 -0.0024 0.0000 0.0035 0.0005 0.0000 0.0004
18 -0.0019 -0.0003 -0.0000 0.0011 -0.0001 0.0002 0.0044 -0.0002
19 0.0001 -0.0016 0.0012 -0.0001 -0.0010 -0.0000 0.0001 -0.0018
20 0.0004 0.0007 0.0007 -0.0001 -0.0017 0.0002 -0.0001 -0.0032
21 0.0051 -0.0000 -0.0000 0.0006 -0.0001 -0.0001 0.0003 0.0010
22 0.0001 -0.0006 0.0000 0.0001 -0.0004 -0.0003 0.0001 0.0036
23 0.0001 0.0010 -0.0001 -0.0001 0.0018 0.0004 0.0000 0.0020
24 0.0012 0.0000 -0.0005 -0.0002 -0.0002 -0.0005 -0.0003 -0.0006
25 -0.0000 -0.0013 -0.0008 -0.0001 -0.0010 -0.0015 0.0000 -0.0001
26 0.0003 -0.0012 -0.0005 0.0001 -0.0006 -0.0000 0.0001 -0.0011
27 -0.0001 0.0003 -0.0003 0.0001 0.0005 0.0005 -0.0000 0.0001
28 -0.0003 -0.0010 -0.0012 -0.0002 -0.0006 -0.0009 0.0000 -0.0009
29 -0.0003 -0.0009 -0.0003 -0.0001 -0.0009 -0.0001 0.0000 -0.0005
30 -0.0000 -0.0000 0.0009 0.0001 -0.0002 0.0001 -0.0000 0.0003
31 0.0023 -0.2261 0.1621 -0.0088 -0.2102 -0.1527 0.0068 -0.0022
32 -0.0288 0.1626 -0.3728 0.0150 -0.1532 -0.3891 0.0133 0.0023
33 0.2351 -0.0090 0.0158 -0.0856 0.0068 0.0133 -0.0855 -0.0001
34 -0.0090 0.2418 -0.1930 0.0121 0.0388 -0.0113 0.0005 -0.0010
35 0.0158 -0.1930 0.5038 -0.0198 0.0192 -0.1169 0.0075 0.0005
36 -0.0856 0.0121 -0.0198 0.0437 -0.0009 0.0073 0.0309 -0.0000
37 0.0068 0.0388 0.0192 -0.0009 0.2135 0.1829 -0.0012 -0.0009
38 0.0133 -0.0113 -0.1169 0.0073 0.1829 0.5207 -0.0329 -0.0003
39 -0.0855 0.0005 0.0075 0.0309 -0.0012 -0.0329 0.0426 0.0001
40 -0.0001 -0.0010 0.0005 -0.0000 -0.0009 -0.0003 0.0001 0.4912
41 -0.0001 -0.0012 0.0002 -0.0001 -0.0004 0.0001 0.0000 -0.0577
42 0.0012 -0.0001 0.0005 -0.0005 -0.0000 0.0006 -0.0004 -0.2418
43 0.0000 -0.0013 0.0014 -0.0001 -0.0012 0.0006 -0.0001 -0.1177
44 -0.0001 0.0009 0.0002 0.0000 0.0014 -0.0004 -0.0000 -0.0413
45 -0.0001 -0.0001 -0.0003 0.0000 -0.0005 -0.0001 0.0001 0.0654
46 -0.0003 -0.0018 0.0013 -0.0001 -0.0018 0.0007 -0.0002 -0.2599
47 0.0003 0.0011 0.0000 -0.0000 0.0010 -0.0003 0.0000 0.0785
48 0.0000 0.0003 -0.0004 0.0000 0.0004 -0.0008 0.0002 0.1816
49 0.0001 0.0014 -0.0007 0.0001 0.0011 0.0006 -0.0000 -0.0055
50 0.0000 -0.0009 0.0002 -0.0000 -0.0006 -0.0005 0.0000 -0.0028
51 0.0002 -0.0002 0.0001 0.0001 -0.0002 -0.0001 0.0002 -0.0007
52 0.0001 0.0011 -0.0005 0.0001 0.0012 0.0008 0.0000 -0.0015
53 0.0000 0.0005 -0.0004 -0.0000 0.0008 0.0001 0.0000 0.0006
54 0.0002 -0.0007 0.0003 0.0002 -0.0008 -0.0003 0.0002 0.0000
55 -0.0001 0.0011 -0.0005 0.0000 0.0011 0.0007 -0.0001 -0.0013
56 -0.0000 0.0003 -0.0002 0.0000 0.0004 0.0000 -0.0000 0.0007
57 0.0002 0.0012 -0.0004 0.0002 0.0012 0.0005 0.0001 -0.0004
58 -0.0002 -0.0011 -0.0043 0.0002 -0.0033 -0.0076 0.0004 -0.0010
59 0.0001 -0.0023 0.0000 0.0000 0.0006 -0.0054 0.0002 0.0002
60 -0.0012 0.0001 0.0001 0.0014 -0.0001 0.0001 -0.0004 -0.0013
61 0.0001 -0.0038 0.0077 -0.0001 -0.0014 0.0042 -0.0002 -0.0002
62 0.0002 -0.0005 -0.0049 0.0001 0.0022 0.0004 -0.0000 -0.0011
63 -0.0012 -0.0000 0.0001 -0.0004 0.0001 0.0002 0.0014 -0.0000
41 42 43 44 45 46 47 48
1 -0.0022 -0.0022 0.0008 -0.0016 0.0020 -0.0016 -0.0044 -0.0003
2 -0.0008 -0.0002 -0.0015 -0.0029 0.0014 -0.0015 -0.0050 -0.0020
3 -0.0010 -0.0030 -0.0003 0.0009 0.0010 -0.0013 -0.0024 0.0012
4 0.0058 -0.0027 -0.0017 0.0059 -0.0020 -0.0042 0.0011 0.0019
5 -0.0372 0.0010 0.0011 -0.0040 0.0018 0.0004 -0.0030 -0.0006
6 0.0030 -0.0032 -0.0009 0.0028 0.0013 0.0007 -0.0020 0.0011
7 0.0146 -0.0049 0.0135 -0.0077 0.0013 -0.0198 0.0327 0.0157
8 -0.1113 -0.0012 0.0089 -0.0421 0.0250 0.0203 -0.0086 -0.0111
9 0.0018 -0.0551 -0.0074 0.0396 -0.0096 0.0258 -0.0288 -0.0064
10 0.0227 -0.0032 -0.0023 0.0017 0.0004 -0.0010 0.0017 0.0012
11 0.0002 0.0007 0.0037 -0.0050 0.0013 0.0055 -0.0053 -0.0022
12 -0.0026 -0.0020 -0.0026 0.0033 0.0007 0.0006 -0.0013 0.0019
13 -0.0019 0.0014 0.0004 0.0010 -0.0008 -0.0013 0.0019 0.0003
14 0.0006 -0.0008 0.0006 -0.0011 0.0006 0.0010 -0.0001 0.0002
15 0.0005 0.0048 -0.0004 -0.0006 0.0009 -0.0012 0.0004 0.0015
16 0.0003 0.0004 0.0002 0.0010 -0.0003 -0.0009 0.0018 0.0006
17 -0.0025 0.0004 0.0013 -0.0024 0.0011 0.0018 -0.0015 -0.0008
18 -0.0001 -0.0012 -0.0001 0.0003 0.0003 0.0001 -0.0002 0.0004
19 -0.0022 -0.0006 0.0010 -0.0004 0.0005 0.0002 0.0001 0.0007
20 -0.0032 0.0015 0.0012 -0.0020 0.0008 0.0014 -0.0012 -0.0009
21 0.0003 0.0037 -0.0003 -0.0006 0.0011 -0.0012 -0.0000 0.0011
22 -0.0016 -0.0005 -0.0003 0.0011 -0.0000 -0.0009 0.0007 0.0004
23 -0.0040 0.0001 -0.0003 0.0002 0.0002 -0.0001 -0.0002 -0.0003
24 0.0002 0.0015 0.0003 -0.0002 -0.0003 0.0003 0.0001 -0.0003
25 0.0003 0.0003 0.0005 -0.0002 0.0001 0.0006 -0.0000 -0.0002
26 -0.0002 0.0003 0.0004 -0.0014 0.0006 0.0006 -0.0014 0.0001
27 -0.0002 -0.0005 0.0000 -0.0000 0.0002 -0.0002 -0.0002 0.0004
28 0.0001 0.0005 0.0006 -0.0001 -0.0003 0.0007 -0.0004 -0.0002
29 -0.0006 -0.0004 0.0001 -0.0014 0.0007 0.0005 -0.0014 -0.0002
30 0.0004 -0.0006 -0.0002 -0.0003 0.0002 -0.0003 0.0001 0.0001
31 0.0059 -0.0002 0.0001 -0.0005 -0.0003 0.0000 -0.0008 0.0002
32 0.0016 -0.0011 -0.0000 -0.0010 0.0006 0.0004 -0.0007 0.0001
33 -0.0001 0.0012 0.0000 -0.0001 -0.0001 -0.0003 0.0003 0.0000
34 -0.0012 -0.0001 -0.0013 0.0009 -0.0001 -0.0018 0.0011 0.0003
35 0.0002 0.0005 0.0014 0.0002 -0.0003 0.0013 0.0000 -0.0004
36 -0.0001 -0.0005 -0.0001 0.0000 0.0000 -0.0001 -0.0000 0.0000
37 -0.0004 -0.0000 -0.0012 0.0014 -0.0005 -0.0018 0.0010 0.0004
38 0.0001 0.0006 0.0006 -0.0004 -0.0001 0.0007 -0.0003 -0.0008
39 0.0000 -0.0004 -0.0001 -0.0000 0.0001 -0.0002 0.0000 0.0002
40 -0.0577 -0.2418 -0.1177 -0.0413 0.0654 -0.2599 0.0785 0.1816
41 0.5543 -0.1228 -0.0376 -0.2765 0.1798 0.0763 -0.1444 -0.0625
42 -0.1228 0.6218 0.0667 0.1836 -0.2952 0.1806 -0.0631 -0.2811
43 -0.0376 0.0667 0.1126 0.0552 -0.1222 -0.0026 -0.0315 0.0649
44 -0.2765 0.1836 0.0552 0.2902 -0.2336 -0.0150 0.0321 0.0146
45 0.1798 -0.2952 -0.1222 -0.2336 0.3785 0.0547 0.0351 -0.0697
46 0.0763 0.1806 -0.0026 -0.0150 0.0547 0.2923 -0.0781 -0.2578
47 -0.1444 -0.0631 -0.0315 0.0321 0.0351 -0.0781 0.1267 0.0539
48 -0.0625 -0.2811 0.0649 0.0146 -0.0697 -0.2578 0.0539 0.3609
49 -0.0027 0.0032 -0.0009 -0.0002 -0.0011 -0.0022 -0.0030 -0.0013
50 -0.0023 0.0030 0.0025 -0.0005 -0.0023 0.0054 -0.0057 -0.0039
51 -0.0000 0.0025 0.0014 0.0014 -0.0025 0.0026 -0.0002 -0.0024
52 0.0013 0.0007 -0.0004 0.0007 -0.0007 -0.0012 -0.0005 0.0009
53 0.0004 0.0007 0.0005 0.0008 -0.0012 0.0018 0.0007 0.0005
54 -0.0010 0.0000 -0.0000 -0.0009 0.0007 0.0001 -0.0013 -0.0009
55 0.0005 -0.0010 -0.0006 0.0003 -0.0009 -0.0012 -0.0002 0.0003
56 -0.0008 -0.0015 -0.0001 -0.0006 -0.0002 0.0012 0.0001 -0.0008
57 0.0003 0.0004 -0.0003 0.0013 -0.0020 0.0011 0.0011 0.0001
58 -0.0035 0.0023 -0.0010 0.0010 -0.0006 0.0003 -0.0006 -0.0018
59 -0.0031 -0.0012 -0.0052 -0.0050 0.0023 -0.0001 -0.0026 -0.0000
60 0.0005 -0.0001 0.0005 0.0019 -0.0000 0.0021 -0.0007 -0.0010
61 -0.0009 0.0001 -0.0000 -0.0012 0.0008 0.0006 -0.0012 -0.0006
62 0.0011 -0.0001 -0.0007 0.0019 -0.0012 -0.0017 0.0014 0.0013
63 -0.0000 0.0004 -0.0001 0.0001 0.0003 0.0001 -0.0001 0.0002
49 50 51 52 53 54 55 56
1 -0.0888 0.0931 0.0217 -0.0750 -0.0572 0.0585 -0.0628 -0.0186
2 0.0937 -0.2629 -0.0467 -0.0588 -0.1642 0.1160 -0.0203 -0.0653
3 0.0213 -0.0467 -0.0571 0.0597 0.1183 -0.1623 -0.0664 -0.0688
4 -0.0114 -0.0029 -0.0024 -0.0117 0.0021 -0.0055 -0.0137 0.0008
5 0.0272 0.0012 0.0023 -0.0202 -0.0043 -0.0034 -0.0088 -0.0064
6 0.0054 0.0014 -0.0058 0.0189 -0.0017 -0.0029 -0.0253 0.0001
7 0.0000 -0.0010 0.0003 -0.0013 0.0034 -0.0032 -0.0005 0.0009
8 0.0036 -0.0052 -0.0013 0.0037 0.0008 -0.0021 0.0035 0.0002
9 0.0001 -0.0003 -0.0000 0.0007 0.0006 -0.0002 -0.0011 -0.0008
10 0.0006 -0.0004 -0.0002 0.0014 0.0015 -0.0016 0.0008 0.0008
11 0.0009 -0.0026 -0.0005 0.0002 -0.0002 -0.0010 0.0006 -0.0006
12 0.0000 0.0002 0.0003 -0.0002 0.0003 0.0002 0.0002 -0.0000
13 0.0016 -0.0012 -0.0002 0.0014 0.0014 -0.0012 0.0013 0.0007
14 0.0002 -0.0010 0.0000 -0.0000 -0.0008 0.0001 0.0000 -0.0007
15 0.0001 0.0000 0.0003 0.0002 0.0001 0.0002 -0.0003 -0.0001
16 0.0018 -0.0017 -0.0004 0.0006 0.0003 -0.0010 0.0007 -0.0000
17 0.0001 0.0000 0.0004 -0.0007 -0.0023 0.0013 -0.0007 -0.0013
18 -0.0001 -0.0001 0.0005 -0.0001 0.0002 0.0001 0.0002 -0.0002
19 -0.0011 -0.0042 -0.0011 0.0001 0.0023 -0.0003 0.0002 0.0019
20 -0.0044 0.0004 0.0005 -0.0028 -0.0041 0.0036 -0.0031 -0.0018
21 0.0004 -0.0002 -0.0003 0.0004 0.0010 -0.0009 -0.0003 -0.0001
22 -0.0016 -0.0005 0.0006 -0.0048 0.0028 0.0016 -0.0012 0.0006
23 -0.0018 -0.0000 0.0007 0.0019 -0.0019 -0.0001 0.0004 -0.0009
24 0.0006 0.0002 -0.0008 0.0037 -0.0025 0.0000 -0.0016 -0.0004
25 -0.0002 -0.0004 -0.0001 -0.0001 -0.0026 0.0021 -0.0008 -0.0003
26 -0.0010 0.0008 0.0002 -0.0005 0.0000 -0.0008 0.0001 -0.0015
27 -0.0010 0.0009 0.0002 -0.0013 0.0036 -0.0016 -0.0005 -0.0010
28 -0.0010 -0.0014 0.0003 -0.0017 -0.0069 0.0033 -0.0015 -0.0014
29 0.0001 0.0008 0.0003 0.0022 -0.0040 -0.0001 0.0008 -0.0019
30 0.0006 0.0003 -0.0002 -0.0007 0.0042 -0.0031 -0.0004 0.0005
31 0.0010 -0.0004 -0.0002 0.0009 0.0001 -0.0005 0.0010 -0.0000
32 0.0001 -0.0003 -0.0000 -0.0001 -0.0002 0.0000 -0.0000 -0.0002
33 0.0001 0.0000 0.0002 0.0001 0.0000 0.0002 -0.0001 -0.0000
34 0.0014 -0.0009 -0.0002 0.0011 0.0005 -0.0007 0.0011 0.0003
35 -0.0007 0.0002 0.0001 -0.0005 -0.0004 0.0003 -0.0005 -0.0002
36 0.0001 -0.0000 0.0001 0.0001 -0.0000 0.0002 0.0000 0.0000
37 0.0011 -0.0006 -0.0002 0.0012 0.0008 -0.0008 0.0011 0.0004
38 0.0006 -0.0005 -0.0001 0.0008 0.0001 -0.0003 0.0007 0.0000
39 -0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 -0.0001 -0.0000
40 -0.0055 -0.0028 -0.0007 -0.0015 0.0006 0.0000 -0.0013 0.0007
41 -0.0027 -0.0023 -0.0000 0.0013 0.0004 -0.0010 0.0005 -0.0008
42 0.0032 0.0030 0.0025 0.0007 0.0007 0.0000 -0.0010 -0.0015
43 -0.0009 0.0025 0.0014 -0.0004 0.0005 -0.0000 -0.0006 -0.0001
44 -0.0002 -0.0005 0.0014 0.0007 0.0008 -0.0009 0.0003 -0.0006
45 -0.0011 -0.0023 -0.0025 -0.0007 -0.0012 0.0007 -0.0009 -0.0002
46 -0.0022 0.0054 0.0026 -0.0012 0.0018 0.0001 -0.0012 0.0012
47 -0.0030 -0.0057 -0.0002 -0.0005 0.0007 -0.0013 -0.0002 0.0001
48 -0.0013 -0.0039 -0.0024 0.0009 0.0005 -0.0009 0.0003 -0.0008
49 0.1026 -0.1024 -0.0236 0.0003 -0.0102 -0.0033 -0.0005 -0.0093
50 -0.1024 0.2806 0.0506 0.0077 -0.0110 -0.0087 0.0021 -0.0052
51 -0.0236 0.0506 0.0581 -0.0092 0.0160 0.0017 0.0110 -0.0206
52 0.0003 0.0077 -0.0092 0.0882 0.0668 -0.0664 -0.0012 0.0063
53 -0.0102 -0.0110 0.0160 0.0668 0.1748 -0.1282 0.0035 0.0021
54 -0.0033 -0.0087 0.0017 -0.0664 -0.1282 0.1707 0.0093 0.0178
55 -0.0005 0.0021 0.0110 -0.0012 0.0035 0.0093 0.0760 0.0237
56 -0.0093 -0.0052 -0.0206 0.0063 0.0021 0.0178 0.0237 0.0688
57 -0.0009 0.0024 -0.0054 -0.0057 -0.0086 -0.0171 0.0743 0.0758
58 0.0005 -0.0001 -0.0000 0.0004 0.0005 -0.0004 0.0004 0.0003
59 0.0006 -0.0004 -0.0001 0.0006 0.0002 -0.0003 0.0006 0.0000
60 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0001 -0.0001 -0.0000
61 0.0004 -0.0007 -0.0001 0.0005 0.0001 -0.0002 0.0004 0.0000
62 -0.0007 0.0002 0.0001 -0.0005 -0.0003 0.0003 -0.0005 -0.0002
63 0.0000 -0.0000 0.0001 0.0001 0.0001 0.0001 -0.0001 -0.0000
57 58 59 60 61 62 63
1 -0.0621 0.0021 0.0027 -0.0001 0.0023 -0.0026 0.0000
2 -0.0685 0.0006 0.0001 0.0001 -0.0004 -0.0002 -0.0000
3 -0.2542 0.0002 0.0001 0.0009 0.0002 -0.0001 0.0009
4 0.0007 -0.0002 0.0042 -0.0001 0.0002 -0.0042 0.0000
5 0.0004 0.0041 0.0006 0.0002 -0.0041 0.0002 -0.0000
6 -0.0033 -0.0001 -0.0002 0.0029 0.0002 0.0003 0.0030
7 0.0025 -0.0047 0.0053 0.0008 -0.0020 -0.0034 -0.0000
8 0.0022 -0.0197 0.0018 -0.0006 -0.0031 0.0011 -0.0000
9 -0.0006 0.0012 -0.0004 -0.0013 0.0002 0.0000 0.0002
10 0.0015 -0.1135 -0.1138 0.0078 -0.0034 -0.0035 0.0001
11 0.0009 -0.1131 -0.2683 0.0153 -0.0030 0.0025 0.0002
12 -0.0001 0.0084 0.0150 -0.0357 0.0002 -0.0003 0.0027
13 0.0018 0.0084 -0.0139 0.0003 0.0082 0.0150 -0.0005
14 -0.0000 0.0120 -0.0127 0.0009 -0.0110 -0.0122 0.0007
15 0.0002 -0.0009 0.0005 -0.0016 -0.0002 0.0000 -0.0015
16 0.0012 -0.0038 0.0031 -0.0002 -0.1269 0.1222 0.0004
17 -0.0010 0.0027 0.0028 0.0000 0.1215 -0.2558 -0.0001
18 0.0001 -0.0000 0.0003 0.0027 0.0013 0.0001 -0.0349
19 0.0011 -0.0023 0.0032 -0.0002 -0.0056 -0.0056 0.0008
20 -0.0031 0.0029 0.0014 0.0000 0.0196 0.0027 0.0004
21 -0.0008 -0.0000 -0.0001 0.0002 -0.0001 -0.0000 -0.0013
22 -0.0020 -0.0004 0.0011 -0.0001 -0.0016 -0.0005 -0.0012
23 0.0007 0.0008 0.0012 0.0000 0.0038 -0.0028 -0.0005
24 0.0001 0.0000 0.0000 0.0004 0.0020 0.0015 -0.0004
25 -0.0008 -0.0002 0.0005 -0.0002 -0.0012 0.0059 0.0002
26 -0.0012 0.0012 0.0021 -0.0002 -0.0009 -0.0053 -0.0016
27 -0.0021 0.0006 0.0011 0.0001 -0.0005 -0.0019 0.0002
28 0.0009 0.0005 0.0018 0.0000 0.0006 0.0004 0.0022
29 -0.0004 0.0011 0.0014 0.0000 0.0006 -0.0026 0.0007
30 -0.0015 -0.0005 -0.0013 0.0003 -0.0018 -0.0003 -0.0008
31 0.0005 -0.0009 -0.0033 0.0001 -0.0010 0.0035 0.0000
32 0.0000 0.0028 -0.0047 0.0003 -0.0026 -0.0046 -0.0001
33 0.0002 -0.0002 0.0001 -0.0012 0.0001 0.0002 -0.0012
34 0.0012 -0.0011 -0.0023 0.0001 -0.0038 -0.0005 -0.0000
35 -0.0004 -0.0043 0.0000 0.0001 0.0077 -0.0049 0.0001
36 0.0002 0.0002 0.0000 0.0014 -0.0001 0.0001 -0.0004
37 0.0012 -0.0033 0.0006 -0.0001 -0.0014 0.0022 0.0001
38 0.0005 -0.0076 -0.0054 0.0001 0.0042 0.0004 0.0002
39 0.0001 0.0004 0.0002 -0.0004 -0.0002 -0.0000 0.0014
40 -0.0004 -0.0010 0.0002 -0.0013 -0.0002 -0.0011 -0.0000
41 0.0003 -0.0035 -0.0031 0.0005 -0.0009 0.0011 -0.0000
42 0.0004 0.0023 -0.0012 -0.0001 0.0001 -0.0001 0.0004
43 -0.0003 -0.0010 -0.0052 0.0005 -0.0000 -0.0007 -0.0001
44 0.0013 0.0010 -0.0050 0.0019 -0.0012 0.0019 0.0001
45 -0.0020 -0.0006 0.0023 -0.0000 0.0008 -0.0012 0.0003
46 0.0011 0.0003 -0.0001 0.0021 0.0006 -0.0017 0.0001
47 0.0011 -0.0006 -0.0026 -0.0007 -0.0012 0.0014 -0.0001
48 0.0001 -0.0018 -0.0000 -0.0010 -0.0006 0.0013 0.0002
49 -0.0009 0.0005 0.0006 -0.0000 0.0004 -0.0007 0.0000
50 0.0024 -0.0001 -0.0004 -0.0000 -0.0007 0.0002 -0.0000
51 -0.0054 -0.0000 -0.0001 0.0001 -0.0001 0.0001 0.0001
52 -0.0057 0.0004 0.0006 -0.0000 0.0005 -0.0005 0.0001
53 -0.0086 0.0005 0.0002 0.0000 0.0001 -0.0003 0.0001
54 -0.0171 -0.0004 -0.0003 0.0001 -0.0002 0.0003 0.0001
55 0.0743 0.0004 0.0006 -0.0001 0.0004 -0.0005 -0.0001
56 0.0758 0.0003 0.0000 -0.0000 0.0000 -0.0002 -0.0000
57 0.2690 0.0005 0.0004 -0.0000 0.0004 -0.0004 0.0000
58 0.0005 0.1191 0.1228 -0.0096 0.0001 0.0006 0.0000
59 0.0004 0.1228 0.2810 -0.0155 -0.0007 0.0015 0.0001
60 -0.0000 -0.0096 -0.0155 0.0324 0.0001 -0.0001 0.0006
61 0.0004 0.0001 -0.0007 0.0001 0.1332 -0.1320 -0.0018
62 -0.0004 0.0006 0.0015 -0.0001 -0.1320 0.2680 -0.0007
63 0.0000 0.0000 0.0001 0.0006 -0.0018 -0.0007 0.0315
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -3.8493 [ -18.4889]
d_dipole_x/ = -0.3259 [ -1.5654]
d_dipole_x/ = -2.1913 [ -10.5251]
d_dipole_x/ = -0.7174 [ -3.4460]
d_dipole_x/ = 1.0663 [ 5.1215]
d_dipole_x/ = -1.1860 [ -5.6967]
d_dipole_x/ = -9.3672 [ -44.9924]
d_dipole_x/ = -3.0434 [ -14.6180]
d_dipole_x/ = -2.1127 [ -10.1478]
d_dipole_x/ = -0.7365 [ -3.5376]
d_dipole_x/ = 0.4277 [ 2.0542]
d_dipole_x/ = 1.8522 [ 8.8967]
d_dipole_x/ = -2.3894 [ -11.4766]
d_dipole_x/ = -2.8542 [ -13.7093]
d_dipole_x/ = -1.3851 [ -6.6529]
d_dipole_x/ = -4.3763 [ -21.0203]
d_dipole_x/ = -4.0419 [ -19.4140]
d_dipole_x/ = 1.0846 [ 5.2095]
d_dipole_x/ = -4.2100 [ -20.2216]
d_dipole_x/ = -0.1460 [ -0.7013]
d_dipole_x/ = 3.0400 [ 14.6019]
d_dipole_x/ = -5.6782 [ -27.2737]
d_dipole_x/ = 4.6848 [ 22.5022]
d_dipole_x/ = 4.4973 [ 21.6016]
d_dipole_x/ = -0.4232 [ -2.0327]
d_dipole_x/ = 0.0879 [ 0.4220]
d_dipole_x/ = 1.8122 [ 8.7042]
d_dipole_x/ = -5.5878 [ -26.8396]
d_dipole_x/ = -1.2322 [ -5.9187]
d_dipole_x/ = 1.3884 [ 6.6689]
d_dipole_x/ = -3.5344 [ -16.9764]
d_dipole_x/ = 2.4422 [ 11.7304]
d_dipole_x/ = -2.7613 [ -13.2633]
d_dipole_x/ = -10.7398 [ -51.5857]
d_dipole_x/ = -1.5374 [ -7.3846]
d_dipole_x/ = -2.6500 [ -12.7287]
d_dipole_x/ = -9.2606 [ -44.4806]
d_dipole_x/ = -0.0375 [ -0.1804]
d_dipole_x/ = 0.0011 [ 0.0051]
d_dipole_x/ = -3.6901 [ -17.7242]
d_dipole_x/ = -1.6415 [ -7.8843]
d_dipole_x/ = -5.8681 [ -28.1859]
d_dipole_x/ = -4.1128 [ -19.7545]
d_dipole_x/ = -0.0200 [ -0.0962]
d_dipole_x/ = 0.2625 [ 1.2610]
d_dipole_x/ = -0.6058 [ -2.9097]
d_dipole_x/ = 0.2144 [ 1.0300]
d_dipole_x/ = 0.1777 [ 0.8534]
d_dipole_x/ = -1.1103 [ -5.3329]
d_dipole_x/ = -0.7087 [ -3.4039]
d_dipole_x/ = -0.5260 [ -2.5266]
d_dipole_x/ = 0.1201 [ 0.5769]
d_dipole_x/ = 0.1452 [ 0.6975]
d_dipole_x/ = -0.2051 [ -0.9851]
d_dipole_x/ = -0.5988 [ -2.8762]
d_dipole_x/ = 0.0350 [ 0.1679]
d_dipole_x/ = 0.2182 [ 1.0479]
d_dipole_x/ = 0.1585 [ 0.7611]
d_dipole_x/ = 0.1445 [ 0.6940]
d_dipole_x/ = -0.2351 [ -1.1293]
d_dipole_x/ = -0.4499 [ -2.1611]
d_dipole_x/ = -0.0607 [ -0.2917]
d_dipole_x/ = -0.4866 [ -2.3374]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0196 [ -0.0943]
d_dipole_y/ = -4.9070 [ -23.5694]
d_dipole_y/ = 0.3702 [ 1.7780]
d_dipole_y/ = 0.7036 [ 3.3797]
d_dipole_y/ = -0.7169 [ -3.4435]
d_dipole_y/ = 1.1256 [ 5.4063]
d_dipole_y/ = -2.3797 [ -11.4301]
d_dipole_y/ = -6.2122 [ -29.8385]
d_dipole_y/ = -1.9896 [ -9.5564]
d_dipole_y/ = 1.4805 [ 7.1111]
d_dipole_y/ = -7.0570 [ -33.8961]
d_dipole_y/ = -1.4332 [ -6.8840]
d_dipole_y/ = -1.8056 [ -8.6727]
d_dipole_y/ = -3.2674 [ -15.6938]
d_dipole_y/ = -2.4689 [ -11.8588]
d_dipole_y/ = -3.2156 [ -15.4454]
d_dipole_y/ = -6.2427 [ -29.9849]
d_dipole_y/ = -2.1934 [ -10.5353]
d_dipole_y/ = -0.1149 [ -0.5521]
d_dipole_y/ = -10.4172 [ -50.0362]
d_dipole_y/ = -0.6397 [ -3.0727]
d_dipole_y/ = 5.3739 [ 25.8122]
d_dipole_y/ = -3.4583 [ -16.6110]
d_dipole_y/ = -2.1202 [ -10.1837]
d_dipole_y/ = -0.0589 [ -0.2828]
d_dipole_y/ = -0.7377 [ -3.5432]
d_dipole_y/ = 0.8539 [ 4.1017]
d_dipole_y/ = -2.1819 [ -10.4803]
d_dipole_y/ = -3.9855 [ -19.1432]
d_dipole_y/ = 3.3230 [ 15.9610]
d_dipole_y/ = 2.2610 [ 10.8600]
d_dipole_y/ = -1.1210 [ -5.3844]
d_dipole_y/ = -0.3429 [ -1.6470]
d_dipole_y/ = 1.3121 [ 6.3023]
d_dipole_y/ = -4.7457 [ -22.7947]
d_dipole_y/ = 0.3605 [ 1.7313]
d_dipole_y/ = -0.6537 [ -3.1397]
d_dipole_y/ = -0.9004 [ -4.3249]
d_dipole_y/ = 0.0303 [ 0.1455]
d_dipole_y/ = -1.5807 [ -7.5925]
d_dipole_y/ = -0.1623 [ -0.7796]
d_dipole_y/ = -0.3695 [ -1.7747]
d_dipole_y/ = -0.5082 [ -2.4410]
d_dipole_y/ = -0.6920 [ -3.3241]
d_dipole_y/ = 0.2269 [ 1.0897]
d_dipole_y/ = 0.1093 [ 0.5251]
d_dipole_y/ = -0.5523 [ -2.6528]
d_dipole_y/ = -0.6162 [ -2.9599]
d_dipole_y/ = -0.4422 [ -2.1238]
d_dipole_y/ = -1.3680 [ -6.5709]
d_dipole_y/ = 0.2394 [ 1.1499]
d_dipole_y/ = -0.0032 [ -0.0154]
d_dipole_y/ = -0.4681 [ -2.2482]
d_dipole_y/ = -0.2567 [ -1.2329]
d_dipole_y/ = 0.0391 [ 0.1876]
d_dipole_y/ = 0.0686 [ 0.3294]
d_dipole_y/ = -0.2276 [ -1.0934]
d_dipole_y/ = 0.0325 [ 0.1559]
d_dipole_y/ = -0.5672 [ -2.7242]
d_dipole_y/ = 0.2566 [ 1.2326]
d_dipole_y/